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_D 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 P HA 0.241 nan 4.420 nan 0.000 0.268 2 P C -0.632 176.672 177.300 0.006 0.000 1.204 2 P CA -0.327 62.774 63.100 0.002 0.000 0.768 2 P CB 0.269 31.983 31.700 0.024 0.000 0.842 3 I N 0.432 120.985 120.570 -0.028 0.000 2.588 3 I HA 0.186 4.363 4.170 0.012 0.000 0.283 3 I C -0.138 175.990 176.117 0.017 0.000 1.119 3 I CA -0.310 60.977 61.300 -0.022 0.000 1.419 3 I CB 0.479 38.375 38.000 -0.172 0.000 1.394 3 I HN 0.012 nan 8.210 nan 0.000 0.562 4 K N 7.060 127.512 120.400 0.087 0.000 2.267 4 K HA 0.424 4.751 4.320 0.012 0.000 0.282 4 K C -0.751 175.899 176.600 0.082 0.000 1.078 4 K CA -0.470 55.868 56.287 0.085 0.000 0.903 4 K CB 1.407 33.957 32.500 0.084 0.000 1.111 4 K HN 0.542 nan 8.250 nan 0.000 0.475 5 V N 1.332 121.271 119.914 0.041 0.000 2.667 5 V HA 0.654 4.782 4.120 0.012 0.000 0.308 5 V C 0.530 176.605 176.094 -0.030 0.000 1.048 5 V CA -0.830 61.464 62.300 -0.010 0.000 0.928 5 V CB 2.098 33.900 31.823 -0.035 0.000 1.004 5 V HN 0.872 nan 8.190 nan 0.000 0.444 6 G N 3.327 112.023 108.800 -0.173 0.000 2.542 6 G HA2 0.750 4.717 3.960 0.012 0.000 0.311 6 G HA3 0.750 4.717 3.960 0.012 0.000 0.311 6 G C -1.221 173.593 174.900 -0.143 0.000 1.298 6 G CA -0.569 44.445 45.100 -0.143 0.000 0.973 6 G HN 0.585 nan 8.290 nan 0.000 0.487 7 I N 1.694 122.306 120.570 0.069 0.000 2.382 7 I HA 0.236 4.414 4.170 0.012 0.000 0.286 7 I C -0.070 176.189 176.117 0.237 0.000 1.002 7 I CA -0.636 60.721 61.300 0.094 0.000 1.135 7 I CB 1.829 39.903 38.000 0.123 0.000 1.288 7 I HN 0.439 nan 8.210 nan 0.000 0.448 8 N N 5.592 124.435 118.700 0.239 0.000 2.414 8 N HA 0.441 5.189 4.740 0.012 0.000 0.256 8 N C -0.114 175.562 175.510 0.277 0.000 1.029 8 N CA 0.026 53.289 53.050 0.354 0.000 0.948 8 N CB 0.870 39.620 38.487 0.438 0.000 1.102 8 N HN 0.934 nan 8.380 nan 0.000 0.496 9 G N 3.166 112.127 108.800 0.270 0.000 3.439 9 G HA2 -0.201 3.766 3.960 0.012 0.000 0.686 9 G HA3 -0.201 3.766 3.960 0.012 0.000 0.686 9 G C -0.932 174.115 174.900 0.245 0.000 1.075 9 G CA -0.761 44.481 45.100 0.237 0.000 0.926 9 G HN 0.580 nan 8.290 nan 0.000 0.485 10 F N 3.601 123.549 119.950 -0.004 0.000 2.879 10 F HA 0.545 5.080 4.527 0.013 0.000 0.354 10 F C 1.142 176.890 175.800 -0.086 0.000 1.291 10 F CA -0.146 57.744 58.000 -0.182 0.000 1.238 10 F CB 0.233 38.865 39.000 -0.612 0.000 1.005 10 F HN 0.726 nan 8.300 nan 0.000 0.508 11 G N 0.357 109.138 108.800 -0.031 0.000 2.510 11 G HA2 0.150 4.117 3.960 0.012 0.000 0.280 11 G HA3 0.150 4.117 3.960 0.012 0.000 0.280 11 G C 1.000 175.802 174.900 -0.163 0.000 1.386 11 G CA -0.501 44.582 45.100 -0.028 0.000 1.047 11 G HN 0.297 nan 8.290 nan 0.000 0.527 12 R N -1.528 118.925 120.500 -0.079 0.000 2.094 12 R HA -0.111 4.236 4.340 0.012 0.000 0.239 12 R C 2.416 178.667 176.300 -0.081 0.000 1.137 12 R CA 1.393 57.447 56.100 -0.076 0.000 0.943 12 R CB -0.311 30.000 30.300 0.018 0.000 0.850 12 R HN 0.415 nan 8.270 nan 0.000 0.433 13 I N 0.097 120.652 120.570 -0.026 0.000 2.315 13 I HA -0.114 4.063 4.170 0.012 0.000 0.248 13 I C 2.173 178.264 176.117 -0.043 0.000 1.117 13 I CA 1.581 62.883 61.300 0.002 0.000 1.404 13 I CB -1.278 36.757 38.000 0.058 0.000 1.071 13 I HN 0.395 nan 8.210 nan 0.000 0.419 14 G N 0.372 109.129 108.800 -0.073 0.000 2.418 14 G HA2 -0.232 3.736 3.960 0.012 0.000 0.217 14 G HA3 -0.232 3.736 3.960 0.012 0.000 0.217 14 G C 1.870 176.644 174.900 -0.210 0.000 1.158 14 G CA 0.219 45.284 45.100 -0.059 0.000 0.771 14 G HN 0.296 nan 8.290 nan 0.000 0.545 15 R N -0.768 119.395 120.500 -0.562 0.000 2.073 15 R HA 0.038 4.386 4.340 0.012 0.000 0.234 15 R C 2.624 178.783 176.300 -0.235 0.000 1.134 15 R CA 1.475 57.186 56.100 -0.649 0.000 0.952 15 R CB -0.400 29.476 30.300 -0.707 0.000 0.850 15 R HN 0.354 nan 8.270 nan 0.000 0.433 16 M N 0.305 119.793 119.600 -0.188 0.000 2.159 16 M HA -0.166 4.321 4.480 0.012 0.000 0.263 16 M C 2.119 178.242 176.300 -0.294 0.000 1.063 16 M CA 1.308 56.492 55.300 -0.192 0.000 1.110 16 M CB 0.099 32.648 32.600 -0.085 0.000 1.374 16 M HN -0.029 nan 8.290 nan 0.000 0.411 17 V N -0.204 119.595 119.914 -0.193 0.000 2.287 17 V HA -0.311 3.816 4.120 0.012 0.000 0.248 17 V C 2.044 178.013 176.094 -0.209 0.000 1.053 17 V CA 2.187 64.359 62.300 -0.214 0.000 1.027 17 V CB -0.820 30.941 31.823 -0.103 0.000 0.646 17 V HN 0.510 nan 8.190 nan 0.000 0.447 18 F N 0.683 120.522 119.950 -0.185 0.000 2.095 18 F HA -0.255 4.280 4.527 0.012 0.000 0.298 18 F C 2.604 178.307 175.800 -0.160 0.000 1.104 18 F CA 2.099 60.022 58.000 -0.128 0.000 1.232 18 F CB -0.196 38.816 39.000 0.019 0.000 0.987 18 F HN 0.165 nan 8.300 nan 0.000 0.475 19 Q N 0.110 119.821 119.800 -0.148 0.000 2.084 19 Q HA -0.195 4.152 4.340 0.012 0.000 0.202 19 Q C 2.494 178.331 176.000 -0.271 0.000 0.978 19 Q CA 1.465 57.203 55.803 -0.107 0.000 0.844 19 Q CB -0.598 28.149 28.738 0.015 0.000 0.898 19 Q HN 0.547 nan 8.270 nan 0.000 0.426 20 A N 0.908 123.359 122.820 -0.616 0.000 1.917 20 A HA -0.212 4.115 4.320 0.012 0.000 0.219 20 A C 2.039 179.253 177.584 -0.616 0.000 1.182 20 A CA 1.325 52.784 52.037 -0.963 0.000 0.633 20 A CB -0.612 17.414 19.000 -1.623 0.000 0.819 20 A HN 0.307 nan 8.150 nan 0.000 0.448 21 L N -0.448 120.466 121.223 -0.515 0.000 2.056 21 L HA -0.130 4.217 4.340 0.012 0.000 0.207 21 L C 2.597 179.224 176.870 -0.405 0.000 1.078 21 L CA 1.791 56.370 54.840 -0.435 0.000 0.749 21 L CB -0.972 40.802 42.059 -0.474 0.000 0.901 21 L HN 0.517 nan 8.230 nan 0.000 0.433 22 C N -0.675 118.338 119.300 -0.478 0.000 2.429 22 C HA -0.169 4.299 4.460 0.012 0.000 0.277 22 C C 2.718 177.519 174.990 -0.314 0.000 1.262 22 C CA 0.971 59.731 59.018 -0.430 0.000 1.733 22 C CB -0.787 26.777 27.740 -0.294 0.000 2.010 22 C HN 0.643 nan 8.230 nan 0.000 0.483 23 E N 0.901 121.045 120.200 -0.094 0.000 2.085 23 E HA -0.252 4.105 4.350 0.012 0.000 0.194 23 E C 0.898 177.503 176.600 0.008 0.000 0.994 23 E CA 1.604 58.052 56.400 0.080 0.000 0.801 23 E CB -0.200 29.640 29.700 0.233 0.000 0.743 23 E HN 0.526 nan 8.360 nan 0.000 0.453 24 D N -0.606 119.760 120.400 -0.057 0.000 2.352 24 D HA 0.048 4.696 4.640 0.012 0.000 0.232 24 D C 0.781 177.027 176.300 -0.091 0.000 1.055 24 D CA 0.960 54.930 54.000 -0.050 0.000 0.891 24 D CB 0.090 40.852 40.800 -0.062 0.000 0.897 24 D HN 0.413 nan 8.370 nan 0.000 0.529 25 G N 0.833 109.547 108.800 -0.143 0.000 2.249 25 G HA2 -0.309 3.658 3.960 0.012 0.000 0.273 25 G HA3 -0.309 3.658 3.960 0.012 0.000 0.273 25 G C 0.917 175.723 174.900 -0.156 0.000 1.036 25 G CA 0.411 45.415 45.100 -0.160 0.000 0.824 25 G HN 0.426 nan 8.290 nan 0.000 0.504 26 L N -1.282 119.827 121.223 -0.190 0.000 2.416 26 L HA 0.343 4.690 4.340 0.012 0.000 0.216 26 L C 1.614 178.369 176.870 -0.191 0.000 1.098 26 L CA -0.299 54.436 54.840 -0.174 0.000 0.840 26 L CB -0.003 41.942 42.059 -0.190 0.000 0.981 26 L HN 0.320 nan 8.230 nan 0.000 0.462 27 L N 1.495 122.559 121.223 -0.265 0.000 2.534 27 L HA 0.258 4.605 4.340 0.012 0.000 0.271 27 L C 1.157 177.914 176.870 -0.190 0.000 1.178 27 L CA 1.098 55.741 54.840 -0.329 0.000 0.907 27 L CB 0.174 41.950 42.059 -0.471 0.000 1.164 27 L HN 0.322 nan 8.230 nan 0.000 0.482 28 G N 1.831 110.587 108.800 -0.073 0.000 2.179 28 G HA2 -0.369 3.599 3.960 0.012 0.000 0.260 28 G HA3 -0.369 3.599 3.960 0.012 0.000 0.260 28 G C 0.592 175.522 174.900 0.050 0.000 0.977 28 G CA 1.068 46.263 45.100 0.158 0.000 0.641 28 G HN 0.942 nan 8.290 nan 0.000 0.533 29 T N -3.200 111.345 114.554 -0.014 0.000 3.518 29 T HA 0.334 4.691 4.350 0.012 0.000 0.211 29 T C 1.563 176.243 174.700 -0.035 0.000 0.940 29 T CA 0.963 63.048 62.100 -0.024 0.000 1.307 29 T CB 0.053 68.896 68.868 -0.042 0.000 1.392 29 T HN 0.132 nan 8.240 nan 0.000 0.382 30 E N 0.836 120.998 120.200 -0.063 0.000 2.158 30 E HA 0.225 4.582 4.350 0.012 0.000 0.191 30 E C 0.090 176.638 176.600 -0.087 0.000 0.982 30 E CA 0.653 57.008 56.400 -0.075 0.000 0.823 30 E CB 0.177 29.820 29.700 -0.095 0.000 0.766 30 E HN 0.519 nan 8.360 nan 0.000 0.468 31 I N 1.406 121.919 120.570 -0.096 0.000 2.498 31 I HA 0.160 4.337 4.170 0.012 0.000 0.290 31 I C -0.884 175.208 176.117 -0.041 0.000 1.032 31 I CA -0.670 60.574 61.300 -0.093 0.000 1.073 31 I CB 2.172 40.085 38.000 -0.145 0.000 1.251 31 I HN -0.255 nan 8.210 nan 0.000 0.426 32 D N 5.994 126.417 120.400 0.039 0.000 2.412 32 D HA 0.225 4.873 4.640 0.012 0.000 0.224 32 D C -0.430 175.969 176.300 0.165 0.000 1.093 32 D CA -0.144 53.968 54.000 0.187 0.000 0.850 32 D CB 2.030 42.947 40.800 0.194 0.000 1.046 32 D HN 0.047 nan 8.370 nan 0.000 0.507 33 V N 4.129 124.130 119.914 0.144 0.000 2.370 33 V HA -0.003 4.124 4.120 0.012 0.000 0.257 33 V C 1.643 177.899 176.094 0.272 0.000 1.064 33 V CA -0.177 62.228 62.300 0.175 0.000 0.975 33 V CB 0.987 32.942 31.823 0.220 0.000 1.067 33 V HN 0.360 nan 8.190 nan 0.000 0.485 34 V N 3.920 123.942 119.914 0.181 0.000 2.446 34 V HA 0.266 4.393 4.120 0.012 0.000 0.244 34 V C 0.975 177.132 176.094 0.105 0.000 1.039 34 V CA 1.585 63.971 62.300 0.144 0.000 1.045 34 V CB -0.069 31.832 31.823 0.129 0.000 0.681 34 V HN 0.924 nan 8.190 nan 0.000 0.459 35 A N -0.432 122.453 122.820 0.108 0.000 2.604 35 A HA 0.684 5.012 4.320 0.012 0.000 0.295 35 A C -1.209 176.398 177.584 0.039 0.000 1.067 35 A CA -0.114 51.964 52.037 0.068 0.000 0.683 35 A CB 1.903 20.982 19.000 0.133 0.000 1.281 35 A HN 0.669 nan 8.150 nan 0.000 0.407 36 V N -0.303 119.545 119.914 -0.110 0.000 2.540 36 V HA 0.890 5.017 4.120 0.012 0.000 0.302 36 V C -0.262 175.801 176.094 -0.050 0.000 1.035 36 V CA -0.585 61.588 62.300 -0.211 0.000 0.873 36 V CB 0.851 32.177 31.823 -0.828 0.000 0.992 36 V HN 2.028 nan 8.190 nan 0.000 0.428 37 V N 2.624 122.596 119.914 0.095 0.000 2.628 37 V HA 0.958 5.085 4.120 0.012 0.000 0.306 37 V C -0.965 175.245 176.094 0.193 0.000 1.045 37 V CA 0.185 62.553 62.300 0.114 0.000 0.905 37 V CB 1.398 33.243 31.823 0.037 0.000 0.997 37 V HN 1.268 nan 8.190 nan 0.000 0.436 38 D N 3.609 124.145 120.400 0.228 0.000 2.671 38 D HA 0.361 5.009 4.640 0.012 0.000 0.273 38 D C 0.587 177.026 176.300 0.233 0.000 1.264 38 D CA -0.675 53.505 54.000 0.300 0.000 0.788 38 D CB 1.706 42.818 40.800 0.520 0.000 1.324 38 D HN 0.442 nan 8.370 nan 0.000 0.424 39 M N 0.795 120.520 119.600 0.209 0.000 2.175 39 M HA -0.002 4.485 4.480 0.012 0.000 0.264 39 M C 0.544 176.908 176.300 0.107 0.000 1.063 39 M CA 1.118 56.500 55.300 0.136 0.000 1.119 39 M CB -1.510 31.162 32.600 0.119 0.000 1.377 39 M HN 0.512 nan 8.290 nan 0.000 0.415 40 N N 0.136 118.917 118.700 0.136 0.000 2.530 40 N HA 0.057 4.804 4.740 0.012 0.000 0.277 40 N C 0.442 175.911 175.510 -0.068 0.000 1.168 40 N CA 0.556 53.608 53.050 0.004 0.000 0.979 40 N CB 0.873 39.347 38.487 -0.022 0.000 1.141 40 N HN 0.078 nan 8.380 nan 0.000 0.459 41 T N -2.890 111.584 114.554 -0.133 0.000 2.975 41 T HA 0.104 4.462 4.350 0.012 0.000 0.257 41 T C 0.121 174.714 174.700 -0.178 0.000 1.003 41 T CA -0.296 61.741 62.100 -0.106 0.000 0.932 41 T CB -0.229 68.612 68.868 -0.044 0.000 1.087 41 T HN 0.509 nan 8.240 nan 0.000 0.512 42 D N 2.233 122.480 120.400 -0.255 0.000 2.357 42 D HA 0.403 5.051 4.640 0.012 0.000 0.265 42 D C 1.408 177.582 176.300 -0.210 0.000 1.334 42 D CA 0.026 53.917 54.000 -0.182 0.000 0.984 42 D CB 0.750 41.470 40.800 -0.133 0.000 1.077 42 D HN 0.315 nan 8.370 nan 0.000 0.514 43 A N 4.174 126.952 122.820 -0.068 0.000 1.933 43 A HA -0.216 4.112 4.320 0.012 0.000 0.218 43 A C 1.920 179.576 177.584 0.120 0.000 1.175 43 A CA 1.356 53.427 52.037 0.058 0.000 0.628 43 A CB -0.246 18.803 19.000 0.081 0.000 0.814 43 A HN 0.554 nan 8.150 nan 0.000 0.444 44 E N -1.464 118.795 120.200 0.099 0.000 2.110 44 E HA -0.195 4.163 4.350 0.012 0.000 0.193 44 E C 1.780 178.522 176.600 0.236 0.000 0.988 44 E CA 1.391 57.881 56.400 0.150 0.000 0.804 44 E CB -0.414 29.351 29.700 0.109 0.000 0.745 44 E HN 0.746 nan 8.360 nan 0.000 0.458 45 Y N 0.353 120.680 120.300 0.044 0.000 2.145 45 Y HA -0.187 4.370 4.550 0.012 0.000 0.286 45 Y C 1.713 177.778 175.900 0.275 0.000 1.145 45 Y CA 1.291 59.453 58.100 0.105 0.000 1.148 45 Y CB -0.601 37.837 38.460 -0.037 0.000 0.981 45 Y HN 0.053 nan 8.280 nan 0.000 0.507 46 F N -0.388 119.647 119.950 0.141 0.000 2.120 46 F HA -0.317 4.217 4.527 0.012 0.000 0.300 46 F C 2.590 178.424 175.800 0.057 0.000 1.095 46 F CA 0.671 58.720 58.000 0.081 0.000 1.249 46 F CB -0.536 38.545 39.000 0.135 0.000 0.995 46 F HN 0.179 nan 8.300 nan 0.000 0.480 47 A N -0.576 122.417 122.820 0.288 0.000 1.930 47 A HA -0.265 4.063 4.320 0.012 0.000 0.217 47 A C 1.870 179.550 177.584 0.160 0.000 1.175 47 A CA 1.468 53.620 52.037 0.191 0.000 0.627 47 A CB -1.307 17.805 19.000 0.186 0.000 0.815 47 A HN 0.546 nan 8.150 nan 0.000 0.443 48 Y N 0.630 121.002 120.300 0.120 0.000 2.145 48 Y HA -0.247 4.311 4.550 0.012 0.000 0.286 48 Y C 2.474 178.431 175.900 0.096 0.000 1.145 48 Y CA 2.308 60.504 58.100 0.160 0.000 1.148 48 Y CB -0.494 38.089 38.460 0.205 0.000 0.981 48 Y HN 0.418 nan 8.280 nan 0.000 0.507 49 Q N -0.489 119.212 119.800 -0.163 0.000 2.124 49 Q HA -0.217 4.131 4.340 0.012 0.000 0.202 49 Q C 2.341 178.194 176.000 -0.245 0.000 0.977 49 Q CA 1.982 57.614 55.803 -0.285 0.000 0.850 49 Q CB -0.197 28.393 28.738 -0.247 0.000 0.901 49 Q HN 0.584 nan 8.270 nan 0.000 0.429 50 M N -0.414 119.078 119.600 -0.179 0.000 2.200 50 M HA -0.114 4.373 4.480 0.012 0.000 0.265 50 M C 2.108 178.241 176.300 -0.279 0.000 1.066 50 M CA 1.237 56.374 55.300 -0.272 0.000 1.127 50 M CB -0.034 32.421 32.600 -0.242 0.000 1.379 50 M HN 0.076 nan 8.290 nan 0.000 0.420 51 R N -0.587 119.764 120.500 -0.248 0.000 2.073 51 R HA -0.084 4.264 4.340 0.012 0.000 0.234 51 R C -0.205 175.732 176.300 -0.604 0.000 1.134 51 R CA 1.042 56.898 56.100 -0.407 0.000 0.952 51 R CB -0.059 29.716 30.300 -0.875 0.000 0.850 51 R HN 0.246 nan 8.270 nan 0.000 0.433 52 Y N -0.072 120.132 120.300 -0.161 0.000 2.352 52 Y HA 0.309 4.866 4.550 0.012 0.000 0.339 52 Y C -0.356 175.466 175.900 -0.131 0.000 0.992 52 Y CA -1.167 56.845 58.100 -0.146 0.000 1.100 52 Y CB 1.401 39.732 38.460 -0.214 0.000 1.192 52 Y HN -0.116 nan 8.280 nan 0.000 0.458 53 D N 1.491 121.954 120.400 0.104 0.000 2.696 53 D HA 0.070 4.718 4.640 0.012 0.000 0.251 53 D C 0.841 177.178 176.300 0.062 0.000 1.188 53 D CA -0.086 53.964 54.000 0.083 0.000 0.876 53 D CB 2.119 43.001 40.800 0.138 0.000 1.334 53 D HN 0.730 nan 8.370 nan 0.000 0.540 54 T N 0.661 115.240 114.554 0.042 0.000 2.881 54 T HA -0.139 4.218 4.350 0.012 0.000 0.270 54 T C 1.591 176.257 174.700 -0.058 0.000 1.068 54 T CA 1.850 63.956 62.100 0.011 0.000 1.131 54 T CB 0.036 68.917 68.868 0.022 0.000 0.871 54 T HN 0.229 nan 8.240 nan 0.000 0.479 55 V N 0.158 119.990 119.914 -0.138 0.000 2.672 55 V HA 0.163 4.291 4.120 0.012 0.000 0.242 55 V C 2.054 177.872 176.094 -0.460 0.000 1.059 55 V CA 0.843 62.939 62.300 -0.339 0.000 1.081 55 V CB -0.505 31.013 31.823 -0.509 0.000 0.752 55 V HN 0.637 nan 8.190 nan 0.000 0.472 56 H N 0.956 119.971 119.070 -0.091 0.000 2.539 56 H HA 0.459 5.023 4.556 0.012 0.000 0.269 56 H C 1.332 176.589 175.328 -0.118 0.000 0.980 56 H CA 0.750 56.684 56.048 -0.191 0.000 1.152 56 H CB 0.030 29.643 29.762 -0.249 0.000 1.407 56 H HN 0.676 nan 8.280 nan 0.000 0.564 57 G N 1.502 110.306 108.800 0.007 0.000 2.681 57 G HA2 -0.254 3.713 3.960 0.012 0.000 0.220 57 G HA3 -0.254 3.713 3.960 0.012 0.000 0.220 57 G C -0.683 174.263 174.900 0.076 0.000 1.353 57 G CA -0.727 44.388 45.100 0.024 0.000 0.872 57 G HN 0.274 nan 8.290 nan 0.000 0.557 58 K N -0.424 120.017 120.400 0.068 0.000 2.298 58 K HA 0.448 4.776 4.320 0.012 0.000 0.280 58 K C 0.130 176.767 176.600 0.063 0.000 1.032 58 K CA -0.445 55.873 56.287 0.051 0.000 0.958 58 K CB 0.837 33.363 32.500 0.043 0.000 0.978 58 K HN 0.415 nan 8.250 nan 0.000 0.472 59 F N 2.925 122.804 119.950 -0.119 0.000 2.578 59 F HA -0.025 4.509 4.527 0.012 0.000 0.376 59 F C 0.871 176.584 175.800 -0.145 0.000 1.085 59 F CA -0.000 57.961 58.000 -0.064 0.000 1.260 59 F CB 0.584 39.575 39.000 -0.015 0.000 1.095 59 F HN 0.469 nan 8.300 nan 0.000 0.573 60 K N 4.743 124.771 120.400 -0.621 0.000 2.426 60 K HA 0.008 4.336 4.320 0.012 0.000 0.193 60 K C -0.625 175.355 176.600 -1.032 0.000 1.028 60 K CA 0.364 56.190 56.287 -0.768 0.000 1.047 60 K CB 0.058 32.076 32.500 -0.803 0.000 0.821 60 K HN 0.498 nan 8.250 nan 0.000 0.513 61 Y N 1.137 120.976 120.300 -0.769 0.000 2.488 61 Y HA 0.201 4.759 4.550 0.012 0.000 0.325 61 Y C 0.390 176.158 175.900 -0.220 0.000 1.204 61 Y CA -1.189 56.613 58.100 -0.497 0.000 1.229 61 Y CB 0.758 38.874 38.460 -0.573 0.000 1.274 61 Y HN -0.121 nan 8.280 nan 0.000 0.493 62 E N 1.033 121.286 120.200 0.089 0.000 2.289 62 E HA 0.388 4.745 4.350 0.012 0.000 0.278 62 E C -1.533 175.190 176.600 0.207 0.000 1.032 62 E CA -0.347 56.124 56.400 0.118 0.000 0.854 62 E CB 0.806 30.562 29.700 0.093 0.000 1.046 62 E HN 0.400 nan 8.360 nan 0.000 0.409 63 V N 4.673 124.714 119.914 0.213 0.000 2.409 63 V HA 0.327 4.455 4.120 0.012 0.000 0.291 63 V C 0.305 176.496 176.094 0.161 0.000 1.020 63 V CA -0.589 61.849 62.300 0.231 0.000 0.848 63 V CB 1.373 33.349 31.823 0.254 0.000 0.990 63 V HN 0.879 nan 8.190 nan 0.000 0.430 64 T N 0.691 115.329 114.554 0.141 0.000 2.807 64 T HA 0.842 5.199 4.350 0.012 0.000 0.277 64 T C -0.092 174.671 174.700 0.106 0.000 1.006 64 T CA -0.451 61.717 62.100 0.114 0.000 1.006 64 T CB 2.139 71.064 68.868 0.094 0.000 1.274 64 T HN 0.747 nan 8.240 nan 0.000 0.569 65 T N -1.307 113.301 114.554 0.090 0.000 2.916 65 T HA 0.840 5.197 4.350 0.012 0.000 0.292 65 T C -0.464 174.272 174.700 0.060 0.000 1.055 65 T CA -0.647 61.500 62.100 0.079 0.000 1.009 65 T CB 1.605 70.523 68.868 0.083 0.000 1.118 65 T HN 1.113 nan 8.240 nan 0.000 0.497 66 T N -0.561 114.022 114.554 0.049 0.000 2.671 66 T HA 0.633 4.991 4.350 0.012 0.000 0.300 66 T C -1.298 173.419 174.700 0.029 0.000 1.238 66 T CA -1.289 60.833 62.100 0.037 0.000 1.020 66 T CB 1.276 70.163 68.868 0.031 0.000 1.503 66 T HN 0.742 nan 8.240 nan 0.000 0.497 67 K N 0.893 121.306 120.400 0.022 0.000 2.182 67 K HA 0.553 4.881 4.320 0.012 0.000 0.262 67 K C 1.143 177.750 176.600 0.012 0.000 0.957 67 K CA -0.663 55.634 56.287 0.015 0.000 0.842 67 K CB 1.627 34.135 32.500 0.012 0.000 1.099 67 K HN 0.680 nan 8.250 nan 0.000 0.438 68 S N 0.547 116.252 115.700 0.009 0.000 2.368 68 S HA -0.084 4.393 4.470 0.012 0.000 0.224 68 S C 0.901 175.503 174.600 0.004 0.000 1.029 68 S CA 0.482 58.685 58.200 0.005 0.000 0.988 68 S CB 0.064 63.266 63.200 0.003 0.000 0.838 68 S HN 0.414 nan 8.310 nan 0.000 0.462 69 S N 0.673 116.375 115.700 0.003 0.000 2.549 69 S HA 0.563 5.040 4.470 0.012 0.000 0.280 69 S C -2.430 172.172 174.600 0.004 0.000 1.109 69 S CA -1.603 56.598 58.200 0.003 0.000 0.905 69 S CB 1.674 64.875 63.200 0.001 0.000 1.081 69 S HN -0.050 nan 8.310 nan 0.000 0.477 70 P HA -0.115 nan 4.420 nan 0.000 0.217 70 P C 1.637 178.938 177.300 0.003 0.000 1.148 70 P CA 1.071 64.173 63.100 0.004 0.000 0.828 70 P CB 0.048 31.751 31.700 0.004 0.000 0.783 71 S N -0.198 115.503 115.700 0.001 0.000 2.404 71 S HA -0.162 4.315 4.470 0.012 0.000 0.230 71 S C 0.892 175.492 174.600 -0.000 0.000 1.046 71 S CA 1.314 59.514 58.200 -0.000 0.000 1.135 71 S CB -1.505 61.695 63.200 -0.001 0.000 1.056 71 S HN -0.081 nan 8.310 nan 0.000 0.426 72 V N 3.176 123.090 119.914 -0.000 0.000 2.800 72 V HA 0.012 4.139 4.120 0.012 0.000 0.299 72 V C 1.640 177.734 176.094 -0.000 0.000 1.151 72 V CA 0.356 62.655 62.300 -0.001 0.000 1.297 72 V CB -1.493 30.330 31.823 0.000 0.000 0.835 72 V HN 0.719 nan 8.190 nan 0.000 0.484 73 A N 5.644 128.462 122.820 -0.003 0.000 1.836 73 A HA -0.066 4.261 4.320 0.012 0.000 0.212 73 A C 1.321 178.905 177.584 -0.001 0.000 1.243 73 A CA 1.444 53.479 52.037 -0.003 0.000 0.620 73 A CB -0.271 18.725 19.000 -0.006 0.000 0.889 73 A HN 0.804 nan 8.150 nan 0.000 0.463 74 K N 0.248 120.645 120.400 -0.004 0.000 2.180 74 K HA 0.140 4.467 4.320 0.012 0.000 0.251 74 K C -1.027 175.575 176.600 0.004 0.000 1.014 74 K CA -0.314 55.972 56.287 -0.002 0.000 0.913 74 K CB 0.167 32.660 32.500 -0.010 0.000 1.008 74 K HN 0.378 nan 8.250 nan 0.000 0.490 75 D N 1.736 122.143 120.400 0.012 0.000 2.488 75 D HA -0.049 4.598 4.640 0.012 0.000 0.238 75 D C 0.050 176.360 176.300 0.017 0.000 1.138 75 D CA 0.517 54.529 54.000 0.021 0.000 0.873 75 D CB 0.786 41.608 40.800 0.035 0.000 1.183 75 D HN 0.533 nan 8.370 nan 0.000 0.458 76 D N -0.870 119.541 120.400 0.020 0.000 2.513 76 D HA 0.032 4.679 4.640 0.012 0.000 0.222 76 D C -0.552 175.766 176.300 0.031 0.000 1.210 76 D CA -0.282 53.731 54.000 0.021 0.000 0.825 76 D CB 0.090 40.897 40.800 0.011 0.000 1.037 76 D HN 0.070 nan 8.370 nan 0.000 0.506 77 T N 0.922 115.496 114.554 0.034 0.000 2.879 77 T HA 0.412 4.769 4.350 0.012 0.000 0.290 77 T C -0.913 173.813 174.700 0.043 0.000 0.993 77 T CA -0.652 61.466 62.100 0.030 0.000 0.975 77 T CB 1.929 70.811 68.868 0.023 0.000 0.981 77 T HN -0.082 nan 8.240 nan 0.000 0.439 78 L N 3.658 124.897 121.223 0.028 0.000 2.307 78 L HA 0.650 4.997 4.340 0.012 0.000 0.282 78 L C -0.536 176.371 176.870 0.061 0.000 1.051 78 L CA -0.569 54.293 54.840 0.036 0.000 0.804 78 L CB 1.547 43.577 42.059 -0.048 0.000 1.197 78 L HN 0.484 nan 8.230 nan 0.000 0.431 79 V N 4.871 124.845 119.914 0.099 0.000 2.409 79 V HA 0.440 4.567 4.120 0.012 0.000 0.290 79 V C -0.496 175.704 176.094 0.176 0.000 1.017 79 V CA -0.703 61.672 62.300 0.125 0.000 0.841 79 V CB 1.817 33.698 31.823 0.096 0.000 1.003 79 V HN 0.391 nan 8.190 nan 0.000 0.426 80 V N 5.398 125.453 119.914 0.235 0.000 2.304 80 V HA 0.438 4.566 4.120 0.012 0.000 0.278 80 V C 0.229 176.442 176.094 0.199 0.000 1.018 80 V CA -0.757 61.709 62.300 0.277 0.000 0.814 80 V CB 1.055 33.133 31.823 0.424 0.000 1.021 80 V HN 1.007 nan 8.190 nan 0.000 0.440 81 N N 4.243 123.031 118.700 0.147 0.000 2.714 81 N HA -0.220 4.527 4.740 0.012 0.000 0.253 81 N C 1.236 176.804 175.510 0.096 0.000 1.024 81 N CA 1.351 54.456 53.050 0.092 0.000 0.726 81 N CB -1.143 37.362 38.487 0.030 0.000 0.908 81 N HN 1.441 nan 8.380 nan 0.000 0.542 82 G N -1.176 107.687 108.800 0.104 0.000 2.234 82 G HA2 -0.388 3.579 3.960 0.012 0.000 0.260 82 G HA3 -0.388 3.579 3.960 0.012 0.000 0.260 82 G C -0.075 174.884 174.900 0.098 0.000 0.987 82 G CA 0.863 46.013 45.100 0.083 0.000 0.625 82 G HN 0.865 nan 8.290 nan 0.000 0.532 83 H N 1.144 120.250 119.070 0.060 0.000 2.668 83 H HA 0.638 5.201 4.556 0.012 0.000 0.303 83 H C 0.756 176.130 175.328 0.077 0.000 1.074 83 H CA -0.464 55.624 56.048 0.067 0.000 1.406 83 H CB 0.369 30.181 29.762 0.083 0.000 1.442 83 H HN 0.315 nan 8.280 nan 0.000 0.482 84 R N 5.340 125.830 120.500 -0.016 0.000 2.254 84 R HA 0.371 4.718 4.340 0.012 0.000 0.318 84 R C -0.758 175.576 176.300 0.056 0.000 1.031 84 R CA -0.481 55.629 56.100 0.016 0.000 0.905 84 R CB 0.936 31.209 30.300 -0.046 0.000 1.050 84 R HN 0.569 nan 8.270 nan 0.000 0.456 85 I N 3.947 124.554 120.570 0.063 0.000 2.468 85 I HA 0.148 4.325 4.170 0.012 0.000 0.285 85 I C -0.807 175.291 176.117 -0.032 0.000 1.039 85 I CA -0.896 60.419 61.300 0.025 0.000 1.074 85 I CB 1.843 39.804 38.000 -0.066 0.000 1.228 85 I HN 0.329 nan 8.210 nan 0.000 0.436 86 L N 6.964 128.179 121.223 -0.013 0.000 2.380 86 L HA 0.323 4.670 4.340 0.012 0.000 0.273 86 L C -0.520 176.334 176.870 -0.027 0.000 1.138 86 L CA 0.367 55.202 54.840 -0.008 0.000 0.832 86 L CB 0.539 42.602 42.059 0.007 0.000 1.124 86 L HN 0.661 nan 8.230 nan 0.000 0.454 87 C N 5.775 125.080 119.300 0.008 0.000 2.246 87 C HA 0.557 5.025 4.460 0.012 0.000 0.329 87 C C 0.248 175.269 174.990 0.051 0.000 1.221 87 C CA -1.011 58.045 59.018 0.062 0.000 1.697 87 C CB -0.188 27.665 27.740 0.188 0.000 2.312 87 C HN 0.666 nan 8.230 nan 0.000 0.509 88 V N 3.734 123.668 119.914 0.033 0.000 2.630 88 V HA 0.596 4.724 4.120 0.012 0.000 0.305 88 V C -0.206 175.902 176.094 0.023 0.000 1.046 88 V CA -0.577 61.721 62.300 -0.003 0.000 0.934 88 V CB 1.593 33.375 31.823 -0.068 0.000 1.003 88 V HN 0.720 nan 8.190 nan 0.000 0.451 89 K N 3.756 124.160 120.400 0.006 0.000 2.368 89 K HA 0.498 4.826 4.320 0.012 0.000 0.282 89 K C 0.378 176.985 176.600 0.012 0.000 1.035 89 K CA 0.541 56.842 56.287 0.024 0.000 0.973 89 K CB 0.974 33.477 32.500 0.006 0.000 0.957 89 K HN 1.141 nan 8.250 nan 0.000 0.474 90 A N 4.095 126.951 122.820 0.060 0.000 2.475 90 A HA 0.091 4.419 4.320 0.012 0.000 0.239 90 A C -0.164 177.442 177.584 0.036 0.000 1.087 90 A CA 0.182 52.260 52.037 0.070 0.000 0.779 90 A CB 0.280 19.363 19.000 0.137 0.000 1.036 90 A HN 0.675 nan 8.150 nan 0.000 0.506 91 Q N -0.335 119.486 119.800 0.034 0.000 2.375 91 Q HA 0.322 4.670 4.340 0.012 0.000 0.271 91 Q C 0.670 176.714 176.000 0.074 0.000 1.074 91 Q CA -0.649 55.161 55.803 0.011 0.000 0.808 91 Q CB 1.860 30.561 28.738 -0.062 0.000 1.327 91 Q HN 0.879 nan 8.270 nan 0.000 0.441 92 R N 1.148 121.693 120.500 0.075 0.000 2.096 92 R HA -0.070 4.277 4.340 0.012 0.000 0.235 92 R C 0.140 176.514 176.300 0.124 0.000 1.127 92 R CA 1.003 57.182 56.100 0.131 0.000 0.968 92 R CB 0.355 30.706 30.300 0.085 0.000 0.861 92 R HN 0.416 nan 8.270 nan 0.000 0.440 93 N N 0.218 118.923 118.700 0.008 0.000 2.444 93 N HA 0.129 4.876 4.740 0.012 0.000 0.262 93 N C -2.052 173.339 175.510 -0.199 0.000 0.974 93 N CA -2.396 50.606 53.050 -0.080 0.000 0.933 93 N CB 1.819 40.274 38.487 -0.053 0.000 1.137 93 N HN -0.151 nan 8.380 nan 0.000 0.498 94 P HA -0.122 nan 4.420 nan 0.000 0.219 94 P C 0.738 177.866 177.300 -0.286 0.000 1.146 94 P CA 0.909 63.706 63.100 -0.505 0.000 0.808 94 P CB 0.100 31.138 31.700 -1.103 0.000 0.779 95 A N 0.068 122.761 122.820 -0.211 0.000 2.178 95 A HA -0.151 4.176 4.320 0.012 0.000 0.218 95 A C 1.568 179.094 177.584 -0.097 0.000 1.157 95 A CA 1.527 53.501 52.037 -0.106 0.000 0.689 95 A CB -0.975 17.978 19.000 -0.078 0.000 0.787 95 A HN 0.106 nan 8.150 nan 0.000 0.465 96 D N -0.721 119.603 120.400 -0.127 0.000 2.349 96 D HA 0.168 4.815 4.640 0.012 0.000 0.214 96 D C -0.120 176.067 176.300 -0.189 0.000 1.063 96 D CA -0.115 53.812 54.000 -0.122 0.000 0.847 96 D CB 0.088 40.832 40.800 -0.093 0.000 0.933 96 D HN 0.172 nan 8.370 nan 0.000 0.513 97 L N 2.208 123.256 121.223 -0.291 0.000 2.439 97 L HA 0.153 4.500 4.340 0.012 0.000 0.269 97 L C -1.630 174.940 176.870 -0.500 0.000 1.179 97 L CA -1.510 52.993 54.840 -0.563 0.000 0.828 97 L CB 0.206 41.700 42.059 -0.941 0.000 1.106 97 L HN -0.133 nan 8.230 nan 0.000 0.467 98 P HA 0.055 nan 4.420 nan 0.000 0.227 98 P C 0.557 177.818 177.300 -0.065 0.000 1.801 98 P CA -0.015 62.961 63.100 -0.206 0.000 0.971 98 P CB -0.301 31.306 31.700 -0.156 0.000 1.653 99 W N 0.754 122.065 121.300 0.018 0.000 2.333 99 W HA -0.109 4.559 4.660 0.012 0.000 0.316 99 W C 2.538 179.060 176.519 0.005 0.000 1.215 99 W CA 0.944 58.297 57.345 0.015 0.000 1.278 99 W CB -1.367 28.106 29.460 0.022 0.000 1.154 99 W HN 0.116 nan 8.180 nan 0.000 0.486 100 G N 0.634 109.573 108.800 0.231 0.000 2.422 100 G HA2 -0.233 3.734 3.960 0.012 0.000 0.218 100 G HA3 -0.233 3.734 3.960 0.012 0.000 0.218 100 G C 1.422 176.373 174.900 0.085 0.000 1.146 100 G CA 0.900 46.074 45.100 0.123 0.000 0.769 100 G HN 0.192 nan 8.290 nan 0.000 0.547 101 K N -0.529 119.911 120.400 0.068 0.000 2.209 101 K HA 0.035 4.362 4.320 0.012 0.000 0.204 101 K C 1.709 178.340 176.600 0.052 0.000 1.048 101 K CA 0.444 56.754 56.287 0.038 0.000 0.940 101 K CB -0.062 32.442 32.500 0.008 0.000 0.729 101 K HN 0.200 nan 8.250 nan 0.000 0.451 102 L N -0.607 120.670 121.223 0.091 0.000 2.607 102 L HA 0.168 4.515 4.340 0.012 0.000 0.228 102 L C 1.159 178.090 176.870 0.103 0.000 1.123 102 L CA 0.861 55.762 54.840 0.101 0.000 0.890 102 L CB -0.360 41.787 42.059 0.146 0.000 1.103 102 L HN 0.400 nan 8.230 nan 0.000 0.468 103 G N -0.040 108.820 108.800 0.099 0.000 2.143 103 G HA2 -0.253 3.715 3.960 0.012 0.000 0.248 103 G HA3 -0.253 3.715 3.960 0.012 0.000 0.248 103 G C 0.379 175.330 174.900 0.085 0.000 0.991 103 G CA 0.308 45.455 45.100 0.077 0.000 0.689 103 G HN 0.143 nan 8.290 nan 0.000 0.522 104 V N 0.351 120.339 119.914 0.123 0.000 2.508 104 V HA 0.303 4.431 4.120 0.012 0.000 0.281 104 V C 1.251 177.332 176.094 -0.023 0.000 1.041 104 V CA 1.138 63.480 62.300 0.070 0.000 1.016 104 V CB 1.220 33.113 31.823 0.116 0.000 0.984 104 V HN 0.619 nan 8.190 nan 0.000 0.478 105 E N 3.270 123.448 120.200 -0.037 0.000 2.372 105 E HA 0.139 4.496 4.350 0.012 0.000 0.201 105 E C -0.754 175.602 176.600 -0.405 0.000 0.938 105 E CA 0.183 56.474 56.400 -0.181 0.000 0.944 105 E CB 0.391 30.004 29.700 -0.145 0.000 0.937 105 E HN 0.685 nan 8.360 nan 0.000 0.495 106 Y N 1.119 121.295 120.300 -0.206 0.000 2.328 106 Y HA 0.382 4.939 4.550 0.012 0.000 0.333 106 Y C -0.428 175.240 175.900 -0.386 0.000 0.958 106 Y CA -1.043 56.915 58.100 -0.238 0.000 1.167 106 Y CB 1.524 39.883 38.460 -0.168 0.000 1.151 106 Y HN -0.229 nan 8.280 nan 0.000 0.470 107 V N 5.698 125.374 119.914 -0.397 0.000 2.427 107 V HA 0.354 4.481 4.120 0.012 0.000 0.286 107 V C 0.027 175.922 176.094 -0.333 0.000 1.034 107 V CA -0.852 61.077 62.300 -0.619 0.000 0.893 107 V CB 1.530 32.680 31.823 -1.122 0.000 0.982 107 V HN 0.590 nan 8.190 nan 0.000 0.452 108 I N 4.022 124.449 120.570 -0.237 0.000 2.297 108 I HA 0.288 4.465 4.170 0.012 0.000 0.291 108 I C 0.106 176.183 176.117 -0.066 0.000 1.033 108 I CA -0.249 60.986 61.300 -0.109 0.000 1.253 108 I CB 1.171 39.134 38.000 -0.061 0.000 1.396 108 I HN 0.603 nan 8.210 nan 0.000 0.476 109 E N 5.426 125.613 120.200 -0.022 0.000 2.046 109 E HA 0.210 4.567 4.350 0.012 0.000 0.279 109 E C 0.219 176.908 176.600 0.149 0.000 0.989 109 E CA -0.345 56.111 56.400 0.095 0.000 0.798 109 E CB 0.780 30.572 29.700 0.154 0.000 1.086 109 E HN 0.523 nan 8.360 nan 0.000 0.399 110 S N 1.351 117.151 115.700 0.166 0.000 2.846 110 S HA 0.010 4.487 4.470 0.012 0.000 0.249 110 S C 1.188 175.870 174.600 0.137 0.000 1.028 110 S CA 0.174 58.457 58.200 0.138 0.000 1.043 110 S CB -0.262 63.004 63.200 0.110 0.000 0.990 110 S HN 0.461 nan 8.310 nan 0.000 0.564 111 T N -1.749 112.910 114.554 0.175 0.000 2.951 111 T HA 0.298 4.655 4.350 0.012 0.000 0.268 111 T C 1.919 176.651 174.700 0.054 0.000 1.073 111 T CA 1.289 63.468 62.100 0.132 0.000 1.134 111 T CB -0.885 68.087 68.868 0.174 0.000 0.884 111 T HN 1.426 nan 8.240 nan 0.000 0.479 112 G N 0.698 109.529 108.800 0.053 0.000 2.184 112 G HA2 -0.209 3.759 3.960 0.012 0.000 0.264 112 G HA3 -0.209 3.759 3.960 0.012 0.000 0.264 112 G C 0.558 175.408 174.900 -0.084 0.000 0.975 112 G CA 0.359 45.462 45.100 0.006 0.000 0.642 112 G HN 0.491 nan 8.290 nan 0.000 0.536 113 L N -0.839 120.245 121.223 -0.232 0.000 2.554 113 L HA 0.505 4.853 4.340 0.012 0.000 0.225 113 L C 0.879 177.300 176.870 -0.748 0.000 1.104 113 L CA 0.406 54.920 54.840 -0.543 0.000 0.866 113 L CB -0.415 41.136 42.059 -0.847 0.000 1.047 113 L HN 0.251 nan 8.230 nan 0.000 0.468 114 F N -1.720 118.287 119.950 0.094 0.000 2.739 114 F HA 0.306 4.841 4.527 0.013 0.000 0.345 114 F C 1.549 177.408 175.800 0.099 0.000 1.373 114 F CA -0.250 57.807 58.000 0.096 0.000 1.160 114 F CB -0.281 38.794 39.000 0.124 0.000 1.137 114 F HN -0.279 nan 8.300 nan 0.000 0.524 115 T N 0.182 114.828 114.554 0.155 0.000 3.081 115 T HA 0.275 4.633 4.350 0.012 0.000 0.255 115 T C 1.151 175.917 174.700 0.110 0.000 1.113 115 T CA 0.370 62.542 62.100 0.120 0.000 1.082 115 T CB -0.051 68.856 68.868 0.065 0.000 0.939 115 T HN 0.317 nan 8.240 nan 0.000 0.506 116 A N 1.354 124.244 122.820 0.118 0.000 2.409 116 A HA 0.349 4.677 4.320 0.012 0.000 0.262 116 A C 1.521 179.174 177.584 0.115 0.000 1.113 116 A CA -0.334 51.763 52.037 0.100 0.000 0.790 116 A CB 0.346 19.402 19.000 0.094 0.000 1.046 116 A HN 0.373 nan 8.150 nan 0.000 0.496 117 K N 2.335 122.792 120.400 0.095 0.000 2.044 117 K HA -0.234 4.094 4.320 0.012 0.000 0.210 117 K C 1.893 178.551 176.600 0.097 0.000 1.049 117 K CA 1.958 58.303 56.287 0.097 0.000 0.927 117 K CB -0.261 32.287 32.500 0.081 0.000 0.713 117 K HN 0.787 nan 8.250 nan 0.000 0.443 118 A N 0.772 123.642 122.820 0.084 0.000 1.933 118 A HA -0.074 4.253 4.320 0.012 0.000 0.218 118 A C 2.309 179.935 177.584 0.071 0.000 1.175 118 A CA 1.827 53.907 52.037 0.070 0.000 0.628 118 A CB -0.730 18.306 19.000 0.060 0.000 0.814 118 A HN 0.522 nan 8.150 nan 0.000 0.444 119 A N -0.216 122.669 122.820 0.109 0.000 1.898 119 A HA 0.231 4.558 4.320 0.012 0.000 0.216 119 A C 2.446 180.063 177.584 0.055 0.000 1.181 119 A CA 1.823 53.941 52.037 0.135 0.000 0.620 119 A CB -0.909 18.271 19.000 0.299 0.000 0.819 119 A HN 1.044 nan 8.150 nan 0.000 0.442 120 A N -0.360 122.537 122.820 0.127 0.000 2.067 120 A HA -0.098 4.229 4.320 0.012 0.000 0.219 120 A C 1.768 179.406 177.584 0.089 0.000 1.158 120 A CA 1.449 53.574 52.037 0.145 0.000 0.661 120 A CB -0.460 18.687 19.000 0.245 0.000 0.801 120 A HN 0.624 nan 8.150 nan 0.000 0.452 121 E N -0.486 119.751 120.200 0.061 0.000 2.333 121 E HA -0.105 4.252 4.350 0.012 0.000 0.198 121 E C 1.959 178.557 176.600 -0.004 0.000 1.007 121 E CA 0.511 56.942 56.400 0.051 0.000 0.845 121 E CB -0.278 29.455 29.700 0.055 0.000 0.766 121 E HN 0.650 nan 8.360 nan 0.000 0.507 122 G N 0.518 109.258 108.800 -0.101 0.000 2.450 122 G HA2 -0.274 3.693 3.960 0.012 0.000 0.220 122 G HA3 -0.274 3.693 3.960 0.012 0.000 0.220 122 G C 1.178 175.996 174.900 -0.137 0.000 1.130 122 G CA 0.683 45.684 45.100 -0.165 0.000 0.760 122 G HN 0.331 nan 8.290 nan 0.000 0.557 123 H N 0.533 119.635 119.070 0.054 0.000 2.387 123 H HA -0.012 4.552 4.556 0.012 0.000 0.299 123 H C 2.695 178.108 175.328 0.142 0.000 1.099 123 H CA 1.175 57.340 56.048 0.195 0.000 1.315 123 H CB -0.276 29.532 29.762 0.078 0.000 1.380 123 H HN 0.319 nan 8.280 nan 0.000 0.513 124 L N 0.138 121.448 121.223 0.145 0.000 2.056 124 L HA -0.143 4.205 4.340 0.012 0.000 0.207 124 L C 2.768 179.674 176.870 0.060 0.000 1.078 124 L CA 1.020 55.901 54.840 0.068 0.000 0.749 124 L CB -0.413 41.658 42.059 0.019 0.000 0.901 124 L HN 0.112 nan 8.230 nan 0.000 0.433 125 R N 0.245 120.772 120.500 0.044 0.000 2.127 125 R HA -0.110 4.237 4.340 0.012 0.000 0.238 125 R C 2.273 178.605 176.300 0.053 0.000 1.134 125 R CA 1.194 57.310 56.100 0.027 0.000 0.975 125 R CB -0.568 29.731 30.300 -0.001 0.000 0.865 125 R HN 0.446 nan 8.270 nan 0.000 0.447 126 G N -1.128 107.740 108.800 0.113 0.000 2.598 126 G HA2 0.035 4.002 3.960 0.012 0.000 0.215 126 G HA3 0.035 4.002 3.960 0.012 0.000 0.215 126 G C 0.887 175.920 174.900 0.221 0.000 1.131 126 G CA 0.755 45.947 45.100 0.153 0.000 0.785 126 G HN 0.508 nan 8.290 nan 0.000 0.539 127 G N -1.625 107.289 108.800 0.191 0.000 2.296 127 G HA2 0.207 4.174 3.960 0.012 0.000 0.188 127 G HA3 0.207 4.174 3.960 0.012 0.000 0.188 127 G C 0.534 175.493 174.900 0.099 0.000 1.000 127 G CA 0.258 45.445 45.100 0.145 0.000 0.672 127 G HN 1.121 nan 8.290 nan 0.000 0.483 128 A N 0.015 122.886 122.820 0.084 0.000 2.296 128 A HA 0.808 5.135 4.320 0.012 0.000 0.264 128 A C 1.286 178.791 177.584 -0.131 0.000 1.097 128 A CA 0.610 52.569 52.037 -0.129 0.000 0.811 128 A CB 0.404 19.188 19.000 -0.359 0.000 1.072 128 A HN 0.318 nan 8.150 nan 0.000 0.495 129 R N -0.776 119.585 120.500 -0.233 0.000 2.257 129 R HA 0.182 4.530 4.340 0.012 0.000 0.195 129 R C -0.478 175.699 176.300 -0.206 0.000 0.921 129 R CA 0.366 56.330 56.100 -0.227 0.000 1.069 129 R CB 0.264 30.394 30.300 -0.283 0.000 1.115 129 R HN 0.478 nan 8.270 nan 0.000 0.571 130 K N 0.987 121.198 120.400 -0.316 0.000 2.502 130 K HA 0.434 4.762 4.320 0.012 0.000 0.257 130 K C -1.217 175.296 176.600 -0.145 0.000 0.938 130 K CA -0.705 55.473 56.287 -0.182 0.000 0.819 130 K CB 3.131 35.468 32.500 -0.273 0.000 1.333 130 K HN -0.223 nan 8.250 nan 0.000 0.434 131 V N 1.592 121.491 119.914 -0.026 0.000 2.588 131 V HA 0.435 4.562 4.120 0.012 0.000 0.304 131 V C -0.571 175.524 176.094 0.001 0.000 1.042 131 V CA -1.007 61.269 62.300 -0.040 0.000 0.877 131 V CB 2.179 34.023 31.823 0.035 0.000 0.996 131 V HN 0.430 nan 8.190 nan 0.000 0.425 132 V N 6.085 125.983 119.914 -0.028 0.000 2.357 132 V HA 0.485 4.612 4.120 0.012 0.000 0.284 132 V C -0.150 175.952 176.094 0.012 0.000 1.018 132 V CA -0.362 61.928 62.300 -0.016 0.000 0.841 132 V CB 1.638 33.430 31.823 -0.051 0.000 0.991 132 V HN 0.693 nan 8.190 nan 0.000 0.437 133 I N 4.449 125.047 120.570 0.047 0.000 2.325 133 I HA 0.210 4.388 4.170 0.012 0.000 0.291 133 I C 0.965 177.148 176.117 0.109 0.000 1.019 133 I CA 0.070 61.424 61.300 0.090 0.000 1.302 133 I CB 1.754 39.820 38.000 0.110 0.000 1.401 133 I HN 0.698 nan 8.210 nan 0.000 0.485 134 S N 5.365 121.149 115.700 0.141 0.000 3.324 134 S HA 0.709 5.187 4.470 0.012 0.000 0.229 134 S C 0.025 174.777 174.600 0.254 0.000 1.417 134 S CA -0.340 58.012 58.200 0.255 0.000 1.211 134 S CB -0.220 63.131 63.200 0.251 0.000 1.157 134 S HN 0.770 nan 8.310 nan 0.000 0.491 135 A N 0.921 123.852 122.820 0.184 0.000 2.522 135 A HA 0.709 5.036 4.320 0.012 0.000 0.291 135 A C -3.359 174.274 177.584 0.083 0.000 1.039 135 A CA -1.451 50.633 52.037 0.078 0.000 0.643 135 A CB -0.158 18.865 19.000 0.038 0.000 1.310 135 A HN 0.313 nan 8.150 nan 0.000 0.436 136 P HA 0.373 nan 4.420 nan 0.000 0.265 136 P C -0.164 177.163 177.300 0.045 0.000 1.187 136 P CA 0.896 64.019 63.100 0.039 0.000 0.766 136 P CB 0.736 32.446 31.700 0.016 0.000 0.820 137 A N 2.493 125.340 122.820 0.046 0.000 2.347 137 A HA 0.842 5.170 4.320 0.012 0.000 0.301 137 A C -0.235 177.375 177.584 0.043 0.000 1.163 137 A CA -0.209 51.860 52.037 0.054 0.000 0.860 137 A CB 1.094 20.133 19.000 0.064 0.000 1.367 137 A HN 0.533 nan 8.150 nan 0.000 0.461 138 S N -2.273 113.456 115.700 0.049 0.000 2.697 138 S HA 0.696 5.173 4.470 0.012 0.000 0.289 138 S C 0.421 175.050 174.600 0.049 0.000 1.149 138 S CA 0.163 58.388 58.200 0.042 0.000 0.850 138 S CB 1.084 64.306 63.200 0.037 0.000 1.151 138 S HN 2.684 nan 8.310 nan 0.000 0.491 139 G N -0.444 108.381 108.800 0.043 0.000 2.137 139 G HA2 0.293 4.261 3.960 0.012 0.000 0.237 139 G HA3 0.293 4.261 3.960 0.012 0.000 0.237 139 G C 1.247 176.175 174.900 0.047 0.000 1.002 139 G CA 0.564 45.691 45.100 0.045 0.000 0.702 139 G HN 2.506 nan 8.290 nan 0.000 0.515 140 G N -1.719 107.106 108.800 0.041 0.000 2.149 140 G HA2 0.235 4.203 3.960 0.012 0.000 0.235 140 G HA3 0.235 4.203 3.960 0.012 0.000 0.235 140 G C 0.668 175.596 174.900 0.047 0.000 1.018 140 G CA 1.011 46.136 45.100 0.042 0.000 0.728 140 G HN 2.300 nan 8.290 nan 0.000 0.508 141 A N -0.248 122.599 122.820 0.044 0.000 2.401 141 A HA 0.677 5.004 4.320 0.012 0.000 0.259 141 A C 0.661 178.247 177.584 0.003 0.000 1.103 141 A CA 0.475 52.536 52.037 0.041 0.000 0.789 141 A CB 0.503 19.535 19.000 0.053 0.000 1.035 141 A HN 0.886 nan 8.150 nan 0.000 0.491 142 K N 1.796 122.168 120.400 -0.047 0.000 2.412 142 K HA 0.222 4.550 4.320 0.012 0.000 0.281 142 K C -0.337 176.200 176.600 -0.104 0.000 1.027 142 K CA 0.701 56.893 56.287 -0.158 0.000 0.989 142 K CB 0.139 32.307 32.500 -0.553 0.000 0.935 142 K HN 0.573 nan 8.250 nan 0.000 0.475 143 T N 5.886 120.395 114.554 -0.074 0.000 2.749 143 T HA 0.434 4.791 4.350 0.012 0.000 0.287 143 T C -0.539 174.130 174.700 -0.052 0.000 0.970 143 T CA -0.581 61.495 62.100 -0.041 0.000 0.980 143 T CB 0.218 69.077 68.868 -0.015 0.000 0.924 143 T HN 0.407 nan 8.240 nan 0.000 0.456 144 L N 3.408 124.602 121.223 -0.048 0.000 2.362 144 L HA 0.687 5.035 4.340 0.012 0.000 0.275 144 L C -0.715 176.119 176.870 -0.060 0.000 0.998 144 L CA -1.106 53.704 54.840 -0.050 0.000 0.820 144 L CB 2.072 44.102 42.059 -0.047 0.000 1.270 144 L HN 0.324 nan 8.230 nan 0.000 0.415 145 V N 3.856 123.732 119.914 -0.063 0.000 2.378 145 V HA 0.369 4.496 4.120 0.012 0.000 0.288 145 V C 0.315 176.349 176.094 -0.100 0.000 1.016 145 V CA -0.685 61.566 62.300 -0.082 0.000 0.840 145 V CB 1.697 33.481 31.823 -0.066 0.000 0.994 145 V HN 0.652 nan 8.190 nan 0.000 0.431 146 M N 3.369 122.866 119.600 -0.173 0.000 2.260 146 M HA 0.215 4.703 4.480 0.012 0.000 0.348 146 M C 1.474 177.681 176.300 -0.156 0.000 1.342 146 M CA 1.329 56.453 55.300 -0.292 0.000 1.040 146 M CB -0.555 31.822 32.600 -0.373 0.000 1.810 146 M HN 1.089 nan 8.290 nan 0.000 0.453 147 G N 2.623 111.394 108.800 -0.048 0.000 2.205 147 G HA2 -0.209 3.759 3.960 0.012 0.000 0.261 147 G HA3 -0.209 3.759 3.960 0.012 0.000 0.261 147 G C 0.530 175.373 174.900 -0.096 0.000 0.980 147 G CA 0.384 45.493 45.100 0.015 0.000 0.632 147 G HN 0.548 nan 8.290 nan 0.000 0.533 148 V N 0.489 120.296 119.914 -0.177 0.000 2.950 148 V HA 0.227 4.354 4.120 0.012 0.000 0.231 148 V C 1.521 177.413 176.094 -0.337 0.000 1.205 148 V CA 1.660 63.670 62.300 -0.483 0.000 1.239 148 V CB 0.261 31.886 31.823 -0.331 0.000 1.050 148 V HN 0.651 nan 8.190 nan 0.000 0.498 149 N N 0.204 118.805 118.700 -0.165 0.000 2.232 149 N HA 0.022 4.769 4.740 0.012 0.000 0.240 149 N C 1.043 176.474 175.510 -0.131 0.000 1.307 149 N CA 0.441 53.421 53.050 -0.117 0.000 0.859 149 N CB -0.820 37.633 38.487 -0.057 0.000 1.260 149 N HN 0.734 nan 8.380 nan 0.000 0.501 150 H N -0.830 118.097 119.070 -0.238 0.000 2.489 150 H HA 0.048 4.611 4.556 0.012 0.000 0.293 150 H C 0.699 175.877 175.328 -0.250 0.000 1.066 150 H CA 1.462 57.313 56.048 -0.329 0.000 1.305 150 H CB -0.563 28.847 29.762 -0.587 0.000 1.386 150 H HN 0.377 nan 8.280 nan 0.000 0.551 151 H N 0.381 119.096 119.070 -0.592 0.000 2.563 151 H HA 0.014 4.578 4.556 0.012 0.000 0.272 151 H C 1.147 176.498 175.328 0.039 0.000 1.005 151 H CA 0.751 56.702 56.048 -0.162 0.000 1.171 151 H CB 0.184 29.818 29.762 -0.212 0.000 1.351 151 H HN 0.648 nan 8.280 nan 0.000 0.602 152 E N 0.216 120.489 120.200 0.121 0.000 2.482 152 E HA -0.102 4.256 4.350 0.012 0.000 0.196 152 E C -0.253 176.508 176.600 0.267 0.000 1.047 152 E CA -0.187 56.305 56.400 0.153 0.000 0.869 152 E CB 0.124 29.882 29.700 0.096 0.000 0.836 152 E HN 0.456 nan 8.360 nan 0.000 0.520 153 Y N 2.516 122.936 120.300 0.200 0.000 2.620 153 Y HA 0.008 4.566 4.550 0.012 0.000 0.330 153 Y C -0.221 175.852 175.900 0.289 0.000 1.186 153 Y CA -0.381 57.892 58.100 0.288 0.000 1.467 153 Y CB 0.275 38.902 38.460 0.278 0.000 1.262 153 Y HN -0.186 nan 8.280 nan 0.000 0.550 154 N N 8.409 126.923 118.700 -0.310 0.000 2.524 154 N HA 0.341 5.088 4.740 0.012 0.000 0.261 154 N C -2.404 172.580 175.510 -0.876 0.000 0.998 154 N CA -2.614 50.083 53.050 -0.588 0.000 0.915 154 N CB 1.862 40.033 38.487 -0.527 0.000 1.187 154 N HN 0.312 nan 8.380 nan 0.000 0.507 155 P HA -0.157 nan 4.420 nan 0.000 0.217 155 P C 0.987 178.197 177.300 -0.150 0.000 1.151 155 P CA 1.492 64.352 63.100 -0.401 0.000 0.849 155 P CB 0.255 31.881 31.700 -0.124 0.000 0.787 156 S N -2.438 113.164 115.700 -0.163 0.000 2.528 156 S HA 0.072 4.549 4.470 0.012 0.000 0.219 156 S C 1.661 176.230 174.600 -0.052 0.000 0.985 156 S CA 0.453 58.647 58.200 -0.011 0.000 0.914 156 S CB -0.369 62.809 63.200 -0.036 0.000 0.776 156 S HN 0.040 nan 8.310 nan 0.000 0.526 157 E N 0.613 120.602 120.200 -0.352 0.000 2.290 157 E HA 0.223 4.581 4.350 0.012 0.000 0.199 157 E C -0.327 175.845 176.600 -0.712 0.000 0.912 157 E CA 0.312 56.423 56.400 -0.480 0.000 0.924 157 E CB 0.307 29.650 29.700 -0.595 0.000 0.901 157 E HN 0.716 nan 8.360 nan 0.000 0.487 158 H N -0.286 118.465 119.070 -0.532 0.000 2.741 158 H HA 0.253 4.817 4.556 0.013 0.000 0.282 158 H C -0.043 175.131 175.328 -0.257 0.000 1.122 158 H CA -0.128 55.737 56.048 -0.305 0.000 1.293 158 H CB 0.657 30.411 29.762 -0.014 0.000 1.415 158 H HN 0.232 nan 8.280 nan 0.000 0.472 159 H N 1.138 120.335 119.070 0.212 0.000 2.557 159 H HA 0.170 4.733 4.556 0.012 0.000 0.281 159 H C 0.098 175.493 175.328 0.113 0.000 0.990 159 H CA -0.051 56.080 56.048 0.139 0.000 1.278 159 H CB 0.989 30.790 29.762 0.065 0.000 1.451 159 H HN 0.254 nan 8.280 nan 0.000 0.516 160 V N 3.142 123.164 119.914 0.180 0.000 2.378 160 V HA 0.315 4.442 4.120 0.012 0.000 0.288 160 V C -0.369 175.784 176.094 0.098 0.000 1.016 160 V CA -0.704 61.674 62.300 0.130 0.000 0.840 160 V CB 1.525 33.427 31.823 0.131 0.000 0.994 160 V HN 0.208 nan 8.190 nan 0.000 0.431 161 V N 2.311 122.268 119.914 0.071 0.000 3.074 161 V HA 0.891 5.018 4.120 0.012 0.000 0.314 161 V C -0.325 175.785 176.094 0.026 0.000 1.117 161 V CA -0.632 61.687 62.300 0.032 0.000 1.014 161 V CB 2.301 34.129 31.823 0.008 0.000 1.057 161 V HN 0.704 nan 8.190 nan 0.000 0.438 162 S N 1.038 116.745 115.700 0.013 0.000 2.473 162 S HA 0.451 4.928 4.470 0.012 0.000 0.307 162 S C 0.206 174.814 174.600 0.014 0.000 1.094 162 S CA -0.518 57.701 58.200 0.032 0.000 1.070 162 S CB 1.149 64.373 63.200 0.039 0.000 1.019 162 S HN 0.957 nan 8.310 nan 0.000 0.480 163 N N 3.280 122.002 118.700 0.036 0.000 2.362 163 N HA 0.380 5.127 4.740 0.012 0.000 0.204 163 N C 0.645 176.228 175.510 0.121 0.000 1.166 163 N CA 0.759 53.809 53.050 0.000 0.000 0.831 163 N CB -0.403 38.007 38.487 -0.128 0.000 1.008 163 N HN 0.952 nan 8.380 nan 0.000 0.472 164 A N -0.748 122.150 122.820 0.131 0.000 5.953 164 A HA -0.182 4.146 4.320 0.012 0.000 0.267 164 A C 0.298 178.007 177.584 0.209 0.000 2.116 164 A CA 0.748 52.864 52.037 0.131 0.000 0.711 164 A CB -2.058 16.990 19.000 0.081 0.000 1.100 164 A HN 0.801 nan 8.150 nan 0.000 0.364 165 S N -1.767 114.004 115.700 0.119 0.000 2.689 165 S HA 0.547 5.025 4.470 0.012 0.000 0.306 165 S C 1.360 175.940 174.600 -0.032 0.000 1.104 165 S CA 0.297 58.462 58.200 -0.058 0.000 0.973 165 S CB 1.001 64.166 63.200 -0.058 0.000 1.121 165 S HN 2.456 nan 8.310 nan 0.000 0.523 166 C N 0.073 119.233 119.300 -0.232 0.000 2.413 166 C HA -0.023 4.445 4.460 0.012 0.000 0.276 166 C C 2.457 177.445 174.990 -0.004 0.000 1.248 166 C CA 1.436 60.481 59.018 0.045 0.000 1.742 166 C CB -2.271 25.570 27.740 0.168 0.000 2.017 166 C HN 0.896 nan 8.230 nan 0.000 0.481 167 T N 1.002 115.564 114.554 0.012 0.000 2.821 167 T HA -0.106 4.251 4.350 0.012 0.000 0.267 167 T C 1.851 176.425 174.700 -0.210 0.000 1.046 167 T CA 2.224 64.214 62.100 -0.184 0.000 1.139 167 T CB -0.704 68.195 68.868 0.052 0.000 0.871 167 T HN 0.687 nan 8.240 nan 0.000 0.454 168 T N 2.395 116.898 114.554 -0.084 0.000 2.788 168 T HA -0.080 4.278 4.350 0.012 0.000 0.268 168 T C 1.947 176.604 174.700 -0.071 0.000 1.044 168 T CA 0.821 62.886 62.100 -0.059 0.000 1.139 168 T CB -0.300 68.561 68.868 -0.012 0.000 0.867 168 T HN 0.405 nan 8.240 nan 0.000 0.454 169 N N 0.159 118.831 118.700 -0.046 0.000 2.396 169 N HA -0.054 4.693 4.740 0.012 0.000 0.180 169 N C 2.071 177.512 175.510 -0.115 0.000 1.028 169 N CA 0.625 53.657 53.050 -0.031 0.000 0.893 169 N CB -0.167 38.369 38.487 0.082 0.000 0.967 169 N HN 0.389 nan 8.380 nan 0.000 0.440 170 C N 0.566 119.695 119.300 -0.285 0.000 2.522 170 C HA 0.159 4.626 4.460 0.012 0.000 0.280 170 C C 2.658 177.526 174.990 -0.204 0.000 1.303 170 C CA -0.106 58.714 59.018 -0.329 0.000 1.709 170 C CB -1.120 26.129 27.740 -0.819 0.000 2.071 170 C HN 0.357 nan 8.230 nan 0.000 0.492 171 L N 1.226 122.326 121.223 -0.205 0.000 1.994 171 L HA -0.035 4.312 4.340 0.012 0.000 0.208 171 L C 2.932 179.746 176.870 -0.094 0.000 1.071 171 L CA 1.929 56.690 54.840 -0.133 0.000 0.745 171 L CB -0.744 41.249 42.059 -0.109 0.000 0.892 171 L HN 0.453 nan 8.230 nan 0.000 0.431 172 A N 0.515 123.291 122.820 -0.075 0.000 1.892 172 A HA -0.183 4.144 4.320 0.012 0.000 0.218 172 A C -0.242 177.337 177.584 -0.009 0.000 1.188 172 A CA 2.093 54.105 52.037 -0.041 0.000 0.631 172 A CB -2.021 16.955 19.000 -0.040 0.000 0.822 172 A HN 0.399 nan 8.150 nan 0.000 0.447 173 P HA -0.139 nan 4.420 nan 0.000 0.216 173 P C 1.394 178.701 177.300 0.011 0.000 1.150 173 P CA 0.860 63.973 63.100 0.023 0.000 0.837 173 P CB -0.144 31.555 31.700 -0.003 0.000 0.786 174 I N -0.924 119.611 120.570 -0.058 0.000 2.142 174 I HA -0.154 4.023 4.170 0.012 0.000 0.240 174 I C 2.314 178.335 176.117 -0.160 0.000 1.078 174 I CA 1.507 62.729 61.300 -0.131 0.000 1.343 174 I CB -1.513 36.394 38.000 -0.155 0.000 1.046 174 I HN -0.128 nan 8.210 nan 0.000 0.405 175 V N 0.667 120.502 119.914 -0.133 0.000 2.343 175 V HA -0.299 3.828 4.120 0.012 0.000 0.247 175 V C 2.605 178.666 176.094 -0.054 0.000 1.051 175 V CA 1.932 64.146 62.300 -0.144 0.000 1.036 175 V CB -1.145 30.615 31.823 -0.106 0.000 0.654 175 V HN 0.493 nan 8.190 nan 0.000 0.451 176 H N 0.201 119.233 119.070 -0.062 0.000 2.319 176 H HA -0.161 4.403 4.556 0.012 0.000 0.299 176 H C 2.275 177.624 175.328 0.035 0.000 1.092 176 H CA 2.367 58.412 56.048 -0.004 0.000 1.302 176 H CB 0.141 29.919 29.762 0.026 0.000 1.373 176 H HN 0.293 nan 8.280 nan 0.000 0.497 177 V N 1.587 121.491 119.914 -0.017 0.000 2.233 177 V HA -0.298 3.829 4.120 0.012 0.000 0.247 177 V C 3.085 179.169 176.094 -0.017 0.000 1.050 177 V CA 1.837 64.142 62.300 0.007 0.000 1.010 177 V CB -0.856 30.949 31.823 -0.031 0.000 0.637 177 V HN 0.335 nan 8.190 nan 0.000 0.444 178 L N -0.270 120.889 121.223 -0.107 0.000 2.021 178 L HA -0.224 4.124 4.340 0.012 0.000 0.215 178 L C 2.477 179.389 176.870 0.071 0.000 1.074 178 L CA 1.553 56.362 54.840 -0.051 0.000 0.760 178 L CB -0.816 41.067 42.059 -0.293 0.000 0.889 178 L HN 0.216 nan 8.230 nan 0.000 0.433 179 V N -0.226 119.664 119.914 -0.041 0.000 2.323 179 V HA -0.263 3.864 4.120 0.012 0.000 0.244 179 V C 2.537 178.582 176.094 -0.081 0.000 1.041 179 V CA 1.968 64.243 62.300 -0.042 0.000 1.025 179 V CB -0.470 31.319 31.823 -0.057 0.000 0.656 179 V HN 0.427 nan 8.190 nan 0.000 0.451 180 K N 0.349 120.634 120.400 -0.191 0.000 2.032 180 K HA -0.206 4.121 4.320 0.012 0.000 0.209 180 K C 1.931 178.459 176.600 -0.119 0.000 1.048 180 K CA 1.742 57.886 56.287 -0.239 0.000 0.927 180 K CB -0.148 32.081 32.500 -0.451 0.000 0.712 180 K HN 0.390 nan 8.250 nan 0.000 0.441 181 E N -0.671 119.529 120.200 -0.000 0.000 2.478 181 E HA -0.027 4.330 4.350 0.012 0.000 0.198 181 E C 1.050 177.568 176.600 -0.137 0.000 1.046 181 E CA 0.941 57.348 56.400 0.012 0.000 0.870 181 E CB 0.287 30.139 29.700 0.253 0.000 0.818 181 E HN 0.662 nan 8.360 nan 0.000 0.527 182 G N 0.730 109.477 108.800 -0.089 0.000 2.157 182 G HA2 -0.313 3.654 3.960 0.012 0.000 0.248 182 G HA3 -0.313 3.654 3.960 0.012 0.000 0.248 182 G C 0.708 175.511 174.900 -0.161 0.000 0.979 182 G CA 0.334 45.355 45.100 -0.132 0.000 0.650 182 G HN 0.282 nan 8.290 nan 0.000 0.529 183 F N 1.143 121.089 119.950 -0.006 0.000 2.113 183 F HA 0.329 4.863 4.527 0.013 0.000 0.297 183 F C 2.223 178.066 175.800 0.073 0.000 1.103 183 F CA 2.190 60.214 58.000 0.040 0.000 1.248 183 F CB -0.520 38.506 39.000 0.045 0.000 0.999 183 F HN 1.048 nan 8.300 nan 0.000 0.475 184 G N -0.030 108.906 108.800 0.227 0.000 2.846 184 G HA2 -0.104 3.863 3.960 0.012 0.000 0.660 184 G HA3 -0.104 3.863 3.960 0.012 0.000 0.660 184 G C -1.215 173.798 174.900 0.187 0.000 1.464 184 G CA -0.602 44.581 45.100 0.138 0.000 0.891 184 G HN 0.232 nan 8.290 nan 0.000 0.552 185 V N 1.754 121.737 119.914 0.116 0.000 2.380 185 V HA 0.390 4.518 4.120 0.012 0.000 0.286 185 V C 1.152 177.321 176.094 0.126 0.000 1.015 185 V CA 0.505 62.886 62.300 0.134 0.000 0.834 185 V CB 1.107 32.924 31.823 -0.010 0.000 1.009 185 V HN 1.006 nan 8.190 nan 0.000 0.428 186 Q N 3.233 123.132 119.800 0.165 0.000 2.008 186 Q HA 0.021 4.368 4.340 0.012 0.000 0.196 186 Q C 0.838 176.896 176.000 0.097 0.000 0.973 186 Q CA 1.632 57.502 55.803 0.112 0.000 0.826 186 Q CB 0.494 29.300 28.738 0.112 0.000 0.894 186 Q HN 0.848 nan 8.270 nan 0.000 0.439 187 T N -2.991 111.635 114.554 0.119 0.000 2.900 187 T HA 0.767 5.124 4.350 0.012 0.000 0.303 187 T C -0.477 174.296 174.700 0.121 0.000 1.142 187 T CA -0.409 61.747 62.100 0.094 0.000 1.007 187 T CB 2.038 70.952 68.868 0.078 0.000 1.156 187 T HN 0.263 nan 8.240 nan 0.000 0.490 188 G N 0.860 109.711 108.800 0.085 0.000 2.742 188 G HA2 0.625 4.592 3.960 0.012 0.000 0.296 188 G HA3 0.625 4.592 3.960 0.012 0.000 0.296 188 G C -2.004 172.924 174.900 0.046 0.000 1.436 188 G CA -0.937 44.218 45.100 0.092 0.000 0.928 188 G HN 0.896 nan 8.290 nan 0.000 0.520 189 L N 1.912 123.156 121.223 0.034 0.000 2.436 189 L HA 0.620 4.967 4.340 0.012 0.000 0.268 189 L C -0.114 176.770 176.870 0.024 0.000 0.974 189 L CA -0.703 54.152 54.840 0.026 0.000 0.826 189 L CB 2.483 44.561 42.059 0.032 0.000 1.291 189 L HN 0.563 nan 8.230 nan 0.000 0.406 190 M N 2.169 121.780 119.600 0.018 0.000 2.404 190 M HA 0.553 5.041 4.480 0.012 0.000 0.338 190 M C -1.146 175.176 176.300 0.037 0.000 1.150 190 M CA 0.000 55.312 55.300 0.019 0.000 1.016 190 M CB 1.977 34.577 32.600 0.001 0.000 1.672 190 M HN 0.533 nan 8.290 nan 0.000 0.448 191 T N 2.399 116.987 114.554 0.057 0.000 2.824 191 T HA 0.403 4.761 4.350 0.012 0.000 0.282 191 T C -0.790 173.971 174.700 0.101 0.000 0.993 191 T CA -0.380 61.782 62.100 0.103 0.000 0.967 191 T CB 1.537 70.513 68.868 0.180 0.000 0.960 191 T HN 0.732 nan 8.240 nan 0.000 0.441 192 T N 3.609 118.243 114.554 0.134 0.000 2.779 192 T HA 0.607 4.965 4.350 0.012 0.000 0.280 192 T C -0.326 174.493 174.700 0.198 0.000 0.987 192 T CA -0.746 61.455 62.100 0.167 0.000 0.966 192 T CB 0.049 69.070 68.868 0.256 0.000 0.933 192 T HN 0.469 nan 8.240 nan 0.000 0.442 193 I N 6.295 126.938 120.570 0.121 0.000 2.287 193 I HA 0.283 4.461 4.170 0.012 0.000 0.290 193 I C 0.321 176.488 176.117 0.084 0.000 1.069 193 I CA -0.681 60.687 61.300 0.113 0.000 1.237 193 I CB 0.260 38.263 38.000 0.006 0.000 1.418 193 I HN 0.540 nan 8.210 nan 0.000 0.481 194 H N 5.032 124.124 119.070 0.036 0.000 2.495 194 H HA 0.364 4.928 4.556 0.012 0.000 0.348 194 H C -0.342 174.961 175.328 -0.041 0.000 1.113 194 H CA -0.425 55.612 56.048 -0.019 0.000 1.195 194 H CB 2.017 31.799 29.762 0.032 0.000 1.521 194 H HN 0.438 nan 8.280 nan 0.000 0.509 195 S N 3.800 119.424 115.700 -0.127 0.000 2.558 195 S HA -0.048 4.429 4.470 0.012 0.000 0.291 195 S C -0.214 174.442 174.600 0.095 0.000 1.306 195 S CA -0.117 57.986 58.200 -0.162 0.000 1.056 195 S CB -0.254 62.779 63.200 -0.279 0.000 0.836 195 S HN 0.426 nan 8.310 nan 0.000 0.504 196 Y N 1.171 121.560 120.300 0.149 0.000 2.394 196 Y HA 0.502 5.059 4.550 0.012 0.000 0.351 196 Y C 0.856 176.836 175.900 0.134 0.000 1.272 196 Y CA -0.884 57.296 58.100 0.133 0.000 1.508 196 Y CB -0.616 37.894 38.460 0.083 0.000 1.369 196 Y HN 0.615 nan 8.280 nan 0.000 0.639 197 T N -3.178 111.593 114.554 0.361 0.000 2.831 197 T HA 0.680 5.038 4.350 0.012 0.000 0.287 197 T C 0.799 175.597 174.700 0.163 0.000 1.070 197 T CA -0.599 61.645 62.100 0.240 0.000 1.010 197 T CB 1.288 70.250 68.868 0.157 0.000 1.264 197 T HN 0.958 nan 8.240 nan 0.000 0.532 198 A N 0.552 123.444 122.820 0.119 0.000 2.070 198 A HA 0.030 4.358 4.320 0.012 0.000 0.220 198 A C 2.326 179.942 177.584 0.052 0.000 1.159 198 A CA 2.205 54.290 52.037 0.080 0.000 0.656 198 A CB -1.682 17.362 19.000 0.073 0.000 0.800 198 A HN 1.165 nan 8.150 nan 0.000 0.453 199 T N -2.312 112.271 114.554 0.048 0.000 2.995 199 T HA -0.016 4.342 4.350 0.012 0.000 0.269 199 T C 1.064 175.778 174.700 0.024 0.000 1.091 199 T CA 0.661 62.779 62.100 0.029 0.000 1.128 199 T CB -0.252 68.627 68.868 0.018 0.000 0.891 199 T HN 0.593 nan 8.240 nan 0.000 0.492 200 Q N 0.734 120.553 119.800 0.031 0.000 2.414 200 Q HA 0.368 4.716 4.340 0.012 0.000 0.206 200 Q C -0.368 175.620 176.000 -0.019 0.000 1.058 200 Q CA -0.384 55.427 55.803 0.014 0.000 1.025 200 Q CB 0.504 29.262 28.738 0.033 0.000 1.196 200 Q HN 0.140 nan 8.270 nan 0.000 0.586 201 K N 0.507 120.885 120.400 -0.038 0.000 2.316 201 K HA 0.193 4.520 4.320 0.012 0.000 0.251 201 K C 0.763 177.312 176.600 -0.086 0.000 0.934 201 K CA -0.231 56.027 56.287 -0.049 0.000 0.802 201 K CB 1.664 34.148 32.500 -0.027 0.000 1.171 201 K HN 0.793 nan 8.250 nan 0.000 0.426 202 T N -1.970 112.533 114.554 -0.085 0.000 2.708 202 T HA -0.074 4.284 4.350 0.012 0.000 0.266 202 T C 1.256 175.917 174.700 -0.066 0.000 1.037 202 T CA 1.192 63.234 62.100 -0.096 0.000 1.146 202 T CB -0.384 68.443 68.868 -0.068 0.000 0.865 202 T HN 0.410 nan 8.240 nan 0.000 0.435 203 V N -1.395 118.492 119.914 -0.044 0.000 3.046 203 V HA 0.563 4.690 4.120 0.012 0.000 0.316 203 V C -1.155 174.923 176.094 -0.027 0.000 1.104 203 V CA -1.602 60.680 62.300 -0.031 0.000 1.006 203 V CB 1.530 33.338 31.823 -0.025 0.000 1.058 203 V HN 0.062 nan 8.190 nan 0.000 0.440 204 D N 1.948 122.335 120.400 -0.022 0.000 2.520 204 D HA 0.437 5.085 4.640 0.012 0.000 0.243 204 D C 0.459 176.740 176.300 -0.030 0.000 1.160 204 D CA 1.504 55.491 54.000 -0.023 0.000 0.877 204 D CB 0.925 41.712 40.800 -0.023 0.000 1.150 204 D HN 1.055 nan 8.370 nan 0.000 0.494 205 G N 0.658 109.440 108.800 -0.031 0.000 3.247 205 G HA2 0.534 4.501 3.960 0.012 0.000 0.226 205 G HA3 0.534 4.501 3.960 0.012 0.000 0.226 205 G C -0.916 173.959 174.900 -0.042 0.000 1.220 205 G CA -0.492 44.588 45.100 -0.033 0.000 0.875 205 G HN 0.318 nan 8.290 nan 0.000 0.606 206 V N 0.548 120.441 119.914 -0.035 0.000 2.427 206 V HA 0.662 4.789 4.120 0.012 0.000 0.286 206 V C 0.079 176.164 176.094 -0.015 0.000 1.034 206 V CA -0.375 61.901 62.300 -0.040 0.000 0.893 206 V CB 1.144 32.947 31.823 -0.033 0.000 0.982 206 V HN 0.646 nan 8.190 nan 0.000 0.452 207 S N 2.853 118.546 115.700 -0.012 0.000 2.689 207 S HA 0.156 4.633 4.470 0.012 0.000 0.151 207 S C 0.248 174.907 174.600 0.099 0.000 1.155 207 S CA -0.203 58.022 58.200 0.040 0.000 1.144 207 S CB 1.257 64.487 63.200 0.049 0.000 1.526 207 S HN 0.548 nan 8.310 nan 0.000 0.419 208 V N 3.974 123.944 119.914 0.093 0.000 2.970 208 V HA 0.114 4.241 4.120 0.012 0.000 0.260 208 V C 1.598 177.860 176.094 0.279 0.000 1.100 208 V CA 1.548 63.963 62.300 0.192 0.000 1.122 208 V CB -0.140 31.748 31.823 0.108 0.000 0.721 208 V HN 0.663 nan 8.190 nan 0.000 0.483 209 K N 0.136 120.637 120.400 0.168 0.000 2.410 209 K HA 0.159 4.487 4.320 0.012 0.000 0.200 209 K C -0.196 176.457 176.600 0.088 0.000 1.023 209 K CA 0.249 56.600 56.287 0.107 0.000 1.149 209 K CB 0.296 32.830 32.500 0.056 0.000 0.859 209 K HN 0.330 nan 8.250 nan 0.000 0.514 210 D N -0.806 119.689 120.400 0.157 0.000 2.684 210 D HA 0.013 4.660 4.640 0.012 0.000 0.233 210 D C 0.113 176.562 176.300 0.248 0.000 1.374 210 D CA -0.414 53.658 54.000 0.120 0.000 0.906 210 D CB -0.225 40.611 40.800 0.060 0.000 1.526 210 D HN -0.161 nan 8.370 nan 0.000 0.518 211 W N 2.398 123.692 121.300 -0.009 0.000 2.317 211 W HA -0.079 4.584 4.660 0.006 0.000 0.318 211 W C 2.157 178.675 176.519 -0.002 0.000 1.227 211 W CA 0.878 58.220 57.345 -0.005 0.000 1.269 211 W CB -0.666 28.793 29.460 -0.003 0.000 1.155 211 W HN 0.407 nan 8.180 nan 0.000 0.484 212 R N -0.701 119.939 120.500 0.233 0.000 2.091 212 R HA -0.109 4.239 4.340 0.012 0.000 0.238 212 R C 2.434 178.792 176.300 0.097 0.000 1.136 212 R CA 1.520 57.701 56.100 0.135 0.000 0.959 212 R CB -1.331 29.022 30.300 0.087 0.000 0.856 212 R HN 0.268 nan 8.270 nan 0.000 0.437 213 G N 0.139 108.991 108.800 0.086 0.000 2.498 213 G HA2 -0.175 3.792 3.960 0.012 0.000 0.219 213 G HA3 -0.175 3.792 3.960 0.012 0.000 0.219 213 G C 1.272 176.202 174.900 0.051 0.000 1.119 213 G CA 0.721 45.856 45.100 0.059 0.000 0.766 213 G HN 0.465 nan 8.290 nan 0.000 0.552 214 G N -0.187 108.647 108.800 0.056 0.000 2.920 214 G HA2 0.099 4.066 3.960 0.012 0.000 0.208 214 G HA3 0.099 4.066 3.960 0.012 0.000 0.208 214 G C 0.974 175.881 174.900 0.012 0.000 1.159 214 G CA -0.476 44.638 45.100 0.024 0.000 0.784 214 G HN 0.187 nan 8.290 nan 0.000 0.535 215 R N 0.263 120.779 120.500 0.027 0.000 2.637 215 R HA 0.449 4.796 4.340 0.012 0.000 0.269 215 R C 0.365 176.672 176.300 0.012 0.000 1.089 215 R CA -0.300 55.812 56.100 0.019 0.000 1.177 215 R CB 0.320 30.642 30.300 0.037 0.000 1.091 215 R HN 0.070 nan 8.270 nan 0.000 0.540 216 A N 1.068 123.891 122.820 0.005 0.000 2.545 216 A HA 0.231 4.559 4.320 0.012 0.000 0.253 216 A C 1.232 178.817 177.584 0.002 0.000 1.074 216 A CA 0.694 52.725 52.037 -0.009 0.000 0.760 216 A CB 0.023 19.018 19.000 -0.008 0.000 1.005 216 A HN 0.839 nan 8.150 nan 0.000 0.506 217 A N 3.144 125.942 122.820 -0.038 0.000 1.898 217 A HA 0.269 4.596 4.320 0.012 0.000 0.214 217 A C 2.069 179.676 177.584 0.038 0.000 1.183 217 A CA 1.611 53.637 52.037 -0.019 0.000 0.622 217 A CB -0.468 18.428 19.000 -0.173 0.000 0.824 217 A HN 1.675 nan 8.150 nan 0.000 0.444 218 A N -0.284 122.506 122.820 -0.050 0.000 2.278 218 A HA 0.360 4.687 4.320 0.012 0.000 0.212 218 A C 1.395 179.038 177.584 0.098 0.000 1.213 218 A CA 1.017 53.114 52.037 0.100 0.000 0.840 218 A CB -0.482 18.556 19.000 0.063 0.000 0.866 218 A HN 1.024 nan 8.150 nan 0.000 0.489 219 V N -3.903 116.051 119.914 0.065 0.000 3.380 219 V HA 0.344 4.471 4.120 0.012 0.000 0.307 219 V C -0.182 175.951 176.094 0.065 0.000 1.434 219 V CA -0.612 61.724 62.300 0.059 0.000 1.075 219 V CB -0.640 31.205 31.823 0.038 0.000 0.954 219 V HN 0.325 nan 8.190 nan 0.000 0.444 220 N N 0.524 119.273 118.700 0.082 0.000 2.312 220 N HA 0.631 5.378 4.740 0.012 0.000 0.296 220 N C -1.186 174.389 175.510 0.109 0.000 1.193 220 N CA -0.509 52.592 53.050 0.084 0.000 0.773 220 N CB 2.932 41.467 38.487 0.079 0.000 1.435 220 N HN 0.147 nan 8.380 nan 0.000 0.484 221 I N 1.944 122.578 120.570 0.107 0.000 2.325 221 I HA 0.319 4.496 4.170 0.012 0.000 0.291 221 I C -0.033 176.195 176.117 0.184 0.000 1.019 221 I CA -0.126 61.258 61.300 0.141 0.000 1.302 221 I CB 0.554 38.612 38.000 0.097 0.000 1.401 221 I HN 0.229 nan 8.210 nan 0.000 0.485 222 I N 8.844 129.537 120.570 0.204 0.000 2.411 222 I HA 0.339 4.517 4.170 0.012 0.000 0.284 222 I C -2.430 173.766 176.117 0.132 0.000 1.012 222 I CA -2.083 59.312 61.300 0.158 0.000 1.119 222 I CB 1.573 39.643 38.000 0.116 0.000 1.261 222 I HN 0.233 nan 8.210 nan 0.000 0.448 223 P HA 0.191 nan 4.420 nan 0.000 0.275 223 P C -0.641 176.574 177.300 -0.141 0.000 1.228 223 P CA -0.238 62.751 63.100 -0.184 0.000 0.786 223 P CB 1.157 32.737 31.700 -0.200 0.000 0.927 224 S N 0.570 116.144 115.700 -0.209 0.000 2.537 224 S HA 0.550 5.027 4.470 0.012 0.000 0.270 224 S C -0.704 173.805 174.600 -0.153 0.000 1.142 224 S CA -0.570 57.548 58.200 -0.137 0.000 0.870 224 S CB 0.586 63.731 63.200 -0.091 0.000 1.112 224 S HN 0.501 nan 8.310 nan 0.000 0.466 225 T N 0.962 115.449 114.554 -0.111 0.000 2.860 225 T HA 0.612 4.970 4.350 0.012 0.000 0.299 225 T C 0.179 174.831 174.700 -0.080 0.000 1.045 225 T CA -0.341 61.702 62.100 -0.096 0.000 1.071 225 T CB 1.228 70.050 68.868 -0.076 0.000 0.985 225 T HN 0.764 nan 8.240 nan 0.000 0.537 226 T N -0.569 113.946 114.554 -0.065 0.000 2.982 226 T HA 0.577 4.934 4.350 0.012 0.000 0.321 226 T C 0.880 175.558 174.700 -0.037 0.000 1.229 226 T CA -0.153 61.916 62.100 -0.052 0.000 1.044 226 T CB 1.214 70.052 68.868 -0.049 0.000 1.184 226 T HN 0.903 nan 8.240 nan 0.000 0.477 227 G N 1.276 110.058 108.800 -0.031 0.000 3.141 227 G HA2 0.413 4.380 3.960 0.012 0.000 0.218 227 G HA3 0.413 4.380 3.960 0.012 0.000 0.218 227 G C 1.433 176.321 174.900 -0.019 0.000 1.170 227 G CA 0.638 45.724 45.100 -0.022 0.000 0.769 227 G HN 0.963 nan 8.290 nan 0.000 0.546 228 A N 1.346 124.154 122.820 -0.020 0.000 1.877 228 A HA 0.210 4.537 4.320 0.012 0.000 0.216 228 A C 2.761 180.331 177.584 -0.023 0.000 1.186 228 A CA 2.192 54.217 52.037 -0.020 0.000 0.620 228 A CB -0.710 18.278 19.000 -0.019 0.000 0.822 228 A HN 0.660 nan 8.150 nan 0.000 0.443 229 A N -0.281 122.526 122.820 -0.022 0.000 1.898 229 A HA -0.134 4.193 4.320 0.012 0.000 0.216 229 A C 2.108 179.682 177.584 -0.017 0.000 1.181 229 A CA 2.103 54.126 52.037 -0.022 0.000 0.620 229 A CB -0.454 18.535 19.000 -0.018 0.000 0.819 229 A HN 0.563 nan 8.150 nan 0.000 0.442 230 K N 0.003 120.395 120.400 -0.013 0.000 2.057 230 K HA -0.066 4.262 4.320 0.012 0.000 0.207 230 K C 1.968 178.563 176.600 -0.008 0.000 1.049 230 K CA 1.422 57.703 56.287 -0.009 0.000 0.931 230 K CB -0.391 32.103 32.500 -0.009 0.000 0.714 230 K HN 0.325 nan 8.250 nan 0.000 0.440 231 A N 0.416 123.231 122.820 -0.010 0.000 2.076 231 A HA -0.099 4.228 4.320 0.012 0.000 0.220 231 A C 2.151 179.730 177.584 -0.008 0.000 1.160 231 A CA 1.514 53.547 52.037 -0.007 0.000 0.653 231 A CB -0.562 18.435 19.000 -0.005 0.000 0.801 231 A HN 0.191 nan 8.150 nan 0.000 0.455 232 V N -0.235 119.671 119.914 -0.013 0.000 2.594 232 V HA -0.184 3.943 4.120 0.012 0.000 0.253 232 V C 2.655 178.746 176.094 -0.006 0.000 1.069 232 V CA 1.765 64.056 62.300 -0.014 0.000 1.082 232 V CB -1.080 30.728 31.823 -0.024 0.000 0.680 232 V HN 0.636 nan 8.190 nan 0.000 0.469 233 G N 0.090 108.888 108.800 -0.004 0.000 2.509 233 G HA2 -0.235 3.733 3.960 0.012 0.000 0.218 233 G HA3 -0.235 3.733 3.960 0.012 0.000 0.218 233 G C 1.455 176.358 174.900 0.004 0.000 1.124 233 G CA 0.962 46.063 45.100 0.002 0.000 0.776 233 G HN 0.633 nan 8.290 nan 0.000 0.547 234 M N -1.162 118.439 119.600 0.002 0.000 2.492 234 M HA 0.373 4.861 4.480 0.012 0.000 0.255 234 M C 1.353 177.653 176.300 -0.000 0.000 1.139 234 M CA 0.722 56.024 55.300 0.002 0.000 1.096 234 M CB 0.496 33.097 32.600 0.001 0.000 1.360 234 M HN -0.068 nan 8.290 nan 0.000 0.480 235 V N 0.881 120.794 119.914 -0.002 0.000 3.523 235 V HA 0.292 4.420 4.120 0.012 0.000 0.255 235 V C 0.793 176.891 176.094 0.007 0.000 1.226 235 V CA 0.610 62.906 62.300 -0.007 0.000 1.092 235 V CB 0.807 32.619 31.823 -0.019 0.000 0.817 235 V HN 0.437 nan 8.190 nan 0.000 0.458 236 I N 0.728 121.309 120.570 0.018 0.000 2.871 236 I HA 0.239 4.417 4.170 0.012 0.000 0.284 236 I C -1.906 174.226 176.117 0.025 0.000 1.390 236 I CA -1.338 59.985 61.300 0.038 0.000 0.958 236 I CB 1.642 39.675 38.000 0.057 0.000 1.618 236 I HN 0.063 nan 8.210 nan 0.000 0.595 237 P HA -0.282 nan 4.420 nan 0.000 0.222 237 P C 1.625 178.934 177.300 0.016 0.000 1.155 237 P CA 1.794 64.904 63.100 0.017 0.000 0.890 237 P CB 0.130 31.841 31.700 0.018 0.000 0.790 238 S N -2.357 113.353 115.700 0.017 0.000 2.547 238 S HA -0.091 4.387 4.470 0.012 0.000 0.235 238 S C 1.524 176.133 174.600 0.014 0.000 0.980 238 S CA 1.432 59.641 58.200 0.015 0.000 0.941 238 S CB -1.528 61.680 63.200 0.013 0.000 0.763 238 S HN 0.325 nan 8.310 nan 0.000 0.532 239 T N -2.124 112.437 114.554 0.012 0.000 3.069 239 T HA 0.240 4.598 4.350 0.012 0.000 0.252 239 T C 0.398 175.104 174.700 0.010 0.000 1.053 239 T CA -0.457 61.648 62.100 0.009 0.000 0.964 239 T CB -0.376 68.492 68.868 -0.000 0.000 1.005 239 T HN 0.352 nan 8.240 nan 0.000 0.532 240 Q N 0.916 120.722 119.800 0.010 0.000 2.283 240 Q HA 0.349 4.696 4.340 0.012 0.000 0.301 240 Q C 1.455 177.462 176.000 0.011 0.000 1.063 240 Q CA 1.245 57.054 55.803 0.009 0.000 0.952 240 Q CB -0.022 28.722 28.738 0.010 0.000 1.166 240 Q HN 0.676 nan 8.270 nan 0.000 0.381 241 G N 2.955 111.760 108.800 0.009 0.000 2.196 241 G HA2 -0.359 3.609 3.960 0.012 0.000 0.268 241 G HA3 -0.359 3.609 3.960 0.012 0.000 0.268 241 G C 0.645 175.554 174.900 0.015 0.000 0.975 241 G CA 0.834 45.940 45.100 0.011 0.000 0.648 241 G HN 0.662 nan 8.290 nan 0.000 0.538 242 K N -0.844 119.567 120.400 0.017 0.000 2.361 242 K HA 0.392 4.720 4.320 0.012 0.000 0.194 242 K C 0.516 177.131 176.600 0.025 0.000 1.032 242 K CA 0.243 56.546 56.287 0.025 0.000 1.048 242 K CB 0.565 33.083 32.500 0.030 0.000 0.842 242 K HN 0.284 nan 8.250 nan 0.000 0.526 243 L N 0.556 121.788 121.223 0.014 0.000 2.408 243 L HA 0.419 4.766 4.340 0.012 0.000 0.268 243 L C -0.266 176.606 176.870 0.004 0.000 0.986 243 L CA -0.281 54.565 54.840 0.010 0.000 0.820 243 L CB 1.942 43.999 42.059 -0.003 0.000 1.303 243 L HN -0.108 nan 8.230 nan 0.000 0.411 244 T N 0.721 115.278 114.554 0.004 0.000 2.787 244 T HA 0.892 5.250 4.350 0.012 0.000 0.297 244 T C -0.673 174.025 174.700 -0.003 0.000 1.221 244 T CA 0.069 62.167 62.100 -0.003 0.000 1.006 244 T CB 2.369 71.234 68.868 -0.004 0.000 1.328 244 T HN 0.946 nan 8.240 nan 0.000 0.509 245 G N 0.660 109.453 108.800 -0.012 0.000 2.548 245 G HA2 0.654 4.621 3.960 0.012 0.000 0.301 245 G HA3 0.654 4.621 3.960 0.012 0.000 0.301 245 G C -1.408 173.469 174.900 -0.037 0.000 1.349 245 G CA -0.381 44.712 45.100 -0.013 0.000 0.792 245 G HN 1.001 nan 8.290 nan 0.000 0.481 246 M N -1.511 118.058 119.600 -0.051 0.000 2.779 246 M HA 0.875 5.363 4.480 0.012 0.000 0.277 246 M C -1.051 175.189 176.300 -0.101 0.000 1.284 246 M CA -0.942 54.289 55.300 -0.115 0.000 0.801 246 M CB 1.888 34.365 32.600 -0.206 0.000 1.712 246 M HN 0.802 nan 8.290 nan 0.000 0.453 247 S N -0.260 115.333 115.700 -0.178 0.000 2.570 247 S HA 0.852 5.329 4.470 0.012 0.000 0.286 247 S C -2.003 172.453 174.600 -0.241 0.000 1.099 247 S CA -0.573 57.568 58.200 -0.099 0.000 0.913 247 S CB 1.295 64.457 63.200 -0.065 0.000 1.085 247 S HN 0.544 nan 8.310 nan 0.000 0.480 248 F N 2.518 122.496 119.950 0.047 0.000 2.477 248 F HA 0.539 5.072 4.527 0.009 0.000 0.335 248 F C 0.182 176.025 175.800 0.072 0.000 1.130 248 F CA -0.860 57.169 58.000 0.048 0.000 0.948 248 F CB 1.552 40.575 39.000 0.039 0.000 1.154 248 F HN 0.363 nan 8.300 nan 0.000 0.439 249 R N 2.516 123.155 120.500 0.232 0.000 2.234 249 R HA 0.591 4.938 4.340 0.012 0.000 0.324 249 R C -0.636 175.785 176.300 0.202 0.000 1.054 249 R CA -0.544 55.675 56.100 0.199 0.000 0.912 249 R CB 0.814 31.207 30.300 0.156 0.000 1.030 249 R HN 0.508 nan 8.270 nan 0.000 0.455 250 V N 0.333 120.344 119.914 0.162 0.000 3.019 250 V HA 0.689 4.817 4.120 0.012 0.000 0.317 250 V C -2.401 173.755 176.094 0.103 0.000 1.094 250 V CA -2.979 59.394 62.300 0.122 0.000 1.000 250 V CB 2.297 34.161 31.823 0.069 0.000 1.060 250 V HN 0.513 nan 8.190 nan 0.000 0.443 251 P HA 0.249 nan 4.420 nan 0.000 0.225 251 P C -0.301 176.967 177.300 -0.053 0.000 1.768 251 P CA 0.253 63.482 63.100 0.215 0.000 0.943 251 P CB -0.649 31.192 31.700 0.234 0.000 1.936 252 T N -2.738 111.588 114.554 -0.380 0.000 2.887 252 T HA 0.446 4.804 4.350 0.012 0.000 0.288 252 T C -2.144 172.129 174.700 -0.711 0.000 1.021 252 T CA -2.487 59.406 62.100 -0.346 0.000 1.000 252 T CB 2.324 71.082 68.868 -0.183 0.000 1.034 252 T HN -0.135 nan 8.240 nan 0.000 0.467 253 P HA 0.184 nan 4.420 nan 0.000 0.231 253 P C -0.241 176.932 177.300 -0.212 0.000 1.168 253 P CA 0.832 63.753 63.100 -0.297 0.000 0.779 253 P CB 0.168 31.832 31.700 -0.059 0.000 0.844 254 D N -2.019 118.255 120.400 -0.210 0.000 2.728 254 D HA 0.338 4.986 4.640 0.012 0.000 0.249 254 D C -1.649 174.563 176.300 -0.146 0.000 1.225 254 D CA -0.335 53.575 54.000 -0.150 0.000 0.748 254 D CB 1.221 41.958 40.800 -0.106 0.000 1.326 254 D HN -0.231 nan 8.370 nan 0.000 0.426 255 V N 0.605 120.424 119.914 -0.160 0.000 3.288 255 V HA 0.089 4.217 4.120 0.012 0.000 0.473 255 V C -0.486 175.455 176.094 -0.256 0.000 0.682 255 V CA 0.237 62.452 62.300 -0.141 0.000 2.015 255 V CB -0.852 30.978 31.823 0.011 0.000 2.472 255 V HN 0.667 nan 8.190 nan 0.000 0.499 256 S N 2.206 117.612 115.700 -0.490 0.000 2.704 256 S HA 0.939 5.417 4.470 0.012 0.000 0.296 256 S C -0.693 173.651 174.600 -0.427 0.000 1.138 256 S CA -0.240 57.581 58.200 -0.632 0.000 0.875 256 S CB 2.567 64.989 63.200 -1.296 0.000 1.151 256 S HN 1.697 nan 8.310 nan 0.000 0.500 257 V N 1.485 121.241 119.914 -0.264 0.000 2.851 257 V HA 0.617 4.744 4.120 0.012 0.000 0.307 257 V C -1.493 174.550 176.094 -0.085 0.000 1.129 257 V CA -0.442 61.662 62.300 -0.327 0.000 0.932 257 V CB 1.906 33.088 31.823 -1.069 0.000 1.024 257 V HN 0.661 nan 8.190 nan 0.000 0.426 258 V N 5.087 124.968 119.914 -0.055 0.000 2.407 258 V HA 0.495 4.623 4.120 0.012 0.000 0.278 258 V C -0.510 175.528 176.094 -0.092 0.000 1.037 258 V CA -0.248 62.038 62.300 -0.024 0.000 0.900 258 V CB 1.747 33.548 31.823 -0.036 0.000 0.983 258 V HN 0.945 nan 8.190 nan 0.000 0.459 259 D N 4.614 124.987 120.400 -0.045 0.000 2.462 259 D HA 0.333 4.980 4.640 0.012 0.000 0.249 259 D C -0.885 175.418 176.300 0.006 0.000 1.117 259 D CA -0.370 53.610 54.000 -0.033 0.000 0.900 259 D CB 1.211 41.999 40.800 -0.021 0.000 1.039 259 D HN 0.324 nan 8.370 nan 0.000 0.516 260 L N 3.149 124.380 121.223 0.014 0.000 2.275 260 L HA 0.572 4.920 4.340 0.012 0.000 0.288 260 L C -0.592 176.325 176.870 0.078 0.000 1.046 260 L CA 0.067 54.930 54.840 0.038 0.000 0.805 260 L CB 1.623 43.693 42.059 0.018 0.000 1.193 260 L HN 0.197 nan 8.230 nan 0.000 0.426 261 T N 6.444 121.023 114.554 0.042 0.000 2.807 261 T HA 0.712 5.069 4.350 0.012 0.000 0.279 261 T C -0.886 173.786 174.700 -0.047 0.000 0.993 261 T CA -0.094 61.959 62.100 -0.078 0.000 0.970 261 T CB 0.763 69.522 68.868 -0.181 0.000 0.950 261 T HN 0.473 nan 8.240 nan 0.000 0.441 262 F N -0.375 119.385 119.950 -0.318 0.000 2.686 262 F HA 0.763 5.297 4.527 0.012 0.000 0.311 262 F C -0.621 175.060 175.800 -0.199 0.000 1.128 262 F CA -1.268 56.611 58.000 -0.202 0.000 0.946 262 F CB 0.852 39.808 39.000 -0.074 0.000 1.336 262 F HN 0.452 nan 8.300 nan 0.000 0.457 263 T N 0.836 115.345 114.554 -0.075 0.000 2.756 263 T HA 0.805 5.162 4.350 0.012 0.000 0.290 263 T C -0.088 174.705 174.700 0.154 0.000 0.985 263 T CA -0.324 61.725 62.100 -0.085 0.000 0.955 263 T CB 0.883 69.781 68.868 0.049 0.000 0.930 263 T HN 1.097 nan 8.240 nan 0.000 0.451 264 A N 2.626 125.534 122.820 0.147 0.000 2.407 264 A HA 0.670 4.997 4.320 0.012 0.000 0.248 264 A C 1.620 179.351 177.584 0.245 0.000 1.082 264 A CA -0.256 52.018 52.037 0.394 0.000 0.785 264 A CB -0.206 19.070 19.000 0.461 0.000 1.020 264 A HN 1.309 nan 8.150 nan 0.000 0.489 265 A N 1.540 124.494 122.820 0.222 0.000 2.168 265 A HA 0.199 4.526 4.320 0.012 0.000 0.215 265 A C 1.114 178.762 177.584 0.106 0.000 1.152 265 A CA 1.234 53.352 52.037 0.135 0.000 0.716 265 A CB -0.268 18.796 19.000 0.107 0.000 0.794 265 A HN 0.921 nan 8.150 nan 0.000 0.465 266 R N -1.189 119.387 120.500 0.126 0.000 2.855 266 R HA 0.509 4.856 4.340 0.012 0.000 0.266 266 R C -1.972 174.407 176.300 0.131 0.000 1.034 266 R CA -0.852 55.303 56.100 0.092 0.000 0.944 266 R CB 0.431 30.756 30.300 0.043 0.000 1.219 266 R HN -0.087 nan 8.270 nan 0.000 0.474 267 D N 1.406 121.865 120.400 0.098 0.000 2.417 267 D HA 0.235 4.882 4.640 0.012 0.000 0.250 267 D C -0.377 176.018 176.300 0.158 0.000 1.166 267 D CA 0.857 54.931 54.000 0.123 0.000 0.881 267 D CB 1.258 42.105 40.800 0.079 0.000 1.164 267 D HN 0.583 nan 8.370 nan 0.000 0.467 268 T N -0.670 114.038 114.554 0.257 0.000 2.550 268 T HA 0.791 5.148 4.350 0.012 0.000 0.256 268 T C -0.469 174.402 174.700 0.285 0.000 0.866 268 T CA -0.865 61.391 62.100 0.260 0.000 1.163 268 T CB 1.093 70.135 68.868 0.290 0.000 1.460 268 T HN 0.336 nan 8.240 nan 0.000 0.498 269 S N -1.064 114.740 115.700 0.173 0.000 2.565 269 S HA 0.532 5.010 4.470 0.012 0.000 0.269 269 S C 0.399 174.864 174.600 -0.224 0.000 1.153 269 S CA -0.746 57.543 58.200 0.149 0.000 0.835 269 S CB 1.355 64.626 63.200 0.119 0.000 1.122 269 S HN 0.568 nan 8.310 nan 0.000 0.462 270 I N 1.486 121.973 120.570 -0.139 0.000 2.286 270 I HA -0.101 4.077 4.170 0.012 0.000 0.248 270 I C 2.325 178.365 176.117 -0.129 0.000 1.115 270 I CA 1.820 62.969 61.300 -0.251 0.000 1.392 270 I CB -0.536 37.482 38.000 0.030 0.000 1.065 270 I HN 0.812 nan 8.210 nan 0.000 0.418 271 Q N 0.210 119.991 119.800 -0.031 0.000 2.061 271 Q HA -0.264 4.084 4.340 0.012 0.000 0.204 271 Q C 2.260 178.252 176.000 -0.014 0.000 0.984 271 Q CA 2.196 57.998 55.803 -0.001 0.000 0.846 271 Q CB -0.403 28.352 28.738 0.029 0.000 0.902 271 Q HN 0.611 nan 8.270 nan 0.000 0.421 272 E N -0.004 120.199 120.200 0.005 0.000 2.077 272 E HA -0.176 4.181 4.350 0.012 0.000 0.193 272 E C 1.789 178.382 176.600 -0.013 0.000 0.989 272 E CA 0.893 57.342 56.400 0.082 0.000 0.800 272 E CB -0.045 29.777 29.700 0.204 0.000 0.746 272 E HN 0.361 nan 8.360 nan 0.000 0.452 273 I N 0.933 121.333 120.570 -0.285 0.000 2.202 273 I HA -0.231 3.946 4.170 0.012 0.000 0.242 273 I C 2.274 178.130 176.117 -0.436 0.000 1.091 273 I CA 1.462 62.368 61.300 -0.657 0.000 1.368 273 I CB -0.248 37.324 38.000 -0.713 0.000 1.058 273 I HN 0.169 nan 8.210 nan 0.000 0.410 274 D N 1.019 121.271 120.400 -0.247 0.000 2.133 274 D HA -0.239 4.408 4.640 0.012 0.000 0.195 274 D C 2.154 178.387 176.300 -0.112 0.000 0.997 274 D CA 1.655 55.595 54.000 -0.100 0.000 0.840 274 D CB 0.079 40.920 40.800 0.068 0.000 0.947 274 D HN 0.331 nan 8.370 nan 0.000 0.452 275 A N 0.194 122.963 122.820 -0.085 0.000 1.930 275 A HA 0.097 4.424 4.320 0.012 0.000 0.217 275 A C 2.352 179.892 177.584 -0.075 0.000 1.175 275 A CA 1.901 53.900 52.037 -0.063 0.000 0.627 275 A CB -0.962 18.034 19.000 -0.007 0.000 0.815 275 A HN 0.351 nan 8.150 nan 0.000 0.443 276 A N -0.180 122.600 122.820 -0.066 0.000 1.898 276 A HA -0.003 4.325 4.320 0.012 0.000 0.216 276 A C 2.165 179.662 177.584 -0.144 0.000 1.181 276 A CA 1.413 53.434 52.037 -0.027 0.000 0.620 276 A CB -0.574 18.493 19.000 0.110 0.000 0.819 276 A HN 0.459 nan 8.150 nan 0.000 0.442 277 L N -0.635 120.410 121.223 -0.296 0.000 2.017 277 L HA -0.215 4.133 4.340 0.012 0.000 0.208 277 L C 2.601 179.323 176.870 -0.247 0.000 1.073 277 L CA 1.810 56.435 54.840 -0.358 0.000 0.745 277 L CB -0.472 41.136 42.059 -0.752 0.000 0.894 277 L HN 0.359 nan 8.230 nan 0.000 0.432 278 K N -0.250 119.978 120.400 -0.286 0.000 2.063 278 K HA -0.228 4.099 4.320 0.012 0.000 0.208 278 K C 2.239 178.716 176.600 -0.205 0.000 1.048 278 K CA 1.374 57.397 56.287 -0.439 0.000 0.928 278 K CB -0.249 31.843 32.500 -0.679 0.000 0.713 278 K HN 0.187 nan 8.250 nan 0.000 0.442 279 R N 0.936 121.352 120.500 -0.139 0.000 2.081 279 R HA -0.131 4.217 4.340 0.012 0.000 0.235 279 R C 2.259 178.494 176.300 -0.109 0.000 1.131 279 R CA 1.450 57.511 56.100 -0.066 0.000 0.960 279 R CB -0.232 30.061 30.300 -0.012 0.000 0.856 279 R HN 0.215 nan 8.270 nan 0.000 0.436 280 A N 0.484 123.179 122.820 -0.207 0.000 1.933 280 A HA -0.173 4.155 4.320 0.012 0.000 0.218 280 A C 2.165 179.515 177.584 -0.391 0.000 1.175 280 A CA 1.862 53.584 52.037 -0.524 0.000 0.628 280 A CB -0.686 17.981 19.000 -0.554 0.000 0.814 280 A HN 0.616 nan 8.150 nan 0.000 0.444 281 S N -0.088 115.514 115.700 -0.162 0.000 2.399 281 S HA -0.152 4.326 4.470 0.012 0.000 0.231 281 S C 1.709 176.318 174.600 0.015 0.000 1.022 281 S CA 1.537 59.725 58.200 -0.020 0.000 0.983 281 S CB -0.343 62.959 63.200 0.169 0.000 0.803 281 S HN 0.604 nan 8.310 nan 0.000 0.480 282 K N 0.992 121.403 120.400 0.019 0.000 2.366 282 K HA 0.065 4.392 4.320 0.012 0.000 0.198 282 K C 1.683 178.288 176.600 0.009 0.000 1.044 282 K CA 1.252 57.563 56.287 0.041 0.000 0.973 282 K CB 0.103 32.641 32.500 0.063 0.000 0.767 282 K HN 0.778 nan 8.250 nan 0.000 0.475 283 T N -2.528 112.000 114.554 -0.044 0.000 2.232 283 T HA -0.041 4.317 4.350 0.012 0.000 0.164 283 T C 1.501 176.205 174.700 0.008 0.000 0.764 283 T CA -0.264 61.839 62.100 0.006 0.000 0.938 283 T CB -0.843 68.070 68.868 0.074 0.000 2.863 283 T HN 0.163 nan 8.240 nan 0.000 0.384 284 Y N 1.317 121.654 120.300 0.063 0.000 2.574 284 Y HA 0.365 4.922 4.550 0.012 0.000 0.294 284 Y C 1.734 177.687 175.900 0.089 0.000 1.142 284 Y CA 0.360 58.508 58.100 0.080 0.000 1.314 284 Y CB -0.643 37.869 38.460 0.086 0.000 0.991 284 Y HN 0.080 nan 8.280 nan 0.000 0.555 285 M N 1.150 120.589 119.600 -0.268 0.000 2.475 285 M HA 0.181 4.668 4.480 0.012 0.000 0.283 285 M C 0.145 176.417 176.300 -0.047 0.000 1.165 285 M CA -0.292 54.947 55.300 -0.100 0.000 0.976 285 M CB -0.414 32.086 32.600 -0.167 0.000 1.428 285 M HN 0.146 nan 8.290 nan 0.000 0.495 286 K N 0.946 121.330 120.400 -0.028 0.000 2.472 286 K HA 0.211 4.539 4.320 0.012 0.000 0.280 286 K C 1.278 177.879 176.600 0.002 0.000 1.028 286 K CA 1.469 57.756 56.287 -0.001 0.000 1.045 286 K CB 0.183 32.693 32.500 0.015 0.000 0.902 286 K HN 0.506 nan 8.250 nan 0.000 0.478 287 G N 3.747 112.548 108.800 0.002 0.000 2.253 287 G HA2 -0.250 3.718 3.960 0.012 0.000 0.251 287 G HA3 -0.250 3.718 3.960 0.012 0.000 0.251 287 G C 0.551 175.442 174.900 -0.015 0.000 0.998 287 G CA 0.291 45.385 45.100 -0.010 0.000 0.621 287 G HN 0.520 nan 8.290 nan 0.000 0.524 288 I N -0.504 120.059 120.570 -0.011 0.000 2.900 288 I HA 0.421 4.598 4.170 0.012 0.000 0.251 288 I C 1.024 177.150 176.117 0.015 0.000 1.102 288 I CA 0.330 61.622 61.300 -0.015 0.000 1.457 288 I CB -0.744 37.238 38.000 -0.029 0.000 1.285 288 I HN 0.246 nan 8.210 nan 0.000 0.459 289 L N 1.511 122.745 121.223 0.020 0.000 2.287 289 L HA 0.719 5.067 4.340 0.012 0.000 0.287 289 L C 0.091 177.016 176.870 0.092 0.000 1.022 289 L CA -0.007 54.864 54.840 0.051 0.000 0.814 289 L CB 1.027 43.098 42.059 0.020 0.000 1.217 289 L HN 0.135 nan 8.230 nan 0.000 0.420 290 G N 3.332 112.217 108.800 0.142 0.000 2.601 290 G HA2 0.578 4.545 3.960 0.012 0.000 0.317 290 G HA3 0.578 4.545 3.960 0.012 0.000 0.317 290 G C -1.693 173.393 174.900 0.311 0.000 1.246 290 G CA -0.342 44.860 45.100 0.170 0.000 1.012 290 G HN 0.735 nan 8.290 nan 0.000 0.494 291 Y N -2.306 118.079 120.300 0.142 0.000 2.615 291 Y HA 0.815 5.372 4.550 0.012 0.000 0.341 291 Y C -0.539 175.427 175.900 0.109 0.000 1.089 291 Y CA -1.334 56.867 58.100 0.169 0.000 1.049 291 Y CB 1.657 40.255 38.460 0.230 0.000 1.296 291 Y HN 0.717 nan 8.280 nan 0.000 0.470 292 T N 0.646 115.250 114.554 0.084 0.000 2.906 292 T HA 0.406 4.763 4.350 0.012 0.000 0.295 292 T C -1.028 173.732 174.700 0.100 0.000 1.061 292 T CA -0.182 61.895 62.100 -0.037 0.000 1.000 292 T CB 1.249 70.129 68.868 0.021 0.000 1.103 292 T HN 0.948 nan 8.240 nan 0.000 0.486 293 D N 1.415 121.846 120.400 0.052 0.000 2.556 293 D HA 0.209 4.857 4.640 0.012 0.000 0.237 293 D C 0.223 176.537 176.300 0.023 0.000 1.296 293 D CA -0.253 53.795 54.000 0.079 0.000 0.807 293 D CB 0.270 41.168 40.800 0.163 0.000 1.084 293 D HN 0.599 nan 8.370 nan 0.000 0.510 294 E N 0.329 120.519 120.200 -0.016 0.000 2.292 294 E HA 0.231 4.588 4.350 0.012 0.000 0.258 294 E C -0.078 176.505 176.600 -0.029 0.000 1.115 294 E CA -0.652 55.723 56.400 -0.042 0.000 0.929 294 E CB 0.854 30.495 29.700 -0.097 0.000 1.161 294 E HN -0.060 nan 8.360 nan 0.000 0.453 295 E N 1.508 121.682 120.200 -0.044 0.000 2.232 295 E HA 0.160 4.518 4.350 0.012 0.000 0.296 295 E C -0.540 176.024 176.600 -0.062 0.000 1.372 295 E CA -0.013 56.372 56.400 -0.026 0.000 1.527 295 E CB -0.465 29.221 29.700 -0.024 0.000 1.424 295 E HN 0.293 nan 8.360 nan 0.000 0.485 296 L N 0.879 122.051 121.223 -0.084 0.000 2.399 296 L HA 0.419 4.767 4.340 0.012 0.000 0.266 296 L C 0.674 177.451 176.870 -0.155 0.000 1.114 296 L CA -0.929 53.780 54.840 -0.217 0.000 0.804 296 L CB 1.032 42.824 42.059 -0.445 0.000 1.146 296 L HN -0.006 nan 8.230 nan 0.000 0.451 297 V N -1.562 118.197 119.914 -0.259 0.000 3.113 297 V HA 0.401 4.528 4.120 0.012 0.000 0.316 297 V C 0.980 176.862 176.094 -0.353 0.000 1.125 297 V CA -0.059 62.126 62.300 -0.191 0.000 1.026 297 V CB 1.537 33.312 31.823 -0.080 0.000 1.080 297 V HN 0.909 nan 8.190 nan 0.000 0.444 298 S N 1.352 116.898 115.700 -0.255 0.000 2.374 298 S HA -0.214 4.264 4.470 0.012 0.000 0.227 298 S C 1.918 176.469 174.600 -0.082 0.000 1.037 298 S CA 1.881 59.992 58.200 -0.149 0.000 1.024 298 S CB -1.061 62.227 63.200 0.147 0.000 0.861 298 S HN 1.825 nan 8.310 nan 0.000 0.456 299 A N 2.202 124.942 122.820 -0.134 0.000 2.019 299 A HA -0.104 4.223 4.320 0.012 0.000 0.219 299 A C 1.803 179.243 177.584 -0.239 0.000 1.164 299 A CA 1.577 53.520 52.037 -0.157 0.000 0.644 299 A CB -0.751 18.163 19.000 -0.143 0.000 0.805 299 A HN 0.579 nan 8.150 nan 0.000 0.449 300 D N -0.922 119.244 120.400 -0.390 0.000 2.350 300 D HA -0.056 4.592 4.640 0.012 0.000 0.216 300 D C 0.718 176.565 176.300 -0.755 0.000 0.968 300 D CA 0.828 54.471 54.000 -0.595 0.000 0.894 300 D CB -0.268 40.082 40.800 -0.750 0.000 0.909 300 D HN 0.612 nan 8.370 nan 0.000 0.520 301 F N 0.450 120.224 119.950 -0.293 0.000 2.727 301 F HA 0.247 4.781 4.527 0.013 0.000 0.302 301 F C 1.179 176.897 175.800 -0.137 0.000 1.097 301 F CA -0.443 57.436 58.000 -0.201 0.000 1.330 301 F CB 0.029 38.918 39.000 -0.184 0.000 1.084 301 F HN -0.240 nan 8.300 nan 0.000 0.578 302 I N 2.533 123.065 120.570 -0.064 0.000 2.752 302 I HA -0.149 4.029 4.170 0.012 0.000 0.289 302 I C 0.345 176.351 176.117 -0.184 0.000 1.197 302 I CA 0.438 61.674 61.300 -0.107 0.000 1.432 302 I CB 0.015 37.902 38.000 -0.189 0.000 1.359 302 I HN 0.393 nan 8.210 nan 0.000 0.571 303 N N 2.715 121.228 118.700 -0.311 0.000 2.800 303 N HA -0.191 4.556 4.740 0.012 0.000 0.250 303 N C -0.003 175.399 175.510 -0.180 0.000 1.078 303 N CA 0.769 53.393 53.050 -0.709 0.000 0.804 303 N CB -1.256 36.836 38.487 -0.659 0.000 1.135 303 N HN 0.701 nan 8.380 nan 0.000 0.565 304 D N 0.996 121.413 120.400 0.029 0.000 2.343 304 D HA 0.139 4.786 4.640 0.012 0.000 0.255 304 D C 0.770 177.208 176.300 0.231 0.000 1.187 304 D CA -0.119 53.953 54.000 0.119 0.000 0.875 304 D CB 0.498 41.400 40.800 0.170 0.000 1.136 304 D HN 0.039 nan 8.370 nan 0.000 0.469 305 N N 2.797 121.559 118.700 0.105 0.000 2.467 305 N HA -0.022 4.725 4.740 0.012 0.000 0.184 305 N C 0.374 175.865 175.510 -0.031 0.000 1.106 305 N CA 0.130 53.119 53.050 -0.102 0.000 0.892 305 N CB 0.108 38.325 38.487 -0.449 0.000 0.969 305 N HN 0.289 nan 8.380 nan 0.000 0.454 306 R N -0.118 120.414 120.500 0.055 0.000 2.707 306 R HA 0.186 4.534 4.340 0.012 0.000 0.270 306 R C 1.413 177.772 176.300 0.098 0.000 1.083 306 R CA 0.112 56.249 56.100 0.062 0.000 1.182 306 R CB 0.324 30.680 30.300 0.092 0.000 1.084 306 R HN -0.076 nan 8.270 nan 0.000 0.528 307 S N -0.733 115.007 115.700 0.066 0.000 2.436 307 S HA 0.015 4.492 4.470 0.012 0.000 0.228 307 S C 0.217 174.868 174.600 0.085 0.000 1.014 307 S CA 0.749 58.992 58.200 0.072 0.000 0.950 307 S CB 0.149 63.356 63.200 0.011 0.000 0.784 307 S HN 0.507 nan 8.310 nan 0.000 0.504 308 S N -0.044 115.712 115.700 0.093 0.000 2.562 308 S HA 0.584 5.061 4.470 0.012 0.000 0.274 308 S C -1.963 172.729 174.600 0.153 0.000 1.160 308 S CA -0.678 57.581 58.200 0.098 0.000 0.933 308 S CB 0.567 63.783 63.200 0.027 0.000 1.100 308 S HN 0.085 nan 8.310 nan 0.000 0.468 309 I N 5.412 126.100 120.570 0.197 0.000 2.521 309 I HA 0.307 4.484 4.170 0.012 0.000 0.277 309 I C -0.604 175.699 176.117 0.310 0.000 1.054 309 I CA -0.494 60.962 61.300 0.260 0.000 1.117 309 I CB 1.037 39.225 38.000 0.313 0.000 1.217 309 I HN 0.687 nan 8.210 nan 0.000 0.469 310 Y N 5.416 125.833 120.300 0.194 0.000 2.526 310 Y HA 0.164 4.721 4.550 0.012 0.000 0.330 310 Y C 0.349 176.409 175.900 0.266 0.000 1.156 310 Y CA -0.168 58.034 58.100 0.171 0.000 1.419 310 Y CB 0.477 39.002 38.460 0.109 0.000 1.250 310 Y HN 0.548 nan 8.280 nan 0.000 0.540 311 D N 4.560 124.844 120.400 -0.194 0.000 2.441 311 D HA 0.038 4.686 4.640 0.012 0.000 0.221 311 D C 0.783 176.697 176.300 -0.643 0.000 1.156 311 D CA 0.265 54.175 54.000 -0.151 0.000 0.896 311 D CB 1.141 42.064 40.800 0.206 0.000 1.028 311 D HN 0.771 nan 8.370 nan 0.000 0.509 312 S N 3.738 119.018 115.700 -0.700 0.000 2.383 312 S HA -0.100 4.378 4.470 0.012 0.000 0.227 312 S C 1.679 176.189 174.600 -0.151 0.000 1.026 312 S CA 0.876 58.753 58.200 -0.538 0.000 0.981 312 S CB 0.119 63.199 63.200 -0.199 0.000 0.818 312 S HN 0.365 nan 8.310 nan 0.000 0.472 313 K N 1.108 121.478 120.400 -0.050 0.000 2.155 313 K HA 0.135 4.462 4.320 0.012 0.000 0.203 313 K C 2.321 178.937 176.600 0.027 0.000 1.052 313 K CA 1.049 57.342 56.287 0.010 0.000 0.948 313 K CB -0.649 31.869 32.500 0.031 0.000 0.728 313 K HN 0.458 nan 8.250 nan 0.000 0.448 314 A N 0.921 123.761 122.820 0.034 0.000 1.930 314 A HA -0.100 4.227 4.320 0.012 0.000 0.217 314 A C 2.269 179.880 177.584 0.045 0.000 1.175 314 A CA 1.820 53.889 52.037 0.054 0.000 0.627 314 A CB -0.665 18.386 19.000 0.084 0.000 0.815 314 A HN 0.236 nan 8.150 nan 0.000 0.443 315 T N 0.292 114.866 114.554 0.033 0.000 2.770 315 T HA 0.007 4.364 4.350 0.012 0.000 0.263 315 T C 1.814 176.576 174.700 0.104 0.000 1.039 315 T CA 1.266 63.430 62.100 0.106 0.000 1.142 315 T CB -0.309 68.708 68.868 0.248 0.000 0.868 315 T HN 0.338 nan 8.240 nan 0.000 0.435 316 L N 0.755 122.027 121.223 0.081 0.000 2.093 316 L HA -0.080 4.268 4.340 0.012 0.000 0.208 316 L C 2.685 179.597 176.870 0.071 0.000 1.085 316 L CA 1.283 56.170 54.840 0.078 0.000 0.755 316 L CB -0.492 41.605 42.059 0.064 0.000 0.904 316 L HN 0.313 nan 8.230 nan 0.000 0.435 317 Q N -0.462 119.373 119.800 0.060 0.000 2.378 317 Q HA -0.018 4.329 4.340 0.012 0.000 0.205 317 Q C 0.598 176.633 176.000 0.059 0.000 0.954 317 Q CA 0.572 56.408 55.803 0.055 0.000 0.901 317 Q CB 0.233 28.999 28.738 0.046 0.000 0.981 317 Q HN 0.446 nan 8.270 nan 0.000 0.483 318 N N 0.459 119.200 118.700 0.068 0.000 2.416 318 N HA 0.166 4.914 4.740 0.012 0.000 0.267 318 N C -0.848 174.713 175.510 0.086 0.000 1.294 318 N CA 0.038 53.129 53.050 0.067 0.000 0.891 318 N CB 0.632 39.153 38.487 0.057 0.000 1.238 318 N HN 0.144 nan 8.380 nan 0.000 0.508 319 N N 0.369 119.131 118.700 0.103 0.000 2.457 319 N HA 0.440 5.187 4.740 0.012 0.000 0.290 319 N C -0.489 175.086 175.510 0.108 0.000 1.232 319 N CA -0.493 52.639 53.050 0.136 0.000 0.852 319 N CB 2.144 40.760 38.487 0.214 0.000 1.313 319 N HN -0.039 nan 8.380 nan 0.000 0.522 320 L N 2.243 123.524 121.223 0.097 0.000 2.319 320 L HA 0.305 4.652 4.340 0.012 0.000 0.280 320 L C -1.988 174.922 176.870 0.067 0.000 1.099 320 L CA -1.460 53.411 54.840 0.052 0.000 0.828 320 L CB 0.463 42.522 42.059 0.001 0.000 1.150 320 L HN 0.254 nan 8.230 nan 0.000 0.442 321 P HA 0.009 nan 4.420 nan 0.000 0.264 321 P C -0.193 177.138 177.300 0.052 0.000 1.193 321 P CA -0.015 63.118 63.100 0.056 0.000 0.763 321 P CB 0.362 32.085 31.700 0.037 0.000 0.810 322 K N -0.828 119.615 120.400 0.071 0.000 3.426 322 K HA -0.266 4.062 4.320 0.012 0.000 0.315 322 K C 0.485 177.126 176.600 0.069 0.000 1.293 322 K CA 1.224 57.553 56.287 0.069 0.000 0.955 322 K CB -1.628 30.895 32.500 0.039 0.000 1.238 322 K HN 0.499 nan 8.250 nan 0.000 0.441 323 E N 1.164 121.403 120.200 0.065 0.000 2.418 323 E HA 0.067 4.424 4.350 0.012 0.000 0.261 323 E C 0.646 177.279 176.600 0.055 0.000 1.070 323 E CA 0.425 56.805 56.400 -0.034 0.000 0.931 323 E CB 0.646 30.231 29.700 -0.192 0.000 0.954 323 E HN 0.245 nan 8.360 nan 0.000 0.439 324 R N 2.079 122.567 120.500 -0.019 0.000 2.394 324 R HA 0.272 4.619 4.340 0.012 0.000 0.220 324 R C 1.100 177.485 176.300 0.141 0.000 0.887 324 R CA -0.175 56.013 56.100 0.146 0.000 1.034 324 R CB 0.537 30.890 30.300 0.088 0.000 1.179 324 R HN 0.328 nan 8.270 nan 0.000 0.561 325 R N -0.789 119.578 120.500 -0.221 0.000 2.437 325 R HA 0.190 4.537 4.340 0.012 0.000 0.184 325 R C -0.167 175.834 176.300 -0.498 0.000 0.850 325 R CA 0.195 56.192 56.100 -0.172 0.000 1.073 325 R CB -0.038 30.227 30.300 -0.057 0.000 1.336 325 R HN -0.059 nan 8.270 nan 0.000 0.640 326 F N 2.048 121.496 119.950 -0.836 0.000 2.390 326 F HA 0.430 4.964 4.527 0.011 0.000 0.361 326 F C -0.827 174.387 175.800 -0.977 0.000 1.124 326 F CA -0.508 57.062 58.000 -0.716 0.000 1.149 326 F CB 0.223 38.970 39.000 -0.422 0.000 1.160 326 F HN -0.220 nan 8.300 nan 0.000 0.501 327 F N 4.141 123.691 119.950 -0.666 0.000 2.620 327 F HA 0.481 5.016 4.527 0.013 0.000 0.320 327 F C -0.556 175.025 175.800 -0.365 0.000 1.069 327 F CA -1.229 56.493 58.000 -0.463 0.000 0.953 327 F CB 1.827 40.517 39.000 -0.517 0.000 1.322 327 F HN 0.151 nan 8.300 nan 0.000 0.479 328 K N 2.469 122.940 120.400 0.119 0.000 2.413 328 K HA 0.687 5.014 4.320 0.012 0.000 0.257 328 K C -1.756 174.944 176.600 0.166 0.000 0.946 328 K CA -0.265 56.087 56.287 0.108 0.000 0.823 328 K CB 1.174 33.720 32.500 0.076 0.000 1.109 328 K HN 0.690 nan 8.250 nan 0.000 0.427 329 I N 4.474 125.140 120.570 0.159 0.000 2.436 329 I HA 0.254 4.432 4.170 0.012 0.000 0.289 329 I C -0.654 175.522 176.117 0.097 0.000 1.010 329 I CA -1.241 60.150 61.300 0.152 0.000 1.098 329 I CB 2.123 40.179 38.000 0.095 0.000 1.266 329 I HN 0.277 nan 8.210 nan 0.000 0.434 330 V N 4.991 124.977 119.914 0.120 0.000 2.394 330 V HA 0.475 4.603 4.120 0.012 0.000 0.282 330 V C -0.026 176.069 176.094 0.002 0.000 1.031 330 V CA -0.221 62.067 62.300 -0.020 0.000 0.881 330 V CB 1.518 33.284 31.823 -0.095 0.000 0.982 330 V HN 0.773 nan 8.190 nan 0.000 0.451 331 S N 3.980 119.604 115.700 -0.127 0.000 2.548 331 S HA 0.673 5.151 4.470 0.012 0.000 0.276 331 S C -1.431 173.053 174.600 -0.194 0.000 1.129 331 S CA -0.608 57.554 58.200 -0.063 0.000 0.931 331 S CB 0.909 64.152 63.200 0.071 0.000 1.068 331 S HN 0.536 nan 8.310 nan 0.000 0.480 332 W N 3.271 124.472 121.300 -0.165 0.000 2.390 332 W HA 0.702 5.370 4.660 0.013 0.000 0.362 332 W C -0.602 175.920 176.519 0.006 0.000 1.206 332 W CA -0.193 56.972 57.345 -0.300 0.000 1.355 332 W CB 0.695 29.441 29.460 -1.191 0.000 1.278 332 W HN 0.660 nan 8.180 nan 0.000 0.653 333 Y N -1.198 119.134 120.300 0.053 0.000 2.521 333 Y HA 0.247 4.804 4.550 0.012 0.000 0.328 333 Y C -1.282 174.685 175.900 0.112 0.000 1.151 333 Y CA -2.573 55.577 58.100 0.082 0.000 1.054 333 Y CB 0.332 38.834 38.460 0.069 0.000 1.338 333 Y HN 0.348 nan 8.280 nan 0.000 0.453 334 D N 3.723 124.256 120.400 0.222 0.000 2.468 334 D HA 0.088 4.736 4.640 0.012 0.000 0.218 334 D C 0.750 177.165 176.300 0.192 0.000 1.155 334 D CA 0.074 54.172 54.000 0.163 0.000 0.924 334 D CB 0.383 41.344 40.800 0.268 0.000 1.029 334 D HN 0.788 nan 8.370 nan 0.000 0.515 335 N N 3.718 122.398 118.700 -0.033 0.000 2.096 335 N HA -0.269 4.478 4.740 0.012 0.000 0.195 335 N C 1.003 176.653 175.510 0.235 0.000 1.017 335 N CA 1.285 54.388 53.050 0.088 0.000 0.870 335 N CB -0.107 38.254 38.487 -0.211 0.000 1.024 335 N HN 0.554 nan 8.380 nan 0.000 0.434 336 E N -0.024 120.326 120.200 0.249 0.000 2.006 336 E HA -0.110 4.247 4.350 0.012 0.000 0.192 336 E C 1.847 178.644 176.600 0.328 0.000 0.993 336 E CA 0.778 57.354 56.400 0.293 0.000 0.808 336 E CB -0.240 29.690 29.700 0.384 0.000 0.764 336 E HN 0.451 nan 8.360 nan 0.000 0.449 337 W N 1.047 122.423 121.300 0.126 0.000 2.380 337 W HA -0.098 4.569 4.660 0.012 0.000 0.317 337 W C 2.263 178.912 176.519 0.216 0.000 1.196 337 W CA 1.721 59.135 57.345 0.116 0.000 1.307 337 W CB -0.465 29.033 29.460 0.063 0.000 1.157 337 W HN 0.144 nan 8.180 nan 0.000 0.483 338 G N -0.618 108.405 108.800 0.371 0.000 2.446 338 G HA2 -0.399 3.569 3.960 0.012 0.000 0.217 338 G HA3 -0.399 3.569 3.960 0.012 0.000 0.217 338 G C 1.307 176.308 174.900 0.168 0.000 1.168 338 G CA 1.258 46.488 45.100 0.216 0.000 0.771 338 G HN 0.399 nan 8.290 nan 0.000 0.551 339 Y N 1.867 122.230 120.300 0.105 0.000 2.193 339 Y HA -0.186 4.371 4.550 0.013 0.000 0.285 339 Y C 3.117 179.002 175.900 -0.024 0.000 1.166 339 Y CA 1.997 60.124 58.100 0.046 0.000 1.181 339 Y CB -0.071 38.437 38.460 0.080 0.000 0.976 339 Y HN 0.235 nan 8.280 nan 0.000 0.520 340 S N -0.851 114.862 115.700 0.021 0.000 2.383 340 S HA -0.173 4.305 4.470 0.012 0.000 0.227 340 S C 1.694 176.083 174.600 -0.351 0.000 1.026 340 S CA 1.063 59.151 58.200 -0.186 0.000 0.981 340 S CB -0.463 62.582 63.200 -0.258 0.000 0.818 340 S HN 0.625 nan 8.310 nan 0.000 0.472 341 H N 1.013 119.866 119.070 -0.360 0.000 2.387 341 H HA 0.060 4.623 4.556 0.012 0.000 0.299 341 H C 2.122 177.280 175.328 -0.283 0.000 1.090 341 H CA 0.973 56.828 56.048 -0.321 0.000 1.332 341 H CB 0.073 29.675 29.762 -0.267 0.000 1.386 341 H HN 0.166 nan 8.280 nan 0.000 0.516 342 R N 0.654 121.040 120.500 -0.191 0.000 2.148 342 R HA -0.052 4.296 4.340 0.012 0.000 0.227 342 R C 2.423 178.511 176.300 -0.353 0.000 1.103 342 R CA 0.329 56.263 56.100 -0.277 0.000 0.983 342 R CB -0.776 29.334 30.300 -0.318 0.000 0.874 342 R HN 0.182 nan 8.270 nan 0.000 0.451 343 V N 0.600 120.262 119.914 -0.420 0.000 2.295 343 V HA -0.195 3.932 4.120 0.012 0.000 0.246 343 V C 2.554 178.485 176.094 -0.271 0.000 1.049 343 V CA 1.496 63.581 62.300 -0.358 0.000 1.024 343 V CB -0.477 31.162 31.823 -0.307 0.000 0.648 343 V HN -0.002 nan 8.190 nan 0.000 0.447 344 V N 0.285 120.034 119.914 -0.276 0.000 2.287 344 V HA -0.283 3.844 4.120 0.012 0.000 0.248 344 V C 2.317 178.274 176.094 -0.229 0.000 1.053 344 V CA 2.305 64.451 62.300 -0.255 0.000 1.027 344 V CB -0.740 30.905 31.823 -0.296 0.000 0.646 344 V HN 0.563 nan 8.190 nan 0.000 0.447 345 D N -0.197 120.069 120.400 -0.223 0.000 2.097 345 D HA -0.156 4.492 4.640 0.012 0.000 0.195 345 D C 1.990 178.158 176.300 -0.220 0.000 0.989 345 D CA 1.169 55.042 54.000 -0.212 0.000 0.827 345 D CB -0.392 40.268 40.800 -0.233 0.000 0.966 345 D HN 0.320 nan 8.370 nan 0.000 0.456 346 L N 0.856 121.934 121.223 -0.242 0.000 2.012 346 L HA -0.158 4.190 4.340 0.012 0.000 0.210 346 L C 2.287 179.047 176.870 -0.184 0.000 1.073 346 L CA 1.353 56.066 54.840 -0.212 0.000 0.748 346 L CB -0.634 41.294 42.059 -0.218 0.000 0.891 346 L HN -0.114 nan 8.230 nan 0.000 0.431 347 V N -0.026 119.762 119.914 -0.211 0.000 2.332 347 V HA -0.317 3.810 4.120 0.012 0.000 0.248 347 V C 2.728 178.639 176.094 -0.305 0.000 1.055 347 V CA 2.214 64.359 62.300 -0.257 0.000 1.038 347 V CB -0.660 31.004 31.823 -0.265 0.000 0.651 347 V HN 0.478 nan 8.190 nan 0.000 0.450 348 R N -0.960 119.401 120.500 -0.231 0.000 2.075 348 R HA -0.172 4.176 4.340 0.012 0.000 0.232 348 R C 2.339 178.566 176.300 -0.121 0.000 1.126 348 R CA 1.719 57.703 56.100 -0.193 0.000 0.963 348 R CB -0.572 29.638 30.300 -0.149 0.000 0.858 348 R HN 0.633 nan 8.270 nan 0.000 0.435 349 H N 1.126 120.090 119.070 -0.176 0.000 2.267 349 H HA -0.100 4.463 4.556 0.012 0.000 0.297 349 H C 2.066 177.356 175.328 -0.063 0.000 1.080 349 H CA 2.236 58.228 56.048 -0.093 0.000 1.278 349 H CB -0.147 29.555 29.762 -0.100 0.000 1.365 349 H HN 0.019 nan 8.280 nan 0.000 0.489 350 M N -0.330 119.144 119.600 -0.209 0.000 2.082 350 M HA -0.206 4.281 4.480 0.012 0.000 0.258 350 M C 2.684 178.957 176.300 -0.045 0.000 1.069 350 M CA 1.841 56.953 55.300 -0.312 0.000 1.102 350 M CB -0.360 31.986 32.600 -0.424 0.000 1.336 350 M HN 0.472 nan 8.290 nan 0.000 0.404 351 A N 0.323 123.030 122.820 -0.188 0.000 1.902 351 A HA -0.166 4.162 4.320 0.012 0.000 0.217 351 A C 2.287 179.844 177.584 -0.044 0.000 1.181 351 A CA 2.181 54.123 52.037 -0.157 0.000 0.623 351 A CB -0.942 17.811 19.000 -0.412 0.000 0.818 351 A HN 0.577 nan 8.150 nan 0.000 0.443 352 S N 0.452 116.102 115.700 -0.083 0.000 2.356 352 S HA -0.175 4.303 4.470 0.012 0.000 0.223 352 S C 1.863 176.449 174.600 -0.024 0.000 1.032 352 S CA 1.317 59.489 58.200 -0.048 0.000 1.005 352 S CB -0.357 62.816 63.200 -0.044 0.000 0.867 352 S HN 0.517 nan 8.310 nan 0.000 0.449 353 K N 1.263 121.631 120.400 -0.055 0.000 2.097 353 K HA -0.094 4.233 4.320 0.012 0.000 0.206 353 K C 1.585 178.241 176.600 0.092 0.000 1.049 353 K CA 1.428 57.727 56.287 0.020 0.000 0.933 353 K CB -0.522 32.024 32.500 0.077 0.000 0.717 353 K HN 0.423 nan 8.250 nan 0.000 0.442 354 D N 0.449 120.944 120.400 0.159 0.000 2.117 354 D HA -0.094 4.553 4.640 0.012 0.000 0.198 354 D C 2.086 178.441 176.300 0.091 0.000 0.982 354 D CA 0.910 55.005 54.000 0.158 0.000 0.828 354 D CB -0.102 40.845 40.800 0.246 0.000 0.967 354 D HN 0.149 nan 8.370 nan 0.000 0.464 355 R N 0.566 121.110 120.500 0.073 0.000 2.073 355 R HA -0.034 4.313 4.340 0.012 0.000 0.234 355 R C 2.487 178.805 176.300 0.030 0.000 1.134 355 R CA 1.369 57.496 56.100 0.046 0.000 0.952 355 R CB -0.225 30.094 30.300 0.031 0.000 0.850 355 R HN 0.017 nan 8.270 nan 0.000 0.433 356 S N 0.596 116.310 115.700 0.024 0.000 2.382 356 S HA -0.115 4.363 4.470 0.012 0.000 0.228 356 S C 1.936 176.542 174.600 0.011 0.000 1.027 356 S CA 1.159 59.368 58.200 0.015 0.000 0.991 356 S CB -0.105 63.102 63.200 0.012 0.000 0.823 356 S HN 0.477 nan 8.310 nan 0.000 0.469 357 A N 1.245 124.074 122.820 0.015 0.000 2.209 357 A HA 0.024 4.352 4.320 0.012 0.000 0.212 357 A C 1.991 179.579 177.584 0.007 0.000 1.158 357 A CA 0.670 52.710 52.037 0.004 0.000 0.742 357 A CB -0.214 18.784 19.000 -0.003 0.000 0.790 357 A HN 0.445 nan 8.150 nan 0.000 0.472 358 R N -1.712 118.797 120.500 0.014 0.000 2.279 358 R HA 0.538 4.886 4.340 0.012 0.000 0.195 358 R C -0.242 176.062 176.300 0.007 0.000 0.905 358 R CA 0.316 56.422 56.100 0.011 0.000 1.044 358 R CB 0.286 30.596 30.300 0.017 0.000 1.056 358 R HN 0.380 nan 8.270 nan 0.000 0.535 359 L N 0.000 121.227 121.223 0.007 0.000 2.949 359 L HA 0.000 4.347 4.340 0.012 0.000 0.249 359 L CA 0.000 54.843 54.840 0.005 0.000 0.813 359 L CB 0.000 42.062 42.059 0.006 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502