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 1gee_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKDLEGKVV VITGSSTGLG KSMAIRFATE KAKVVVNYRS KEDEANSVLE DATA SEQUENCE EIKKVGGEAI AVKGDVTVES DVINLVQSAI KEFGKLDVMI NNAGLENPVS DATA SEQUENCE SHEMSLSDWN KVIDTNLTGA FLGSREAIKY FVENDIKGTV INMSSVHEKI DATA SEQUENCE PWPLFVHYAA SKGGMKLMTE TLALEYAPKG IRVNNIGPGA INTPINAEKF DATA SEQUENCE ADPEQRADVE SMIPMGYIGE PEEIAAVAAW LASSEASYVT GITLFADGGM DATA SEQUENCE TLYPSFQAGR G 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 0.000 176.037 176.300 -0.438 0.000 1.140 1 M CA 0.000 55.078 55.300 -0.369 0.000 0.988 1 M CB 0.000 32.242 32.600 -0.598 0.000 1.302 2 Y N 2.540 122.845 120.300 0.008 0.000 2.593 2 Y HA 0.394 4.944 4.550 -0.001 0.000 0.331 2 Y C 0.804 176.707 175.900 0.006 0.000 0.986 2 Y CA -0.578 57.529 58.100 0.011 0.000 1.262 2 Y CB 0.702 39.166 38.460 0.007 0.000 1.098 2 Y HN 0.086 nan 8.280 nan 0.000 0.506 3 K N 1.073 121.536 120.400 0.106 0.000 2.152 3 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 3 K C 1.331 177.971 176.600 0.067 0.000 1.048 3 K CA 1.714 58.039 56.287 0.064 0.000 0.933 3 K CB 0.035 32.557 32.500 0.038 0.000 0.721 3 K HN 0.760 nan 8.250 nan 0.000 0.447 4 D N 0.949 121.397 120.400 0.080 0.000 2.348 4 D HA -0.158 4.482 4.640 -0.001 0.000 0.216 4 D C 1.609 177.936 176.300 0.046 0.000 0.970 4 D CA 0.717 54.744 54.000 0.045 0.000 0.889 4 D CB -0.136 40.677 40.800 0.022 0.000 0.912 4 D HN 0.244 nan 8.370 nan 0.000 0.524 5 L N 0.266 121.541 121.223 0.087 0.000 2.418 5 L HA 0.059 4.398 4.340 -0.001 0.000 0.218 5 L C 1.343 178.255 176.870 0.071 0.000 1.125 5 L CA 0.019 54.917 54.840 0.098 0.000 0.835 5 L CB -0.339 41.824 42.059 0.174 0.000 0.953 5 L HN -0.000 nan 8.230 nan 0.000 0.454 6 E N 0.572 120.804 120.200 0.053 0.000 2.417 6 E HA 0.096 4.445 4.350 -0.001 0.000 0.261 6 E C 1.114 177.718 176.600 0.007 0.000 1.000 6 E CA 0.752 57.169 56.400 0.029 0.000 0.919 6 E CB 0.322 30.036 29.700 0.024 0.000 0.955 6 E HN 0.320 nan 8.360 nan 0.000 0.455 7 G N 4.071 112.862 108.800 -0.016 0.000 2.205 7 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.261 7 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.261 7 G C 0.076 174.945 174.900 -0.053 0.000 0.980 7 G CA 0.172 45.250 45.100 -0.037 0.000 0.632 7 G HN 0.479 nan 8.290 nan 0.000 0.533 8 K N 0.517 120.893 120.400 -0.041 0.000 2.295 8 K HA 0.499 4.818 4.320 -0.001 0.000 0.270 8 K C 0.400 176.933 176.600 -0.111 0.000 1.011 8 K CA -0.310 55.948 56.287 -0.048 0.000 0.953 8 K CB 1.802 34.288 32.500 -0.022 0.000 0.956 8 K HN 0.136 nan 8.250 nan 0.000 0.477 9 V N 3.403 123.256 119.914 -0.101 0.000 2.383 9 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 9 V C -0.068 175.945 176.094 -0.135 0.000 1.036 9 V CA -0.801 61.410 62.300 -0.149 0.000 0.889 9 V CB 1.464 33.259 31.823 -0.046 0.000 0.985 9 V HN 0.356 nan 8.190 nan 0.000 0.459 10 V N 5.960 125.751 119.914 -0.206 0.000 2.448 10 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 10 V C -0.164 175.818 176.094 -0.188 0.000 1.025 10 V CA -0.625 61.509 62.300 -0.277 0.000 0.859 10 V CB 1.972 33.447 31.823 -0.580 0.000 0.988 10 V HN 0.576 nan 8.190 nan 0.000 0.431 11 V N 6.420 126.244 119.914 -0.151 0.000 2.435 11 V HA 0.557 4.676 4.120 -0.001 0.000 0.290 11 V C -0.270 175.760 176.094 -0.106 0.000 1.030 11 V CA -0.367 61.874 62.300 -0.098 0.000 0.881 11 V CB 1.743 33.513 31.823 -0.089 0.000 0.983 11 V HN 0.705 nan 8.190 nan 0.000 0.445 12 I N 4.114 124.643 120.570 -0.068 0.000 2.468 12 I HA 0.351 4.520 4.170 -0.001 0.000 0.285 12 I C 0.417 176.522 176.117 -0.021 0.000 1.039 12 I CA -0.456 60.819 61.300 -0.042 0.000 1.074 12 I CB 2.311 40.303 38.000 -0.012 0.000 1.228 12 I HN 0.686 nan 8.210 nan 0.000 0.436 13 T N 1.375 115.914 114.554 -0.025 0.000 2.899 13 T HA 0.430 4.779 4.350 -0.001 0.000 0.295 13 T C 1.093 175.796 174.700 0.004 0.000 1.033 13 T CA 0.171 62.258 62.100 -0.022 0.000 1.084 13 T CB 1.435 70.282 68.868 -0.034 0.000 0.979 13 T HN 1.088 nan 8.240 nan 0.000 0.532 14 G N 1.734 110.541 108.800 0.011 0.000 2.366 14 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.299 14 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.299 14 G C 0.456 175.385 174.900 0.049 0.000 1.020 14 G CA 0.282 45.402 45.100 0.034 0.000 1.026 14 G HN 1.624 nan 8.290 nan 0.000 0.512 15 S N -1.091 114.643 115.700 0.057 0.000 2.583 15 S HA 0.382 4.851 4.470 -0.001 0.000 0.239 15 S C 1.803 176.450 174.600 0.079 0.000 0.966 15 S CA 0.718 58.959 58.200 0.067 0.000 0.973 15 S CB 0.632 63.870 63.200 0.063 0.000 0.794 15 S HN 1.307 nan 8.310 nan 0.000 0.463 16 S N 0.965 116.717 115.700 0.086 0.000 2.558 16 S HA 0.167 4.636 4.470 -0.001 0.000 0.217 16 S C 0.849 175.484 174.600 0.058 0.000 0.975 16 S CA 0.353 58.602 58.200 0.081 0.000 0.912 16 S CB -0.378 62.883 63.200 0.102 0.000 0.776 16 S HN 0.740 nan 8.310 nan 0.000 0.526 17 T N -3.823 110.765 114.554 0.057 0.000 2.787 17 T HA 0.681 5.031 4.350 -0.001 0.000 0.297 17 T C 0.855 175.586 174.700 0.051 0.000 1.221 17 T CA -0.164 61.965 62.100 0.048 0.000 1.006 17 T CB 0.874 69.767 68.868 0.041 0.000 1.328 17 T HN 1.059 nan 8.240 nan 0.000 0.509 18 G N 0.684 109.512 108.800 0.047 0.000 2.661 18 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.327 18 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.327 18 G C 0.992 175.929 174.900 0.061 0.000 1.320 18 G CA 0.766 45.897 45.100 0.051 0.000 0.997 18 G HN 1.125 nan 8.290 nan 0.000 0.543 19 L N 1.224 122.486 121.223 0.064 0.000 2.079 19 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 19 L C 3.330 180.248 176.870 0.081 0.000 1.081 19 L CA 1.845 56.728 54.840 0.072 0.000 0.752 19 L CB -1.094 41.008 42.059 0.073 0.000 0.896 19 L HN 0.724 nan 8.230 nan 0.000 0.433 20 G N 0.129 108.974 108.800 0.075 0.000 2.418 20 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 20 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 20 G C 1.696 176.649 174.900 0.088 0.000 1.158 20 G CA 0.918 46.066 45.100 0.080 0.000 0.771 20 G HN 0.321 nan 8.290 nan 0.000 0.545 21 K N 0.346 120.793 120.400 0.077 0.000 2.026 21 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 21 K C 2.673 179.321 176.600 0.081 0.000 1.048 21 K CA 1.543 57.876 56.287 0.075 0.000 0.929 21 K CB -0.252 32.285 32.500 0.061 0.000 0.713 21 K HN 0.257 nan 8.250 nan 0.000 0.439 22 S N 0.908 116.654 115.700 0.077 0.000 2.382 22 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 22 S C 1.868 176.522 174.600 0.090 0.000 1.027 22 S CA 1.512 59.755 58.200 0.072 0.000 0.991 22 S CB -0.141 63.097 63.200 0.064 0.000 0.823 22 S HN 0.329 nan 8.310 nan 0.000 0.469 23 M N 0.891 120.567 119.600 0.127 0.000 2.175 23 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 23 M C 2.514 178.999 176.300 0.309 0.000 1.063 23 M CA 1.242 56.668 55.300 0.210 0.000 1.119 23 M CB -0.551 32.214 32.600 0.274 0.000 1.377 23 M HN 0.396 nan 8.290 nan 0.000 0.415 24 A N 0.904 123.852 122.820 0.213 0.000 1.877 24 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 24 A C 2.041 179.726 177.584 0.169 0.000 1.186 24 A CA 1.522 53.672 52.037 0.188 0.000 0.620 24 A CB -0.889 18.181 19.000 0.117 0.000 0.822 24 A HN 0.455 nan 8.150 nan 0.000 0.443 25 I N -1.151 119.489 120.570 0.117 0.000 2.252 25 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 25 I C 2.669 178.827 176.117 0.068 0.000 1.102 25 I CA 1.651 63.000 61.300 0.082 0.000 1.385 25 I CB -0.280 37.755 38.000 0.058 0.000 1.064 25 I HN 0.287 nan 8.210 nan 0.000 0.414 26 R N 1.361 121.889 120.500 0.047 0.000 2.073 26 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 26 R C 2.039 178.298 176.300 -0.067 0.000 1.134 26 R CA 1.880 57.954 56.100 -0.043 0.000 0.952 26 R CB -0.969 29.255 30.300 -0.128 0.000 0.850 26 R HN 0.210 nan 8.270 nan 0.000 0.433 27 F N 0.181 120.155 119.950 0.040 0.000 2.234 27 F HA -0.020 4.507 4.527 -0.001 0.000 0.299 27 F C 2.342 178.148 175.800 0.011 0.000 1.087 27 F CA 1.163 59.180 58.000 0.028 0.000 1.340 27 F CB -0.407 38.599 39.000 0.010 0.000 1.031 27 F HN 0.206 nan 8.300 nan 0.000 0.500 28 A N -0.572 122.352 122.820 0.174 0.000 1.930 28 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 28 A C 2.176 179.796 177.584 0.060 0.000 1.175 28 A CA 2.137 54.230 52.037 0.093 0.000 0.627 28 A CB -1.222 17.822 19.000 0.073 0.000 0.815 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 T N 0.198 114.780 114.554 0.047 0.000 2.962 29 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 29 T C 1.266 175.978 174.700 0.021 0.000 1.088 29 T CA 1.278 63.391 62.100 0.022 0.000 1.127 29 T CB -0.134 68.736 68.868 0.004 0.000 0.883 29 T HN 0.439 nan 8.240 nan 0.000 0.493 30 E N 0.954 121.178 120.200 0.040 0.000 2.476 30 E HA 0.099 4.449 4.350 -0.001 0.000 0.191 30 E C 0.498 177.138 176.600 0.067 0.000 1.064 30 E CA 0.071 56.506 56.400 0.058 0.000 0.866 30 E CB 0.011 29.767 29.700 0.092 0.000 0.952 30 E HN 0.509 nan 8.360 nan 0.000 0.492 31 K N -0.842 119.588 120.400 0.051 0.000 3.230 31 K HA -0.176 4.144 4.320 -0.001 0.000 0.285 31 K C 0.091 176.702 176.600 0.018 0.000 1.196 31 K CA 0.581 56.885 56.287 0.029 0.000 0.838 31 K CB -1.827 30.685 32.500 0.021 0.000 1.262 31 K HN 0.187 nan 8.250 nan 0.000 0.492 32 A N 1.362 124.211 122.820 0.048 0.000 2.286 32 A HA 0.451 4.770 4.320 -0.001 0.000 0.286 32 A C -0.011 177.510 177.584 -0.105 0.000 1.097 32 A CA -0.400 51.639 52.037 0.003 0.000 0.821 32 A CB 0.533 19.599 19.000 0.110 0.000 1.076 32 A HN 0.205 nan 8.150 nan 0.000 0.490 33 K N 0.764 121.000 120.400 -0.273 0.000 2.227 33 K HA 0.500 4.820 4.320 -0.001 0.000 0.280 33 K C -1.163 175.172 176.600 -0.440 0.000 1.041 33 K CA -0.325 55.625 56.287 -0.562 0.000 0.905 33 K CB 1.474 33.255 32.500 -1.197 0.000 1.068 33 K HN 0.376 nan 8.250 nan 0.000 0.470 34 V N 3.159 122.931 119.914 -0.237 0.000 2.581 34 V HA 0.288 4.408 4.120 -0.001 0.000 0.303 34 V C -0.275 175.872 176.094 0.090 0.000 1.041 34 V CA -1.007 61.253 62.300 -0.067 0.000 0.907 34 V CB 1.925 33.752 31.823 0.007 0.000 0.994 34 V HN 0.432 nan 8.190 nan 0.000 0.442 35 V N 5.205 125.168 119.914 0.082 0.000 2.313 35 V HA 0.357 4.476 4.120 -0.001 0.000 0.278 35 V C 0.033 176.162 176.094 0.058 0.000 1.017 35 V CA -0.455 61.918 62.300 0.122 0.000 0.823 35 V CB 1.531 33.413 31.823 0.098 0.000 1.010 35 V HN 0.636 nan 8.190 nan 0.000 0.443 36 V N 5.035 124.999 119.914 0.082 0.000 2.785 36 V HA 0.389 4.508 4.120 -0.001 0.000 0.300 36 V C 0.287 176.424 176.094 0.071 0.000 1.062 36 V CA -0.443 61.906 62.300 0.081 0.000 1.029 36 V CB 1.706 33.596 31.823 0.112 0.000 1.024 36 V HN 0.944 nan 8.190 nan 0.000 0.477 37 N N 2.256 120.990 118.700 0.057 0.000 2.296 37 N HA 0.453 5.193 4.740 -0.001 0.000 0.294 37 N C -1.788 173.759 175.510 0.062 0.000 1.033 37 N CA -0.421 52.622 53.050 -0.012 0.000 0.839 37 N CB 2.404 40.857 38.487 -0.057 0.000 1.395 37 N HN 0.689 nan 8.380 nan 0.000 0.479 38 Y N 0.891 121.191 120.300 -0.000 0.000 2.499 38 Y HA 0.486 5.034 4.550 -0.003 0.000 0.347 38 Y C 0.980 176.879 175.900 -0.002 0.000 0.987 38 Y CA -1.106 56.995 58.100 0.002 0.000 1.044 38 Y CB 1.373 39.836 38.460 0.004 0.000 1.245 38 Y HN 0.480 nan 8.280 nan 0.000 0.461 39 R N 0.847 121.414 120.500 0.112 0.000 2.066 39 R HA 0.011 4.350 4.340 -0.001 0.000 0.224 39 R C 0.801 177.168 176.300 0.111 0.000 1.122 39 R CA 1.914 58.037 56.100 0.039 0.000 0.974 39 R CB 0.052 30.377 30.300 0.040 0.000 0.871 39 R HN 0.984 nan 8.270 nan 0.000 0.435 40 S N -1.403 114.425 115.700 0.213 0.000 3.330 40 S HA 0.182 4.651 4.470 -0.001 0.000 0.259 40 S C 0.021 174.728 174.600 0.179 0.000 1.095 40 S CA -0.593 57.724 58.200 0.195 0.000 0.841 40 S CB 0.244 63.500 63.200 0.094 0.000 0.890 40 S HN 0.036 nan 8.310 nan 0.000 0.446 41 K N 2.715 123.179 120.400 0.107 0.000 2.166 41 K HA 0.210 4.530 4.320 -0.001 0.000 0.273 41 K C 0.735 177.239 176.600 -0.160 0.000 1.095 41 K CA -0.001 56.283 56.287 -0.005 0.000 0.985 41 K CB 0.587 33.089 32.500 0.002 0.000 1.172 41 K HN 0.514 nan 8.250 nan 0.000 0.401 42 E N 2.862 122.855 120.200 -0.345 0.000 2.204 42 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 42 E C 1.247 177.611 176.600 -0.393 0.000 0.989 42 E CA 1.332 57.289 56.400 -0.738 0.000 0.824 42 E CB 0.288 29.620 29.700 -0.613 0.000 0.756 42 E HN 0.632 nan 8.360 nan 0.000 0.477 43 D N 0.760 121.036 120.400 -0.208 0.000 2.144 43 D HA -0.244 4.396 4.640 -0.001 0.000 0.199 43 D C 1.462 177.703 176.300 -0.098 0.000 0.984 43 D CA 1.189 55.114 54.000 -0.124 0.000 0.834 43 D CB -0.427 40.328 40.800 -0.075 0.000 0.955 43 D HN 0.339 nan 8.370 nan 0.000 0.465 44 E N 0.508 120.656 120.200 -0.086 0.000 2.110 44 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 44 E C 2.268 178.845 176.600 -0.038 0.000 0.988 44 E CA 1.051 57.426 56.400 -0.040 0.000 0.804 44 E CB -0.098 29.596 29.700 -0.010 0.000 0.745 44 E HN 0.442 nan 8.360 nan 0.000 0.458 45 A N 1.759 124.525 122.820 -0.091 0.000 1.873 45 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 45 A C 1.852 179.413 177.584 -0.039 0.000 1.186 45 A CA 1.285 53.293 52.037 -0.047 0.000 0.616 45 A CB -0.434 18.489 19.000 -0.128 0.000 0.823 45 A HN 0.155 nan 8.150 nan 0.000 0.442 46 N N 0.122 118.771 118.700 -0.085 0.000 2.272 46 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 46 N C 1.979 177.478 175.510 -0.017 0.000 1.014 46 N CA 1.425 54.447 53.050 -0.047 0.000 0.870 46 N CB -0.357 38.092 38.487 -0.063 0.000 0.975 46 N HN 0.521 nan 8.380 nan 0.000 0.433 47 S N 0.460 116.150 115.700 -0.017 0.000 2.355 47 S HA -0.054 4.416 4.470 -0.001 0.000 0.222 47 S C 2.079 176.688 174.600 0.014 0.000 1.031 47 S CA 0.906 59.105 58.200 -0.001 0.000 0.993 47 S CB -0.208 62.991 63.200 -0.001 0.000 0.859 47 S HN 0.060 nan 8.310 nan 0.000 0.453 48 V N 2.360 122.288 119.914 0.023 0.000 2.407 48 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 48 V C 2.411 178.530 176.094 0.042 0.000 1.055 48 V CA 1.650 63.973 62.300 0.039 0.000 1.049 48 V CB -0.768 31.087 31.823 0.053 0.000 0.662 48 V HN 0.477 nan 8.190 nan 0.000 0.455 49 L N -0.365 120.881 121.223 0.038 0.000 2.083 49 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 49 L C 2.734 179.625 176.870 0.035 0.000 1.083 49 L CA 1.320 56.185 54.840 0.043 0.000 0.752 49 L CB -0.586 41.495 42.059 0.037 0.000 0.899 49 L HN 0.343 nan 8.230 nan 0.000 0.433 50 E N -0.136 120.079 120.200 0.024 0.000 2.107 50 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 50 E C 2.105 178.719 176.600 0.024 0.000 0.982 50 E CA 0.722 57.134 56.400 0.021 0.000 0.809 50 E CB -0.044 29.664 29.700 0.013 0.000 0.756 50 E HN 0.445 nan 8.360 nan 0.000 0.459 51 E N 0.611 120.827 120.200 0.027 0.000 2.106 51 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 51 E C 2.298 178.918 176.600 0.033 0.000 0.984 51 E CA 0.450 56.867 56.400 0.029 0.000 0.806 51 E CB -0.133 29.586 29.700 0.032 0.000 0.750 51 E HN 0.338 nan 8.360 nan 0.000 0.458 52 I N 0.929 121.523 120.570 0.040 0.000 2.252 52 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 52 I C 2.295 178.435 176.117 0.039 0.000 1.102 52 I CA 1.044 62.371 61.300 0.045 0.000 1.385 52 I CB -0.128 37.906 38.000 0.056 0.000 1.064 52 I HN 0.002 nan 8.210 nan 0.000 0.414 53 K N 0.779 121.200 120.400 0.036 0.000 2.148 53 K HA -0.210 4.109 4.320 -0.001 0.000 0.204 53 K C 2.117 178.732 176.600 0.025 0.000 1.050 53 K CA 1.064 57.370 56.287 0.032 0.000 0.942 53 K CB -0.132 32.386 32.500 0.029 0.000 0.724 53 K HN 0.178 nan 8.250 nan 0.000 0.446 54 K N 1.333 121.747 120.400 0.023 0.000 2.152 54 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 54 K C 1.530 178.141 176.600 0.018 0.000 1.048 54 K CA 1.404 57.702 56.287 0.019 0.000 0.933 54 K CB 0.163 32.674 32.500 0.018 0.000 0.721 54 K HN 0.125 nan 8.250 nan 0.000 0.447 55 V N -3.191 116.735 119.914 0.021 0.000 3.514 55 V HA 0.375 4.495 4.120 -0.001 0.000 0.301 55 V C 0.707 176.813 176.094 0.019 0.000 1.346 55 V CA 0.225 62.536 62.300 0.019 0.000 1.156 55 V CB -0.172 31.663 31.823 0.021 0.000 1.029 55 V HN 0.344 nan 8.190 nan 0.000 0.428 56 G N -0.291 108.521 108.800 0.021 0.000 2.160 56 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.251 56 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.251 56 G C 0.519 175.433 174.900 0.024 0.000 1.008 56 G CA 0.160 45.273 45.100 0.021 0.000 0.724 56 G HN 1.372 nan 8.290 nan 0.000 0.514 57 G N -1.008 107.810 108.800 0.029 0.000 2.528 57 G HA2 0.590 4.549 3.960 -0.001 0.000 0.289 57 G HA3 0.590 4.549 3.960 -0.001 0.000 0.289 57 G C -0.355 174.568 174.900 0.038 0.000 1.192 57 G CA 0.107 45.224 45.100 0.029 0.000 0.921 57 G HN 0.484 nan 8.290 nan 0.000 0.512 58 E N -0.718 119.500 120.200 0.029 0.000 2.176 58 E HA 0.602 4.951 4.350 -0.001 0.000 0.267 58 E C -0.521 176.136 176.600 0.094 0.000 0.893 58 E CA -0.715 55.727 56.400 0.071 0.000 0.761 58 E CB 1.541 31.282 29.700 0.068 0.000 1.133 58 E HN 0.732 nan 8.360 nan 0.000 0.409 59 A N 3.914 126.848 122.820 0.190 0.000 2.601 59 A HA 0.688 5.007 4.320 -0.001 0.000 0.291 59 A C -1.358 176.368 177.584 0.238 0.000 1.075 59 A CA -0.782 51.399 52.037 0.240 0.000 0.671 59 A CB 0.854 19.932 19.000 0.130 0.000 1.277 59 A HN 0.648 nan 8.150 nan 0.000 0.417 60 I N -2.412 118.295 120.570 0.227 0.000 2.969 60 I HA 0.932 5.102 4.170 -0.001 0.000 0.307 60 I C -0.241 175.946 176.117 0.118 0.000 1.149 60 I CA -1.187 60.185 61.300 0.120 0.000 1.008 60 I CB 2.287 40.298 38.000 0.018 0.000 1.232 60 I HN 1.010 nan 8.210 nan 0.000 0.435 61 A N 3.755 126.647 122.820 0.119 0.000 2.331 61 A HA 0.829 5.149 4.320 -0.001 0.000 0.320 61 A C -0.925 176.762 177.584 0.171 0.000 1.138 61 A CA -0.625 51.527 52.037 0.191 0.000 0.790 61 A CB 1.561 20.724 19.000 0.272 0.000 1.206 61 A HN 0.565 nan 8.150 nan 0.000 0.470 62 V N 2.826 122.758 119.914 0.029 0.000 2.531 62 V HA 0.353 4.473 4.120 -0.001 0.000 0.301 62 V C 0.183 175.946 176.094 -0.550 0.000 1.034 62 V CA -0.855 61.353 62.300 -0.153 0.000 0.865 62 V CB 1.728 33.479 31.823 -0.121 0.000 0.995 62 V HN 0.981 nan 8.190 nan 0.000 0.424 63 K N 2.808 122.760 120.400 -0.747 0.000 2.326 63 K HA 0.622 4.942 4.320 -0.001 0.000 0.275 63 K C 0.043 176.372 176.600 -0.452 0.000 1.018 63 K CA 0.316 56.002 56.287 -1.001 0.000 0.962 63 K CB 1.037 33.206 32.500 -0.552 0.000 0.953 63 K HN 1.034 nan 8.250 nan 0.000 0.475 64 G N 2.954 111.538 108.800 -0.360 0.000 2.476 64 G HA2 0.065 4.024 3.960 -0.001 0.000 0.309 64 G HA3 0.065 4.024 3.960 -0.001 0.000 0.309 64 G C -2.031 172.791 174.900 -0.130 0.000 1.575 64 G CA -0.714 44.269 45.100 -0.196 0.000 0.913 64 G HN 0.596 nan 8.290 nan 0.000 0.623 65 D N 2.085 122.433 120.400 -0.086 0.000 2.317 65 D HA 0.257 4.896 4.640 -0.001 0.000 0.234 65 D C 1.797 178.067 176.300 -0.049 0.000 1.112 65 D CA -0.301 53.668 54.000 -0.052 0.000 0.840 65 D CB 1.951 42.731 40.800 -0.033 0.000 1.078 65 D HN 0.524 nan 8.370 nan 0.000 0.486 66 V N 2.175 122.063 119.914 -0.043 0.000 3.241 66 V HA -0.098 4.021 4.120 -0.001 0.000 0.269 66 V C 1.552 177.630 176.094 -0.027 0.000 1.151 66 V CA 1.855 64.130 62.300 -0.041 0.000 1.158 66 V CB -1.321 30.480 31.823 -0.036 0.000 0.764 66 V HN 0.654 nan 8.190 nan 0.000 0.508 67 T N -2.465 112.078 114.554 -0.019 0.000 3.107 67 T HA 0.291 4.641 4.350 -0.001 0.000 0.249 67 T C 0.494 175.190 174.700 -0.006 0.000 1.096 67 T CA 0.200 62.297 62.100 -0.006 0.000 1.012 67 T CB 0.021 68.888 68.868 -0.001 0.000 0.977 67 T HN 0.317 nan 8.240 nan 0.000 0.527 68 V N 2.274 122.176 119.914 -0.019 0.000 2.328 68 V HA 0.310 4.429 4.120 -0.001 0.000 0.278 68 V C 1.446 177.521 176.094 -0.031 0.000 1.021 68 V CA -0.793 61.494 62.300 -0.021 0.000 0.838 68 V CB 1.216 33.023 31.823 -0.027 0.000 0.999 68 V HN 0.402 nan 8.190 nan 0.000 0.447 69 E N 3.481 123.667 120.200 -0.023 0.000 2.065 69 E HA -0.261 4.088 4.350 -0.001 0.000 0.201 69 E C 2.105 178.675 176.600 -0.051 0.000 1.016 69 E CA 2.163 58.542 56.400 -0.035 0.000 0.818 69 E CB 0.135 29.823 29.700 -0.019 0.000 0.749 69 E HN 0.882 nan 8.360 nan 0.000 0.453 70 S N 0.254 115.929 115.700 -0.042 0.000 2.419 70 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 70 S C 1.466 176.028 174.600 -0.062 0.000 1.016 70 S CA 1.430 59.601 58.200 -0.049 0.000 0.974 70 S CB -0.200 62.977 63.200 -0.038 0.000 0.786 70 S HN 0.235 nan 8.310 nan 0.000 0.492 71 D N 1.415 121.776 120.400 -0.064 0.000 2.149 71 D HA 0.024 4.664 4.640 -0.001 0.000 0.201 71 D C 2.031 178.275 176.300 -0.094 0.000 0.972 71 D CA 0.798 54.750 54.000 -0.080 0.000 0.835 71 D CB -0.385 40.368 40.800 -0.077 0.000 0.966 71 D HN 0.330 nan 8.370 nan 0.000 0.476 72 V N 0.822 120.681 119.914 -0.091 0.000 2.358 72 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 72 V C 2.416 178.437 176.094 -0.121 0.000 1.047 72 V CA 0.983 63.218 62.300 -0.108 0.000 1.035 72 V CB -0.310 31.446 31.823 -0.111 0.000 0.658 72 V HN 0.205 nan 8.190 nan 0.000 0.452 73 I N 0.676 121.180 120.570 -0.110 0.000 2.226 73 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 73 I C 2.532 178.583 176.117 -0.110 0.000 1.100 73 I CA 1.903 63.136 61.300 -0.111 0.000 1.374 73 I CB -0.548 37.398 38.000 -0.089 0.000 1.057 73 I HN 0.435 nan 8.210 nan 0.000 0.413 74 N N 1.273 119.914 118.700 -0.099 0.000 2.244 74 N HA -0.193 4.546 4.740 -0.001 0.000 0.183 74 N C 2.054 177.496 175.510 -0.113 0.000 1.016 74 N CA 1.056 54.048 53.050 -0.098 0.000 0.866 74 N CB 0.069 38.504 38.487 -0.088 0.000 0.980 74 N HN 0.195 nan 8.380 nan 0.000 0.430 75 L N 1.328 122.479 121.223 -0.120 0.000 2.017 75 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 75 L C 2.282 179.072 176.870 -0.133 0.000 1.073 75 L CA 1.334 56.100 54.840 -0.124 0.000 0.745 75 L CB -0.722 41.263 42.059 -0.124 0.000 0.894 75 L HN -0.054 nan 8.230 nan 0.000 0.432 76 V N -0.519 119.302 119.914 -0.155 0.000 2.358 76 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 76 V C 2.643 178.611 176.094 -0.210 0.000 1.047 76 V CA 1.544 63.725 62.300 -0.199 0.000 1.035 76 V CB -0.698 30.986 31.823 -0.231 0.000 0.658 76 V HN 0.502 nan 8.190 nan 0.000 0.452 77 Q N -0.120 119.578 119.800 -0.170 0.000 2.170 77 Q HA -0.121 4.219 4.340 -0.001 0.000 0.203 77 Q C 2.506 178.423 176.000 -0.139 0.000 0.976 77 Q CA 1.705 57.417 55.803 -0.152 0.000 0.858 77 Q CB -0.579 28.092 28.738 -0.112 0.000 0.907 77 Q HN 0.622 nan 8.270 nan 0.000 0.433 78 S N 0.989 116.612 115.700 -0.129 0.000 2.382 78 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 78 S C 1.980 176.498 174.600 -0.136 0.000 1.027 78 S CA 0.961 59.086 58.200 -0.125 0.000 0.991 78 S CB -0.154 62.978 63.200 -0.113 0.000 0.823 78 S HN 0.516 nan 8.310 nan 0.000 0.469 79 A N 1.538 124.290 122.820 -0.113 0.000 1.877 79 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 79 A C 2.051 179.601 177.584 -0.055 0.000 1.186 79 A CA 1.171 53.183 52.037 -0.042 0.000 0.620 79 A CB -0.682 18.298 19.000 -0.033 0.000 0.822 79 A HN 0.488 nan 8.150 nan 0.000 0.443 80 I N -0.657 119.828 120.570 -0.142 0.000 2.252 80 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 80 I C 2.530 178.597 176.117 -0.083 0.000 1.102 80 I CA 1.814 63.032 61.300 -0.136 0.000 1.385 80 I CB -0.238 37.624 38.000 -0.230 0.000 1.064 80 I HN 0.357 nan 8.210 nan 0.000 0.414 81 K N 0.846 121.181 120.400 -0.109 0.000 2.097 81 K HA -0.243 4.077 4.320 -0.001 0.000 0.205 81 K C 2.099 178.614 176.600 -0.142 0.000 1.050 81 K CA 1.590 57.816 56.287 -0.102 0.000 0.938 81 K CB 0.100 32.538 32.500 -0.103 0.000 0.718 81 K HN 0.092 nan 8.250 nan 0.000 0.442 82 E N -0.199 119.856 120.200 -0.241 0.000 2.051 82 E HA -0.077 4.272 4.350 -0.001 0.000 0.189 82 E C 1.101 177.417 176.600 -0.473 0.000 0.979 82 E CA 1.485 57.616 56.400 -0.450 0.000 0.803 82 E CB -0.046 29.210 29.700 -0.741 0.000 0.761 82 E HN 0.379 nan 8.360 nan 0.000 0.451 83 F N -1.449 118.482 119.950 -0.032 0.000 2.678 83 F HA 0.353 4.880 4.527 0.000 0.000 0.305 83 F C 1.551 177.344 175.800 -0.012 0.000 1.090 83 F CA 0.081 58.069 58.000 -0.020 0.000 1.272 83 F CB 1.158 40.145 39.000 -0.023 0.000 1.060 83 F HN 0.268 nan 8.300 nan 0.000 0.576 84 G N 1.447 110.311 108.800 0.107 0.000 2.205 84 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 84 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 84 G C 0.205 175.166 174.900 0.100 0.000 0.980 84 G CA 0.638 45.788 45.100 0.083 0.000 0.632 84 G HN 0.509 nan 8.290 nan 0.000 0.533 85 K N -2.033 118.429 120.400 0.104 0.000 2.680 85 K HA 0.797 5.117 4.320 -0.001 0.000 0.295 85 K C -1.915 174.712 176.600 0.045 0.000 1.052 85 K CA -1.211 55.154 56.287 0.129 0.000 0.863 85 K CB 1.239 33.852 32.500 0.189 0.000 1.549 85 K HN 0.878 nan 8.250 nan 0.000 0.391 86 L N 0.883 122.173 121.223 0.111 0.000 2.464 86 L HA 0.482 4.822 4.340 -0.001 0.000 0.266 86 L C -1.069 176.023 176.870 0.369 0.000 0.965 86 L CA 0.088 54.988 54.840 0.100 0.000 0.833 86 L CB 2.091 44.035 42.059 -0.191 0.000 1.296 86 L HN 0.854 nan 8.230 nan 0.000 0.405 87 D N 2.803 123.326 120.400 0.204 0.000 2.531 87 D HA 0.220 4.860 4.640 -0.001 0.000 0.263 87 D C -0.486 175.873 176.300 0.097 0.000 1.057 87 D CA 0.719 54.790 54.000 0.118 0.000 0.909 87 D CB 1.432 42.233 40.800 0.002 0.000 1.236 87 D HN 0.264 nan 8.370 nan 0.000 0.494 88 V N 2.162 122.114 119.914 0.064 0.000 2.577 88 V HA 0.368 4.487 4.120 -0.001 0.000 0.303 88 V C -0.828 175.258 176.094 -0.014 0.000 1.042 88 V CA -0.704 61.599 62.300 0.004 0.000 0.872 88 V CB 2.278 33.996 31.823 -0.174 0.000 0.998 88 V HN 0.001 nan 8.190 nan 0.000 0.423 89 M N 6.530 126.151 119.600 0.036 0.000 2.181 89 M HA 0.658 5.137 4.480 -0.001 0.000 0.323 89 M C -1.331 174.941 176.300 -0.047 0.000 1.004 89 M CA -0.144 55.136 55.300 -0.035 0.000 0.941 89 M CB 1.131 33.699 32.600 -0.053 0.000 1.579 89 M HN 0.543 nan 8.290 nan 0.000 0.427 90 I N 5.198 125.725 120.570 -0.071 0.000 2.382 90 I HA 0.346 4.516 4.170 -0.001 0.000 0.285 90 I C -0.469 175.628 176.117 -0.033 0.000 1.007 90 I CA -0.651 60.624 61.300 -0.042 0.000 1.142 90 I CB 1.287 39.263 38.000 -0.041 0.000 1.289 90 I HN 0.582 nan 8.210 nan 0.000 0.453 91 N N 6.428 125.114 118.700 -0.023 0.000 2.469 91 N HA 0.102 4.842 4.740 -0.001 0.000 0.239 91 N C 0.332 175.840 175.510 -0.004 0.000 1.053 91 N CA 0.022 53.058 53.050 -0.023 0.000 0.937 91 N CB 1.223 39.694 38.487 -0.027 0.000 1.163 91 N HN 0.657 nan 8.380 nan 0.000 0.509 92 N N 1.463 120.165 118.700 0.003 0.000 2.317 92 N HA 0.006 4.746 4.740 -0.001 0.000 0.199 92 N C 0.039 175.565 175.510 0.027 0.000 1.145 92 N CA -0.180 52.883 53.050 0.023 0.000 0.882 92 N CB 0.602 39.111 38.487 0.036 0.000 1.113 92 N HN 0.383 nan 8.380 nan 0.000 0.486 93 A N 0.554 123.383 122.820 0.016 0.000 2.531 93 A HA 0.511 4.830 4.320 -0.001 0.000 0.236 93 A C 0.584 178.184 177.584 0.027 0.000 1.062 93 A CA 0.787 52.836 52.037 0.020 0.000 0.760 93 A CB -0.115 18.888 19.000 0.005 0.000 0.995 93 A HN 0.422 nan 8.150 nan 0.000 0.501 94 G N -0.100 108.726 108.800 0.044 0.000 2.523 94 G HA2 0.635 4.594 3.960 -0.001 0.000 0.291 94 G HA3 0.635 4.594 3.960 -0.001 0.000 0.291 94 G C -1.097 173.852 174.900 0.082 0.000 1.450 94 G CA -0.119 45.020 45.100 0.064 0.000 0.790 94 G HN 1.836 nan 8.290 nan 0.000 0.496 95 L N -2.121 119.163 121.223 0.101 0.000 2.568 95 L HA 1.044 5.383 4.340 -0.001 0.000 0.257 95 L C -1.123 175.813 176.870 0.110 0.000 1.024 95 L CA -1.071 53.817 54.840 0.081 0.000 0.854 95 L CB 2.559 44.638 42.059 0.034 0.000 1.460 95 L HN 0.880 nan 8.230 nan 0.000 0.409 96 E N 0.876 121.111 120.200 0.059 0.000 2.390 96 E HA 0.519 4.868 4.350 -0.001 0.000 0.280 96 E C -2.103 174.563 176.600 0.109 0.000 0.992 96 E CA -0.921 55.510 56.400 0.051 0.000 0.790 96 E CB 2.338 31.987 29.700 -0.085 0.000 1.248 96 E HN 0.824 nan 8.360 nan 0.000 0.447 97 N N 0.639 119.449 118.700 0.183 0.000 2.431 97 N HA 0.303 5.043 4.740 -0.001 0.000 0.275 97 N C -3.271 172.115 175.510 -0.208 0.000 1.091 97 N CA -1.491 51.609 53.050 0.084 0.000 0.922 97 N CB 2.573 41.097 38.487 0.061 0.000 1.666 97 N HN 0.302 nan 8.380 nan 0.000 0.484 98 P HA 0.363 nan 4.420 nan 0.000 0.286 98 P C -0.873 176.105 177.300 -0.536 0.000 1.269 98 P CA -0.327 62.169 63.100 -1.006 0.000 0.787 98 P CB 1.373 32.570 31.700 -0.837 0.000 0.920 99 V N 1.819 121.404 119.914 -0.548 0.000 2.852 99 V HA 0.141 4.260 4.120 -0.001 0.000 0.300 99 V C 0.237 176.131 176.094 -0.332 0.000 1.205 99 V CA -0.721 61.365 62.300 -0.357 0.000 0.940 99 V CB 1.904 33.550 31.823 -0.295 0.000 1.047 99 V HN 0.463 nan 8.190 nan 0.000 0.429 100 S N 2.149 117.692 115.700 -0.261 0.000 2.552 100 S HA 0.055 4.525 4.470 -0.001 0.000 0.289 100 S C 1.497 175.972 174.600 -0.209 0.000 1.304 100 S CA 0.212 58.292 58.200 -0.200 0.000 1.063 100 S CB 1.038 64.119 63.200 -0.197 0.000 0.848 100 S HN 0.881 nan 8.310 nan 0.000 0.499 101 S N 2.336 117.981 115.700 -0.091 0.000 2.374 101 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 101 S C 1.871 176.440 174.600 -0.051 0.000 1.037 101 S CA 1.599 59.765 58.200 -0.056 0.000 1.024 101 S CB -0.484 62.730 63.200 0.023 0.000 0.861 101 S HN 0.952 nan 8.310 nan 0.000 0.456 102 H N 0.510 119.538 119.070 -0.070 0.000 2.559 102 H HA 0.202 4.757 4.556 -0.001 0.000 0.273 102 H C 0.872 176.158 175.328 -0.069 0.000 1.000 102 H CA 0.907 56.915 56.048 -0.067 0.000 1.195 102 H CB -0.197 29.535 29.762 -0.051 0.000 1.368 102 H HN 0.485 nan 8.280 nan 0.000 0.592 103 E N 0.197 120.105 120.200 -0.485 0.000 2.526 103 E HA 0.143 4.492 4.350 -0.001 0.000 0.208 103 E C 0.255 176.724 176.600 -0.217 0.000 0.997 103 E CA -0.394 55.783 56.400 -0.371 0.000 0.961 103 E CB 0.654 30.079 29.700 -0.458 0.000 1.030 103 E HN 0.275 nan 8.360 nan 0.000 0.483 104 M N 2.542 122.029 119.600 -0.188 0.000 2.217 104 M HA 0.070 4.549 4.480 -0.001 0.000 0.352 104 M C 0.208 176.461 176.300 -0.078 0.000 1.376 104 M CA -0.108 55.110 55.300 -0.137 0.000 1.107 104 M CB 0.564 33.080 32.600 -0.141 0.000 1.723 104 M HN -0.066 nan 8.290 nan 0.000 0.461 105 S N 4.719 120.394 115.700 -0.043 0.000 2.603 105 S HA 0.155 4.625 4.470 -0.001 0.000 0.268 105 S C 0.970 175.598 174.600 0.046 0.000 1.317 105 S CA -0.903 57.291 58.200 -0.010 0.000 1.012 105 S CB 1.094 64.293 63.200 -0.001 0.000 0.926 105 S HN 0.970 nan 8.310 nan 0.000 0.539 106 L N 1.502 122.746 121.223 0.035 0.000 2.131 106 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 106 L C 2.824 179.792 176.870 0.164 0.000 1.092 106 L CA 1.606 56.496 54.840 0.083 0.000 0.759 106 L CB -0.660 41.418 42.059 0.032 0.000 0.903 106 L HN 0.997 nan 8.230 nan 0.000 0.435 107 S N -0.258 115.505 115.700 0.105 0.000 2.356 107 S HA -0.227 4.242 4.470 -0.001 0.000 0.223 107 S C 1.544 176.223 174.600 0.131 0.000 1.032 107 S CA 1.866 60.126 58.200 0.101 0.000 1.005 107 S CB -0.159 63.076 63.200 0.059 0.000 0.867 107 S HN 0.479 nan 8.310 nan 0.000 0.449 108 D N 0.459 120.942 120.400 0.139 0.000 2.117 108 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 108 D C 1.537 178.019 176.300 0.304 0.000 0.982 108 D CA 0.898 55.004 54.000 0.178 0.000 0.828 108 D CB -0.517 40.359 40.800 0.127 0.000 0.967 108 D HN 0.606 nan 8.370 nan 0.000 0.464 109 W N 1.969 123.338 121.300 0.114 0.000 2.333 109 W HA -0.189 4.470 4.660 -0.001 0.000 0.316 109 W C 1.492 178.087 176.519 0.128 0.000 1.215 109 W CA 1.035 58.471 57.345 0.150 0.000 1.278 109 W CB -0.409 29.086 29.460 0.059 0.000 1.154 109 W HN -0.068 nan 8.180 nan 0.000 0.486 110 N N 1.010 119.873 118.700 0.271 0.000 2.166 110 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 110 N C 1.773 177.291 175.510 0.013 0.000 1.019 110 N CA 1.849 54.972 53.050 0.121 0.000 0.856 110 N CB -0.765 37.825 38.487 0.171 0.000 0.993 110 N HN 0.311 nan 8.380 nan 0.000 0.426 111 K N 0.947 121.373 120.400 0.043 0.000 2.032 111 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 111 K C 1.778 178.353 176.600 -0.043 0.000 1.048 111 K CA 1.062 57.357 56.287 0.014 0.000 0.927 111 K CB 0.025 32.549 32.500 0.039 0.000 0.712 111 K HN -0.089 nan 8.250 nan 0.000 0.441 112 V N 1.635 121.495 119.914 -0.089 0.000 2.379 112 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 112 V C 2.360 178.319 176.094 -0.224 0.000 1.044 112 V CA 1.193 63.380 62.300 -0.188 0.000 1.036 112 V CB -0.305 31.283 31.823 -0.392 0.000 0.664 112 V HN 0.332 nan 8.190 nan 0.000 0.453 113 I N 0.346 120.731 120.570 -0.309 0.000 2.179 113 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 113 I C 2.304 178.335 176.117 -0.143 0.000 1.088 113 I CA 1.654 62.774 61.300 -0.301 0.000 1.357 113 I CB -1.289 36.472 38.000 -0.398 0.000 1.051 113 I HN 0.334 nan 8.210 nan 0.000 0.409 114 D N 0.543 120.888 120.400 -0.090 0.000 2.123 114 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 114 D C 2.204 178.487 176.300 -0.029 0.000 0.992 114 D CA 1.662 55.643 54.000 -0.033 0.000 0.833 114 D CB -0.222 40.573 40.800 -0.008 0.000 0.954 114 D HN 0.280 nan 8.370 nan 0.000 0.455 115 T N 0.734 115.262 114.554 -0.043 0.000 2.770 115 T HA -0.053 4.296 4.350 -0.001 0.000 0.258 115 T C 1.623 176.299 174.700 -0.039 0.000 1.039 115 T CA 0.875 62.956 62.100 -0.031 0.000 1.143 115 T CB -0.179 68.675 68.868 -0.024 0.000 0.866 115 T HN 0.026 nan 8.240 nan 0.000 0.428 116 N N 0.919 119.576 118.700 -0.072 0.000 2.216 116 N HA 0.051 4.791 4.740 -0.001 0.000 0.183 116 N C 1.526 176.985 175.510 -0.085 0.000 1.017 116 N CA 0.585 53.579 53.050 -0.093 0.000 0.861 116 N CB -0.291 38.093 38.487 -0.171 0.000 0.986 116 N HN 0.191 nan 8.380 nan 0.000 0.428 117 L N -0.201 120.973 121.223 -0.082 0.000 2.356 117 L HA 0.205 4.544 4.340 -0.001 0.000 0.193 117 L C 1.799 178.684 176.870 0.025 0.000 1.087 117 L CA 1.430 56.242 54.840 -0.046 0.000 0.817 117 L CB -1.010 41.001 42.059 -0.080 0.000 1.035 117 L HN -0.042 nan 8.230 nan 0.000 0.482 118 T N -0.125 114.445 114.554 0.026 0.000 2.788 118 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 118 T C 1.656 176.431 174.700 0.124 0.000 1.044 118 T CA 1.220 63.385 62.100 0.109 0.000 1.139 118 T CB -0.842 68.069 68.868 0.071 0.000 0.867 118 T HN 0.563 nan 8.240 nan 0.000 0.454 119 G N 1.090 109.916 108.800 0.044 0.000 2.418 119 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.217 119 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.217 119 G C 1.792 176.694 174.900 0.003 0.000 1.158 119 G CA 0.835 45.942 45.100 0.013 0.000 0.771 119 G HN 0.582 nan 8.290 nan 0.000 0.545 120 A N 0.288 123.121 122.820 0.021 0.000 1.968 120 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 120 A C 2.109 179.718 177.584 0.040 0.000 1.169 120 A CA 1.449 53.494 52.037 0.013 0.000 0.638 120 A CB -0.464 18.544 19.000 0.014 0.000 0.812 120 A HN 0.428 nan 8.150 nan 0.000 0.446 121 F N 0.820 120.747 119.950 -0.039 0.000 2.102 121 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 121 F C 1.801 177.577 175.800 -0.041 0.000 1.105 121 F CA 1.579 59.560 58.000 -0.032 0.000 1.239 121 F CB -0.484 38.503 39.000 -0.022 0.000 0.991 121 F HN 0.135 nan 8.300 nan 0.000 0.474 122 L N 0.192 121.222 121.223 -0.322 0.000 2.012 122 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 122 L C 2.833 179.501 176.870 -0.338 0.000 1.073 122 L CA 1.489 56.078 54.840 -0.420 0.000 0.748 122 L CB -1.642 40.317 42.059 -0.167 0.000 0.891 122 L HN 0.379 nan 8.230 nan 0.000 0.431 123 G N -1.088 107.583 108.800 -0.214 0.000 2.418 123 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 123 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 123 G C 1.735 176.505 174.900 -0.218 0.000 1.158 123 G CA 0.919 45.908 45.100 -0.185 0.000 0.771 123 G HN 0.345 nan 8.290 nan 0.000 0.545 124 S N -0.177 115.400 115.700 -0.204 0.000 2.368 124 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 124 S C 2.245 176.679 174.600 -0.278 0.000 1.029 124 S CA 1.057 59.146 58.200 -0.185 0.000 0.988 124 S CB -0.204 62.946 63.200 -0.084 0.000 0.838 124 S HN 0.444 nan 8.310 nan 0.000 0.462 125 R N 1.193 121.446 120.500 -0.411 0.000 2.083 125 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 125 R C 1.950 178.051 176.300 -0.332 0.000 1.137 125 R CA 1.428 57.272 56.100 -0.427 0.000 0.951 125 R CB -0.167 29.710 30.300 -0.705 0.000 0.851 125 R HN 0.254 nan 8.270 nan 0.000 0.434 126 E N 0.239 120.247 120.200 -0.320 0.000 2.106 126 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 126 E C 1.840 178.254 176.600 -0.310 0.000 0.984 126 E CA 1.266 57.508 56.400 -0.263 0.000 0.806 126 E CB -0.256 29.305 29.700 -0.232 0.000 0.750 126 E HN 0.464 nan 8.360 nan 0.000 0.458 127 A N 1.166 123.749 122.820 -0.394 0.000 1.873 127 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 127 A C 2.347 179.375 177.584 -0.926 0.000 1.186 127 A CA 1.058 52.701 52.037 -0.656 0.000 0.616 127 A CB -0.633 18.027 19.000 -0.567 0.000 0.823 127 A HN 0.168 nan 8.150 nan 0.000 0.442 128 I N -0.454 119.775 120.570 -0.568 0.000 2.315 128 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 128 I C 2.526 178.450 176.117 -0.322 0.000 1.117 128 I CA 1.715 62.760 61.300 -0.424 0.000 1.404 128 I CB -0.236 37.458 38.000 -0.510 0.000 1.071 128 I HN 0.400 nan 8.210 nan 0.000 0.419 129 K N 0.737 120.976 120.400 -0.268 0.000 2.063 129 K HA -0.282 4.038 4.320 -0.001 0.000 0.208 129 K C 2.410 178.953 176.600 -0.095 0.000 1.048 129 K CA 1.870 58.070 56.287 -0.146 0.000 0.928 129 K CB -0.331 32.099 32.500 -0.117 0.000 0.713 129 K HN 0.262 nan 8.250 nan 0.000 0.442 130 Y N 0.584 120.731 120.300 -0.255 0.000 2.145 130 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 130 Y C 1.656 177.539 175.900 -0.027 0.000 1.145 130 Y CA 1.698 59.691 58.100 -0.179 0.000 1.148 130 Y CB -0.567 37.730 38.460 -0.271 0.000 0.981 130 Y HN 0.056 nan 8.280 nan 0.000 0.507 131 F N -0.974 118.828 119.950 -0.247 0.000 2.095 131 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 131 F C 2.366 178.013 175.800 -0.255 0.000 1.104 131 F CA 1.082 58.899 58.000 -0.305 0.000 1.232 131 F CB -0.597 38.314 39.000 -0.149 0.000 0.987 131 F HN -0.069 nan 8.300 nan 0.000 0.475 132 V N 0.234 120.159 119.914 0.019 0.000 2.307 132 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 132 V C 1.886 177.960 176.094 -0.032 0.000 1.045 132 V CA 1.943 64.250 62.300 0.012 0.000 1.024 132 V CB -0.610 31.238 31.823 0.042 0.000 0.651 132 V HN 0.337 nan 8.190 nan 0.000 0.449 133 E N 0.263 120.422 120.200 -0.069 0.000 2.338 133 E HA -0.101 4.249 4.350 -0.001 0.000 0.197 133 E C 1.040 177.578 176.600 -0.102 0.000 1.007 133 E CA 0.735 57.096 56.400 -0.066 0.000 0.849 133 E CB -0.086 29.586 29.700 -0.047 0.000 0.774 133 E HN 0.607 nan 8.360 nan 0.000 0.506 134 N N 0.858 119.444 118.700 -0.191 0.000 2.200 134 N HA -0.008 4.731 4.740 -0.001 0.000 0.224 134 N C -0.815 174.607 175.510 -0.146 0.000 1.179 134 N CA 0.117 53.046 53.050 -0.201 0.000 0.877 134 N CB 0.910 39.164 38.487 -0.388 0.000 1.072 134 N HN -0.067 nan 8.380 nan 0.000 0.519 135 D N 1.117 121.456 120.400 -0.101 0.000 2.708 135 D HA -0.176 4.464 4.640 -0.001 0.000 0.236 135 D C -0.266 175.979 176.300 -0.092 0.000 1.146 135 D CA 0.830 54.788 54.000 -0.070 0.000 0.662 135 D CB -1.367 39.404 40.800 -0.049 0.000 1.059 135 D HN 0.455 nan 8.370 nan 0.000 0.428 136 I N 0.210 120.706 120.570 -0.124 0.000 2.359 136 I HA 0.114 4.283 4.170 -0.001 0.000 0.294 136 I C 1.113 177.068 176.117 -0.270 0.000 0.987 136 I CA -0.657 60.542 61.300 -0.167 0.000 1.225 136 I CB 1.332 39.244 38.000 -0.146 0.000 1.366 136 I HN -0.298 nan 8.210 nan 0.000 0.466 137 K N 5.484 125.726 120.400 -0.263 0.000 2.502 137 K HA 0.237 4.556 4.320 -0.001 0.000 0.244 137 K C 0.493 176.809 176.600 -0.473 0.000 1.249 137 K CA -0.277 55.836 56.287 -0.290 0.000 1.193 137 K CB 0.286 32.685 32.500 -0.168 0.000 1.674 137 K HN 0.811 nan 8.250 nan 0.000 0.302 138 G N 0.142 108.349 108.800 -0.989 0.000 2.563 138 G HA2 0.183 4.142 3.960 -0.001 0.000 0.283 138 G HA3 0.183 4.142 3.960 -0.001 0.000 0.283 138 G C -0.519 173.951 174.900 -0.716 0.000 1.309 138 G CA -0.141 44.171 45.100 -1.313 0.000 1.022 138 G HN 0.251 nan 8.290 nan 0.000 0.501 139 T N -1.965 112.385 114.554 -0.339 0.000 2.916 139 T HA 0.515 4.864 4.350 -0.001 0.000 0.305 139 T C -1.274 173.494 174.700 0.113 0.000 1.119 139 T CA -0.434 61.625 62.100 -0.067 0.000 1.008 139 T CB 1.713 70.525 68.868 -0.093 0.000 1.129 139 T HN 0.425 nan 8.240 nan 0.000 0.480 140 V N 5.221 125.192 119.914 0.095 0.000 2.540 140 V HA 0.604 4.723 4.120 -0.001 0.000 0.302 140 V C -0.455 175.656 176.094 0.027 0.000 1.035 140 V CA -0.743 61.602 62.300 0.076 0.000 0.873 140 V CB 1.596 33.460 31.823 0.069 0.000 0.992 140 V HN 0.789 nan 8.190 nan 0.000 0.428 141 I N 4.646 125.224 120.570 0.014 0.000 2.389 141 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 141 I C -0.527 175.594 176.117 0.007 0.000 0.999 141 I CA -0.476 60.831 61.300 0.013 0.000 1.129 141 I CB 1.766 39.785 38.000 0.032 0.000 1.288 141 I HN 0.526 nan 8.210 nan 0.000 0.444 142 N N 6.235 124.935 118.700 -0.000 0.000 2.400 142 N HA 0.369 5.108 4.740 -0.001 0.000 0.288 142 N C -0.720 174.785 175.510 -0.008 0.000 1.024 142 N CA -0.695 52.352 53.050 -0.005 0.000 0.894 142 N CB 2.059 40.541 38.487 -0.007 0.000 1.173 142 N HN 0.448 nan 8.380 nan 0.000 0.487 143 M N 1.969 121.569 119.600 0.001 0.000 2.193 143 M HA 0.165 4.645 4.480 -0.001 0.000 0.342 143 M C 0.592 176.890 176.300 -0.003 0.000 1.413 143 M CA 0.257 55.563 55.300 0.009 0.000 1.191 143 M CB -0.019 32.600 32.600 0.032 0.000 1.633 143 M HN 0.459 nan 8.290 nan 0.000 0.458 144 S N 2.599 118.290 115.700 -0.016 0.000 3.006 144 S HA 0.836 5.305 4.470 -0.001 0.000 0.225 144 S C -0.421 174.201 174.600 0.036 0.000 1.097 144 S CA -0.034 58.153 58.200 -0.022 0.000 1.260 144 S CB 0.631 63.799 63.200 -0.054 0.000 1.085 144 S HN 0.826 nan 8.310 nan 0.000 0.568 145 S N -1.410 114.329 115.700 0.064 0.000 2.611 145 S HA 0.253 4.722 4.470 -0.001 0.000 0.270 145 S C 0.467 175.154 174.600 0.146 0.000 1.131 145 S CA -0.032 58.241 58.200 0.121 0.000 0.826 145 S CB 0.647 64.006 63.200 0.265 0.000 1.095 145 S HN 1.131 nan 8.310 nan 0.000 0.461 146 V N 0.890 120.806 119.914 0.003 0.000 2.867 146 V HA 0.038 4.157 4.120 -0.001 0.000 0.260 146 V C 1.433 177.376 176.094 -0.251 0.000 1.099 146 V CA 2.053 64.282 62.300 -0.117 0.000 1.122 146 V CB -1.582 29.976 31.823 -0.442 0.000 0.708 146 V HN 0.875 nan 8.190 nan 0.000 0.490 147 H N 1.391 120.453 119.070 -0.014 0.000 2.566 147 H HA 0.113 4.669 4.556 -0.001 0.000 0.280 147 H C 1.924 177.305 175.328 0.089 0.000 1.042 147 H CA 0.784 56.838 56.048 0.011 0.000 1.168 147 H CB 0.031 29.822 29.762 0.049 0.000 1.340 147 H HN 0.804 nan 8.280 nan 0.000 0.597 148 E N 0.107 120.407 120.200 0.167 0.000 2.474 148 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 148 E C 1.673 178.360 176.600 0.145 0.000 1.041 148 E CA 0.319 56.803 56.400 0.140 0.000 0.874 148 E CB 0.420 30.189 29.700 0.115 0.000 0.914 148 E HN 0.306 nan 8.360 nan 0.000 0.498 149 K N 0.512 120.978 120.400 0.110 0.000 2.485 149 K HA 0.250 4.569 4.320 -0.001 0.000 0.200 149 K C 0.164 176.747 176.600 -0.028 0.000 1.352 149 K CA -0.158 56.147 56.287 0.031 0.000 0.953 149 K CB 0.690 33.152 32.500 -0.063 0.000 1.387 149 K HN 0.022 nan 8.250 nan 0.000 0.512 150 I N 4.540 125.059 120.570 -0.086 0.000 2.352 150 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 150 I C -2.303 173.939 176.117 0.209 0.000 1.036 150 I CA -2.416 58.846 61.300 -0.063 0.000 1.336 150 I CB 1.253 39.087 38.000 -0.277 0.000 1.407 150 I HN 0.040 nan 8.210 nan 0.000 0.497 151 P HA -0.067 nan 4.420 nan 0.000 0.269 151 P C -1.051 176.491 177.300 0.403 0.000 1.217 151 P CA -0.026 63.240 63.100 0.278 0.000 0.783 151 P CB 0.357 32.182 31.700 0.208 0.000 0.898 152 W N 3.614 125.000 121.300 0.144 0.000 2.451 152 W HA 0.344 5.003 4.660 -0.001 0.000 0.285 152 W C -2.756 173.864 176.519 0.170 0.000 1.024 152 W CA -2.610 54.770 57.345 0.059 0.000 1.421 152 W CB -0.028 29.259 29.460 -0.289 0.000 1.319 152 W HN 0.287 nan 8.180 nan 0.000 0.366 153 P HA 0.033 nan 4.420 nan 0.000 0.265 153 P C 0.287 177.583 177.300 -0.007 0.000 1.187 153 P CA 0.709 63.894 63.100 0.141 0.000 0.766 153 P CB 0.747 32.532 31.700 0.143 0.000 0.820 154 L N 1.029 122.170 121.223 -0.136 0.000 4.610 154 L HA -0.219 4.120 4.340 -0.001 0.000 0.397 154 L C 0.350 176.751 176.870 -0.781 0.000 0.806 154 L CA 1.517 56.091 54.840 -0.442 0.000 2.169 154 L CB -2.198 39.547 42.059 -0.522 0.000 1.402 154 L HN 0.436 nan 8.230 nan 0.000 0.603 155 F N -2.115 117.655 119.950 -0.301 0.000 2.688 155 F HA 0.464 4.990 4.527 -0.001 0.000 0.376 155 F C 1.179 177.104 175.800 0.209 0.000 1.428 155 F CA 0.091 58.007 58.000 -0.139 0.000 1.156 155 F CB 0.640 39.214 39.000 -0.710 0.000 1.141 155 F HN -0.177 nan 8.300 nan 0.000 0.521 156 V N 1.128 121.188 119.914 0.243 0.000 2.490 156 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 156 V C 2.659 179.024 176.094 0.453 0.000 1.061 156 V CA 2.658 65.161 62.300 0.337 0.000 1.064 156 V CB -0.375 31.607 31.823 0.265 0.000 0.670 156 V HN 0.643 nan 8.190 nan 0.000 0.461 157 H N -1.504 117.695 119.070 0.215 0.000 2.357 157 H HA -0.189 4.366 4.556 -0.001 0.000 0.301 157 H C 2.089 177.359 175.328 -0.096 0.000 1.082 157 H CA 2.062 58.010 56.048 -0.166 0.000 1.342 157 H CB -1.561 28.096 29.762 -0.175 0.000 1.389 157 H HN 0.556 nan 8.280 nan 0.000 0.511 158 Y N 1.838 122.241 120.300 0.173 0.000 2.163 158 Y HA -0.045 4.505 4.550 -0.001 0.000 0.288 158 Y C 2.897 178.900 175.900 0.172 0.000 1.136 158 Y CA 1.913 60.056 58.100 0.071 0.000 1.147 158 Y CB -0.623 37.961 38.460 0.206 0.000 0.987 158 Y HN 0.295 nan 8.280 nan 0.000 0.509 159 A N 0.441 123.527 122.820 0.444 0.000 1.902 159 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 159 A C 2.392 180.066 177.584 0.150 0.000 1.181 159 A CA 1.992 54.230 52.037 0.335 0.000 0.623 159 A CB -1.523 17.718 19.000 0.402 0.000 0.818 159 A HN 0.600 nan 8.150 nan 0.000 0.443 160 A N 0.256 123.154 122.820 0.129 0.000 1.933 160 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 160 A C 2.520 180.074 177.584 -0.050 0.000 1.175 160 A CA 2.342 54.422 52.037 0.072 0.000 0.628 160 A CB -0.968 18.101 19.000 0.114 0.000 0.814 160 A HN 1.033 nan 8.150 nan 0.000 0.444 161 S N -0.359 115.244 115.700 -0.163 0.000 2.383 161 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 161 S C 1.802 176.295 174.600 -0.178 0.000 1.026 161 S CA 1.371 59.444 58.200 -0.211 0.000 0.981 161 S CB -0.201 62.819 63.200 -0.298 0.000 0.818 161 S HN 0.445 nan 8.310 nan 0.000 0.472 162 K N 1.270 121.548 120.400 -0.203 0.000 2.186 162 K HA 0.192 4.511 4.320 -0.001 0.000 0.202 162 K C 2.375 178.954 176.600 -0.035 0.000 1.052 162 K CA 1.063 57.264 56.287 -0.145 0.000 0.965 162 K CB -1.237 31.160 32.500 -0.171 0.000 0.746 162 K HN 0.519 nan 8.250 nan 0.000 0.457 163 G N 0.962 109.767 108.800 0.007 0.000 2.408 163 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 163 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 163 G C 1.644 176.558 174.900 0.023 0.000 1.150 163 G CA 1.010 46.136 45.100 0.043 0.000 0.776 163 G HN 0.404 nan 8.290 nan 0.000 0.542 164 G N 0.559 109.361 108.800 0.003 0.000 2.408 164 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 164 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 164 G C 1.743 176.638 174.900 -0.009 0.000 1.150 164 G CA 0.958 46.056 45.100 -0.003 0.000 0.776 164 G HN 0.418 nan 8.290 nan 0.000 0.542 165 M N 0.307 119.893 119.600 -0.024 0.000 2.159 165 M HA 0.005 4.484 4.480 -0.001 0.000 0.263 165 M C 2.473 178.770 176.300 -0.005 0.000 1.063 165 M CA 1.893 57.183 55.300 -0.017 0.000 1.110 165 M CB -0.150 32.424 32.600 -0.043 0.000 1.374 165 M HN 0.254 nan 8.290 nan 0.000 0.411 166 K N 0.280 120.678 120.400 -0.003 0.000 2.009 166 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 166 K C 1.838 178.445 176.600 0.012 0.000 1.049 166 K CA 1.406 57.694 56.287 0.003 0.000 0.929 166 K CB -0.179 32.334 32.500 0.022 0.000 0.714 166 K HN 0.344 nan 8.250 nan 0.000 0.440 167 L N 1.142 122.376 121.223 0.017 0.000 2.141 167 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 167 L C 2.456 179.340 176.870 0.023 0.000 1.094 167 L CA 1.367 56.219 54.840 0.019 0.000 0.763 167 L CB -0.825 41.245 42.059 0.019 0.000 0.908 167 L HN 0.503 nan 8.230 nan 0.000 0.437 168 M N -0.798 118.817 119.600 0.025 0.000 2.099 168 M HA -0.214 4.265 4.480 -0.001 0.000 0.262 168 M C 2.127 178.465 176.300 0.064 0.000 1.067 168 M CA 1.894 57.222 55.300 0.048 0.000 1.124 168 M CB -0.128 32.506 32.600 0.057 0.000 1.353 168 M HN 0.091 nan 8.290 nan 0.000 0.410 169 T N 0.933 115.513 114.554 0.044 0.000 2.708 169 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 169 T C 1.486 176.209 174.700 0.039 0.000 1.037 169 T CA 1.957 64.081 62.100 0.040 0.000 1.146 169 T CB -0.327 68.547 68.868 0.011 0.000 0.865 169 T HN 0.543 nan 8.240 nan 0.000 0.435 170 E N 0.302 120.517 120.200 0.025 0.000 2.110 170 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 170 E C 2.409 179.026 176.600 0.029 0.000 0.988 170 E CA 1.282 57.693 56.400 0.019 0.000 0.804 170 E CB -0.190 29.517 29.700 0.012 0.000 0.745 170 E HN 0.381 nan 8.360 nan 0.000 0.458 171 T N 1.510 116.088 114.554 0.040 0.000 2.737 171 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 171 T C 1.959 176.704 174.700 0.076 0.000 1.038 171 T CA 0.754 62.880 62.100 0.043 0.000 1.144 171 T CB -0.148 68.746 68.868 0.045 0.000 0.866 171 T HN 0.079 nan 8.240 nan 0.000 0.434 172 L N 0.778 122.078 121.223 0.129 0.000 2.083 172 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 172 L C 3.046 180.051 176.870 0.225 0.000 1.083 172 L CA 1.124 56.108 54.840 0.240 0.000 0.752 172 L CB -0.695 41.492 42.059 0.214 0.000 0.899 172 L HN 0.239 nan 8.230 nan 0.000 0.433 173 A N 0.083 122.973 122.820 0.117 0.000 1.902 173 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 173 A C 2.209 179.820 177.584 0.046 0.000 1.181 173 A CA 1.743 53.826 52.037 0.077 0.000 0.623 173 A CB -0.636 18.381 19.000 0.028 0.000 0.818 173 A HN 0.323 nan 8.150 nan 0.000 0.443 174 L N -0.076 121.158 121.223 0.018 0.000 2.056 174 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 174 L C 2.231 179.063 176.870 -0.064 0.000 1.078 174 L CA 2.597 57.425 54.840 -0.021 0.000 0.749 174 L CB -0.666 41.378 42.059 -0.024 0.000 0.901 174 L HN 0.585 nan 8.230 nan 0.000 0.433 175 E N -1.508 118.631 120.200 -0.100 0.000 2.110 175 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 175 E C 1.124 177.400 176.600 -0.540 0.000 0.988 175 E CA 1.513 57.717 56.400 -0.328 0.000 0.804 175 E CB -0.120 29.336 29.700 -0.407 0.000 0.745 175 E HN 0.689 nan 8.360 nan 0.000 0.458 176 Y N -1.306 119.003 120.300 0.015 0.000 2.507 176 Y HA 0.384 4.934 4.550 -0.001 0.000 0.254 176 Y C 1.596 177.495 175.900 -0.001 0.000 1.171 176 Y CA 0.073 58.183 58.100 0.016 0.000 1.238 176 Y CB 0.493 38.976 38.460 0.038 0.000 1.148 176 Y HN 0.102 nan 8.280 nan 0.000 0.525 177 A N 1.114 123.969 122.820 0.058 0.000 1.908 177 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 177 A C -0.214 177.379 177.584 0.016 0.000 1.181 177 A CA 1.466 53.517 52.037 0.023 0.000 0.627 177 A CB -1.518 17.472 19.000 -0.016 0.000 0.818 177 A HN 0.262 nan 8.150 nan 0.000 0.445 178 P HA -0.105 nan 4.420 nan 0.000 0.221 178 P C 0.832 178.144 177.300 0.019 0.000 1.145 178 P CA 1.186 64.288 63.100 0.003 0.000 0.795 178 P CB 0.012 31.702 31.700 -0.016 0.000 0.775 179 K N -1.796 118.633 120.400 0.048 0.000 2.387 179 K HA 0.268 4.588 4.320 -0.001 0.000 0.198 179 K C 1.043 177.654 176.600 0.019 0.000 1.022 179 K CA 0.524 56.842 56.287 0.051 0.000 1.128 179 K CB -0.125 32.444 32.500 0.114 0.000 0.853 179 K HN 0.073 nan 8.250 nan 0.000 0.523 180 G N 1.942 110.748 108.800 0.011 0.000 2.148 180 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 180 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 180 G C 0.064 174.932 174.900 -0.054 0.000 0.981 180 G CA -0.173 44.913 45.100 -0.023 0.000 0.670 180 G HN 0.264 nan 8.290 nan 0.000 0.528 181 I N 1.094 121.656 120.570 -0.013 0.000 2.312 181 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 181 I C 0.912 177.029 176.117 0.001 0.000 1.031 181 I CA -0.578 60.701 61.300 -0.035 0.000 1.293 181 I CB 0.794 38.827 38.000 0.056 0.000 1.403 181 I HN 0.031 nan 8.210 nan 0.000 0.484 182 R N 5.142 125.615 120.500 -0.045 0.000 2.368 182 R HA 0.673 5.013 4.340 -0.001 0.000 0.302 182 R C -1.124 175.174 176.300 -0.003 0.000 1.002 182 R CA -0.656 55.425 56.100 -0.032 0.000 0.929 182 R CB 1.855 32.113 30.300 -0.071 0.000 1.073 182 R HN 0.343 nan 8.270 nan 0.000 0.464 183 V N 3.521 123.441 119.914 0.011 0.000 2.525 183 V HA 0.397 4.517 4.120 -0.001 0.000 0.299 183 V C -0.582 175.513 176.094 0.002 0.000 1.034 183 V CA -0.939 61.374 62.300 0.023 0.000 0.863 183 V CB 1.626 33.482 31.823 0.054 0.000 0.999 183 V HN 0.790 nan 8.190 nan 0.000 0.423 184 N N 2.822 121.519 118.700 -0.006 0.000 2.357 184 N HA 0.523 5.262 4.740 -0.001 0.000 0.284 184 N C -1.319 174.175 175.510 -0.026 0.000 1.236 184 N CA -0.735 52.303 53.050 -0.019 0.000 0.774 184 N CB 2.466 40.942 38.487 -0.019 0.000 1.534 184 N HN 0.529 nan 8.380 nan 0.000 0.478 185 N N 0.319 118.985 118.700 -0.057 0.000 2.370 185 N HA 0.566 5.305 4.740 -0.001 0.000 0.303 185 N C -0.742 174.699 175.510 -0.114 0.000 1.103 185 N CA -0.317 52.684 53.050 -0.083 0.000 0.848 185 N CB 1.693 40.106 38.487 -0.124 0.000 1.235 185 N HN 0.400 nan 8.380 nan 0.000 0.496 186 I N -0.019 120.497 120.570 -0.091 0.000 2.404 186 I HA 0.446 4.616 4.170 -0.001 0.000 0.293 186 I C 0.519 176.562 176.117 -0.124 0.000 0.992 186 I CA -0.829 60.416 61.300 -0.091 0.000 1.149 186 I CB 2.031 40.025 38.000 -0.010 0.000 1.315 186 I HN 0.500 nan 8.210 nan 0.000 0.446 187 G N 6.694 115.382 108.800 -0.187 0.000 3.205 187 G HA2 0.549 4.509 3.960 -0.001 0.000 0.343 187 G HA3 0.549 4.509 3.960 -0.001 0.000 0.343 187 G C -2.937 172.019 174.900 0.093 0.000 1.305 187 G CA -1.183 43.869 45.100 -0.080 0.000 1.120 187 G HN 0.250 nan 8.290 nan 0.000 0.472 188 P HA 0.255 nan 4.420 nan 0.000 0.274 188 P C 0.857 178.165 177.300 0.013 0.000 1.231 188 P CA 0.036 63.164 63.100 0.046 0.000 0.790 188 P CB 1.845 33.572 31.700 0.045 0.000 0.951 189 G N 0.848 109.633 108.800 -0.024 0.000 2.975 189 G HA2 0.490 4.450 3.960 -0.001 0.000 0.159 189 G HA3 0.490 4.450 3.960 -0.001 0.000 0.159 189 G C -0.688 174.177 174.900 -0.058 0.000 1.525 189 G CA -0.392 44.650 45.100 -0.097 0.000 1.075 189 G HN 0.592 nan 8.290 nan 0.000 0.574 190 A N -0.107 122.687 122.820 -0.043 0.000 2.347 190 A HA 0.579 4.898 4.320 -0.001 0.000 0.287 190 A C -0.424 177.224 177.584 0.108 0.000 1.199 190 A CA -0.128 51.954 52.037 0.074 0.000 0.851 190 A CB -0.130 18.928 19.000 0.097 0.000 1.118 190 A HN 0.321 nan 8.150 nan 0.000 0.525 191 I N 1.874 122.551 120.570 0.178 0.000 2.569 191 I HA 0.212 4.382 4.170 -0.001 0.000 0.296 191 I C 0.041 176.331 176.117 0.289 0.000 1.028 191 I CA -1.003 60.401 61.300 0.174 0.000 1.082 191 I CB 1.748 39.812 38.000 0.107 0.000 1.264 191 I HN 0.726 nan 8.210 nan 0.000 0.429 192 N N 4.242 123.102 118.700 0.267 0.000 2.498 192 N HA 0.153 4.892 4.740 -0.001 0.000 0.277 192 N C -0.407 175.201 175.510 0.163 0.000 1.208 192 N CA 0.154 53.382 53.050 0.297 0.000 1.029 192 N CB 0.099 38.721 38.487 0.226 0.000 1.403 192 N HN 0.796 nan 8.380 nan 0.000 0.500 193 T N -0.212 114.405 114.554 0.104 0.000 2.864 193 T HA 0.489 4.839 4.350 -0.001 0.000 0.289 193 T C -1.935 172.763 174.700 -0.003 0.000 1.082 193 T CA -1.515 60.614 62.100 0.048 0.000 1.009 193 T CB 1.805 70.697 68.868 0.040 0.000 1.234 193 T HN 0.054 nan 8.240 nan 0.000 0.526 194 P HA -0.031 nan 4.420 nan 0.000 0.219 194 P C 1.462 178.729 177.300 -0.054 0.000 1.146 194 P CA 0.507 63.596 63.100 -0.018 0.000 0.808 194 P CB -0.036 31.665 31.700 0.002 0.000 0.779 195 I N -0.040 120.495 120.570 -0.058 0.000 3.083 195 I HA -0.059 4.110 4.170 -0.001 0.000 0.273 195 I C 0.937 176.951 176.117 -0.172 0.000 1.297 195 I CA 1.071 62.325 61.300 -0.078 0.000 1.452 195 I CB -0.585 37.389 38.000 -0.044 0.000 1.078 195 I HN -0.136 nan 8.210 nan 0.000 0.484 196 N N -0.746 117.783 118.700 -0.286 0.000 2.160 196 N HA 0.277 5.016 4.740 -0.001 0.000 0.226 196 N C 1.566 176.713 175.510 -0.605 0.000 1.256 196 N CA 0.712 53.374 53.050 -0.646 0.000 0.890 196 N CB 0.492 38.248 38.487 -1.217 0.000 1.116 196 N HN 0.250 nan 8.380 nan 0.000 0.517 197 A N 2.079 124.753 122.820 -0.242 0.000 1.873 197 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 197 A C 2.132 179.690 177.584 -0.044 0.000 1.193 197 A CA 1.816 53.804 52.037 -0.082 0.000 0.629 197 A CB -0.323 18.661 19.000 -0.026 0.000 0.826 197 A HN 0.357 nan 8.150 nan 0.000 0.447 198 E N 0.669 120.832 120.200 -0.061 0.000 2.072 198 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 198 E C 1.934 178.535 176.600 0.002 0.000 0.985 198 E CA 1.740 58.129 56.400 -0.017 0.000 0.801 198 E CB -0.659 29.029 29.700 -0.020 0.000 0.750 198 E HN 0.691 nan 8.360 nan 0.000 0.452 199 K N 0.337 120.700 120.400 -0.062 0.000 2.026 199 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 199 K C 2.146 178.879 176.600 0.222 0.000 1.048 199 K CA 1.424 57.719 56.287 0.015 0.000 0.929 199 K CB -0.282 32.158 32.500 -0.100 0.000 0.713 199 K HN 0.207 nan 8.250 nan 0.000 0.439 200 F N 0.195 120.167 119.950 0.038 0.000 2.748 200 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 200 F C 2.212 178.031 175.800 0.031 0.000 1.154 200 F CA -0.281 57.740 58.000 0.035 0.000 1.446 200 F CB 0.106 39.127 39.000 0.035 0.000 1.112 200 F HN 0.185 nan 8.300 nan 0.000 0.584 201 A N -0.212 122.726 122.820 0.197 0.000 1.897 201 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 201 A C 0.656 178.299 177.584 0.098 0.000 1.181 201 A CA 0.766 52.875 52.037 0.119 0.000 0.620 201 A CB -0.564 18.482 19.000 0.076 0.000 0.821 201 A HN 0.229 nan 8.150 nan 0.000 0.443 202 D N -0.039 120.422 120.400 0.101 0.000 2.371 202 D HA 0.177 4.817 4.640 -0.001 0.000 0.256 202 D C -1.148 175.200 176.300 0.080 0.000 1.193 202 D CA -1.739 52.308 54.000 0.079 0.000 0.881 202 D CB 1.028 41.873 40.800 0.076 0.000 1.143 202 D HN 0.087 nan 8.370 nan 0.000 0.473 203 P HA -0.207 nan 4.420 nan 0.000 0.218 203 P C 1.028 178.352 177.300 0.041 0.000 1.148 203 P CA 1.102 64.228 63.100 0.043 0.000 0.822 203 P CB 0.325 32.044 31.700 0.032 0.000 0.784 204 E N 0.151 120.378 120.200 0.046 0.000 2.072 204 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 204 E C 2.271 178.906 176.600 0.058 0.000 0.982 204 E CA 0.755 57.181 56.400 0.044 0.000 0.803 204 E CB -0.196 29.529 29.700 0.041 0.000 0.755 204 E HN 0.253 nan 8.360 nan 0.000 0.453 205 Q N 0.108 119.957 119.800 0.081 0.000 2.079 205 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 205 Q C 2.317 178.391 176.000 0.122 0.000 0.974 205 Q CA 1.134 57.006 55.803 0.114 0.000 0.840 205 Q CB -0.144 28.680 28.738 0.144 0.000 0.898 205 Q HN 0.140 nan 8.270 nan 0.000 0.430 206 R N 0.569 121.130 120.500 0.103 0.000 2.073 206 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 206 R C 2.201 178.479 176.300 -0.037 0.000 1.134 206 R CA 1.339 57.448 56.100 0.014 0.000 0.952 206 R CB -0.263 30.038 30.300 0.002 0.000 0.850 206 R HN 0.246 nan 8.270 nan 0.000 0.433 207 A N 0.428 123.247 122.820 -0.003 0.000 1.972 207 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 207 A C 1.740 179.324 177.584 0.000 0.000 1.169 207 A CA 1.912 53.945 52.037 -0.008 0.000 0.635 207 A CB -0.578 18.425 19.000 0.006 0.000 0.810 207 A HN 0.510 nan 8.150 nan 0.000 0.446 208 D N -0.594 119.820 120.400 0.024 0.000 2.097 208 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 208 D C 1.798 178.118 176.300 0.032 0.000 0.984 208 D CA 1.527 55.550 54.000 0.038 0.000 0.826 208 D CB -0.031 40.808 40.800 0.065 0.000 0.973 208 D HN 0.143 nan 8.370 nan 0.000 0.460 209 V N 0.659 120.591 119.914 0.031 0.000 2.358 209 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 209 V C 2.193 178.256 176.094 -0.052 0.000 1.047 209 V CA 1.816 64.124 62.300 0.013 0.000 1.035 209 V CB -0.556 31.281 31.823 0.024 0.000 0.658 209 V HN 0.266 nan 8.190 nan 0.000 0.452 210 E N 0.853 121.002 120.200 -0.085 0.000 2.209 210 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 210 E C 2.249 178.820 176.600 -0.049 0.000 0.993 210 E CA 1.513 57.862 56.400 -0.084 0.000 0.819 210 E CB -0.240 29.415 29.700 -0.075 0.000 0.745 210 E HN 0.754 nan 8.360 nan 0.000 0.477 211 S N 0.188 115.872 115.700 -0.027 0.000 2.515 211 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 211 S C 1.749 176.340 174.600 -0.015 0.000 0.987 211 S CA 0.602 58.794 58.200 -0.014 0.000 0.936 211 S CB -0.090 63.109 63.200 -0.000 0.000 0.766 211 S HN 0.171 nan 8.310 nan 0.000 0.528 212 M N 0.771 120.357 119.600 -0.023 0.000 2.428 212 M HA 0.431 4.910 4.480 -0.001 0.000 0.239 212 M C -0.498 175.764 176.300 -0.062 0.000 1.121 212 M CA 0.285 55.568 55.300 -0.028 0.000 1.019 212 M CB 0.195 32.785 32.600 -0.017 0.000 1.485 212 M HN 0.212 nan 8.290 nan 0.000 0.484 213 I N 0.606 121.131 120.570 -0.074 0.000 2.390 213 I HA 0.226 4.395 4.170 -0.001 0.000 0.283 213 I C -1.858 174.207 176.117 -0.088 0.000 1.016 213 I CA -1.961 59.273 61.300 -0.110 0.000 1.151 213 I CB 1.411 39.317 38.000 -0.156 0.000 1.293 213 I HN -0.152 nan 8.210 nan 0.000 0.458 214 P HA -0.155 nan 4.420 nan 0.000 0.216 214 P C 1.654 178.928 177.300 -0.044 0.000 1.153 214 P CA 1.627 64.700 63.100 -0.045 0.000 0.858 214 P CB 0.162 31.840 31.700 -0.038 0.000 0.789 215 M N -2.731 116.819 119.600 -0.084 0.000 2.549 215 M HA 0.047 4.526 4.480 -0.001 0.000 0.260 215 M C 1.333 177.641 176.300 0.013 0.000 1.076 215 M CA 1.335 56.604 55.300 -0.053 0.000 1.090 215 M CB -0.723 31.789 32.600 -0.146 0.000 1.418 215 M HN 0.108 nan 8.290 nan 0.000 0.486 216 G N 0.813 109.593 108.800 -0.033 0.000 2.179 216 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 216 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 216 G C -0.206 174.744 174.900 0.083 0.000 0.977 216 G CA 0.571 45.685 45.100 0.023 0.000 0.641 216 G HN 0.653 nan 8.290 nan 0.000 0.533 217 Y N -1.379 118.884 120.300 -0.063 0.000 2.562 217 Y HA 0.778 5.327 4.550 -0.001 0.000 0.345 217 Y C -0.237 175.606 175.900 -0.095 0.000 1.045 217 Y CA -2.461 55.591 58.100 -0.079 0.000 1.028 217 Y CB 1.035 39.460 38.460 -0.058 0.000 1.297 217 Y HN 0.114 nan 8.280 nan 0.000 0.463 218 I N 3.528 124.102 120.570 0.006 0.000 2.441 218 I HA 0.359 4.529 4.170 -0.001 0.000 0.287 218 I C 1.104 177.276 176.117 0.092 0.000 1.049 218 I CA -0.103 61.139 61.300 -0.096 0.000 1.381 218 I CB 0.759 38.595 38.000 -0.274 0.000 1.409 218 I HN 0.975 nan 8.210 nan 0.000 0.523 219 G N 5.427 114.229 108.800 0.004 0.000 2.636 219 G HA2 0.195 4.154 3.960 -0.001 0.000 0.246 219 G HA3 0.195 4.154 3.960 -0.001 0.000 0.246 219 G C -0.260 174.730 174.900 0.150 0.000 1.216 219 G CA -0.421 44.750 45.100 0.118 0.000 0.854 219 G HN 0.533 nan 8.290 nan 0.000 0.572 220 E N 0.895 121.189 120.200 0.157 0.000 2.222 220 E HA 0.223 4.572 4.350 -0.001 0.000 0.272 220 E C -1.560 175.095 176.600 0.092 0.000 0.982 220 E CA -2.072 54.397 56.400 0.114 0.000 0.842 220 E CB 1.788 31.542 29.700 0.090 0.000 1.144 220 E HN 0.073 nan 8.360 nan 0.000 0.397 221 P HA -0.158 nan 4.420 nan 0.000 0.216 221 P C 0.587 177.923 177.300 0.061 0.000 1.150 221 P CA 1.303 64.446 63.100 0.071 0.000 0.843 221 P CB 0.415 32.156 31.700 0.068 0.000 0.787 222 E N -0.339 119.893 120.200 0.054 0.000 2.204 222 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 222 E C 1.778 178.403 176.600 0.042 0.000 0.990 222 E CA 0.993 57.417 56.400 0.040 0.000 0.821 222 E CB -0.672 29.046 29.700 0.031 0.000 0.750 222 E HN 0.447 nan 8.360 nan 0.000 0.477 223 E N -0.251 119.983 120.200 0.056 0.000 2.274 223 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 223 E C 1.415 178.043 176.600 0.048 0.000 0.996 223 E CA 0.425 56.858 56.400 0.056 0.000 0.840 223 E CB 0.136 29.885 29.700 0.082 0.000 0.772 223 E HN 0.237 nan 8.360 nan 0.000 0.491 224 I N 0.456 121.057 120.570 0.052 0.000 2.585 224 I HA -0.026 4.143 4.170 -0.001 0.000 0.254 224 I C 2.370 178.519 176.117 0.054 0.000 1.129 224 I CA 0.578 61.909 61.300 0.052 0.000 1.455 224 I CB -1.165 36.870 38.000 0.058 0.000 1.111 224 I HN -0.035 nan 8.210 nan 0.000 0.433 225 A N 1.150 123.998 122.820 0.046 0.000 1.972 225 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 225 A C 2.532 180.110 177.584 -0.011 0.000 1.169 225 A CA 1.756 53.806 52.037 0.023 0.000 0.635 225 A CB -0.580 18.427 19.000 0.013 0.000 0.810 225 A HN 0.379 nan 8.150 nan 0.000 0.446 226 A N -0.518 122.314 122.820 0.021 0.000 1.933 226 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 226 A C 2.194 179.832 177.584 0.089 0.000 1.175 226 A CA 1.743 53.809 52.037 0.049 0.000 0.628 226 A CB -0.781 18.247 19.000 0.047 0.000 0.814 226 A HN 0.382 nan 8.150 nan 0.000 0.444 227 V N -0.209 119.751 119.914 0.077 0.000 2.358 227 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 227 V C 3.039 179.221 176.094 0.147 0.000 1.047 227 V CA 1.803 64.174 62.300 0.118 0.000 1.035 227 V CB -1.260 30.610 31.823 0.078 0.000 0.658 227 V HN 0.598 nan 8.190 nan 0.000 0.452 228 A N 0.168 123.049 122.820 0.100 0.000 1.902 228 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 228 A C 2.429 180.069 177.584 0.093 0.000 1.181 228 A CA 2.145 54.267 52.037 0.142 0.000 0.623 228 A CB -0.792 18.340 19.000 0.219 0.000 0.818 228 A HN 0.565 nan 8.150 nan 0.000 0.443 229 A N -1.650 121.084 122.820 -0.144 0.000 1.902 229 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 229 A C 1.994 179.392 177.584 -0.309 0.000 1.181 229 A CA 1.586 53.419 52.037 -0.340 0.000 0.623 229 A CB -0.876 17.964 19.000 -0.268 0.000 0.818 229 A HN 0.846 nan 8.150 nan 0.000 0.443 230 W N 0.537 121.623 121.300 -0.357 0.000 2.379 230 W HA -0.104 4.555 4.660 -0.001 0.000 0.307 230 W C 1.770 178.109 176.519 -0.300 0.000 1.200 230 W CA 1.747 58.800 57.345 -0.486 0.000 1.297 230 W CB -0.364 29.001 29.460 -0.159 0.000 1.140 230 W HN 0.236 nan 8.180 nan 0.000 0.507 231 L N 0.501 121.669 121.223 -0.093 0.000 2.131 231 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 231 L C 2.552 179.267 176.870 -0.257 0.000 1.092 231 L CA 1.339 56.048 54.840 -0.219 0.000 0.759 231 L CB -1.065 41.005 42.059 0.018 0.000 0.903 231 L HN 0.124 nan 8.230 nan 0.000 0.435 232 A N -0.639 122.094 122.820 -0.145 0.000 2.067 232 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 232 A C 1.517 178.989 177.584 -0.186 0.000 1.156 232 A CA 0.753 52.745 52.037 -0.074 0.000 0.683 232 A CB -0.319 18.792 19.000 0.186 0.000 0.808 232 A HN 0.457 nan 8.150 nan 0.000 0.455 233 S N -0.143 115.332 115.700 -0.375 0.000 2.624 233 S HA 0.254 4.723 4.470 -0.001 0.000 0.263 233 S C 1.107 175.489 174.600 -0.364 0.000 1.287 233 S CA 0.268 58.233 58.200 -0.391 0.000 0.990 233 S CB 1.042 63.838 63.200 -0.673 0.000 0.950 233 S HN 0.761 nan 8.310 nan 0.000 0.561 234 S N -0.050 115.515 115.700 -0.225 0.000 2.555 234 S HA 0.004 4.473 4.470 -0.001 0.000 0.230 234 S C 1.183 175.667 174.600 -0.192 0.000 0.978 234 S CA 0.168 58.264 58.200 -0.173 0.000 0.934 234 S CB -0.470 62.678 63.200 -0.086 0.000 0.766 234 S HN 0.718 nan 8.310 nan 0.000 0.533 235 E N 2.084 122.121 120.200 -0.272 0.000 2.150 235 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 235 E C 1.454 177.841 176.600 -0.355 0.000 0.985 235 E CA 1.061 57.345 56.400 -0.193 0.000 0.814 235 E CB -0.335 29.329 29.700 -0.061 0.000 0.752 235 E HN 0.719 nan 8.360 nan 0.000 0.466 236 A N 1.238 123.619 122.820 -0.732 0.000 2.640 236 A HA 0.115 4.435 4.320 -0.001 0.000 0.282 236 A C 1.817 179.215 177.584 -0.311 0.000 1.357 236 A CA 0.400 51.995 52.037 -0.736 0.000 0.946 236 A CB -0.421 17.825 19.000 -1.257 0.000 1.065 236 A HN 0.151 nan 8.150 nan 0.000 0.541 237 S N -1.059 114.538 115.700 -0.172 0.000 2.400 237 S HA -0.216 4.254 4.470 -0.001 0.000 0.232 237 S C 1.290 175.930 174.600 0.068 0.000 1.025 237 S CA 1.427 59.590 58.200 -0.061 0.000 0.993 237 S CB -0.522 62.657 63.200 -0.034 0.000 0.808 237 S HN 0.604 nan 8.310 nan 0.000 0.478 238 Y N 1.612 121.865 120.300 -0.077 0.000 2.571 238 Y HA 0.520 5.069 4.550 -0.001 0.000 0.275 238 Y C -0.200 175.685 175.900 -0.026 0.000 1.179 238 Y CA -1.340 56.737 58.100 -0.038 0.000 1.242 238 Y CB 0.324 38.778 38.460 -0.010 0.000 1.126 238 Y HN 0.056 nan 8.280 nan 0.000 0.524 239 V N 0.733 120.637 119.914 -0.017 0.000 2.347 239 V HA 0.499 4.618 4.120 -0.001 0.000 0.280 239 V C -0.003 176.044 176.094 -0.078 0.000 1.021 239 V CA -0.307 61.965 62.300 -0.047 0.000 0.847 239 V CB 1.373 33.194 31.823 -0.004 0.000 0.990 239 V HN 0.179 nan 8.190 nan 0.000 0.444 240 T N 2.816 117.319 114.554 -0.085 0.000 2.932 240 T HA 0.586 4.935 4.350 -0.001 0.000 0.318 240 T C 0.565 175.235 174.700 -0.051 0.000 1.265 240 T CA 0.682 62.742 62.100 -0.066 0.000 1.036 240 T CB 1.445 70.270 68.868 -0.072 0.000 1.209 240 T HN 1.526 nan 8.240 nan 0.000 0.484 241 G N 2.551 111.333 108.800 -0.030 0.000 2.148 241 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.254 241 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.254 241 G C 0.270 175.154 174.900 -0.026 0.000 0.981 241 G CA 0.675 45.763 45.100 -0.021 0.000 0.670 241 G HN 1.270 nan 8.290 nan 0.000 0.528 242 I N -2.524 118.027 120.570 -0.031 0.000 3.062 242 I HA 0.873 5.042 4.170 -0.001 0.000 0.318 242 I C -0.007 176.057 176.117 -0.088 0.000 1.026 242 I CA -0.889 60.387 61.300 -0.040 0.000 1.096 242 I CB 1.996 39.987 38.000 -0.015 0.000 1.348 242 I HN -0.059 nan 8.210 nan 0.000 0.543 243 T N 4.379 118.838 114.554 -0.158 0.000 2.815 243 T HA 0.410 4.760 4.350 -0.001 0.000 0.289 243 T C -0.569 173.876 174.700 -0.425 0.000 1.000 243 T CA -0.296 61.596 62.100 -0.348 0.000 0.958 243 T CB 0.960 69.504 68.868 -0.541 0.000 0.944 243 T HN 0.488 nan 8.240 nan 0.000 0.442 244 L N 4.904 125.940 121.223 -0.311 0.000 2.259 244 L HA 0.531 4.870 4.340 -0.001 0.000 0.288 244 L C -0.940 175.784 176.870 -0.243 0.000 1.051 244 L CA -0.712 54.019 54.840 -0.182 0.000 0.824 244 L CB -0.023 42.020 42.059 -0.026 0.000 1.206 244 L HN 0.577 nan 8.230 nan 0.000 0.429 245 F N 3.914 123.853 119.950 -0.017 0.000 2.427 245 F HA 0.414 4.941 4.527 -0.001 0.000 0.352 245 F C 0.784 176.555 175.800 -0.047 0.000 1.100 245 F CA -0.259 57.716 58.000 -0.042 0.000 1.191 245 F CB 1.248 40.211 39.000 -0.062 0.000 1.128 245 F HN 0.505 nan 8.300 nan 0.000 0.533 246 A N 2.901 125.800 122.820 0.131 0.000 2.763 246 A HA 0.426 4.746 4.320 -0.001 0.000 0.325 246 A C -0.546 177.050 177.584 0.020 0.000 1.209 246 A CA -0.572 51.494 52.037 0.048 0.000 0.764 246 A CB -0.127 18.890 19.000 0.028 0.000 1.120 246 A HN 0.718 nan 8.150 nan 0.000 0.463 247 D N 0.523 120.914 120.400 -0.015 0.000 2.562 247 D HA 0.223 4.862 4.640 -0.001 0.000 0.246 247 D C 0.952 177.161 176.300 -0.150 0.000 1.347 247 D CA 0.514 54.464 54.000 -0.083 0.000 0.800 247 D CB -0.408 40.334 40.800 -0.097 0.000 1.111 247 D HN 1.188 nan 8.370 nan 0.000 0.508 248 G N 0.354 109.058 108.800 -0.161 0.000 2.187 248 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.261 248 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.261 248 G C 1.228 176.036 174.900 -0.153 0.000 1.000 248 G CA 0.741 45.712 45.100 -0.215 0.000 0.718 248 G HN 1.504 nan 8.290 nan 0.000 0.519 249 G N -1.502 107.224 108.800 -0.125 0.000 2.159 249 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.227 249 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.227 249 G C 1.029 175.846 174.900 -0.138 0.000 0.986 249 G CA 1.107 46.141 45.100 -0.109 0.000 0.651 249 G HN 1.047 nan 8.290 nan 0.000 0.523 250 M N 0.999 120.491 119.600 -0.179 0.000 2.106 250 M HA -0.106 4.373 4.480 -0.001 0.000 0.259 250 M C 2.777 178.903 176.300 -0.290 0.000 1.068 250 M CA 2.790 57.959 55.300 -0.218 0.000 1.100 250 M CB -0.228 32.220 32.600 -0.253 0.000 1.351 250 M HN 0.576 nan 8.290 nan 0.000 0.404 251 T N -1.625 112.711 114.554 -0.362 0.000 3.163 251 T HA 0.015 4.364 4.350 -0.001 0.000 0.260 251 T C 1.252 175.758 174.700 -0.324 0.000 1.156 251 T CA 0.469 62.290 62.100 -0.465 0.000 1.072 251 T CB -0.631 67.829 68.868 -0.680 0.000 0.937 251 T HN 0.448 nan 8.240 nan 0.000 0.528 252 L N -0.411 120.712 121.223 -0.167 0.000 2.612 252 L HA 0.299 4.639 4.340 -0.001 0.000 0.230 252 L C -0.425 176.562 176.870 0.195 0.000 1.140 252 L CA -0.448 54.399 54.840 0.013 0.000 0.896 252 L CB -0.807 41.253 42.059 0.001 0.000 1.065 252 L HN 0.207 nan 8.230 nan 0.000 0.447 253 Y N -1.296 118.977 120.300 -0.045 0.000 2.959 253 Y HA -0.152 4.397 4.550 -0.001 0.000 0.103 253 Y C -1.266 174.714 175.900 0.133 0.000 2.060 253 Y CA -0.404 57.730 58.100 0.057 0.000 1.016 253 Y CB -1.523 36.954 38.460 0.028 0.000 1.656 253 Y HN 0.161 nan 8.280 nan 0.000 0.329 254 P HA -0.239 nan 4.420 nan 0.000 0.218 254 P C 1.431 178.805 177.300 0.123 0.000 1.146 254 P CA 2.115 65.277 63.100 0.102 0.000 0.813 254 P CB 0.090 31.804 31.700 0.023 0.000 0.778 255 S N -1.508 114.287 115.700 0.158 0.000 2.507 255 S HA -0.054 4.415 4.470 -0.001 0.000 0.235 255 S C 1.347 175.876 174.600 -0.117 0.000 0.988 255 S CA 0.385 58.590 58.200 0.008 0.000 0.944 255 S CB -1.360 61.808 63.200 -0.054 0.000 0.762 255 S HN 0.010 nan 8.310 nan 0.000 0.526 256 F N 2.141 122.125 119.950 0.056 0.000 2.692 256 F HA 0.372 4.898 4.527 -0.001 0.000 0.303 256 F C 1.327 177.137 175.800 0.016 0.000 1.114 256 F CA -0.586 57.431 58.000 0.028 0.000 1.361 256 F CB -0.269 38.738 39.000 0.012 0.000 1.063 256 F HN 0.180 nan 8.300 nan 0.000 0.550 257 Q N 0.325 120.200 119.800 0.124 0.000 2.421 257 Q HA 0.339 4.679 4.340 -0.001 0.000 0.255 257 Q C 1.155 177.181 176.000 0.044 0.000 1.013 257 Q CA 0.603 56.452 55.803 0.077 0.000 0.895 257 Q CB 0.831 29.597 28.738 0.047 0.000 1.271 257 Q HN 0.343 nan 8.270 nan 0.000 0.460 258 A N 1.294 124.137 122.820 0.038 0.000 2.905 258 A HA -0.188 4.131 4.320 -0.001 0.000 0.260 258 A C 0.980 178.580 177.584 0.026 0.000 1.398 258 A CA 1.009 53.060 52.037 0.023 0.000 0.840 258 A CB -2.400 16.605 19.000 0.008 0.000 1.059 258 A HN 1.589 nan 8.150 nan 0.000 0.647 259 G N -1.802 107.028 108.800 0.049 0.000 2.225 259 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 259 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 259 G C 0.221 175.148 174.900 0.046 0.000 1.024 259 G CA 1.123 46.257 45.100 0.057 0.000 0.784 259 G HN 1.217 nan 8.290 nan 0.000 0.507 260 R N -0.280 120.231 120.500 0.018 0.000 2.801 260 R HA 0.513 4.853 4.340 -0.001 0.000 0.273 260 R C 1.206 177.473 176.300 -0.054 0.000 1.080 260 R CA 0.757 56.823 56.100 -0.057 0.000 1.197 260 R CB 0.238 30.447 30.300 -0.152 0.000 1.109 260 R HN 1.549 nan 8.270 nan 0.000 0.535 261 G N 0.000 108.742 108.800 -0.097 0.000 5.446 261 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 261 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 261 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925