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 1k3t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 P HA 0.305 nan 4.420 nan 0.000 0.321 2 P C -0.105 177.201 177.300 0.010 0.000 1.338 2 P CA -0.187 62.915 63.100 0.003 0.000 0.764 2 P CB 0.500 32.191 31.700 -0.015 0.000 1.641 3 I N 0.229 120.792 120.570 -0.012 0.000 2.668 3 I HA -0.016 4.153 4.170 -0.001 0.000 0.285 3 I C 0.877 177.010 176.117 0.028 0.000 1.168 3 I CA 0.255 61.554 61.300 -0.001 0.000 1.424 3 I CB -0.179 37.749 38.000 -0.119 0.000 1.377 3 I HN 0.002 nan 8.210 nan 0.000 0.560 4 K N 6.901 127.359 120.400 0.097 0.000 2.266 4 K HA 0.424 4.744 4.320 -0.001 0.000 0.274 4 K C -0.650 175.992 176.600 0.070 0.000 1.090 4 K CA -0.391 55.939 56.287 0.072 0.000 0.925 4 K CB 0.943 33.478 32.500 0.059 0.000 1.225 4 K HN 0.290 nan 8.250 nan 0.000 0.458 5 V N 1.042 120.969 119.914 0.021 0.000 2.630 5 V HA 0.672 4.792 4.120 -0.001 0.000 0.305 5 V C 0.621 176.679 176.094 -0.060 0.000 1.046 5 V CA -0.921 61.365 62.300 -0.023 0.000 0.934 5 V CB 2.050 33.851 31.823 -0.036 0.000 1.003 5 V HN 0.811 nan 8.190 nan 0.000 0.451 6 G N 3.387 112.075 108.800 -0.186 0.000 2.566 6 G HA2 0.744 4.703 3.960 -0.001 0.000 0.311 6 G HA3 0.744 4.703 3.960 -0.001 0.000 0.311 6 G C -1.168 173.646 174.900 -0.143 0.000 1.322 6 G CA -0.567 44.426 45.100 -0.178 0.000 0.969 6 G HN 0.593 nan 8.290 nan 0.000 0.490 7 I N 1.896 122.477 120.570 0.019 0.000 2.355 7 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 7 I C -0.026 176.193 176.117 0.170 0.000 0.999 7 I CA -0.658 60.676 61.300 0.057 0.000 1.163 7 I CB 1.809 39.867 38.000 0.097 0.000 1.316 7 I HN 0.424 nan 8.210 nan 0.000 0.454 8 N N 5.792 124.611 118.700 0.200 0.000 2.439 8 N HA 0.487 5.227 4.740 -0.001 0.000 0.249 8 N C -0.297 175.378 175.510 0.277 0.000 1.003 8 N CA -0.002 53.235 53.050 0.312 0.000 0.942 8 N CB 1.023 39.760 38.487 0.416 0.000 1.115 8 N HN 0.930 nan 8.380 nan 0.000 0.505 9 G N 2.920 111.886 108.800 0.277 0.000 3.367 9 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 9 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 9 G C -1.167 173.923 174.900 0.317 0.000 1.146 9 G CA -0.806 44.455 45.100 0.269 0.000 0.913 9 G HN 0.532 nan 8.290 nan 0.000 0.554 10 F N 3.715 123.720 119.950 0.092 0.000 2.761 10 F HA 0.558 5.084 4.527 -0.001 0.000 0.367 10 F C 1.110 176.976 175.800 0.110 0.000 1.386 10 F CA -0.076 57.928 58.000 0.007 0.000 1.177 10 F CB 0.264 39.113 39.000 -0.251 0.000 1.092 10 F HN 0.768 nan 8.300 nan 0.000 0.517 11 G N 0.587 109.425 108.800 0.063 0.000 2.666 11 G HA2 0.092 4.051 3.960 -0.001 0.000 0.207 11 G HA3 0.092 4.051 3.960 -0.001 0.000 0.207 11 G C 1.041 175.880 174.900 -0.102 0.000 1.481 11 G CA -0.371 44.745 45.100 0.026 0.000 1.071 11 G HN 0.322 nan 8.290 nan 0.000 0.572 12 R N -1.246 119.234 120.500 -0.034 0.000 2.115 12 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 12 R C 2.431 178.702 176.300 -0.049 0.000 1.111 12 R CA 0.758 56.832 56.100 -0.043 0.000 0.976 12 R CB -0.224 30.093 30.300 0.028 0.000 0.870 12 R HN 0.422 nan 8.270 nan 0.000 0.445 13 I N 0.150 120.713 120.570 -0.011 0.000 2.163 13 I HA -0.125 4.044 4.170 -0.001 0.000 0.240 13 I C 2.407 178.516 176.117 -0.014 0.000 1.081 13 I CA 1.746 63.059 61.300 0.021 0.000 1.353 13 I CB -1.543 36.495 38.000 0.064 0.000 1.054 13 I HN 0.379 nan 8.210 nan 0.000 0.407 14 G N 0.409 109.196 108.800 -0.021 0.000 2.422 14 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 14 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 14 G C 1.928 176.746 174.900 -0.136 0.000 1.146 14 G CA 0.361 45.476 45.100 0.024 0.000 0.769 14 G HN 0.255 nan 8.290 nan 0.000 0.547 15 R N -0.452 119.743 120.500 -0.508 0.000 2.073 15 R HA 0.053 4.392 4.340 -0.001 0.000 0.234 15 R C 2.658 178.813 176.300 -0.241 0.000 1.134 15 R CA 1.402 57.097 56.100 -0.673 0.000 0.952 15 R CB -0.285 29.637 30.300 -0.630 0.000 0.850 15 R HN 0.369 nan 8.270 nan 0.000 0.433 16 M N -0.233 119.260 119.600 -0.179 0.000 2.254 16 M HA -0.118 4.362 4.480 -0.001 0.000 0.265 16 M C 2.175 178.282 176.300 -0.322 0.000 1.066 16 M CA 0.938 56.113 55.300 -0.209 0.000 1.123 16 M CB 0.141 32.681 32.600 -0.100 0.000 1.388 16 M HN 0.004 nan 8.290 nan 0.000 0.425 17 V N -0.029 119.766 119.914 -0.198 0.000 2.358 17 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 17 V C 2.067 178.040 176.094 -0.201 0.000 1.047 17 V CA 1.765 63.925 62.300 -0.233 0.000 1.035 17 V CB -0.695 31.060 31.823 -0.114 0.000 0.658 17 V HN 0.406 nan 8.190 nan 0.000 0.452 18 F N 1.173 121.038 119.950 -0.143 0.000 2.095 18 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 18 F C 2.526 178.265 175.800 -0.103 0.000 1.104 18 F CA 2.087 60.051 58.000 -0.059 0.000 1.232 18 F CB -0.161 38.914 39.000 0.125 0.000 0.987 18 F HN 0.167 nan 8.300 nan 0.000 0.475 19 Q N 0.044 119.727 119.800 -0.194 0.000 2.291 19 Q HA -0.077 4.263 4.340 -0.001 0.000 0.205 19 Q C 2.347 178.139 176.000 -0.347 0.000 0.970 19 Q CA 0.974 56.686 55.803 -0.152 0.000 0.876 19 Q CB -0.365 28.379 28.738 0.009 0.000 0.935 19 Q HN 0.559 nan 8.270 nan 0.000 0.455 20 A N 1.314 123.732 122.820 -0.671 0.000 1.929 20 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 20 A C 2.096 179.269 177.584 -0.685 0.000 1.176 20 A CA 1.156 52.539 52.037 -1.090 0.000 0.628 20 A CB -0.426 17.642 19.000 -1.554 0.000 0.816 20 A HN 0.405 nan 8.150 nan 0.000 0.444 21 L N -1.135 119.766 121.223 -0.537 0.000 2.156 21 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 21 L C 2.117 178.778 176.870 -0.348 0.000 1.095 21 L CA 1.830 56.434 54.840 -0.393 0.000 0.770 21 L CB -1.437 40.416 42.059 -0.345 0.000 0.914 21 L HN 0.284 nan 8.230 nan 0.000 0.439 22 C N 0.322 119.363 119.300 -0.431 0.000 2.446 22 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 22 C C 2.716 177.506 174.990 -0.333 0.000 1.275 22 C CA 1.049 59.848 59.018 -0.365 0.000 1.727 22 C CB -1.023 26.496 27.740 -0.369 0.000 2.010 22 C HN 0.754 nan 8.230 nan 0.000 0.486 23 E N 0.971 121.036 120.200 -0.225 0.000 2.118 23 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 23 E C 0.692 177.274 176.600 -0.029 0.000 0.992 23 E CA 1.373 57.726 56.400 -0.079 0.000 0.804 23 E CB -0.139 29.647 29.700 0.143 0.000 0.741 23 E HN 0.546 nan 8.360 nan 0.000 0.458 24 D N -0.698 119.682 120.400 -0.033 0.000 2.324 24 D HA 0.090 4.730 4.640 -0.001 0.000 0.235 24 D C 0.736 177.007 176.300 -0.048 0.000 1.095 24 D CA 0.849 54.838 54.000 -0.019 0.000 0.871 24 D CB 0.336 41.129 40.800 -0.013 0.000 0.906 24 D HN 0.382 nan 8.370 nan 0.000 0.522 25 G N 0.888 109.652 108.800 -0.060 0.000 2.176 25 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.252 25 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.252 25 G C 0.915 175.795 174.900 -0.033 0.000 1.024 25 G CA 0.325 45.416 45.100 -0.017 0.000 0.755 25 G HN 0.440 nan 8.290 nan 0.000 0.507 26 L N -1.276 119.901 121.223 -0.078 0.000 2.416 26 L HA 0.364 4.704 4.340 -0.001 0.000 0.216 26 L C 1.552 178.349 176.870 -0.122 0.000 1.098 26 L CA -0.376 54.404 54.840 -0.100 0.000 0.840 26 L CB -0.041 41.940 42.059 -0.130 0.000 0.981 26 L HN 0.275 nan 8.230 nan 0.000 0.462 27 L N 1.359 122.507 121.223 -0.125 0.000 2.499 27 L HA 0.222 4.561 4.340 -0.001 0.000 0.273 27 L C 1.325 177.948 176.870 -0.412 0.000 1.195 27 L CA 1.198 55.915 54.840 -0.204 0.000 0.882 27 L CB 0.465 42.472 42.059 -0.087 0.000 1.133 27 L HN 0.327 nan 8.230 nan 0.000 0.483 28 G N 2.439 110.912 108.800 -0.544 0.000 2.228 28 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.270 28 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.270 28 G C 0.928 175.739 174.900 -0.148 0.000 0.976 28 G CA 1.049 45.832 45.100 -0.528 0.000 0.636 28 G HN 0.840 nan 8.290 nan 0.000 0.542 29 T N -1.817 112.666 114.554 -0.119 0.000 2.989 29 T HA 0.342 4.692 4.350 -0.001 0.000 0.250 29 T C 1.562 176.234 174.700 -0.046 0.000 0.981 29 T CA 1.473 63.544 62.100 -0.048 0.000 0.980 29 T CB 0.180 69.031 68.868 -0.028 0.000 1.133 29 T HN 0.440 nan 8.240 nan 0.000 0.489 30 E N -0.772 119.388 120.200 -0.067 0.000 2.467 30 E HA 0.274 4.623 4.350 -0.001 0.000 0.213 30 E C -0.378 176.177 176.600 -0.076 0.000 0.823 30 E CA -0.079 56.283 56.400 -0.063 0.000 1.233 30 E CB 0.890 30.551 29.700 -0.065 0.000 1.233 30 E HN 0.295 nan 8.360 nan 0.000 0.585 31 I N 2.144 122.660 120.570 -0.090 0.000 2.582 31 I HA 0.331 4.500 4.170 -0.001 0.000 0.292 31 I C -1.157 174.919 176.117 -0.068 0.000 1.066 31 I CA -0.689 60.559 61.300 -0.087 0.000 1.053 31 I CB 1.869 39.803 38.000 -0.109 0.000 1.241 31 I HN -0.039 nan 8.210 nan 0.000 0.421 32 D N 5.474 125.855 120.400 -0.032 0.000 2.349 32 D HA 0.253 4.893 4.640 -0.001 0.000 0.232 32 D C -0.294 176.019 176.300 0.021 0.000 1.071 32 D CA -0.227 53.771 54.000 -0.004 0.000 0.832 32 D CB 2.603 43.416 40.800 0.021 0.000 1.086 32 D HN 0.047 nan 8.370 nan 0.000 0.504 33 V N 4.064 124.010 119.914 0.054 0.000 2.370 33 V HA -0.009 4.111 4.120 -0.001 0.000 0.257 33 V C 1.715 177.843 176.094 0.057 0.000 1.064 33 V CA -0.206 62.141 62.300 0.078 0.000 0.975 33 V CB 0.902 32.839 31.823 0.189 0.000 1.067 33 V HN 0.385 nan 8.190 nan 0.000 0.485 34 V N 4.170 124.114 119.914 0.049 0.000 2.244 34 V HA -0.004 4.115 4.120 -0.001 0.000 0.244 34 V C 1.118 177.236 176.094 0.040 0.000 1.042 34 V CA 2.046 64.381 62.300 0.058 0.000 1.006 34 V CB -0.383 31.491 31.823 0.085 0.000 0.641 34 V HN 0.895 nan 8.190 nan 0.000 0.446 35 A N -1.193 121.660 122.820 0.056 0.000 2.532 35 A HA 0.772 5.091 4.320 -0.001 0.000 0.290 35 A C -1.387 176.161 177.584 -0.060 0.000 1.143 35 A CA -0.349 51.696 52.037 0.012 0.000 0.728 35 A CB 2.207 21.267 19.000 0.100 0.000 1.317 35 A HN 0.174 nan 8.150 nan 0.000 0.414 36 V N 0.667 120.460 119.914 -0.202 0.000 2.709 36 V HA 0.731 4.851 4.120 -0.001 0.000 0.308 36 V C -1.039 174.945 176.094 -0.184 0.000 1.062 36 V CA -0.394 61.709 62.300 -0.329 0.000 0.901 36 V CB 1.690 32.920 31.823 -0.988 0.000 1.003 36 V HN 1.716 nan 8.190 nan 0.000 0.425 37 V N 5.047 124.947 119.914 -0.023 0.000 2.628 37 V HA 0.912 5.031 4.120 -0.001 0.000 0.306 37 V C -0.958 175.226 176.094 0.150 0.000 1.045 37 V CA 0.146 62.481 62.300 0.057 0.000 0.905 37 V CB 1.769 33.626 31.823 0.055 0.000 0.997 37 V HN 1.135 nan 8.190 nan 0.000 0.436 38 D N 3.185 123.706 120.400 0.202 0.000 2.671 38 D HA 0.309 4.949 4.640 -0.001 0.000 0.273 38 D C 0.284 176.726 176.300 0.236 0.000 1.264 38 D CA -0.486 53.690 54.000 0.293 0.000 0.788 38 D CB 1.924 43.052 40.800 0.547 0.000 1.324 38 D HN 0.551 nan 8.370 nan 0.000 0.424 39 M N 0.655 120.377 119.600 0.205 0.000 2.447 39 M HA 0.155 4.634 4.480 -0.001 0.000 0.264 39 M C 0.180 176.549 176.300 0.115 0.000 1.095 39 M CA 0.401 55.783 55.300 0.136 0.000 1.125 39 M CB -0.055 32.607 32.600 0.104 0.000 1.389 39 M HN 0.306 nan 8.290 nan 0.000 0.459 40 N N -0.087 118.695 118.700 0.136 0.000 2.529 40 N HA 0.044 4.784 4.740 -0.001 0.000 0.278 40 N C 0.541 176.071 175.510 0.033 0.000 1.146 40 N CA 0.456 53.515 53.050 0.015 0.000 0.980 40 N CB 1.030 39.427 38.487 -0.150 0.000 1.124 40 N HN 0.101 nan 8.380 nan 0.000 0.458 41 T N -1.775 112.765 114.554 -0.024 0.000 3.004 41 T HA 0.120 4.470 4.350 -0.001 0.000 0.266 41 T C 0.140 174.840 174.700 0.000 0.000 0.986 41 T CA -0.377 61.760 62.100 0.060 0.000 0.902 41 T CB -0.136 68.768 68.868 0.061 0.000 1.118 41 T HN 0.354 nan 8.240 nan 0.000 0.522 42 D N 2.223 122.551 120.400 -0.121 0.000 2.380 42 D HA 0.384 5.023 4.640 -0.001 0.000 0.270 42 D C 1.415 177.667 176.300 -0.081 0.000 1.363 42 D CA 0.143 54.098 54.000 -0.075 0.000 1.057 42 D CB 0.806 41.575 40.800 -0.051 0.000 1.096 42 D HN 0.389 nan 8.370 nan 0.000 0.524 43 A N 4.077 126.963 122.820 0.110 0.000 1.972 43 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 43 A C 1.920 179.642 177.584 0.229 0.000 1.169 43 A CA 1.201 53.405 52.037 0.278 0.000 0.635 43 A CB -0.148 18.981 19.000 0.216 0.000 0.810 43 A HN 0.525 nan 8.150 nan 0.000 0.446 44 E N -1.475 118.822 120.200 0.162 0.000 2.106 44 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 44 E C 1.769 178.514 176.600 0.242 0.000 0.984 44 E CA 1.331 57.836 56.400 0.175 0.000 0.806 44 E CB -0.404 29.372 29.700 0.128 0.000 0.750 44 E HN 0.745 nan 8.360 nan 0.000 0.458 45 Y N 0.072 120.404 120.300 0.053 0.000 2.242 45 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 45 Y C 1.564 177.576 175.900 0.186 0.000 1.137 45 Y CA 1.146 59.284 58.100 0.063 0.000 1.181 45 Y CB -0.397 38.010 38.460 -0.089 0.000 0.989 45 Y HN 0.032 nan 8.280 nan 0.000 0.527 46 F N -0.412 119.546 119.950 0.013 0.000 2.134 46 F HA -0.194 4.333 4.527 -0.001 0.000 0.299 46 F C 2.619 178.404 175.800 -0.024 0.000 1.097 46 F CA 0.835 58.809 58.000 -0.042 0.000 1.264 46 F CB -0.627 38.432 39.000 0.098 0.000 1.001 46 F HN 0.122 nan 8.300 nan 0.000 0.479 47 A N -0.370 122.603 122.820 0.255 0.000 1.908 47 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 47 A C 1.948 179.612 177.584 0.134 0.000 1.181 47 A CA 1.802 53.939 52.037 0.166 0.000 0.627 47 A CB -1.472 17.635 19.000 0.178 0.000 0.818 47 A HN 0.563 nan 8.150 nan 0.000 0.445 48 Y N 0.508 120.854 120.300 0.076 0.000 2.181 48 Y HA -0.227 4.323 4.550 -0.001 0.000 0.288 48 Y C 2.410 178.351 175.900 0.067 0.000 1.146 48 Y CA 2.289 60.461 58.100 0.121 0.000 1.164 48 Y CB -0.411 38.163 38.460 0.191 0.000 0.982 48 Y HN 0.438 nan 8.280 nan 0.000 0.515 49 Q N -0.540 119.157 119.800 -0.172 0.000 2.167 49 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 49 Q C 2.390 178.248 176.000 -0.238 0.000 0.970 49 Q CA 1.637 57.270 55.803 -0.284 0.000 0.855 49 Q CB -0.112 28.454 28.738 -0.287 0.000 0.911 49 Q HN 0.615 nan 8.270 nan 0.000 0.438 50 M N -0.069 119.412 119.600 -0.199 0.000 2.288 50 M HA -0.107 4.372 4.480 -0.001 0.000 0.266 50 M C 2.087 178.214 176.300 -0.288 0.000 1.072 50 M CA 1.116 56.245 55.300 -0.285 0.000 1.132 50 M CB 0.164 32.607 32.600 -0.261 0.000 1.386 50 M HN -0.058 nan 8.290 nan 0.000 0.432 51 R N -0.732 119.613 120.500 -0.260 0.000 2.090 51 R HA -0.054 4.286 4.340 -0.001 0.000 0.228 51 R C -0.627 175.323 176.300 -0.584 0.000 1.110 51 R CA 0.987 56.849 56.100 -0.396 0.000 0.973 51 R CB 0.276 30.207 30.300 -0.614 0.000 0.869 51 R HN 0.284 nan 8.270 nan 0.000 0.440 52 Y N -0.152 120.052 120.300 -0.160 0.000 2.331 52 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 52 Y C -0.895 174.934 175.900 -0.118 0.000 0.960 52 Y CA -1.637 56.381 58.100 -0.136 0.000 1.130 52 Y CB 1.670 39.998 38.460 -0.219 0.000 1.164 52 Y HN -0.093 nan 8.280 nan 0.000 0.458 53 D N 1.829 122.295 120.400 0.110 0.000 2.481 53 D HA 0.096 4.736 4.640 -0.001 0.000 0.246 53 D C 1.028 177.353 176.300 0.043 0.000 1.109 53 D CA -0.069 53.978 54.000 0.079 0.000 0.845 53 D CB 1.925 42.809 40.800 0.141 0.000 1.160 53 D HN 0.733 nan 8.370 nan 0.000 0.534 54 T N 0.537 115.103 114.554 0.019 0.000 2.759 54 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 54 T C 1.596 176.251 174.700 -0.076 0.000 1.042 54 T CA 1.806 63.901 62.100 -0.008 0.000 1.140 54 T CB -0.077 68.795 68.868 0.007 0.000 0.864 54 T HN 0.229 nan 8.240 nan 0.000 0.455 55 V N 0.262 120.071 119.914 -0.175 0.000 2.672 55 V HA 0.129 4.248 4.120 -0.001 0.000 0.242 55 V C 2.253 178.063 176.094 -0.473 0.000 1.059 55 V CA 0.733 62.820 62.300 -0.355 0.000 1.081 55 V CB -0.414 31.086 31.823 -0.539 0.000 0.752 55 V HN 0.601 nan 8.190 nan 0.000 0.472 56 H N 0.895 119.896 119.070 -0.115 0.000 2.548 56 H HA 0.442 4.998 4.556 -0.001 0.000 0.268 56 H C 1.287 176.508 175.328 -0.179 0.000 0.975 56 H CA 0.901 56.788 56.048 -0.267 0.000 1.195 56 H CB 0.244 29.755 29.762 -0.418 0.000 1.397 56 H HN 0.668 nan 8.280 nan 0.000 0.572 57 G N 0.978 109.777 108.800 -0.001 0.000 2.500 57 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.209 57 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.209 57 G C -0.876 174.079 174.900 0.091 0.000 1.283 57 G CA -0.850 44.267 45.100 0.027 0.000 0.960 57 G HN 0.154 nan 8.290 nan 0.000 0.528 58 K N 0.002 120.458 120.400 0.093 0.000 2.248 58 K HA 0.407 4.727 4.320 -0.001 0.000 0.281 58 K C -0.042 176.640 176.600 0.136 0.000 1.054 58 K CA -0.518 55.829 56.287 0.099 0.000 0.903 58 K CB 1.297 33.852 32.500 0.093 0.000 1.077 58 K HN 0.384 nan 8.250 nan 0.000 0.474 59 F N 2.944 122.870 119.950 -0.041 0.000 2.642 59 F HA -0.124 4.402 4.527 -0.001 0.000 0.371 59 F C 1.086 176.888 175.800 0.003 0.000 1.120 59 F CA 0.591 58.590 58.000 -0.003 0.000 1.331 59 F CB 0.505 39.508 39.000 0.003 0.000 1.044 59 F HN 0.469 nan 8.300 nan 0.000 0.594 60 K N 4.933 125.095 120.400 -0.397 0.000 2.404 60 K HA 0.087 4.407 4.320 -0.001 0.000 0.194 60 K C -0.596 175.839 176.600 -0.274 0.000 1.023 60 K CA 0.210 56.320 56.287 -0.294 0.000 1.094 60 K CB 0.127 32.489 32.500 -0.230 0.000 0.841 60 K HN 0.557 nan 8.250 nan 0.000 0.523 61 Y N 1.163 120.974 120.300 -0.814 0.000 2.409 61 Y HA 0.147 4.696 4.550 -0.001 0.000 0.339 61 Y C 0.359 176.187 175.900 -0.120 0.000 1.033 61 Y CA -1.337 56.495 58.100 -0.447 0.000 1.094 61 Y CB 1.450 39.647 38.460 -0.439 0.000 1.210 61 Y HN 0.013 nan 8.280 nan 0.000 0.456 62 E N 2.132 122.411 120.200 0.132 0.000 2.392 62 E HA 0.253 4.602 4.350 -0.001 0.000 0.264 62 E C -1.574 175.157 176.600 0.219 0.000 1.024 62 E CA -0.220 56.263 56.400 0.138 0.000 0.903 62 E CB 0.844 30.586 29.700 0.069 0.000 0.963 62 E HN 0.354 nan 8.360 nan 0.000 0.432 63 V N 3.890 123.933 119.914 0.216 0.000 2.482 63 V HA 0.342 4.462 4.120 -0.001 0.000 0.295 63 V C -0.029 176.151 176.094 0.143 0.000 1.026 63 V CA -0.798 61.632 62.300 0.217 0.000 0.856 63 V CB 1.597 33.561 31.823 0.235 0.000 1.001 63 V HN 0.732 nan 8.190 nan 0.000 0.424 64 T N 2.774 117.398 114.554 0.117 0.000 2.907 64 T HA 0.811 5.160 4.350 -0.001 0.000 0.290 64 T C -0.238 174.514 174.700 0.087 0.000 1.066 64 T CA -0.168 61.988 62.100 0.093 0.000 1.012 64 T CB 2.117 71.026 68.868 0.070 0.000 1.184 64 T HN 0.975 nan 8.240 nan 0.000 0.522 65 T N -0.633 113.969 114.554 0.079 0.000 2.907 65 T HA 0.861 5.211 4.350 -0.001 0.000 0.292 65 T C -0.598 174.134 174.700 0.054 0.000 1.043 65 T CA -0.546 61.598 62.100 0.073 0.000 1.003 65 T CB 1.781 70.703 68.868 0.091 0.000 1.084 65 T HN 0.589 nan 8.240 nan 0.000 0.483 66 T N 0.710 115.292 114.554 0.045 0.000 2.647 66 T HA 0.619 4.969 4.350 -0.001 0.000 0.295 66 T C -1.334 173.385 174.700 0.032 0.000 1.126 66 T CA -1.247 60.874 62.100 0.034 0.000 1.040 66 T CB 1.494 70.376 68.868 0.024 0.000 1.472 66 T HN 0.704 nan 8.240 nan 0.000 0.500 67 K N 1.256 121.670 120.400 0.024 0.000 2.270 67 K HA 0.498 4.818 4.320 -0.001 0.000 0.255 67 K C 1.037 177.647 176.600 0.016 0.000 0.936 67 K CA -0.611 55.689 56.287 0.021 0.000 0.809 67 K CB 1.855 34.366 32.500 0.019 0.000 1.131 67 K HN 0.711 nan 8.250 nan 0.000 0.427 68 S N 0.520 116.229 115.700 0.015 0.000 2.383 68 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 68 S C 0.978 175.583 174.600 0.009 0.000 1.026 68 S CA 0.608 58.815 58.200 0.011 0.000 0.981 68 S CB -0.171 63.034 63.200 0.009 0.000 0.818 68 S HN 0.709 nan 8.310 nan 0.000 0.472 69 S N 0.173 115.879 115.700 0.009 0.000 2.546 69 S HA 0.589 5.059 4.470 -0.001 0.000 0.274 69 S C -2.988 171.617 174.600 0.008 0.000 1.121 69 S CA -1.383 56.821 58.200 0.008 0.000 0.887 69 S CB 1.736 64.939 63.200 0.006 0.000 1.094 69 S HN -0.080 nan 8.310 nan 0.000 0.474 70 P HA -0.067 nan 4.420 nan 0.000 0.226 70 P C 1.504 178.809 177.300 0.007 0.000 1.146 70 P CA 1.158 64.263 63.100 0.008 0.000 0.773 70 P CB 0.050 31.755 31.700 0.007 0.000 0.772 71 S N -0.587 115.117 115.700 0.006 0.000 2.345 71 S HA -0.075 4.395 4.470 -0.001 0.000 0.220 71 S C 0.915 175.519 174.600 0.006 0.000 1.031 71 S CA 0.486 58.689 58.200 0.005 0.000 0.996 71 S CB -1.145 62.057 63.200 0.004 0.000 0.882 71 S HN -0.120 nan 8.310 nan 0.000 0.445 72 V N 2.982 122.901 119.914 0.008 0.000 2.726 72 V HA 0.009 4.128 4.120 -0.001 0.000 0.304 72 V C 1.864 177.965 176.094 0.011 0.000 1.115 72 V CA 0.412 62.718 62.300 0.010 0.000 1.264 72 V CB -0.697 31.134 31.823 0.013 0.000 0.867 72 V HN 0.617 nan 8.190 nan 0.000 0.498 73 A N 4.803 127.629 122.820 0.010 0.000 1.908 73 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 73 A C 0.922 178.514 177.584 0.013 0.000 1.181 73 A CA 2.056 54.099 52.037 0.010 0.000 0.627 73 A CB -0.201 18.804 19.000 0.008 0.000 0.818 73 A HN 1.036 nan 8.150 nan 0.000 0.445 74 K N -1.455 118.955 120.400 0.018 0.000 2.575 74 K HA 0.473 4.793 4.320 -0.001 0.000 0.279 74 K C -1.912 174.707 176.600 0.032 0.000 0.969 74 K CA -0.841 55.459 56.287 0.023 0.000 0.868 74 K CB 0.463 32.976 32.500 0.022 0.000 1.457 74 K HN -0.107 nan 8.250 nan 0.000 0.426 75 D N 1.853 122.277 120.400 0.039 0.000 2.730 75 D HA -0.067 4.572 4.640 -0.001 0.000 0.225 75 D C 0.017 176.353 176.300 0.061 0.000 1.107 75 D CA 1.037 55.066 54.000 0.049 0.000 0.837 75 D CB 0.347 41.183 40.800 0.060 0.000 1.171 75 D HN 0.741 nan 8.370 nan 0.000 0.498 76 D N -0.862 119.571 120.400 0.055 0.000 2.525 76 D HA 0.008 4.647 4.640 -0.001 0.000 0.231 76 D C -0.356 175.971 176.300 0.045 0.000 1.216 76 D CA -0.142 53.894 54.000 0.061 0.000 0.813 76 D CB 0.067 40.891 40.800 0.040 0.000 1.108 76 D HN 0.171 nan 8.370 nan 0.000 0.524 77 T N 1.765 116.341 114.554 0.037 0.000 2.812 77 T HA 0.394 4.743 4.350 -0.001 0.000 0.282 77 T C -0.516 174.195 174.700 0.019 0.000 0.990 77 T CA -0.656 61.451 62.100 0.012 0.000 0.960 77 T CB 1.879 70.755 68.868 0.013 0.000 0.948 77 T HN -0.024 nan 8.240 nan 0.000 0.438 78 L N 3.665 124.876 121.223 -0.020 0.000 2.334 78 L HA 0.550 4.889 4.340 -0.001 0.000 0.277 78 L C -0.244 176.637 176.870 0.019 0.000 1.075 78 L CA -0.485 54.351 54.840 -0.007 0.000 0.804 78 L CB 1.564 43.567 42.059 -0.095 0.000 1.174 78 L HN 0.420 nan 8.230 nan 0.000 0.438 79 V N 4.547 124.496 119.914 0.059 0.000 2.326 79 V HA 0.341 4.461 4.120 -0.001 0.000 0.281 79 V C -0.011 176.162 176.094 0.132 0.000 1.015 79 V CA -0.656 61.688 62.300 0.073 0.000 0.823 79 V CB 1.864 33.712 31.823 0.042 0.000 1.009 79 V HN 0.437 nan 8.190 nan 0.000 0.436 80 V N 4.584 124.624 119.914 0.210 0.000 2.313 80 V HA 0.431 4.550 4.120 -0.001 0.000 0.278 80 V C 0.693 176.945 176.094 0.264 0.000 1.017 80 V CA -0.567 61.943 62.300 0.351 0.000 0.823 80 V CB 0.768 32.965 31.823 0.623 0.000 1.010 80 V HN 1.018 nan 8.190 nan 0.000 0.443 81 N N 4.036 122.770 118.700 0.057 0.000 2.735 81 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 81 N C 1.076 176.472 175.510 -0.189 0.000 1.083 81 N CA 1.863 54.786 53.050 -0.211 0.000 0.703 81 N CB -1.001 37.082 38.487 -0.674 0.000 1.005 81 N HN 1.448 nan 8.380 nan 0.000 0.550 82 G N -1.965 106.733 108.800 -0.170 0.000 2.299 82 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.237 82 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.237 82 G C -0.182 174.483 174.900 -0.391 0.000 1.027 82 G CA 0.302 45.212 45.100 -0.316 0.000 0.619 82 G HN 0.675 nan 8.290 nan 0.000 0.513 83 H N 1.688 120.773 119.070 0.025 0.000 2.690 83 H HA 0.408 4.963 4.556 -0.001 0.000 0.314 83 H C 0.671 176.033 175.328 0.056 0.000 1.069 83 H CA -0.079 55.999 56.048 0.051 0.000 1.436 83 H CB 0.507 30.320 29.762 0.086 0.000 1.462 83 H HN 0.371 nan 8.280 nan 0.000 0.511 84 R N 3.424 123.990 120.500 0.109 0.000 2.265 84 R HA 0.433 4.773 4.340 -0.001 0.000 0.314 84 R C -0.176 176.158 176.300 0.057 0.000 1.053 84 R CA -0.289 55.847 56.100 0.060 0.000 0.931 84 R CB 0.730 31.050 30.300 0.032 0.000 1.024 84 R HN 0.476 nan 8.270 nan 0.000 0.457 85 I N 3.931 124.505 120.570 0.008 0.000 2.466 85 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 85 I C -0.747 175.318 176.117 -0.087 0.000 1.026 85 I CA -0.936 60.332 61.300 -0.053 0.000 1.078 85 I CB 1.834 39.745 38.000 -0.148 0.000 1.249 85 I HN 0.281 nan 8.210 nan 0.000 0.429 86 L N 5.584 126.763 121.223 -0.072 0.000 2.334 86 L HA 0.393 4.733 4.340 -0.001 0.000 0.277 86 L C -0.601 176.201 176.870 -0.114 0.000 1.075 86 L CA 0.007 54.808 54.840 -0.066 0.000 0.804 86 L CB 1.145 43.189 42.059 -0.025 0.000 1.174 86 L HN 0.606 nan 8.230 nan 0.000 0.438 87 C N 3.280 122.536 119.300 -0.074 0.000 2.307 87 C HA 0.657 5.116 4.460 -0.001 0.000 0.340 87 C C 0.210 175.197 174.990 -0.005 0.000 1.275 87 C CA -0.947 58.035 59.018 -0.059 0.000 1.811 87 C CB 0.501 28.294 27.740 0.087 0.000 2.372 87 C HN 0.598 nan 8.230 nan 0.000 0.531 88 V N 3.664 123.568 119.914 -0.017 0.000 2.769 88 V HA 0.616 4.736 4.120 -0.001 0.000 0.312 88 V C -0.366 175.742 176.094 0.024 0.000 1.061 88 V CA -0.648 61.642 62.300 -0.018 0.000 0.931 88 V CB 1.734 33.505 31.823 -0.086 0.000 1.010 88 V HN 0.805 nan 8.190 nan 0.000 0.433 89 K N 3.502 123.915 120.400 0.021 0.000 2.326 89 K HA 0.528 4.848 4.320 -0.001 0.000 0.275 89 K C 0.219 176.837 176.600 0.030 0.000 1.018 89 K CA 0.432 56.746 56.287 0.046 0.000 0.962 89 K CB 1.269 33.789 32.500 0.033 0.000 0.953 89 K HN 1.185 nan 8.250 nan 0.000 0.475 90 A N 4.225 127.089 122.820 0.073 0.000 2.462 90 A HA 0.134 4.453 4.320 -0.001 0.000 0.243 90 A C -0.132 177.490 177.584 0.064 0.000 1.076 90 A CA -0.086 52.005 52.037 0.089 0.000 0.773 90 A CB 0.335 19.420 19.000 0.142 0.000 1.010 90 A HN 0.687 nan 8.150 nan 0.000 0.493 91 Q N 0.601 120.434 119.800 0.056 0.000 2.301 91 Q HA 0.338 4.678 4.340 -0.001 0.000 0.267 91 Q C 0.783 176.845 176.000 0.104 0.000 1.035 91 Q CA -0.638 55.184 55.803 0.032 0.000 0.856 91 Q CB 1.699 30.407 28.738 -0.050 0.000 1.337 91 Q HN 0.842 nan 8.270 nan 0.000 0.450 92 R N 0.501 121.058 120.500 0.095 0.000 2.120 92 R HA 0.002 4.342 4.340 -0.001 0.000 0.234 92 R C -0.008 176.404 176.300 0.187 0.000 1.123 92 R CA 0.923 57.115 56.100 0.154 0.000 0.975 92 R CB 0.211 30.566 30.300 0.091 0.000 0.866 92 R HN 0.472 nan 8.270 nan 0.000 0.446 93 N N 0.610 119.332 118.700 0.036 0.000 2.407 93 N HA 0.150 4.889 4.740 -0.001 0.000 0.277 93 N C -2.303 173.066 175.510 -0.235 0.000 0.995 93 N CA -1.699 51.305 53.050 -0.077 0.000 0.903 93 N CB 1.783 40.241 38.487 -0.048 0.000 1.218 93 N HN -0.208 nan 8.380 nan 0.000 0.487 94 P HA -0.095 nan 4.420 nan 0.000 0.219 94 P C 1.112 178.209 177.300 -0.339 0.000 1.146 94 P CA 0.930 63.648 63.100 -0.637 0.000 0.808 94 P CB 0.325 31.228 31.700 -1.329 0.000 0.779 95 A N -0.102 122.577 122.820 -0.236 0.000 2.076 95 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 95 A C 1.917 179.433 177.584 -0.114 0.000 1.160 95 A CA 1.766 53.733 52.037 -0.117 0.000 0.653 95 A CB -1.136 17.813 19.000 -0.084 0.000 0.801 95 A HN 0.107 nan 8.150 nan 0.000 0.455 96 D N -0.496 119.819 120.400 -0.142 0.000 2.277 96 D HA 0.036 4.676 4.640 -0.001 0.000 0.208 96 D C 0.442 176.616 176.300 -0.211 0.000 0.962 96 D CA 0.140 54.057 54.000 -0.138 0.000 0.865 96 D CB -0.095 40.641 40.800 -0.108 0.000 0.939 96 D HN 0.162 nan 8.370 nan 0.000 0.510 97 L N 2.166 123.191 121.223 -0.331 0.000 2.483 97 L HA 0.032 4.371 4.340 -0.001 0.000 0.276 97 L C -1.534 175.005 176.870 -0.552 0.000 1.213 97 L CA -0.728 53.757 54.840 -0.591 0.000 0.843 97 L CB -0.388 41.028 42.059 -1.072 0.000 1.107 97 L HN -0.062 nan 8.230 nan 0.000 0.487 98 P HA -0.005 nan 4.420 nan 0.000 0.228 98 P C 0.862 178.094 177.300 -0.114 0.000 1.764 98 P CA 0.030 62.983 63.100 -0.245 0.000 0.929 98 P CB -0.209 31.383 31.700 -0.180 0.000 1.675 99 W N 1.063 122.366 121.300 0.004 0.000 2.315 99 W HA -0.165 4.494 4.660 -0.001 0.000 0.323 99 W C 2.587 179.100 176.519 -0.011 0.000 1.233 99 W CA 1.013 58.358 57.345 -0.000 0.000 1.267 99 W CB -1.270 28.196 29.460 0.009 0.000 1.160 99 W HN 0.130 nan 8.180 nan 0.000 0.474 100 G N 0.724 109.667 108.800 0.239 0.000 2.491 100 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 100 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 100 G C 1.351 176.300 174.900 0.082 0.000 1.180 100 G CA 1.449 46.621 45.100 0.120 0.000 0.774 100 G HN 0.213 nan 8.290 nan 0.000 0.562 101 K N -0.412 120.022 120.400 0.057 0.000 2.089 101 K HA -0.088 4.232 4.320 -0.001 0.000 0.210 101 K C 2.306 178.935 176.600 0.048 0.000 1.048 101 K CA 1.007 57.314 56.287 0.033 0.000 0.926 101 K CB -0.295 32.207 32.500 0.004 0.000 0.714 101 K HN 0.171 nan 8.250 nan 0.000 0.448 102 L N -0.443 120.827 121.223 0.080 0.000 2.291 102 L HA 0.018 4.357 4.340 -0.001 0.000 0.214 102 L C 1.452 178.379 176.870 0.096 0.000 1.120 102 L CA 1.681 56.580 54.840 0.097 0.000 0.799 102 L CB -0.924 41.235 42.059 0.166 0.000 0.925 102 L HN 0.566 nan 8.230 nan 0.000 0.446 103 G N -0.975 107.882 108.800 0.094 0.000 2.136 103 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 103 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 103 G C 0.275 175.211 174.900 0.059 0.000 0.989 103 G CA 0.186 45.325 45.100 0.065 0.000 0.682 103 G HN 0.134 nan 8.290 nan 0.000 0.522 104 V N 1.007 120.974 119.914 0.088 0.000 2.488 104 V HA 0.354 4.473 4.120 -0.001 0.000 0.277 104 V C 1.386 177.423 176.094 -0.095 0.000 1.046 104 V CA 0.848 63.154 62.300 0.010 0.000 0.986 104 V CB 1.297 33.136 31.823 0.027 0.000 0.989 104 V HN 0.670 nan 8.190 nan 0.000 0.475 105 E N 3.642 123.759 120.200 -0.139 0.000 2.290 105 E HA 0.070 4.419 4.350 -0.001 0.000 0.197 105 E C -0.550 175.703 176.600 -0.579 0.000 0.948 105 E CA 0.131 56.333 56.400 -0.330 0.000 0.895 105 E CB 0.217 29.685 29.700 -0.387 0.000 0.865 105 E HN 0.622 nan 8.360 nan 0.000 0.486 106 Y N 1.258 121.427 120.300 -0.218 0.000 2.331 106 Y HA 0.466 5.015 4.550 -0.001 0.000 0.338 106 Y C -0.380 175.278 175.900 -0.403 0.000 0.992 106 Y CA -1.155 56.794 58.100 -0.253 0.000 1.121 106 Y CB 1.942 40.294 38.460 -0.180 0.000 1.184 106 Y HN -0.211 nan 8.280 nan 0.000 0.469 107 V N 5.510 125.206 119.914 -0.364 0.000 2.417 107 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 107 V C -0.115 175.798 176.094 -0.302 0.000 1.024 107 V CA -0.896 61.063 62.300 -0.567 0.000 0.861 107 V CB 1.525 32.739 31.823 -1.016 0.000 0.985 107 V HN 0.617 nan 8.190 nan 0.000 0.436 108 I N 4.176 124.612 120.570 -0.223 0.000 2.291 108 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 108 I C 0.202 176.285 176.117 -0.055 0.000 1.064 108 I CA -0.309 60.932 61.300 -0.100 0.000 1.269 108 I CB 1.066 39.033 38.000 -0.054 0.000 1.418 108 I HN 0.563 nan 8.210 nan 0.000 0.485 109 E N 5.256 125.449 120.200 -0.012 0.000 1.941 109 E HA 0.103 4.453 4.350 -0.001 0.000 0.275 109 E C 0.602 177.299 176.600 0.161 0.000 1.113 109 E CA -0.201 56.263 56.400 0.108 0.000 0.878 109 E CB 0.610 30.411 29.700 0.169 0.000 1.070 109 E HN 0.559 nan 8.360 nan 0.000 0.399 110 S N 1.461 117.268 115.700 0.178 0.000 2.578 110 S HA -0.035 4.435 4.470 -0.001 0.000 0.231 110 S C 1.462 176.162 174.600 0.166 0.000 0.994 110 S CA 0.325 58.621 58.200 0.161 0.000 0.956 110 S CB -0.228 63.056 63.200 0.138 0.000 0.870 110 S HN 0.459 nan 8.310 nan 0.000 0.494 111 T N -1.514 113.170 114.554 0.216 0.000 2.881 111 T HA 0.208 4.557 4.350 -0.001 0.000 0.270 111 T C 1.918 176.661 174.700 0.072 0.000 1.068 111 T CA 1.538 63.739 62.100 0.169 0.000 1.131 111 T CB -1.090 67.908 68.868 0.216 0.000 0.871 111 T HN 1.406 nan 8.240 nan 0.000 0.479 112 G N 0.924 109.764 108.800 0.066 0.000 2.179 112 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 112 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 112 G C 0.687 175.542 174.900 -0.075 0.000 0.977 112 G CA 0.451 45.560 45.100 0.015 0.000 0.641 112 G HN 0.587 nan 8.290 nan 0.000 0.533 113 L N -1.382 119.706 121.223 -0.226 0.000 2.513 113 L HA 0.437 4.777 4.340 -0.001 0.000 0.222 113 L C 0.942 177.468 176.870 -0.574 0.000 1.096 113 L CA 0.256 54.788 54.840 -0.514 0.000 0.857 113 L CB 0.134 41.597 42.059 -0.995 0.000 1.026 113 L HN 0.141 nan 8.230 nan 0.000 0.469 114 F N -1.200 118.806 119.950 0.093 0.000 2.893 114 F HA 0.249 4.775 4.527 -0.001 0.000 0.340 114 F C 1.530 177.390 175.800 0.100 0.000 1.300 114 F CA -0.291 57.766 58.000 0.096 0.000 1.227 114 F CB -0.093 38.984 39.000 0.128 0.000 1.044 114 F HN -0.263 nan 8.300 nan 0.000 0.512 115 T N 0.180 114.835 114.554 0.168 0.000 3.023 115 T HA 0.188 4.537 4.350 -0.001 0.000 0.266 115 T C 1.206 175.976 174.700 0.118 0.000 1.093 115 T CA 0.578 62.754 62.100 0.126 0.000 1.129 115 T CB -0.042 68.869 68.868 0.071 0.000 0.899 115 T HN 0.310 nan 8.240 nan 0.000 0.491 116 A N 1.473 124.366 122.820 0.123 0.000 2.363 116 A HA 0.352 4.671 4.320 -0.001 0.000 0.270 116 A C 1.615 179.274 177.584 0.124 0.000 1.121 116 A CA -0.434 51.666 52.037 0.106 0.000 0.800 116 A CB 0.428 19.483 19.000 0.090 0.000 1.052 116 A HN 0.086 nan 8.150 nan 0.000 0.493 117 K N 2.019 122.481 120.400 0.103 0.000 2.044 117 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 117 K C 1.929 178.592 176.600 0.105 0.000 1.049 117 K CA 1.959 58.311 56.287 0.107 0.000 0.927 117 K CB -0.345 32.211 32.500 0.093 0.000 0.713 117 K HN 0.820 nan 8.250 nan 0.000 0.443 118 A N 0.594 123.468 122.820 0.090 0.000 2.015 118 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 118 A C 2.286 179.917 177.584 0.079 0.000 1.163 118 A CA 1.720 53.803 52.037 0.076 0.000 0.646 118 A CB -0.436 18.601 19.000 0.062 0.000 0.806 118 A HN 0.431 nan 8.150 nan 0.000 0.448 119 A N 0.002 122.892 122.820 0.116 0.000 1.898 119 A HA 0.193 4.512 4.320 -0.001 0.000 0.216 119 A C 2.462 180.099 177.584 0.088 0.000 1.181 119 A CA 1.864 53.994 52.037 0.156 0.000 0.620 119 A CB -0.919 18.257 19.000 0.295 0.000 0.819 119 A HN 1.005 nan 8.150 nan 0.000 0.442 120 A N -0.334 122.575 122.820 0.149 0.000 1.969 120 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 120 A C 1.829 179.473 177.584 0.100 0.000 1.169 120 A CA 1.512 53.643 52.037 0.157 0.000 0.635 120 A CB -0.497 18.633 19.000 0.218 0.000 0.810 120 A HN 0.633 nan 8.150 nan 0.000 0.445 121 E N -0.514 119.732 120.200 0.077 0.000 2.130 121 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 121 E C 2.085 178.693 176.600 0.014 0.000 0.998 121 E CA 0.753 57.190 56.400 0.061 0.000 0.806 121 E CB -0.454 29.282 29.700 0.059 0.000 0.738 121 E HN 0.639 nan 8.360 nan 0.000 0.459 122 G N 1.298 110.059 108.800 -0.066 0.000 2.661 122 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.224 122 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.224 122 G C 1.205 176.049 174.900 -0.094 0.000 1.114 122 G CA 1.473 46.492 45.100 -0.135 0.000 0.751 122 G HN 0.361 nan 8.290 nan 0.000 0.609 123 H N -0.181 118.917 119.070 0.047 0.000 2.421 123 H HA -0.021 4.534 4.556 -0.001 0.000 0.298 123 H C 2.589 178.006 175.328 0.149 0.000 1.087 123 H CA 1.117 57.282 56.048 0.194 0.000 1.330 123 H CB -0.075 29.741 29.762 0.090 0.000 1.388 123 H HN 0.222 nan 8.280 nan 0.000 0.526 124 L N 0.314 121.627 121.223 0.150 0.000 2.156 124 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 124 L C 2.524 179.426 176.870 0.053 0.000 1.095 124 L CA 0.995 55.871 54.840 0.060 0.000 0.770 124 L CB -1.117 40.943 42.059 0.001 0.000 0.914 124 L HN 0.190 nan 8.230 nan 0.000 0.439 125 R N 0.452 120.981 120.500 0.049 0.000 2.115 125 R HA -0.087 4.253 4.340 -0.001 0.000 0.230 125 R C 1.890 178.216 176.300 0.043 0.000 1.111 125 R CA 1.284 57.398 56.100 0.024 0.000 0.976 125 R CB -0.267 30.032 30.300 -0.001 0.000 0.870 125 R HN 0.358 nan 8.270 nan 0.000 0.445 126 G N -1.540 107.321 108.800 0.101 0.000 3.026 126 G HA2 0.222 4.181 3.960 -0.001 0.000 0.208 126 G HA3 0.222 4.181 3.960 -0.001 0.000 0.208 126 G C 0.725 175.740 174.900 0.192 0.000 1.169 126 G CA 0.336 45.505 45.100 0.114 0.000 0.788 126 G HN 0.566 nan 8.290 nan 0.000 0.533 127 G N -1.563 107.335 108.800 0.163 0.000 2.255 127 G HA2 0.159 4.119 3.960 -0.001 0.000 0.196 127 G HA3 0.159 4.119 3.960 -0.001 0.000 0.196 127 G C 0.537 175.495 174.900 0.097 0.000 0.998 127 G CA 0.053 45.233 45.100 0.133 0.000 0.656 127 G HN 1.183 nan 8.290 nan 0.000 0.490 128 A N -0.080 122.797 122.820 0.095 0.000 2.322 128 A HA 0.825 5.145 4.320 -0.001 0.000 0.269 128 A C 1.133 178.635 177.584 -0.137 0.000 1.094 128 A CA 0.643 52.615 52.037 -0.107 0.000 0.807 128 A CB 0.564 19.382 19.000 -0.304 0.000 1.047 128 A HN 0.347 nan 8.150 nan 0.000 0.487 129 R N -0.386 119.970 120.500 -0.240 0.000 2.146 129 R HA 0.142 4.482 4.340 -0.001 0.000 0.206 129 R C -0.327 175.852 176.300 -0.202 0.000 1.049 129 R CA 0.734 56.693 56.100 -0.236 0.000 1.029 129 R CB 0.177 30.288 30.300 -0.316 0.000 0.949 129 R HN 0.500 nan 8.270 nan 0.000 0.471 130 K N 0.396 120.620 120.400 -0.293 0.000 2.502 130 K HA 0.418 4.738 4.320 -0.001 0.000 0.257 130 K C -1.316 175.216 176.600 -0.113 0.000 0.938 130 K CA -0.736 55.478 56.287 -0.121 0.000 0.819 130 K CB 2.798 35.251 32.500 -0.078 0.000 1.333 130 K HN -0.225 nan 8.250 nan 0.000 0.434 131 V N 1.467 121.377 119.914 -0.006 0.000 2.588 131 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 131 V C -0.555 175.552 176.094 0.023 0.000 1.042 131 V CA -1.029 61.253 62.300 -0.030 0.000 0.877 131 V CB 2.134 33.977 31.823 0.033 0.000 0.996 131 V HN 0.415 nan 8.190 nan 0.000 0.425 132 V N 6.053 125.960 119.914 -0.010 0.000 2.350 132 V HA 0.464 4.584 4.120 -0.001 0.000 0.285 132 V C -0.066 176.039 176.094 0.019 0.000 1.014 132 V CA -0.339 61.959 62.300 -0.004 0.000 0.831 132 V CB 1.456 33.252 31.823 -0.046 0.000 1.000 132 V HN 0.694 nan 8.190 nan 0.000 0.433 133 I N 4.168 124.773 120.570 0.060 0.000 2.441 133 I HA 0.189 4.359 4.170 -0.001 0.000 0.287 133 I C 1.040 177.224 176.117 0.113 0.000 1.049 133 I CA 0.175 61.535 61.300 0.100 0.000 1.381 133 I CB 1.693 39.765 38.000 0.120 0.000 1.409 133 I HN 0.700 nan 8.210 nan 0.000 0.523 134 S N 5.195 120.981 115.700 0.143 0.000 3.149 134 S HA 0.723 5.193 4.470 -0.001 0.000 0.228 134 S C -0.041 174.727 174.600 0.280 0.000 1.393 134 S CA -0.355 57.992 58.200 0.244 0.000 1.224 134 S CB -0.180 63.147 63.200 0.211 0.000 1.112 134 S HN 0.808 nan 8.310 nan 0.000 0.502 135 A N 0.896 123.840 122.820 0.207 0.000 2.522 135 A HA 0.716 5.035 4.320 -0.001 0.000 0.291 135 A C -3.414 174.223 177.584 0.089 0.000 1.039 135 A CA -1.345 50.746 52.037 0.090 0.000 0.643 135 A CB -0.103 18.929 19.000 0.053 0.000 1.310 135 A HN 0.326 nan 8.150 nan 0.000 0.436 136 P HA 0.510 nan 4.420 nan 0.000 0.272 136 P C -0.251 177.080 177.300 0.053 0.000 1.223 136 P CA 0.475 63.602 63.100 0.046 0.000 0.784 136 P CB 1.079 32.794 31.700 0.024 0.000 0.923 137 A N 1.370 124.221 122.820 0.052 0.000 2.437 137 A HA 0.830 5.149 4.320 -0.001 0.000 0.292 137 A C -0.494 177.120 177.584 0.050 0.000 1.173 137 A CA -0.284 51.789 52.037 0.060 0.000 0.785 137 A CB 1.083 20.127 19.000 0.072 0.000 1.351 137 A HN 0.533 nan 8.150 nan 0.000 0.431 138 S N -1.973 113.760 115.700 0.056 0.000 2.704 138 S HA 0.722 5.191 4.470 -0.001 0.000 0.296 138 S C 0.499 175.132 174.600 0.054 0.000 1.138 138 S CA 0.156 58.385 58.200 0.047 0.000 0.875 138 S CB 1.168 64.392 63.200 0.041 0.000 1.151 138 S HN 2.709 nan 8.310 nan 0.000 0.500 139 G N -0.402 108.427 108.800 0.048 0.000 2.137 139 G HA2 0.335 4.295 3.960 -0.001 0.000 0.237 139 G HA3 0.335 4.295 3.960 -0.001 0.000 0.237 139 G C 1.388 176.320 174.900 0.053 0.000 1.002 139 G CA 0.471 45.601 45.100 0.051 0.000 0.702 139 G HN 2.558 nan 8.290 nan 0.000 0.515 140 G N -0.630 108.199 108.800 0.048 0.000 2.693 140 G HA2 0.432 4.392 3.960 -0.001 0.000 0.226 140 G HA3 0.432 4.392 3.960 -0.001 0.000 0.226 140 G C 0.421 175.355 174.900 0.057 0.000 1.354 140 G CA 1.887 47.016 45.100 0.049 0.000 0.873 140 G HN 2.814 nan 8.290 nan 0.000 0.562 141 A N -1.787 121.071 122.820 0.063 0.000 2.432 141 A HA 0.510 4.830 4.320 -0.001 0.000 0.684 141 A C 0.078 177.677 177.584 0.025 0.000 0.151 141 A CA 1.022 53.098 52.037 0.065 0.000 0.058 141 A CB -1.135 17.909 19.000 0.072 0.000 3.959 141 A HN 2.445 nan 8.150 nan 0.000 0.546 142 K N 1.887 122.279 120.400 -0.014 0.000 2.491 142 K HA 0.351 4.670 4.320 -0.001 0.000 0.279 142 K C 0.362 176.919 176.600 -0.072 0.000 1.026 142 K CA 1.569 57.777 56.287 -0.130 0.000 1.070 142 K CB 0.080 32.301 32.500 -0.465 0.000 0.887 142 K HN 0.732 nan 8.250 nan 0.000 0.481 143 T N 6.149 120.672 114.554 -0.052 0.000 2.744 143 T HA 0.420 4.769 4.350 -0.001 0.000 0.291 143 T C -0.364 174.311 174.700 -0.041 0.000 0.957 143 T CA -0.542 61.542 62.100 -0.025 0.000 1.002 143 T CB 0.147 69.011 68.868 -0.006 0.000 0.919 143 T HN 0.374 nan 8.240 nan 0.000 0.468 144 L N 3.521 124.723 121.223 -0.035 0.000 2.356 144 L HA 0.672 5.012 4.340 -0.001 0.000 0.277 144 L C -0.699 176.144 176.870 -0.046 0.000 0.996 144 L CA -1.132 53.686 54.840 -0.037 0.000 0.822 144 L CB 2.019 44.062 42.059 -0.026 0.000 1.256 144 L HN 0.309 nan 8.230 nan 0.000 0.413 145 V N 4.158 124.039 119.914 -0.055 0.000 2.407 145 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 145 V C 0.353 176.375 176.094 -0.120 0.000 1.018 145 V CA -0.613 61.640 62.300 -0.080 0.000 0.842 145 V CB 1.770 33.555 31.823 -0.064 0.000 0.996 145 V HN 0.667 nan 8.190 nan 0.000 0.426 146 M N 3.438 122.918 119.600 -0.201 0.000 2.260 146 M HA 0.202 4.681 4.480 -0.001 0.000 0.348 146 M C 1.470 177.597 176.300 -0.290 0.000 1.342 146 M CA 1.339 56.409 55.300 -0.383 0.000 1.040 146 M CB -0.499 31.845 32.600 -0.427 0.000 1.810 146 M HN 1.057 nan 8.290 nan 0.000 0.453 147 G N 2.638 111.281 108.800 -0.263 0.000 2.179 147 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.260 147 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.260 147 G C 0.510 175.322 174.900 -0.146 0.000 0.977 147 G CA 0.374 45.424 45.100 -0.083 0.000 0.641 147 G HN 0.545 nan 8.290 nan 0.000 0.533 148 V N 0.726 120.517 119.914 -0.205 0.000 2.939 148 V HA 0.203 4.323 4.120 -0.001 0.000 0.228 148 V C 1.719 177.631 176.094 -0.304 0.000 1.162 148 V CA 1.646 63.643 62.300 -0.505 0.000 1.222 148 V CB 0.104 31.733 31.823 -0.323 0.000 1.053 148 V HN 0.604 nan 8.190 nan 0.000 0.504 149 N N 0.360 118.986 118.700 -0.123 0.000 2.194 149 N HA 0.006 4.745 4.740 -0.001 0.000 0.231 149 N C 1.198 176.661 175.510 -0.079 0.000 1.247 149 N CA 0.488 53.494 53.050 -0.074 0.000 0.884 149 N CB -0.775 37.690 38.487 -0.038 0.000 1.146 149 N HN 0.787 nan 8.380 nan 0.000 0.516 150 H N -1.011 117.929 119.070 -0.217 0.000 2.518 150 H HA -0.002 4.554 4.556 -0.001 0.000 0.292 150 H C 0.768 175.992 175.328 -0.174 0.000 1.068 150 H CA 1.427 57.303 56.048 -0.287 0.000 1.275 150 H CB -0.573 28.858 29.762 -0.552 0.000 1.375 150 H HN 0.420 nan 8.280 nan 0.000 0.563 151 H N 0.167 118.953 119.070 -0.473 0.000 2.556 151 H HA 0.026 4.582 4.556 -0.001 0.000 0.268 151 H C 1.247 176.593 175.328 0.031 0.000 0.996 151 H CA 0.489 56.440 56.048 -0.161 0.000 1.157 151 H CB 0.322 29.939 29.762 -0.242 0.000 1.355 151 H HN 0.640 nan 8.280 nan 0.000 0.597 152 E N 0.171 120.453 120.200 0.136 0.000 2.435 152 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 152 E C -0.215 176.529 176.600 0.241 0.000 1.029 152 E CA -0.170 56.315 56.400 0.141 0.000 0.865 152 E CB 0.161 29.905 29.700 0.074 0.000 0.833 152 E HN 0.402 nan 8.360 nan 0.000 0.510 153 Y N 2.733 123.138 120.300 0.175 0.000 2.805 153 Y HA -0.111 4.439 4.550 -0.001 0.000 0.331 153 Y C -0.126 175.942 175.900 0.281 0.000 1.241 153 Y CA 0.266 58.525 58.100 0.265 0.000 1.546 153 Y CB 0.080 38.690 38.460 0.251 0.000 1.248 153 Y HN -0.156 nan 8.280 nan 0.000 0.559 154 N N 8.763 127.323 118.700 -0.234 0.000 2.573 154 N HA 0.218 4.957 4.740 -0.001 0.000 0.262 154 N C -2.167 172.832 175.510 -0.852 0.000 1.029 154 N CA -1.996 50.735 53.050 -0.532 0.000 0.882 154 N CB 1.566 39.805 38.487 -0.412 0.000 1.204 154 N HN 0.364 nan 8.380 nan 0.000 0.519 155 P HA -0.186 nan 4.420 nan 0.000 0.219 155 P C 0.790 177.936 177.300 -0.257 0.000 1.153 155 P CA 1.372 64.165 63.100 -0.510 0.000 0.865 155 P CB 0.302 31.892 31.700 -0.183 0.000 0.788 156 S N -2.326 113.243 115.700 -0.218 0.000 2.664 156 S HA 0.165 4.635 4.470 -0.001 0.000 0.245 156 S C 1.271 175.692 174.600 -0.298 0.000 1.019 156 S CA -0.403 57.792 58.200 -0.009 0.000 0.996 156 S CB -0.439 62.869 63.200 0.181 0.000 0.878 156 S HN 0.008 nan 8.310 nan 0.000 0.493 157 E N 0.091 119.947 120.200 -0.574 0.000 2.201 157 E HA 0.113 4.462 4.350 -0.001 0.000 0.193 157 E C -0.479 175.673 176.600 -0.747 0.000 0.957 157 E CA 0.253 56.297 56.400 -0.592 0.000 0.858 157 E CB 0.290 29.622 29.700 -0.613 0.000 0.816 157 E HN 0.662 nan 8.360 nan 0.000 0.475 158 H N -0.508 118.254 119.070 -0.513 0.000 2.641 158 H HA 0.234 4.789 4.556 -0.001 0.000 0.295 158 H C -0.090 175.076 175.328 -0.270 0.000 1.070 158 H CA -0.201 55.673 56.048 -0.289 0.000 1.257 158 H CB 0.804 30.568 29.762 0.003 0.000 1.393 158 H HN 0.167 nan 8.280 nan 0.000 0.464 159 H N 1.333 120.526 119.070 0.206 0.000 2.545 159 H HA 0.183 4.739 4.556 -0.001 0.000 0.283 159 H C 0.011 175.414 175.328 0.126 0.000 0.997 159 H CA -0.034 56.098 56.048 0.140 0.000 1.269 159 H CB 1.037 30.840 29.762 0.067 0.000 1.451 159 H HN 0.264 nan 8.280 nan 0.000 0.508 160 V N 3.226 123.274 119.914 0.222 0.000 2.350 160 V HA 0.309 4.428 4.120 -0.001 0.000 0.285 160 V C -0.439 175.733 176.094 0.130 0.000 1.014 160 V CA -0.735 61.660 62.300 0.159 0.000 0.831 160 V CB 1.384 33.298 31.823 0.152 0.000 1.000 160 V HN 0.168 nan 8.190 nan 0.000 0.433 161 V N 1.892 121.868 119.914 0.102 0.000 3.001 161 V HA 0.855 4.975 4.120 -0.001 0.000 0.314 161 V C -0.202 175.922 176.094 0.049 0.000 1.099 161 V CA -0.668 61.670 62.300 0.063 0.000 0.989 161 V CB 2.174 34.024 31.823 0.045 0.000 1.040 161 V HN 0.669 nan 8.190 nan 0.000 0.434 162 S N 1.304 117.025 115.700 0.035 0.000 2.451 162 S HA 0.415 4.884 4.470 -0.001 0.000 0.301 162 S C 0.390 175.009 174.600 0.032 0.000 1.116 162 S CA -0.454 57.775 58.200 0.048 0.000 1.093 162 S CB 0.925 64.157 63.200 0.054 0.000 1.017 162 S HN 0.971 nan 8.310 nan 0.000 0.482 163 N N 3.558 122.290 118.700 0.053 0.000 2.370 163 N HA 0.368 5.107 4.740 -0.001 0.000 0.198 163 N C 0.563 176.162 175.510 0.149 0.000 1.156 163 N CA 0.795 53.861 53.050 0.027 0.000 0.839 163 N CB -0.293 38.139 38.487 -0.091 0.000 0.989 163 N HN 0.955 nan 8.380 nan 0.000 0.468 164 A N -0.815 122.093 122.820 0.147 0.000 5.950 164 A HA -0.153 4.167 4.320 -0.001 0.000 0.259 164 A C 0.192 177.876 177.584 0.166 0.000 2.176 164 A CA 0.554 52.668 52.037 0.128 0.000 0.709 164 A CB -2.093 16.954 19.000 0.078 0.000 1.054 164 A HN 0.854 nan 8.150 nan 0.000 0.357 165 S N -1.573 114.153 115.700 0.043 0.000 2.648 165 S HA 0.549 5.019 4.470 -0.001 0.000 0.305 165 S C 1.336 175.814 174.600 -0.204 0.000 1.094 165 S CA 0.349 58.434 58.200 -0.192 0.000 0.983 165 S CB 1.065 64.205 63.200 -0.099 0.000 1.101 165 S HN 2.486 nan 8.310 nan 0.000 0.514 166 C N 0.321 119.392 119.300 -0.383 0.000 2.429 166 C HA -0.009 4.451 4.460 -0.001 0.000 0.277 166 C C 2.457 177.362 174.990 -0.141 0.000 1.262 166 C CA 1.426 60.395 59.018 -0.082 0.000 1.733 166 C CB -2.232 25.567 27.740 0.099 0.000 2.010 166 C HN 0.899 nan 8.230 nan 0.000 0.483 167 T N 1.305 115.800 114.554 -0.098 0.000 2.788 167 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 167 T C 1.821 176.365 174.700 -0.261 0.000 1.044 167 T CA 2.368 64.305 62.100 -0.272 0.000 1.139 167 T CB -0.674 68.176 68.868 -0.031 0.000 0.867 167 T HN 0.723 nan 8.240 nan 0.000 0.454 168 T N 2.188 116.664 114.554 -0.130 0.000 2.904 168 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 168 T C 1.881 176.523 174.700 -0.097 0.000 1.059 168 T CA 0.605 62.649 62.100 -0.093 0.000 1.137 168 T CB -0.241 68.604 68.868 -0.039 0.000 0.879 168 T HN 0.402 nan 8.240 nan 0.000 0.467 169 N N 0.399 119.055 118.700 -0.074 0.000 2.459 169 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 169 N C 1.975 177.409 175.510 -0.126 0.000 1.046 169 N CA 0.526 53.546 53.050 -0.051 0.000 0.904 169 N CB -0.131 38.397 38.487 0.068 0.000 0.964 169 N HN 0.394 nan 8.380 nan 0.000 0.444 170 C N 0.213 119.342 119.300 -0.286 0.000 2.538 170 C HA 0.181 4.640 4.460 -0.001 0.000 0.281 170 C C 2.528 177.405 174.990 -0.189 0.000 1.320 170 C CA -0.148 58.678 59.018 -0.320 0.000 1.714 170 C CB -1.078 26.197 27.740 -0.775 0.000 2.095 170 C HN 0.350 nan 8.230 nan 0.000 0.497 171 L N 1.211 122.315 121.223 -0.198 0.000 2.095 171 L HA 0.080 4.420 4.340 -0.001 0.000 0.204 171 L C 2.829 179.644 176.870 -0.091 0.000 1.080 171 L CA 1.830 56.592 54.840 -0.130 0.000 0.759 171 L CB -0.943 41.042 42.059 -0.124 0.000 0.914 171 L HN 0.451 nan 8.230 nan 0.000 0.439 172 A N 1.100 123.873 122.820 -0.078 0.000 1.873 172 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 172 A C -0.202 177.374 177.584 -0.013 0.000 1.193 172 A CA 1.949 53.959 52.037 -0.044 0.000 0.629 172 A CB -2.001 16.971 19.000 -0.047 0.000 0.826 172 A HN 0.384 nan 8.150 nan 0.000 0.447 173 P HA -0.160 nan 4.420 nan 0.000 0.216 173 P C 1.358 178.672 177.300 0.024 0.000 1.150 173 P CA 0.980 64.091 63.100 0.019 0.000 0.843 173 P CB -0.110 31.586 31.700 -0.007 0.000 0.787 174 I N -1.166 119.382 120.570 -0.037 0.000 2.163 174 I HA -0.141 4.028 4.170 -0.001 0.000 0.240 174 I C 2.298 178.348 176.117 -0.111 0.000 1.081 174 I CA 1.426 62.671 61.300 -0.091 0.000 1.353 174 I CB -1.452 36.478 38.000 -0.117 0.000 1.054 174 I HN -0.132 nan 8.210 nan 0.000 0.407 175 V N 0.679 120.532 119.914 -0.101 0.000 2.343 175 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 175 V C 2.598 178.679 176.094 -0.023 0.000 1.051 175 V CA 1.922 64.151 62.300 -0.118 0.000 1.036 175 V CB -1.103 30.665 31.823 -0.092 0.000 0.654 175 V HN 0.498 nan 8.190 nan 0.000 0.451 176 H N -0.139 118.901 119.070 -0.049 0.000 2.319 176 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 176 H C 2.283 177.637 175.328 0.043 0.000 1.092 176 H CA 2.161 58.211 56.048 0.003 0.000 1.302 176 H CB 0.220 30.002 29.762 0.034 0.000 1.373 176 H HN 0.295 nan 8.280 nan 0.000 0.497 177 V N 1.407 121.347 119.914 0.043 0.000 2.358 177 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 177 V C 2.953 179.063 176.094 0.027 0.000 1.047 177 V CA 1.399 63.718 62.300 0.032 0.000 1.035 177 V CB -0.576 31.264 31.823 0.027 0.000 0.658 177 V HN 0.356 nan 8.190 nan 0.000 0.452 178 L N -0.445 120.769 121.223 -0.014 0.000 2.079 178 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 178 L C 2.411 179.326 176.870 0.074 0.000 1.081 178 L CA 1.214 56.092 54.840 0.062 0.000 0.752 178 L CB -0.639 41.297 42.059 -0.206 0.000 0.896 178 L HN 0.223 nan 8.230 nan 0.000 0.433 179 V N -0.345 119.546 119.914 -0.040 0.000 2.302 179 V HA -0.243 3.877 4.120 -0.001 0.000 0.243 179 V C 2.487 178.502 176.094 -0.131 0.000 1.036 179 V CA 1.679 63.938 62.300 -0.068 0.000 1.020 179 V CB -0.408 31.373 31.823 -0.069 0.000 0.657 179 V HN 0.384 nan 8.190 nan 0.000 0.453 180 K N -0.017 120.251 120.400 -0.219 0.000 2.097 180 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 180 K C 1.901 178.384 176.600 -0.195 0.000 1.049 180 K CA 1.303 57.432 56.287 -0.263 0.000 0.933 180 K CB -0.013 32.236 32.500 -0.418 0.000 0.717 180 K HN 0.375 nan 8.250 nan 0.000 0.442 181 E N -0.702 119.410 120.200 -0.146 0.000 2.511 181 E HA -0.015 4.334 4.350 -0.001 0.000 0.196 181 E C 0.945 177.257 176.600 -0.480 0.000 1.066 181 E CA 0.846 57.099 56.400 -0.243 0.000 0.871 181 E CB 0.554 30.184 29.700 -0.117 0.000 0.863 181 E HN 0.614 nan 8.360 nan 0.000 0.520 182 G N 0.761 109.345 108.800 -0.359 0.000 2.157 182 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.239 182 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.239 182 G C 0.686 175.400 174.900 -0.311 0.000 0.982 182 G CA 0.249 45.154 45.100 -0.325 0.000 0.650 182 G HN 0.257 nan 8.290 nan 0.000 0.527 183 F N 1.233 121.186 119.950 0.005 0.000 2.206 183 F HA 0.380 4.907 4.527 -0.001 0.000 0.298 183 F C 2.190 178.050 175.800 0.099 0.000 1.090 183 F CA 1.656 59.693 58.000 0.063 0.000 1.323 183 F CB -0.715 38.334 39.000 0.081 0.000 1.028 183 F HN 1.047 nan 8.300 nan 0.000 0.492 184 G N 0.147 109.072 108.800 0.207 0.000 2.880 184 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.617 184 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.617 184 G C -1.134 173.892 174.900 0.210 0.000 1.493 184 G CA -0.519 44.663 45.100 0.137 0.000 0.916 184 G HN 0.244 nan 8.290 nan 0.000 0.553 185 V N 1.437 121.437 119.914 0.142 0.000 2.419 185 V HA 0.410 4.530 4.120 -0.001 0.000 0.287 185 V C 1.104 177.288 176.094 0.150 0.000 1.017 185 V CA 0.435 62.843 62.300 0.180 0.000 0.844 185 V CB 1.225 33.064 31.823 0.027 0.000 1.011 185 V HN 1.016 nan 8.190 nan 0.000 0.429 186 Q N 3.286 123.193 119.800 0.179 0.000 2.123 186 Q HA 0.052 4.391 4.340 -0.001 0.000 0.196 186 Q C 0.619 176.678 176.000 0.099 0.000 0.958 186 Q CA 1.539 57.410 55.803 0.113 0.000 0.841 186 Q CB 0.645 29.445 28.738 0.104 0.000 0.915 186 Q HN 0.878 nan 8.270 nan 0.000 0.455 187 T N -3.153 111.473 114.554 0.121 0.000 2.885 187 T HA 0.712 5.061 4.350 -0.001 0.000 0.322 187 T C -0.575 174.201 174.700 0.125 0.000 1.387 187 T CA -0.413 61.745 62.100 0.097 0.000 1.041 187 T CB 1.750 70.666 68.868 0.080 0.000 1.287 187 T HN 0.203 nan 8.240 nan 0.000 0.491 188 G N 1.039 109.895 108.800 0.094 0.000 2.766 188 G HA2 0.610 4.569 3.960 -0.001 0.000 0.297 188 G HA3 0.610 4.569 3.960 -0.001 0.000 0.297 188 G C -1.923 173.007 174.900 0.049 0.000 1.431 188 G CA -0.867 44.291 45.100 0.097 0.000 1.042 188 G HN 0.879 nan 8.290 nan 0.000 0.542 189 L N 1.631 122.877 121.223 0.039 0.000 2.386 189 L HA 0.714 5.053 4.340 -0.001 0.000 0.271 189 L C -0.029 176.851 176.870 0.018 0.000 0.993 189 L CA -0.991 53.864 54.840 0.026 0.000 0.819 189 L CB 2.399 44.479 42.059 0.036 0.000 1.294 189 L HN 0.767 nan 8.230 nan 0.000 0.414 190 M N 1.766 121.369 119.600 0.005 0.000 2.294 190 M HA 0.619 5.098 4.480 -0.001 0.000 0.335 190 M C -1.099 175.201 176.300 0.000 0.000 1.079 190 M CA 0.185 55.481 55.300 -0.007 0.000 0.982 190 M CB 1.961 34.542 32.600 -0.031 0.000 1.651 190 M HN 0.334 nan 8.290 nan 0.000 0.437 191 T N 2.507 117.068 114.554 0.012 0.000 2.812 191 T HA 0.450 4.799 4.350 -0.001 0.000 0.282 191 T C -0.800 173.901 174.700 0.001 0.000 0.990 191 T CA -0.487 61.642 62.100 0.048 0.000 0.960 191 T CB 1.508 70.460 68.868 0.140 0.000 0.948 191 T HN 0.792 nan 8.240 nan 0.000 0.438 192 T N 3.968 118.500 114.554 -0.036 0.000 2.771 192 T HA 0.609 4.959 4.350 -0.001 0.000 0.281 192 T C -0.245 174.411 174.700 -0.072 0.000 0.982 192 T CA -0.642 61.386 62.100 -0.120 0.000 0.978 192 T CB -0.030 68.669 68.868 -0.280 0.000 0.930 192 T HN 0.445 nan 8.240 nan 0.000 0.447 193 I N 5.876 126.411 120.570 -0.058 0.000 2.306 193 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 193 I C -0.102 176.025 176.117 0.017 0.000 1.036 193 I CA -0.732 60.581 61.300 0.022 0.000 1.221 193 I CB 0.475 38.461 38.000 -0.024 0.000 1.385 193 I HN 0.526 nan 8.210 nan 0.000 0.472 194 H N 4.641 123.728 119.070 0.028 0.000 2.519 194 H HA 0.389 4.945 4.556 -0.001 0.000 0.316 194 H C -0.026 175.286 175.328 -0.028 0.000 1.065 194 H CA -0.457 55.590 56.048 -0.001 0.000 1.264 194 H CB 1.525 31.318 29.762 0.052 0.000 1.413 194 H HN 0.450 nan 8.280 nan 0.000 0.465 195 S N 3.175 118.894 115.700 0.032 0.000 2.576 195 S HA 0.049 4.519 4.470 -0.001 0.000 0.272 195 S C -0.221 174.284 174.600 -0.159 0.000 1.352 195 S CA -0.327 57.777 58.200 -0.160 0.000 1.021 195 S CB 0.102 63.182 63.200 -0.200 0.000 0.887 195 S HN 0.459 nan 8.310 nan 0.000 0.542 196 Y N 0.295 120.591 120.300 -0.005 0.000 2.330 196 Y HA 0.537 5.087 4.550 -0.001 0.000 0.341 196 Y C 0.951 176.823 175.900 -0.046 0.000 1.278 196 Y CA -0.998 57.088 58.100 -0.024 0.000 1.453 196 Y CB -0.531 37.928 38.460 -0.000 0.000 1.342 196 Y HN 0.601 nan 8.280 nan 0.000 0.590 197 T N -3.139 111.527 114.554 0.186 0.000 2.888 197 T HA 0.670 5.020 4.350 -0.001 0.000 0.288 197 T C 0.790 175.544 174.700 0.089 0.000 1.063 197 T CA -0.607 61.548 62.100 0.093 0.000 1.010 197 T CB 1.415 70.280 68.868 -0.005 0.000 1.214 197 T HN 0.905 nan 8.240 nan 0.000 0.533 198 A N 0.444 123.301 122.820 0.061 0.000 2.172 198 A HA 0.076 4.396 4.320 -0.001 0.000 0.216 198 A C 2.186 179.784 177.584 0.024 0.000 1.154 198 A CA 1.718 53.780 52.037 0.042 0.000 0.701 198 A CB -1.467 17.560 19.000 0.045 0.000 0.789 198 A HN 1.107 nan 8.150 nan 0.000 0.465 199 T N -2.633 111.934 114.554 0.020 0.000 3.100 199 T HA 0.107 4.456 4.350 -0.001 0.000 0.253 199 T C 0.879 175.586 174.700 0.013 0.000 1.118 199 T CA 0.003 62.112 62.100 0.015 0.000 1.058 199 T CB -0.140 68.736 68.868 0.013 0.000 0.953 199 T HN 0.550 nan 8.240 nan 0.000 0.515 200 Q N 0.773 120.580 119.800 0.013 0.000 2.414 200 Q HA 0.528 4.868 4.340 -0.001 0.000 0.206 200 Q C -0.880 175.103 176.000 -0.028 0.000 1.058 200 Q CA -0.377 55.428 55.803 0.004 0.000 1.025 200 Q CB 0.537 29.287 28.738 0.021 0.000 1.196 200 Q HN 0.100 nan 8.270 nan 0.000 0.586 201 K N -0.088 120.286 120.400 -0.044 0.000 2.427 201 K HA 0.162 4.481 4.320 -0.001 0.000 0.252 201 K C 0.531 177.078 176.600 -0.088 0.000 0.931 201 K CA -0.181 56.073 56.287 -0.055 0.000 0.793 201 K CB 1.634 34.115 32.500 -0.031 0.000 1.211 201 K HN 0.706 nan 8.250 nan 0.000 0.426 202 T N -1.347 113.149 114.554 -0.097 0.000 2.652 202 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 202 T C 1.032 175.689 174.700 -0.072 0.000 1.039 202 T CA 1.406 63.441 62.100 -0.108 0.000 1.153 202 T CB -0.496 68.321 68.868 -0.084 0.000 0.863 202 T HN 0.320 nan 8.240 nan 0.000 0.428 203 V N -1.147 118.737 119.914 -0.049 0.000 3.019 203 V HA 0.546 4.666 4.120 -0.001 0.000 0.317 203 V C -0.896 175.181 176.094 -0.029 0.000 1.094 203 V CA -1.584 60.695 62.300 -0.035 0.000 1.000 203 V CB 1.500 33.306 31.823 -0.029 0.000 1.060 203 V HN 0.161 nan 8.190 nan 0.000 0.443 204 D N 1.783 122.169 120.400 -0.023 0.000 2.531 204 D HA 0.430 5.070 4.640 -0.001 0.000 0.239 204 D C 0.435 176.716 176.300 -0.032 0.000 1.144 204 D CA 1.388 55.374 54.000 -0.023 0.000 0.869 204 D CB 1.256 42.043 40.800 -0.022 0.000 1.160 204 D HN 1.031 nan 8.370 nan 0.000 0.484 205 G N 0.583 109.363 108.800 -0.034 0.000 3.259 205 G HA2 0.504 4.463 3.960 -0.001 0.000 0.178 205 G HA3 0.504 4.463 3.960 -0.001 0.000 0.178 205 G C -1.071 173.799 174.900 -0.051 0.000 1.129 205 G CA -0.369 44.708 45.100 -0.038 0.000 0.816 205 G HN 0.346 nan 8.290 nan 0.000 0.634 206 V N 0.930 120.818 119.914 -0.043 0.000 2.378 206 V HA 0.635 4.754 4.120 -0.001 0.000 0.288 206 V C -0.264 175.816 176.094 -0.024 0.000 1.016 206 V CA -0.468 61.801 62.300 -0.052 0.000 0.840 206 V CB 1.252 33.046 31.823 -0.048 0.000 0.994 206 V HN 0.597 nan 8.190 nan 0.000 0.431 207 S N 3.794 119.484 115.700 -0.016 0.000 2.216 207 S HA 0.259 4.729 4.470 -0.001 0.000 0.156 207 S C 0.829 175.479 174.600 0.084 0.000 1.665 207 S CA -0.330 57.891 58.200 0.035 0.000 1.262 207 S CB 1.121 64.350 63.200 0.050 0.000 1.207 207 S HN 0.421 nan 8.310 nan 0.000 0.427 208 V N 4.053 124.011 119.914 0.075 0.000 2.324 208 V HA -0.164 3.956 4.120 -0.001 0.000 0.250 208 V C 2.318 178.589 176.094 0.296 0.000 1.060 208 V CA 1.713 64.105 62.300 0.154 0.000 1.042 208 V CB -0.232 31.653 31.823 0.103 0.000 0.650 208 V HN 0.638 nan 8.190 nan 0.000 0.450 209 K N -0.513 119.996 120.400 0.182 0.000 2.365 209 K HA 0.034 4.354 4.320 -0.001 0.000 0.197 209 K C 0.365 177.042 176.600 0.128 0.000 1.042 209 K CA 0.445 56.813 56.287 0.135 0.000 0.987 209 K CB 0.003 32.547 32.500 0.073 0.000 0.779 209 K HN 0.452 nan 8.250 nan 0.000 0.484 210 D N -0.686 119.823 120.400 0.183 0.000 2.346 210 D HA 0.065 4.705 4.640 -0.001 0.000 0.255 210 D C 0.342 176.804 176.300 0.270 0.000 1.276 210 D CA -0.520 53.573 54.000 0.154 0.000 0.941 210 D CB 0.172 41.024 40.800 0.087 0.000 1.199 210 D HN -0.196 nan 8.370 nan 0.000 0.537 211 W N 2.590 123.891 121.300 0.002 0.000 2.335 211 W HA -0.054 4.606 4.660 -0.000 0.000 0.311 211 W C 1.968 178.492 176.519 0.007 0.000 1.213 211 W CA 0.635 57.982 57.345 0.004 0.000 1.274 211 W CB -0.496 28.967 29.460 0.005 0.000 1.148 211 W HN 0.429 nan 8.180 nan 0.000 0.498 212 R N -0.705 119.937 120.500 0.236 0.000 2.092 212 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 212 R C 2.477 178.840 176.300 0.105 0.000 1.119 212 R CA 1.297 57.483 56.100 0.142 0.000 0.970 212 R CB -1.217 29.143 30.300 0.100 0.000 0.864 212 R HN 0.223 nan 8.270 nan 0.000 0.440 213 G N 0.477 109.338 108.800 0.102 0.000 2.479 213 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 213 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 213 G C 1.320 176.257 174.900 0.062 0.000 1.115 213 G CA 0.811 45.957 45.100 0.077 0.000 0.757 213 G HN 0.463 nan 8.290 nan 0.000 0.560 214 G N -0.154 108.684 108.800 0.064 0.000 2.777 214 G HA2 0.094 4.054 3.960 -0.001 0.000 0.211 214 G HA3 0.094 4.054 3.960 -0.001 0.000 0.211 214 G C 0.987 175.896 174.900 0.014 0.000 1.149 214 G CA -0.454 44.663 45.100 0.028 0.000 0.785 214 G HN 0.178 nan 8.290 nan 0.000 0.536 215 R N 0.467 120.985 120.500 0.030 0.000 2.707 215 R HA 0.412 4.752 4.340 -0.001 0.000 0.270 215 R C 0.426 176.736 176.300 0.016 0.000 1.083 215 R CA -0.278 55.835 56.100 0.022 0.000 1.182 215 R CB 0.022 30.348 30.300 0.042 0.000 1.084 215 R HN 0.064 nan 8.270 nan 0.000 0.528 216 A N 1.179 124.004 122.820 0.008 0.000 2.537 216 A HA 0.227 4.547 4.320 -0.001 0.000 0.260 216 A C 1.258 178.847 177.584 0.008 0.000 1.082 216 A CA 0.697 52.730 52.037 -0.005 0.000 0.765 216 A CB -0.136 18.861 19.000 -0.004 0.000 1.019 216 A HN 0.808 nan 8.150 nan 0.000 0.507 217 A N 3.041 125.848 122.820 -0.021 0.000 1.970 217 A HA 0.280 4.600 4.320 -0.001 0.000 0.216 217 A C 2.035 179.656 177.584 0.062 0.000 1.170 217 A CA 1.520 53.568 52.037 0.018 0.000 0.645 217 A CB -0.300 18.668 19.000 -0.053 0.000 0.816 217 A HN 1.627 nan 8.150 nan 0.000 0.447 218 A N -0.400 122.404 122.820 -0.027 0.000 2.251 218 A HA 0.369 4.688 4.320 -0.001 0.000 0.209 218 A C 1.222 178.857 177.584 0.086 0.000 1.187 218 A CA 1.085 53.161 52.037 0.065 0.000 0.823 218 A CB -0.381 18.608 19.000 -0.019 0.000 0.846 218 A HN 1.021 nan 8.150 nan 0.000 0.486 219 V N -3.786 116.166 119.914 0.063 0.000 3.276 219 V HA 0.365 4.485 4.120 -0.001 0.000 0.319 219 V C -0.410 175.721 176.094 0.061 0.000 1.476 219 V CA -0.761 61.573 62.300 0.057 0.000 1.097 219 V CB -0.776 31.068 31.823 0.035 0.000 0.988 219 V HN 0.305 nan 8.190 nan 0.000 0.473 220 N N 0.610 119.357 118.700 0.079 0.000 2.405 220 N HA 0.662 5.402 4.740 -0.001 0.000 0.285 220 N C -1.288 174.287 175.510 0.107 0.000 1.262 220 N CA -0.498 52.602 53.050 0.083 0.000 0.773 220 N CB 3.014 41.548 38.487 0.079 0.000 1.490 220 N HN 0.150 nan 8.380 nan 0.000 0.486 221 I N 1.978 122.613 120.570 0.109 0.000 2.312 221 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 221 I C -0.199 176.028 176.117 0.184 0.000 1.008 221 I CA -0.295 61.093 61.300 0.145 0.000 1.226 221 I CB 0.748 38.817 38.000 0.114 0.000 1.371 221 I HN 0.232 nan 8.210 nan 0.000 0.468 222 I N 8.702 129.393 120.570 0.201 0.000 2.420 222 I HA 0.331 4.501 4.170 -0.001 0.000 0.282 222 I C -2.369 173.827 176.117 0.131 0.000 1.019 222 I CA -2.059 59.336 61.300 0.158 0.000 1.130 222 I CB 1.591 39.664 38.000 0.121 0.000 1.262 222 I HN 0.226 nan 8.210 nan 0.000 0.454 223 P HA 0.150 nan 4.420 nan 0.000 0.271 223 P C -0.597 176.625 177.300 -0.130 0.000 1.218 223 P CA -0.205 62.784 63.100 -0.186 0.000 0.780 223 P CB 1.007 32.598 31.700 -0.183 0.000 0.901 224 S N 0.150 115.727 115.700 -0.205 0.000 2.543 224 S HA 0.471 4.940 4.470 -0.001 0.000 0.273 224 S C -0.551 173.973 174.600 -0.127 0.000 1.152 224 S CA -0.559 57.577 58.200 -0.106 0.000 0.910 224 S CB 0.481 63.668 63.200 -0.022 0.000 1.105 224 S HN 0.546 nan 8.310 nan 0.000 0.465 225 T N 1.364 115.865 114.554 -0.087 0.000 2.748 225 T HA 0.579 4.929 4.350 -0.001 0.000 0.304 225 T C 0.329 175.005 174.700 -0.039 0.000 1.041 225 T CA -0.188 61.869 62.100 -0.071 0.000 1.033 225 T CB 1.143 69.980 68.868 -0.052 0.000 0.995 225 T HN 0.787 nan 8.240 nan 0.000 0.536 226 T N -1.353 113.184 114.554 -0.029 0.000 2.886 226 T HA 0.570 4.919 4.350 -0.001 0.000 0.330 226 T C 0.666 175.359 174.700 -0.011 0.000 1.488 226 T CA -0.137 61.959 62.100 -0.006 0.000 1.054 226 T CB 1.118 69.991 68.868 0.008 0.000 1.348 226 T HN 0.940 nan 8.240 nan 0.000 0.489 227 G N 0.660 109.458 108.800 -0.003 0.000 3.159 227 G HA2 0.455 4.415 3.960 -0.001 0.000 0.232 227 G HA3 0.455 4.415 3.960 -0.001 0.000 0.232 227 G C 1.470 176.364 174.900 -0.010 0.000 1.116 227 G CA 0.724 45.820 45.100 -0.007 0.000 0.767 227 G HN 1.020 nan 8.290 nan 0.000 0.547 228 A N 1.293 124.105 122.820 -0.013 0.000 1.908 228 A HA 0.180 4.499 4.320 -0.001 0.000 0.218 228 A C 2.707 180.271 177.584 -0.033 0.000 1.181 228 A CA 2.308 54.330 52.037 -0.026 0.000 0.627 228 A CB -0.558 18.420 19.000 -0.036 0.000 0.818 228 A HN 0.680 nan 8.150 nan 0.000 0.445 229 A N -0.717 122.083 122.820 -0.033 0.000 1.897 229 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 229 A C 2.099 179.671 177.584 -0.021 0.000 1.181 229 A CA 1.799 53.817 52.037 -0.033 0.000 0.620 229 A CB -0.340 18.641 19.000 -0.031 0.000 0.821 229 A HN 0.479 nan 8.150 nan 0.000 0.443 230 K N -0.109 120.283 120.400 -0.015 0.000 2.057 230 K HA 0.024 4.343 4.320 -0.001 0.000 0.206 230 K C 2.155 178.751 176.600 -0.007 0.000 1.050 230 K CA 1.097 57.379 56.287 -0.008 0.000 0.935 230 K CB -0.317 32.180 32.500 -0.005 0.000 0.715 230 K HN 0.414 nan 8.250 nan 0.000 0.439 231 A N 0.616 123.430 122.820 -0.009 0.000 1.978 231 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 231 A C 2.181 179.759 177.584 -0.009 0.000 1.170 231 A CA 1.428 53.461 52.037 -0.006 0.000 0.636 231 A CB -0.689 18.307 19.000 -0.005 0.000 0.810 231 A HN 0.106 nan 8.150 nan 0.000 0.448 232 V N -0.077 119.827 119.914 -0.017 0.000 2.688 232 V HA -0.216 3.904 4.120 -0.001 0.000 0.256 232 V C 2.619 178.709 176.094 -0.007 0.000 1.084 232 V CA 1.702 63.992 62.300 -0.017 0.000 1.103 232 V CB -1.189 30.617 31.823 -0.028 0.000 0.688 232 V HN 0.654 nan 8.190 nan 0.000 0.480 233 G N -0.727 108.071 108.800 -0.003 0.000 2.470 233 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 233 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 233 G C 1.429 176.332 174.900 0.005 0.000 1.121 233 G CA 0.612 45.714 45.100 0.003 0.000 0.766 233 G HN 0.414 nan 8.290 nan 0.000 0.553 234 M N 0.026 119.627 119.600 0.003 0.000 2.288 234 M HA 0.126 4.606 4.480 -0.001 0.000 0.266 234 M C 2.280 178.580 176.300 0.000 0.000 1.072 234 M CA 0.757 56.059 55.300 0.003 0.000 1.132 234 M CB -0.212 32.389 32.600 0.000 0.000 1.386 234 M HN 0.109 nan 8.290 nan 0.000 0.432 235 V N -0.229 119.684 119.914 -0.002 0.000 3.431 235 V HA 0.144 4.264 4.120 -0.001 0.000 0.253 235 V C 0.995 177.095 176.094 0.010 0.000 1.184 235 V CA 0.727 63.023 62.300 -0.006 0.000 1.104 235 V CB 0.629 32.442 31.823 -0.018 0.000 0.799 235 V HN 0.283 nan 8.190 nan 0.000 0.462 236 I N 0.794 121.375 120.570 0.019 0.000 2.782 236 I HA 0.236 4.405 4.170 -0.001 0.000 0.279 236 I C -2.011 174.120 176.117 0.024 0.000 1.247 236 I CA -1.335 59.988 61.300 0.038 0.000 1.062 236 I CB 1.733 39.764 38.000 0.051 0.000 1.421 236 I HN 0.079 nan 8.210 nan 0.000 0.558 237 P HA -0.218 nan 4.420 nan 0.000 0.217 237 P C 1.756 179.065 177.300 0.015 0.000 1.148 237 P CA 1.454 64.564 63.100 0.016 0.000 0.828 237 P CB 0.160 31.869 31.700 0.016 0.000 0.783 238 S N -1.351 114.358 115.700 0.016 0.000 2.440 238 S HA -0.155 4.314 4.470 -0.001 0.000 0.238 238 S C 1.747 176.356 174.600 0.015 0.000 1.010 238 S CA 1.787 59.995 58.200 0.014 0.000 0.972 238 S CB -1.912 61.296 63.200 0.012 0.000 0.774 238 S HN 0.329 nan 8.310 nan 0.000 0.501 239 T N -1.731 112.830 114.554 0.013 0.000 3.107 239 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 239 T C 0.447 175.154 174.700 0.011 0.000 1.096 239 T CA -0.392 61.714 62.100 0.011 0.000 1.012 239 T CB -0.427 68.441 68.868 0.001 0.000 0.977 239 T HN 0.427 nan 8.240 nan 0.000 0.527 240 Q N 0.653 120.460 119.800 0.011 0.000 2.315 240 Q HA 0.409 4.748 4.340 -0.001 0.000 0.289 240 Q C 1.493 177.500 176.000 0.012 0.000 1.044 240 Q CA 1.271 57.080 55.803 0.010 0.000 0.920 240 Q CB 0.192 28.936 28.738 0.010 0.000 1.214 240 Q HN 0.576 nan 8.270 nan 0.000 0.392 241 G N 2.290 111.096 108.800 0.011 0.000 2.245 241 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.264 241 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.264 241 G C 0.669 175.580 174.900 0.017 0.000 0.985 241 G CA 0.732 45.840 45.100 0.013 0.000 0.625 241 G HN 0.618 nan 8.290 nan 0.000 0.536 242 K N -1.116 119.295 120.400 0.019 0.000 2.353 242 K HA 0.504 4.823 4.320 -0.001 0.000 0.195 242 K C -0.167 176.449 176.600 0.027 0.000 1.031 242 K CA 0.050 56.354 56.287 0.028 0.000 1.079 242 K CB 0.702 33.221 32.500 0.033 0.000 0.857 242 K HN 0.253 nan 8.250 nan 0.000 0.535 243 L N 0.000 121.233 121.223 0.016 0.000 2.436 243 L HA 0.395 4.735 4.340 -0.001 0.000 0.268 243 L C -0.487 176.385 176.870 0.003 0.000 0.974 243 L CA -0.184 54.662 54.840 0.010 0.000 0.826 243 L CB 2.269 44.326 42.059 -0.003 0.000 1.291 243 L HN -0.170 nan 8.230 nan 0.000 0.406 244 T N 0.973 115.529 114.554 0.003 0.000 2.731 244 T HA 0.934 5.284 4.350 -0.001 0.000 0.300 244 T C -0.848 173.847 174.700 -0.008 0.000 1.283 244 T CA 0.050 62.148 62.100 -0.005 0.000 1.005 244 T CB 1.807 70.673 68.868 -0.004 0.000 1.420 244 T HN 0.904 nan 8.240 nan 0.000 0.503 245 G N 0.543 109.333 108.800 -0.017 0.000 2.428 245 G HA2 0.607 4.566 3.960 -0.001 0.000 0.304 245 G HA3 0.607 4.566 3.960 -0.001 0.000 0.304 245 G C -1.546 173.328 174.900 -0.044 0.000 1.303 245 G CA -0.185 44.902 45.100 -0.022 0.000 0.825 245 G HN 1.054 nan 8.290 nan 0.000 0.484 246 M N -1.320 118.243 119.600 -0.061 0.000 2.683 246 M HA 0.859 5.339 4.480 -0.001 0.000 0.274 246 M C -1.083 175.138 176.300 -0.132 0.000 1.272 246 M CA -0.870 54.356 55.300 -0.124 0.000 0.833 246 M CB 1.921 34.403 32.600 -0.197 0.000 1.708 246 M HN 0.909 nan 8.290 nan 0.000 0.463 247 S N 0.029 115.616 115.700 -0.188 0.000 2.566 247 S HA 0.870 5.340 4.470 -0.001 0.000 0.298 247 S C -1.868 172.571 174.600 -0.268 0.000 1.083 247 S CA -0.571 57.560 58.200 -0.114 0.000 0.978 247 S CB 1.152 64.381 63.200 0.048 0.000 1.073 247 S HN 0.556 nan 8.310 nan 0.000 0.491 248 F N 2.227 122.202 119.950 0.041 0.000 2.499 248 F HA 0.516 5.043 4.527 -0.001 0.000 0.333 248 F C 0.451 176.312 175.800 0.100 0.000 1.138 248 F CA -0.819 57.216 58.000 0.058 0.000 0.945 248 F CB 1.620 40.640 39.000 0.034 0.000 1.181 248 F HN 0.369 nan 8.300 nan 0.000 0.435 249 R N 2.562 123.219 120.500 0.262 0.000 2.254 249 R HA 0.666 5.005 4.340 -0.001 0.000 0.318 249 R C -0.758 175.658 176.300 0.193 0.000 1.031 249 R CA -0.623 55.609 56.100 0.221 0.000 0.905 249 R CB 1.343 31.744 30.300 0.169 0.000 1.050 249 R HN 0.539 nan 8.270 nan 0.000 0.456 250 V N 0.748 120.752 119.914 0.151 0.000 3.001 250 V HA 0.589 4.709 4.120 -0.001 0.000 0.314 250 V C -2.501 173.644 176.094 0.086 0.000 1.099 250 V CA -2.895 59.474 62.300 0.115 0.000 0.989 250 V CB 2.155 34.024 31.823 0.076 0.000 1.040 250 V HN 0.575 nan 8.190 nan 0.000 0.434 251 P HA 0.216 nan 4.420 nan 0.000 0.231 251 P C -0.079 177.194 177.300 -0.045 0.000 1.756 251 P CA 0.365 63.583 63.100 0.197 0.000 0.990 251 P CB -0.871 30.959 31.700 0.218 0.000 1.973 252 T N -2.671 111.662 114.554 -0.368 0.000 2.885 252 T HA 0.420 4.770 4.350 -0.001 0.000 0.285 252 T C -1.926 172.310 174.700 -0.774 0.000 1.019 252 T CA -2.574 59.308 62.100 -0.363 0.000 1.010 252 T CB 2.125 70.895 68.868 -0.164 0.000 1.022 252 T HN -0.160 nan 8.240 nan 0.000 0.466 253 P HA 0.009 nan 4.420 nan 0.000 0.215 253 P C 0.065 177.221 177.300 -0.241 0.000 1.153 253 P CA 1.311 64.234 63.100 -0.295 0.000 0.853 253 P CB 0.074 31.723 31.700 -0.085 0.000 0.788 254 D N -3.062 117.226 120.400 -0.187 0.000 2.653 254 D HA 0.405 5.045 4.640 -0.001 0.000 0.258 254 D C -1.641 174.620 176.300 -0.064 0.000 1.252 254 D CA -0.519 53.419 54.000 -0.103 0.000 0.777 254 D CB 1.514 42.269 40.800 -0.075 0.000 1.339 254 D HN -0.199 nan 8.370 nan 0.000 0.422 255 V N 0.388 120.282 119.914 -0.035 0.000 3.231 255 V HA 0.091 4.211 4.120 -0.001 0.000 0.466 255 V C -0.627 175.427 176.094 -0.067 0.000 0.682 255 V CA 0.048 62.337 62.300 -0.018 0.000 2.006 255 V CB -0.830 31.042 31.823 0.081 0.000 2.469 255 V HN 0.657 nan 8.190 nan 0.000 0.497 256 S N 2.313 117.840 115.700 -0.289 0.000 2.704 256 S HA 0.947 5.416 4.470 -0.001 0.000 0.296 256 S C -0.633 173.763 174.600 -0.339 0.000 1.138 256 S CA -0.291 57.683 58.200 -0.376 0.000 0.875 256 S CB 2.570 65.425 63.200 -0.575 0.000 1.151 256 S HN 1.704 nan 8.310 nan 0.000 0.500 257 V N 1.209 120.976 119.914 -0.245 0.000 2.932 257 V HA 0.663 4.783 4.120 -0.001 0.000 0.307 257 V C -1.553 174.441 176.094 -0.166 0.000 1.147 257 V CA -0.440 61.648 62.300 -0.353 0.000 0.951 257 V CB 1.997 33.196 31.823 -1.040 0.000 1.031 257 V HN 0.679 nan 8.190 nan 0.000 0.426 258 V N 4.705 124.545 119.914 -0.123 0.000 2.435 258 V HA 0.542 4.662 4.120 -0.001 0.000 0.290 258 V C -0.747 175.268 176.094 -0.132 0.000 1.030 258 V CA -0.299 61.952 62.300 -0.081 0.000 0.881 258 V CB 1.897 33.687 31.823 -0.055 0.000 0.983 258 V HN 0.972 nan 8.190 nan 0.000 0.445 259 D N 4.534 124.879 120.400 -0.091 0.000 2.464 259 D HA 0.327 4.967 4.640 -0.001 0.000 0.243 259 D C -0.962 175.323 176.300 -0.024 0.000 1.104 259 D CA -0.371 53.588 54.000 -0.069 0.000 0.883 259 D CB 1.339 42.096 40.800 -0.071 0.000 1.050 259 D HN 0.313 nan 8.370 nan 0.000 0.524 260 L N 3.603 124.822 121.223 -0.006 0.000 2.264 260 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 260 L C -0.631 176.281 176.870 0.070 0.000 1.044 260 L CA 0.047 54.899 54.840 0.020 0.000 0.807 260 L CB 1.444 43.502 42.059 -0.001 0.000 1.192 260 L HN 0.263 nan 8.230 nan 0.000 0.425 261 T N 6.500 121.075 114.554 0.035 0.000 2.797 261 T HA 0.706 5.055 4.350 -0.001 0.000 0.279 261 T C -0.831 173.849 174.700 -0.033 0.000 0.991 261 T CA -0.114 61.946 62.100 -0.066 0.000 0.979 261 T CB 0.697 69.475 68.868 -0.149 0.000 0.943 261 T HN 0.463 nan 8.240 nan 0.000 0.444 262 F N -0.450 119.295 119.950 -0.342 0.000 2.693 262 F HA 0.696 5.222 4.527 -0.001 0.000 0.309 262 F C -0.570 175.085 175.800 -0.242 0.000 1.129 262 F CA -1.256 56.610 58.000 -0.222 0.000 0.948 262 F CB 0.858 39.807 39.000 -0.085 0.000 1.315 262 F HN 0.470 nan 8.300 nan 0.000 0.447 263 T N 1.132 115.585 114.554 -0.169 0.000 2.743 263 T HA 0.798 5.147 4.350 -0.001 0.000 0.292 263 T C 0.067 174.813 174.700 0.078 0.000 0.972 263 T CA -0.221 61.774 62.100 -0.176 0.000 0.967 263 T CB 0.833 69.709 68.868 0.013 0.000 0.926 263 T HN 1.154 nan 8.240 nan 0.000 0.459 264 A N 2.772 125.614 122.820 0.037 0.000 2.406 264 A HA 0.660 4.979 4.320 -0.001 0.000 0.243 264 A C 1.564 179.283 177.584 0.226 0.000 1.082 264 A CA -0.241 52.002 52.037 0.344 0.000 0.786 264 A CB -0.266 18.967 19.000 0.388 0.000 1.029 264 A HN 1.364 nan 8.150 nan 0.000 0.495 265 A N 1.085 124.043 122.820 0.229 0.000 2.251 265 A HA 0.313 4.633 4.320 -0.001 0.000 0.209 265 A C 0.933 178.591 177.584 0.123 0.000 1.187 265 A CA 0.759 52.882 52.037 0.144 0.000 0.823 265 A CB -0.241 18.827 19.000 0.114 0.000 0.846 265 A HN 0.874 nan 8.150 nan 0.000 0.486 266 R N -1.247 119.348 120.500 0.158 0.000 2.799 266 R HA 0.504 4.844 4.340 -0.001 0.000 0.270 266 R C -1.952 174.447 176.300 0.164 0.000 1.010 266 R CA -0.996 55.179 56.100 0.126 0.000 0.916 266 R CB 0.436 30.797 30.300 0.101 0.000 1.228 266 R HN -0.101 nan 8.270 nan 0.000 0.469 267 D N 0.733 121.209 120.400 0.127 0.000 2.455 267 D HA 0.211 4.850 4.640 -0.001 0.000 0.241 267 D C -0.101 176.314 176.300 0.192 0.000 1.138 267 D CA 0.939 55.023 54.000 0.139 0.000 0.877 267 D CB 1.509 42.365 40.800 0.094 0.000 1.187 267 D HN 0.586 nan 8.370 nan 0.000 0.451 268 T N -0.643 114.058 114.554 0.245 0.000 2.628 268 T HA 0.610 4.959 4.350 -0.001 0.000 0.274 268 T C -1.574 173.265 174.700 0.231 0.000 1.154 268 T CA -0.063 62.186 62.100 0.248 0.000 1.144 268 T CB 0.420 69.484 68.868 0.326 0.000 1.734 268 T HN 0.444 nan 8.240 nan 0.000 0.449 269 S N -0.314 115.447 115.700 0.101 0.000 2.565 269 S HA 0.476 4.945 4.470 -0.001 0.000 0.274 269 S C 0.324 174.742 174.600 -0.304 0.000 1.144 269 S CA -0.307 57.942 58.200 0.082 0.000 0.849 269 S CB 0.916 64.160 63.200 0.073 0.000 1.103 269 S HN 0.740 nan 8.310 nan 0.000 0.455 270 I N 1.714 122.161 120.570 -0.205 0.000 2.394 270 I HA -0.061 4.108 4.170 -0.001 0.000 0.251 270 I C 2.230 178.215 176.117 -0.220 0.000 1.136 270 I CA 1.753 62.828 61.300 -0.374 0.000 1.425 270 I CB -0.627 37.341 38.000 -0.053 0.000 1.079 270 I HN 0.811 nan 8.210 nan 0.000 0.425 271 Q N 0.592 120.333 119.800 -0.097 0.000 2.061 271 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 271 Q C 2.131 178.087 176.000 -0.074 0.000 0.984 271 Q CA 2.327 58.099 55.803 -0.053 0.000 0.846 271 Q CB -0.377 28.358 28.738 -0.005 0.000 0.902 271 Q HN 0.596 nan 8.270 nan 0.000 0.421 272 E N 0.001 120.154 120.200 -0.078 0.000 2.106 272 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 272 E C 1.972 178.504 176.600 -0.113 0.000 0.984 272 E CA 0.854 57.255 56.400 0.001 0.000 0.806 272 E CB -0.157 29.640 29.700 0.162 0.000 0.750 272 E HN 0.316 nan 8.360 nan 0.000 0.458 273 I N 1.869 122.140 120.570 -0.500 0.000 2.163 273 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 273 I C 2.499 178.369 176.117 -0.412 0.000 1.085 273 I CA 1.342 62.174 61.300 -0.781 0.000 1.347 273 I CB -0.254 37.206 38.000 -0.900 0.000 1.044 273 I HN 0.155 nan 8.210 nan 0.000 0.408 274 D N 1.058 121.305 120.400 -0.254 0.000 2.144 274 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 274 D C 2.171 178.410 176.300 -0.102 0.000 0.984 274 D CA 1.565 55.508 54.000 -0.095 0.000 0.834 274 D CB 0.256 41.098 40.800 0.070 0.000 0.955 274 D HN 0.371 nan 8.370 nan 0.000 0.465 275 A N 0.957 123.731 122.820 -0.078 0.000 1.930 275 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 275 A C 2.413 179.962 177.584 -0.058 0.000 1.175 275 A CA 1.876 53.879 52.037 -0.058 0.000 0.627 275 A CB -0.640 18.354 19.000 -0.011 0.000 0.815 275 A HN 0.340 nan 8.150 nan 0.000 0.443 276 A N -0.151 122.662 122.820 -0.011 0.000 1.898 276 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 276 A C 2.145 179.685 177.584 -0.074 0.000 1.181 276 A CA 1.410 53.473 52.037 0.044 0.000 0.620 276 A CB -0.603 18.561 19.000 0.273 0.000 0.819 276 A HN 0.457 nan 8.150 nan 0.000 0.442 277 L N -0.738 120.358 121.223 -0.212 0.000 2.042 277 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 277 L C 2.589 179.325 176.870 -0.224 0.000 1.076 277 L CA 1.861 56.517 54.840 -0.308 0.000 0.749 277 L CB -0.414 41.205 42.059 -0.735 0.000 0.893 277 L HN 0.335 nan 8.230 nan 0.000 0.432 278 K N -0.436 119.795 120.400 -0.281 0.000 2.057 278 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 278 K C 2.270 178.780 176.600 -0.150 0.000 1.049 278 K CA 1.191 57.239 56.287 -0.399 0.000 0.931 278 K CB -0.162 31.948 32.500 -0.650 0.000 0.714 278 K HN 0.144 nan 8.250 nan 0.000 0.440 279 R N 0.735 121.171 120.500 -0.106 0.000 2.073 279 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 279 R C 2.238 178.488 176.300 -0.084 0.000 1.134 279 R CA 1.483 57.557 56.100 -0.043 0.000 0.952 279 R CB -0.248 30.049 30.300 -0.005 0.000 0.850 279 R HN 0.207 nan 8.270 nan 0.000 0.433 280 A N 0.499 123.218 122.820 -0.169 0.000 1.877 280 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 280 A C 2.185 179.549 177.584 -0.367 0.000 1.186 280 A CA 2.089 53.837 52.037 -0.481 0.000 0.620 280 A CB -0.840 17.846 19.000 -0.524 0.000 0.822 280 A HN 0.620 nan 8.150 nan 0.000 0.443 281 S N 0.151 115.762 115.700 -0.147 0.000 2.382 281 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 281 S C 1.704 176.310 174.600 0.010 0.000 1.027 281 S CA 1.616 59.806 58.200 -0.017 0.000 0.991 281 S CB -0.415 62.896 63.200 0.185 0.000 0.823 281 S HN 0.630 nan 8.310 nan 0.000 0.469 282 K N 1.038 121.454 120.400 0.025 0.000 2.418 282 K HA 0.071 4.390 4.320 -0.001 0.000 0.195 282 K C 1.853 178.459 176.600 0.009 0.000 1.035 282 K CA 1.212 57.523 56.287 0.041 0.000 1.003 282 K CB 0.024 32.561 32.500 0.062 0.000 0.793 282 K HN 0.778 nan 8.250 nan 0.000 0.494 283 T N -1.972 112.557 114.554 -0.041 0.000 2.995 283 T HA -0.056 4.294 4.350 -0.001 0.000 0.170 283 T C 1.758 176.481 174.700 0.039 0.000 0.844 283 T CA -0.168 61.947 62.100 0.025 0.000 1.137 283 T CB -0.873 68.052 68.868 0.095 0.000 2.193 283 T HN 0.186 nan 8.240 nan 0.000 0.384 284 Y N 1.149 121.482 120.300 0.055 0.000 2.497 284 Y HA 0.375 4.924 4.550 -0.001 0.000 0.292 284 Y C 1.888 177.832 175.900 0.074 0.000 1.137 284 Y CA 0.397 58.539 58.100 0.069 0.000 1.285 284 Y CB -0.651 37.855 38.460 0.077 0.000 0.991 284 Y HN 0.064 nan 8.280 nan 0.000 0.556 285 M N 0.994 120.431 119.600 -0.272 0.000 2.383 285 M HA 0.170 4.649 4.480 -0.001 0.000 0.247 285 M C 0.265 176.527 176.300 -0.065 0.000 1.117 285 M CA -0.274 54.942 55.300 -0.139 0.000 0.995 285 M CB -0.483 31.974 32.600 -0.238 0.000 1.480 285 M HN 0.143 nan 8.290 nan 0.000 0.485 286 K N 0.671 121.046 120.400 -0.041 0.000 2.524 286 K HA 0.168 4.488 4.320 -0.001 0.000 0.279 286 K C 1.255 177.845 176.600 -0.018 0.000 0.993 286 K CA 1.291 57.570 56.287 -0.014 0.000 1.030 286 K CB 0.278 32.780 32.500 0.003 0.000 0.891 286 K HN 0.504 nan 8.250 nan 0.000 0.488 287 G N 3.526 112.316 108.800 -0.017 0.000 2.267 287 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 287 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 287 G C 0.603 175.482 174.900 -0.036 0.000 0.998 287 G CA 0.376 45.456 45.100 -0.032 0.000 0.620 287 G HN 0.541 nan 8.290 nan 0.000 0.529 288 I N -0.755 119.796 120.570 -0.031 0.000 3.194 288 I HA 0.438 4.608 4.170 -0.001 0.000 0.271 288 I C 0.849 176.970 176.117 0.006 0.000 1.150 288 I CA 0.410 61.691 61.300 -0.032 0.000 1.440 288 I CB -0.353 37.613 38.000 -0.058 0.000 1.276 288 I HN 0.268 nan 8.210 nan 0.000 0.457 289 L N 0.893 122.125 121.223 0.015 0.000 2.341 289 L HA 0.787 5.126 4.340 -0.001 0.000 0.278 289 L C -0.140 176.787 176.870 0.096 0.000 1.005 289 L CA -0.029 54.843 54.840 0.055 0.000 0.818 289 L CB 1.482 43.554 42.059 0.022 0.000 1.259 289 L HN 0.111 nan 8.230 nan 0.000 0.418 290 G N 2.782 111.676 108.800 0.157 0.000 3.211 290 G HA2 0.659 4.618 3.960 -0.001 0.000 0.262 290 G HA3 0.659 4.618 3.960 -0.001 0.000 0.262 290 G C -1.843 173.268 174.900 0.351 0.000 1.352 290 G CA -0.217 44.997 45.100 0.191 0.000 1.004 290 G HN 0.793 nan 8.290 nan 0.000 0.559 291 Y N -2.552 117.848 120.300 0.168 0.000 2.609 291 Y HA 0.786 5.336 4.550 -0.001 0.000 0.336 291 Y C -0.744 175.229 175.900 0.123 0.000 1.129 291 Y CA -1.297 56.925 58.100 0.202 0.000 1.040 291 Y CB 1.527 40.162 38.460 0.292 0.000 1.310 291 Y HN 0.713 nan 8.280 nan 0.000 0.460 292 T N 0.820 115.405 114.554 0.051 0.000 2.893 292 T HA 0.429 4.779 4.350 -0.001 0.000 0.291 292 T C -1.087 173.661 174.700 0.079 0.000 1.028 292 T CA -0.575 61.486 62.100 -0.064 0.000 0.995 292 T CB 0.889 69.766 68.868 0.016 0.000 1.051 292 T HN 0.774 nan 8.240 nan 0.000 0.470 293 D N 3.037 123.464 120.400 0.044 0.000 2.593 293 D HA 0.237 4.877 4.640 -0.001 0.000 0.241 293 D C 0.301 176.614 176.300 0.022 0.000 1.257 293 D CA -0.227 53.824 54.000 0.085 0.000 0.828 293 D CB 1.000 41.878 40.800 0.131 0.000 1.049 293 D HN 0.584 nan 8.370 nan 0.000 0.490 294 E N 0.751 120.943 120.200 -0.014 0.000 2.284 294 E HA 0.215 4.565 4.350 -0.001 0.000 0.255 294 E C 0.030 176.619 176.600 -0.019 0.000 1.052 294 E CA -0.673 55.706 56.400 -0.035 0.000 0.904 294 E CB 1.314 30.962 29.700 -0.088 0.000 1.217 294 E HN -0.100 nan 8.360 nan 0.000 0.438 295 E N 1.676 121.857 120.200 -0.031 0.000 2.028 295 E HA 0.175 4.525 4.350 -0.001 0.000 0.275 295 E C -0.485 176.092 176.600 -0.039 0.000 1.171 295 E CA 0.000 56.395 56.400 -0.008 0.000 1.186 295 E CB -0.381 29.314 29.700 -0.009 0.000 1.256 295 E HN 0.277 nan 8.360 nan 0.000 0.474 296 L N 0.971 122.166 121.223 -0.046 0.000 2.379 296 L HA 0.450 4.790 4.340 -0.001 0.000 0.269 296 L C 0.678 177.490 176.870 -0.097 0.000 1.084 296 L CA -1.007 53.728 54.840 -0.175 0.000 0.802 296 L CB 0.995 42.798 42.059 -0.427 0.000 1.175 296 L HN 0.034 nan 8.230 nan 0.000 0.448 297 V N -2.041 117.746 119.914 -0.211 0.000 3.158 297 V HA 0.427 4.546 4.120 -0.001 0.000 0.315 297 V C 0.922 176.828 176.094 -0.313 0.000 1.148 297 V CA -0.070 62.143 62.300 -0.145 0.000 1.042 297 V CB 1.455 33.250 31.823 -0.047 0.000 1.101 297 V HN 0.894 nan 8.190 nan 0.000 0.448 298 S N 0.998 116.585 115.700 -0.188 0.000 2.370 298 S HA -0.191 4.279 4.470 -0.001 0.000 0.226 298 S C 2.010 176.578 174.600 -0.052 0.000 1.033 298 S CA 1.626 59.760 58.200 -0.111 0.000 1.011 298 S CB -1.142 62.153 63.200 0.158 0.000 0.852 298 S HN 1.760 nan 8.310 nan 0.000 0.457 299 A N 2.658 125.421 122.820 -0.094 0.000 1.997 299 A HA -0.205 4.115 4.320 -0.001 0.000 0.221 299 A C 1.803 179.266 177.584 -0.202 0.000 1.172 299 A CA 1.893 53.856 52.037 -0.122 0.000 0.645 299 A CB -0.940 17.989 19.000 -0.119 0.000 0.813 299 A HN 0.568 nan 8.150 nan 0.000 0.454 300 D N -1.290 118.901 120.400 -0.347 0.000 2.350 300 D HA -0.044 4.596 4.640 -0.001 0.000 0.216 300 D C 0.770 176.620 176.300 -0.750 0.000 0.968 300 D CA 0.767 54.429 54.000 -0.562 0.000 0.894 300 D CB -0.282 40.075 40.800 -0.737 0.000 0.909 300 D HN 0.610 nan 8.370 nan 0.000 0.520 301 F N 0.373 120.156 119.950 -0.277 0.000 2.695 301 F HA 0.257 4.783 4.527 -0.001 0.000 0.303 301 F C 1.124 176.860 175.800 -0.106 0.000 1.091 301 F CA -0.453 57.436 58.000 -0.185 0.000 1.300 301 F CB 0.172 39.064 39.000 -0.181 0.000 1.071 301 F HN -0.243 nan 8.300 nan 0.000 0.578 302 I N 2.028 122.586 120.570 -0.021 0.000 2.668 302 I HA -0.147 4.022 4.170 -0.001 0.000 0.285 302 I C 0.380 176.422 176.117 -0.124 0.000 1.168 302 I CA 0.529 61.800 61.300 -0.047 0.000 1.424 302 I CB 0.061 37.989 38.000 -0.119 0.000 1.377 302 I HN 0.350 nan 8.210 nan 0.000 0.560 303 N N 2.527 121.105 118.700 -0.202 0.000 2.948 303 N HA -0.189 4.551 4.740 -0.001 0.000 0.239 303 N C -0.033 175.399 175.510 -0.130 0.000 0.954 303 N CA 0.761 53.486 53.050 -0.542 0.000 0.941 303 N CB -1.170 37.007 38.487 -0.517 0.000 1.101 303 N HN 0.675 nan 8.380 nan 0.000 0.579 304 D N 1.343 121.776 120.400 0.055 0.000 2.348 304 D HA 0.102 4.741 4.640 -0.001 0.000 0.253 304 D C 0.820 177.252 176.300 0.221 0.000 1.161 304 D CA -0.024 54.050 54.000 0.122 0.000 0.876 304 D CB 0.259 41.168 40.800 0.183 0.000 1.160 304 D HN 0.451 nan 8.370 nan 0.000 0.459 305 N N 2.774 121.539 118.700 0.108 0.000 2.268 305 N HA 0.027 4.767 4.740 -0.001 0.000 0.204 305 N C 0.201 175.710 175.510 -0.001 0.000 1.124 305 N CA -0.578 52.474 53.050 0.004 0.000 0.838 305 N CB 0.614 38.759 38.487 -0.569 0.000 0.994 305 N HN -0.003 nan 8.380 nan 0.000 0.489 306 R N 0.480 121.019 120.500 0.065 0.000 2.615 306 R HA 0.223 4.563 4.340 -0.001 0.000 0.270 306 R C 1.022 177.391 176.300 0.116 0.000 1.081 306 R CA -0.063 56.079 56.100 0.070 0.000 1.154 306 R CB 0.762 31.119 30.300 0.094 0.000 1.063 306 R HN -0.029 nan 8.270 nan 0.000 0.519 307 S N -0.796 114.952 115.700 0.080 0.000 2.446 307 S HA 0.056 4.525 4.470 -0.001 0.000 0.225 307 S C 0.149 174.811 174.600 0.103 0.000 1.016 307 S CA 0.545 58.796 58.200 0.085 0.000 0.943 307 S CB 0.224 63.433 63.200 0.015 0.000 0.786 307 S HN 0.509 nan 8.310 nan 0.000 0.508 308 S N 0.289 116.054 115.700 0.109 0.000 2.592 308 S HA 0.577 5.047 4.470 -0.001 0.000 0.275 308 S C -1.960 172.743 174.600 0.170 0.000 1.169 308 S CA -0.659 57.613 58.200 0.120 0.000 0.958 308 S CB 0.486 63.714 63.200 0.046 0.000 1.095 308 S HN 0.062 nan 8.310 nan 0.000 0.471 309 I N 5.615 126.316 120.570 0.219 0.000 2.464 309 I HA 0.318 4.487 4.170 -0.001 0.000 0.277 309 I C -0.455 175.865 176.117 0.338 0.000 1.040 309 I CA -0.539 60.928 61.300 0.278 0.000 1.153 309 I CB 0.810 39.013 38.000 0.337 0.000 1.274 309 I HN 0.689 nan 8.210 nan 0.000 0.469 310 Y N 5.377 125.805 120.300 0.214 0.000 2.620 310 Y HA 0.099 4.648 4.550 -0.001 0.000 0.330 310 Y C 0.476 176.553 175.900 0.295 0.000 1.186 310 Y CA 0.002 58.222 58.100 0.199 0.000 1.467 310 Y CB 0.439 38.989 38.460 0.150 0.000 1.262 310 Y HN 0.558 nan 8.280 nan 0.000 0.550 311 D N 4.724 125.036 120.400 -0.148 0.000 2.500 311 D HA 0.062 4.701 4.640 -0.001 0.000 0.219 311 D C 0.909 176.857 176.300 -0.587 0.000 1.137 311 D CA 0.249 54.179 54.000 -0.116 0.000 0.946 311 D CB 0.935 41.861 40.800 0.211 0.000 1.022 311 D HN 0.802 nan 8.370 nan 0.000 0.518 312 S N 3.430 118.664 115.700 -0.775 0.000 2.359 312 S HA -0.184 4.286 4.470 -0.001 0.000 0.222 312 S C 1.803 176.294 174.600 -0.181 0.000 1.038 312 S CA 1.121 58.969 58.200 -0.586 0.000 1.051 312 S CB 0.137 63.247 63.200 -0.149 0.000 0.944 312 S HN 0.407 nan 8.310 nan 0.000 0.433 313 K N 1.115 121.477 120.400 -0.064 0.000 2.057 313 K HA 0.019 4.338 4.320 -0.001 0.000 0.207 313 K C 2.409 179.017 176.600 0.013 0.000 1.049 313 K CA 1.218 57.505 56.287 -0.000 0.000 0.931 313 K CB -0.943 31.574 32.500 0.027 0.000 0.714 313 K HN 0.461 nan 8.250 nan 0.000 0.440 314 A N 1.129 123.964 122.820 0.025 0.000 1.883 314 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 314 A C 2.391 179.989 177.584 0.025 0.000 1.186 314 A CA 2.317 54.378 52.037 0.040 0.000 0.624 314 A CB -1.020 18.020 19.000 0.066 0.000 0.822 314 A HN 0.320 nan 8.150 nan 0.000 0.444 315 T N 0.575 115.132 114.554 0.007 0.000 2.674 315 T HA -0.099 4.251 4.350 -0.001 0.000 0.265 315 T C 1.819 176.564 174.700 0.076 0.000 1.039 315 T CA 1.599 63.743 62.100 0.074 0.000 1.150 315 T CB -0.439 68.546 68.868 0.195 0.000 0.864 315 T HN 0.372 nan 8.240 nan 0.000 0.427 316 L N 0.598 121.855 121.223 0.056 0.000 2.131 316 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 316 L C 2.765 179.667 176.870 0.053 0.000 1.092 316 L CA 1.277 56.151 54.840 0.056 0.000 0.759 316 L CB -0.525 41.560 42.059 0.044 0.000 0.903 316 L HN 0.288 nan 8.230 nan 0.000 0.435 317 Q N -0.374 119.453 119.800 0.045 0.000 2.311 317 Q HA -0.013 4.327 4.340 -0.001 0.000 0.203 317 Q C 0.654 176.681 176.000 0.046 0.000 0.954 317 Q CA 0.620 56.448 55.803 0.042 0.000 0.885 317 Q CB 0.298 29.058 28.738 0.036 0.000 0.963 317 Q HN 0.466 nan 8.270 nan 0.000 0.471 318 N N 0.445 119.177 118.700 0.053 0.000 2.401 318 N HA 0.149 4.888 4.740 -0.001 0.000 0.264 318 N C -0.842 174.711 175.510 0.071 0.000 1.238 318 N CA 0.037 53.119 53.050 0.052 0.000 0.889 318 N CB 0.567 39.079 38.487 0.041 0.000 1.196 318 N HN 0.144 nan 8.380 nan 0.000 0.511 319 N N 0.462 119.215 118.700 0.089 0.000 2.432 319 N HA 0.410 5.149 4.740 -0.001 0.000 0.292 319 N C -0.339 175.229 175.510 0.096 0.000 1.193 319 N CA -0.510 52.614 53.050 0.122 0.000 0.878 319 N CB 2.117 40.722 38.487 0.196 0.000 1.252 319 N HN -0.030 nan 8.380 nan 0.000 0.520 320 L N 2.328 123.602 121.223 0.086 0.000 2.360 320 L HA 0.245 4.585 4.340 -0.001 0.000 0.276 320 L C -1.920 174.980 176.870 0.050 0.000 1.121 320 L CA -1.443 53.423 54.840 0.044 0.000 0.845 320 L CB 0.224 42.284 42.059 0.003 0.000 1.143 320 L HN 0.262 nan 8.230 nan 0.000 0.452 321 P HA -0.050 nan 4.420 nan 0.000 0.258 321 P C -0.142 177.179 177.300 0.035 0.000 1.172 321 P CA 0.203 63.325 63.100 0.037 0.000 0.762 321 P CB 0.227 31.941 31.700 0.022 0.000 0.764 322 K N -0.524 119.908 120.400 0.054 0.000 3.274 322 K HA -0.259 4.060 4.320 -0.001 0.000 0.305 322 K C 0.474 177.105 176.600 0.053 0.000 1.225 322 K CA 0.869 57.189 56.287 0.056 0.000 0.904 322 K CB -1.270 31.250 32.500 0.033 0.000 1.227 322 K HN 0.445 nan 8.250 nan 0.000 0.453 323 E N 1.265 121.491 120.200 0.044 0.000 2.452 323 E HA -0.009 4.341 4.350 -0.001 0.000 0.261 323 E C 0.667 177.266 176.600 -0.002 0.000 0.987 323 E CA 0.624 56.992 56.400 -0.053 0.000 0.926 323 E CB 0.608 30.208 29.700 -0.167 0.000 0.934 323 E HN 0.225 nan 8.360 nan 0.000 0.452 324 R N 3.076 123.542 120.500 -0.056 0.000 2.282 324 R HA 0.247 4.587 4.340 -0.001 0.000 0.195 324 R C 1.086 177.390 176.300 0.007 0.000 0.909 324 R CA 0.036 56.180 56.100 0.074 0.000 1.039 324 R CB 0.545 30.873 30.300 0.047 0.000 1.015 324 R HN 0.286 nan 8.270 nan 0.000 0.513 325 R N -1.195 119.093 120.500 -0.354 0.000 2.573 325 R HA 0.175 4.515 4.340 -0.001 0.000 0.224 325 R C -0.496 175.352 176.300 -0.753 0.000 0.904 325 R CA 0.110 56.022 56.100 -0.314 0.000 0.995 325 R CB 0.480 30.710 30.300 -0.115 0.000 1.430 325 R HN -0.005 nan 8.270 nan 0.000 0.631 326 F N 1.882 121.185 119.950 -1.078 0.000 2.308 326 F HA 0.482 5.009 4.527 -0.001 0.000 0.370 326 F C -1.114 174.123 175.800 -0.939 0.000 1.100 326 F CA -0.771 56.743 58.000 -0.810 0.000 1.108 326 F CB 0.339 39.077 39.000 -0.437 0.000 1.293 326 F HN -0.269 nan 8.300 nan 0.000 0.478 327 F N 4.297 123.838 119.950 -0.681 0.000 2.561 327 F HA 0.475 5.001 4.527 -0.001 0.000 0.321 327 F C -0.443 175.150 175.800 -0.346 0.000 1.065 327 F CA -1.170 56.563 58.000 -0.445 0.000 0.934 327 F CB 1.819 40.552 39.000 -0.444 0.000 1.215 327 F HN 0.208 nan 8.300 nan 0.000 0.471 328 K N 2.857 123.321 120.400 0.108 0.000 2.274 328 K HA 0.708 5.027 4.320 -0.001 0.000 0.262 328 K C -1.603 175.086 176.600 0.149 0.000 0.961 328 K CA -0.324 56.016 56.287 0.089 0.000 0.833 328 K CB 1.065 33.598 32.500 0.056 0.000 1.102 328 K HN 0.733 nan 8.250 nan 0.000 0.436 329 I N 4.462 125.122 120.570 0.150 0.000 2.389 329 I HA 0.224 4.394 4.170 -0.001 0.000 0.288 329 I C -0.670 175.495 176.117 0.080 0.000 0.999 329 I CA -1.200 60.185 61.300 0.142 0.000 1.129 329 I CB 2.034 40.090 38.000 0.092 0.000 1.288 329 I HN 0.278 nan 8.210 nan 0.000 0.444 330 V N 4.983 124.951 119.914 0.090 0.000 2.407 330 V HA 0.485 4.604 4.120 -0.001 0.000 0.278 330 V C 0.046 176.134 176.094 -0.010 0.000 1.037 330 V CA -0.186 62.087 62.300 -0.045 0.000 0.900 330 V CB 1.399 33.153 31.823 -0.116 0.000 0.983 330 V HN 0.771 nan 8.190 nan 0.000 0.459 331 S N 3.752 119.379 115.700 -0.122 0.000 2.546 331 S HA 0.662 5.131 4.470 -0.001 0.000 0.272 331 S C -1.413 173.096 174.600 -0.151 0.000 1.140 331 S CA -0.620 57.562 58.200 -0.031 0.000 0.920 331 S CB 0.901 64.151 63.200 0.083 0.000 1.083 331 S HN 0.560 nan 8.310 nan 0.000 0.476 332 W N 3.212 124.416 121.300 -0.161 0.000 2.390 332 W HA 0.710 5.369 4.660 -0.001 0.000 0.362 332 W C -0.561 175.963 176.519 0.009 0.000 1.206 332 W CA -0.292 56.876 57.345 -0.295 0.000 1.355 332 W CB 0.741 29.509 29.460 -1.153 0.000 1.278 332 W HN 0.672 nan 8.180 nan 0.000 0.653 333 Y N -1.277 119.081 120.300 0.097 0.000 2.521 333 Y HA 0.245 4.795 4.550 -0.001 0.000 0.328 333 Y C -1.185 174.829 175.900 0.191 0.000 1.151 333 Y CA -2.223 55.956 58.100 0.133 0.000 1.054 333 Y CB 0.481 39.014 38.460 0.121 0.000 1.338 333 Y HN 0.345 nan 8.280 nan 0.000 0.453 334 D N 3.869 124.437 120.400 0.280 0.000 2.435 334 D HA 0.038 4.678 4.640 -0.001 0.000 0.230 334 D C 0.762 177.242 176.300 0.300 0.000 1.215 334 D CA 0.196 54.346 54.000 0.250 0.000 0.947 334 D CB 0.388 41.390 40.800 0.337 0.000 1.048 334 D HN 0.832 nan 8.370 nan 0.000 0.512 335 N N 3.370 122.157 118.700 0.145 0.000 2.137 335 N HA -0.245 4.495 4.740 -0.001 0.000 0.190 335 N C 0.900 176.595 175.510 0.309 0.000 1.017 335 N CA 1.219 54.434 53.050 0.276 0.000 0.859 335 N CB -0.029 38.528 38.487 0.115 0.000 1.002 335 N HN 0.536 nan 8.380 nan 0.000 0.428 336 E N -0.268 120.115 120.200 0.305 0.000 2.033 336 E HA -0.033 4.316 4.350 -0.001 0.000 0.189 336 E C 1.819 178.645 176.600 0.376 0.000 0.979 336 E CA 0.451 57.053 56.400 0.337 0.000 0.802 336 E CB -0.195 29.764 29.700 0.430 0.000 0.763 336 E HN 0.414 nan 8.360 nan 0.000 0.449 337 W N 1.150 122.520 121.300 0.117 0.000 2.408 337 W HA -0.062 4.598 4.660 -0.001 0.000 0.311 337 W C 2.242 178.880 176.519 0.199 0.000 1.190 337 W CA 1.475 58.867 57.345 0.078 0.000 1.321 337 W CB -0.245 29.233 29.460 0.030 0.000 1.143 337 W HN 0.148 nan 8.180 nan 0.000 0.501 338 G N -0.473 108.563 108.800 0.393 0.000 2.446 338 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.217 338 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.217 338 G C 1.277 176.279 174.900 0.170 0.000 1.168 338 G CA 1.275 46.525 45.100 0.250 0.000 0.771 338 G HN 0.387 nan 8.290 nan 0.000 0.551 339 Y N 1.949 122.313 120.300 0.107 0.000 2.165 339 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 339 Y C 3.167 179.037 175.900 -0.049 0.000 1.155 339 Y CA 2.026 60.147 58.100 0.034 0.000 1.164 339 Y CB -0.038 38.461 38.460 0.065 0.000 0.978 339 Y HN 0.250 nan 8.280 nan 0.000 0.513 340 S N -0.762 114.895 115.700 -0.073 0.000 2.368 340 S HA -0.209 4.261 4.470 -0.001 0.000 0.225 340 S C 1.704 176.038 174.600 -0.443 0.000 1.030 340 S CA 1.277 59.290 58.200 -0.312 0.000 0.999 340 S CB -0.535 62.398 63.200 -0.444 0.000 0.844 340 S HN 0.608 nan 8.310 nan 0.000 0.459 341 H N 1.000 119.842 119.070 -0.381 0.000 2.421 341 H HA 0.087 4.642 4.556 -0.001 0.000 0.298 341 H C 2.155 177.307 175.328 -0.294 0.000 1.087 341 H CA 0.978 56.827 56.048 -0.331 0.000 1.330 341 H CB 0.061 29.662 29.762 -0.268 0.000 1.388 341 H HN 0.145 nan 8.280 nan 0.000 0.526 342 R N 0.573 120.945 120.500 -0.214 0.000 2.148 342 R HA -0.053 4.286 4.340 -0.001 0.000 0.227 342 R C 2.430 178.515 176.300 -0.358 0.000 1.103 342 R CA 0.298 56.231 56.100 -0.278 0.000 0.983 342 R CB -0.852 29.277 30.300 -0.285 0.000 0.874 342 R HN 0.182 nan 8.270 nan 0.000 0.451 343 V N 0.551 120.194 119.914 -0.452 0.000 2.343 343 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 343 V C 2.462 178.388 176.094 -0.280 0.000 1.051 343 V CA 1.472 63.541 62.300 -0.384 0.000 1.036 343 V CB -0.399 31.188 31.823 -0.393 0.000 0.654 343 V HN 0.005 nan 8.190 nan 0.000 0.451 344 V N -0.035 119.710 119.914 -0.282 0.000 2.427 344 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 344 V C 2.252 178.214 176.094 -0.220 0.000 1.051 344 V CA 1.936 64.087 62.300 -0.248 0.000 1.048 344 V CB -0.693 30.967 31.823 -0.271 0.000 0.666 344 V HN 0.516 nan 8.190 nan 0.000 0.456 345 D N 0.142 120.414 120.400 -0.214 0.000 2.097 345 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 345 D C 1.979 178.157 176.300 -0.203 0.000 0.989 345 D CA 1.213 55.094 54.000 -0.199 0.000 0.827 345 D CB -0.333 40.337 40.800 -0.216 0.000 0.966 345 D HN 0.337 nan 8.370 nan 0.000 0.456 346 L N 0.596 121.684 121.223 -0.225 0.000 2.046 346 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 346 L C 2.229 178.980 176.870 -0.198 0.000 1.077 346 L CA 1.258 55.980 54.840 -0.198 0.000 0.747 346 L CB -0.482 41.456 42.059 -0.202 0.000 0.896 346 L HN -0.123 nan 8.230 nan 0.000 0.432 347 V N 0.207 119.983 119.914 -0.230 0.000 2.287 347 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 347 V C 2.777 178.652 176.094 -0.365 0.000 1.053 347 V CA 2.142 64.261 62.300 -0.302 0.000 1.027 347 V CB -0.671 30.980 31.823 -0.287 0.000 0.646 347 V HN 0.478 nan 8.190 nan 0.000 0.447 348 R N -0.668 119.674 120.500 -0.264 0.000 2.081 348 R HA -0.214 4.126 4.340 -0.001 0.000 0.235 348 R C 2.283 178.497 176.300 -0.143 0.000 1.131 348 R CA 1.995 57.966 56.100 -0.215 0.000 0.960 348 R CB -0.737 29.476 30.300 -0.144 0.000 0.856 348 R HN 0.699 nan 8.270 nan 0.000 0.436 349 H N 1.014 119.973 119.070 -0.185 0.000 2.293 349 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 349 H C 2.170 177.430 175.328 -0.114 0.000 1.082 349 H CA 2.083 58.069 56.048 -0.104 0.000 1.308 349 H CB -0.169 29.545 29.762 -0.081 0.000 1.375 349 H HN 0.014 nan 8.280 nan 0.000 0.495 350 M N -0.092 119.280 119.600 -0.380 0.000 2.082 350 M HA -0.210 4.269 4.480 -0.001 0.000 0.258 350 M C 2.678 178.902 176.300 -0.127 0.000 1.069 350 M CA 1.818 56.810 55.300 -0.513 0.000 1.102 350 M CB -0.371 31.904 32.600 -0.541 0.000 1.336 350 M HN 0.513 nan 8.290 nan 0.000 0.404 351 A N -0.531 122.137 122.820 -0.253 0.000 1.877 351 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 351 A C 2.243 179.802 177.584 -0.042 0.000 1.186 351 A CA 2.314 54.249 52.037 -0.170 0.000 0.620 351 A CB -1.108 17.644 19.000 -0.414 0.000 0.822 351 A HN 0.510 nan 8.150 nan 0.000 0.443 352 S N -0.283 115.364 115.700 -0.087 0.000 2.353 352 S HA -0.242 4.227 4.470 -0.001 0.000 0.222 352 S C 2.032 176.627 174.600 -0.009 0.000 1.035 352 S CA 2.015 60.193 58.200 -0.036 0.000 1.025 352 S CB -0.367 62.819 63.200 -0.022 0.000 0.902 352 S HN 0.590 nan 8.310 nan 0.000 0.440 353 K N 0.249 120.625 120.400 -0.040 0.000 2.148 353 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 353 K C 1.841 178.498 176.600 0.095 0.000 1.050 353 K CA 1.360 57.665 56.287 0.030 0.000 0.942 353 K CB -0.212 32.324 32.500 0.059 0.000 0.724 353 K HN 0.402 nan 8.250 nan 0.000 0.446 354 D N 0.667 121.162 120.400 0.159 0.000 2.097 354 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 354 D C 1.940 178.296 176.300 0.094 0.000 0.984 354 D CA 1.140 55.237 54.000 0.162 0.000 0.826 354 D CB -0.033 40.920 40.800 0.255 0.000 0.973 354 D HN 0.118 nan 8.370 nan 0.000 0.460 355 R N 0.453 121.002 120.500 0.082 0.000 2.091 355 R HA -0.049 4.290 4.340 -0.001 0.000 0.238 355 R C 2.476 178.797 176.300 0.035 0.000 1.136 355 R CA 1.207 57.339 56.100 0.053 0.000 0.959 355 R CB -0.326 29.999 30.300 0.041 0.000 0.856 355 R HN 0.013 nan 8.270 nan 0.000 0.437 356 S N 0.671 116.390 115.700 0.032 0.000 2.383 356 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 356 S C 2.003 176.612 174.600 0.015 0.000 1.030 356 S CA 1.258 59.471 58.200 0.021 0.000 1.002 356 S CB -0.170 63.042 63.200 0.020 0.000 0.829 356 S HN 0.503 nan 8.310 nan 0.000 0.467 357 A N 1.375 124.206 122.820 0.017 0.000 2.125 357 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 357 A C 1.989 179.577 177.584 0.007 0.000 1.156 357 A CA 0.982 53.021 52.037 0.004 0.000 0.671 357 A CB -0.307 18.691 19.000 -0.002 0.000 0.794 357 A HN 0.496 nan 8.150 nan 0.000 0.459 358 R N -0.926 119.582 120.500 0.014 0.000 2.280 358 R HA 0.306 4.645 4.340 -0.001 0.000 0.195 358 R C 0.247 176.552 176.300 0.008 0.000 0.935 358 R CA -0.268 55.839 56.100 0.011 0.000 1.033 358 R CB -0.181 30.130 30.300 0.018 0.000 0.964 358 R HN 0.395 nan 8.270 nan 0.000 0.489 359 L N 0.000 121.228 121.223 0.008 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 359 L CA 0.000 54.844 54.840 0.006 0.000 0.813 359 L CB 0.000 42.063 42.059 0.007 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502