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 3gkf_1_O DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.915 174.900 0.024 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 K N 0.678 121.111 120.400 0.055 0.000 2.164 11 K HA 0.507 4.827 4.320 -0.001 0.000 0.258 11 K C -1.622 175.003 176.600 0.042 0.000 0.951 11 K CA -0.776 55.519 56.287 0.014 0.000 0.844 11 K CB 1.969 34.511 32.500 0.069 0.000 1.099 11 K HN 0.057 nan 8.250 nan 0.000 0.435 12 D N 2.479 122.824 120.400 -0.092 0.000 2.440 12 D HA 0.204 4.844 4.640 -0.001 0.000 0.239 12 D C -0.464 175.759 176.300 -0.129 0.000 1.084 12 D CA -0.444 53.547 54.000 -0.016 0.000 0.843 12 D CB 0.520 41.312 40.800 -0.014 0.000 1.097 12 D HN 0.364 nan 8.370 nan 0.000 0.531 13 F N 2.018 121.970 119.950 0.002 0.000 2.765 13 F HA 0.199 4.726 4.527 -0.001 0.000 0.302 13 F C 1.376 177.178 175.800 0.003 0.000 1.111 13 F CA -0.511 57.491 58.000 0.002 0.000 1.359 13 F CB 0.061 39.062 39.000 0.002 0.000 1.097 13 F HN 0.320 nan 8.300 nan 0.000 0.577 14 R N 1.412 122.000 120.500 0.147 0.000 3.188 14 R HA -0.227 4.112 4.340 -0.001 0.000 0.247 14 R C 0.686 177.043 176.300 0.095 0.000 0.918 14 R CA 0.835 56.988 56.100 0.088 0.000 0.629 14 R CB -2.144 28.185 30.300 0.050 0.000 1.087 14 R HN 0.431 nan 8.270 nan 0.000 0.462 15 T N -2.143 112.473 114.554 0.103 0.000 2.881 15 T HA -0.186 4.163 4.350 -0.001 0.000 0.270 15 T C 1.271 175.997 174.700 0.044 0.000 1.068 15 T CA 1.068 63.210 62.100 0.069 0.000 1.131 15 T CB -0.264 68.630 68.868 0.044 0.000 0.871 15 T HN 0.640 nan 8.240 nan 0.000 0.479 16 D N 0.668 121.092 120.400 0.040 0.000 2.312 16 D HA -0.072 4.567 4.640 -0.001 0.000 0.211 16 D C 0.942 177.259 176.300 0.027 0.000 0.964 16 D CA 0.432 54.449 54.000 0.028 0.000 0.877 16 D CB -0.176 40.639 40.800 0.025 0.000 0.924 16 D HN 0.423 nan 8.370 nan 0.000 0.515 17 Q N 1.206 121.026 119.800 0.033 0.000 2.357 17 Q HA 0.332 4.671 4.340 -0.001 0.000 0.266 17 Q C -2.629 173.391 176.000 0.033 0.000 1.021 17 Q CA -1.863 53.957 55.803 0.029 0.000 0.784 17 Q CB 2.492 31.247 28.738 0.028 0.000 1.243 17 Q HN 0.052 nan 8.270 nan 0.000 0.465 18 P HA 0.083 nan 4.420 nan 0.000 0.294 18 P C -1.110 176.207 177.300 0.029 0.000 1.294 18 P CA -0.517 62.601 63.100 0.029 0.000 0.827 18 P CB 1.125 32.839 31.700 0.023 0.000 0.992 19 Q N 2.632 122.451 119.800 0.032 0.000 2.315 19 Q HA 0.063 4.402 4.340 -0.001 0.000 0.289 19 Q C -0.769 175.248 176.000 0.028 0.000 1.044 19 Q CA 0.549 56.371 55.803 0.032 0.000 0.920 19 Q CB 0.420 29.179 28.738 0.035 0.000 1.214 19 Q HN 0.330 nan 8.270 nan 0.000 0.392 20 K N 3.086 123.504 120.400 0.029 0.000 2.422 20 K HA 0.361 4.680 4.320 -0.001 0.000 0.251 20 K C -1.309 175.311 176.600 0.033 0.000 0.933 20 K CA -0.869 55.435 56.287 0.028 0.000 0.798 20 K CB 1.312 33.827 32.500 0.024 0.000 1.238 20 K HN 0.606 nan 8.250 nan 0.000 0.428 21 N N 2.543 121.263 118.700 0.033 0.000 2.422 21 N HA 0.221 4.960 4.740 -0.001 0.000 0.264 21 N C -0.734 174.803 175.510 0.044 0.000 1.063 21 N CA -0.248 52.827 53.050 0.041 0.000 0.959 21 N CB 0.452 38.962 38.487 0.039 0.000 1.087 21 N HN 0.402 nan 8.380 nan 0.000 0.483 22 I N 4.027 124.630 120.570 0.055 0.000 2.517 22 I HA 0.100 4.270 4.170 -0.001 0.000 0.285 22 I C -1.486 174.675 176.117 0.073 0.000 1.106 22 I CA -1.103 60.232 61.300 0.058 0.000 1.402 22 I CB -0.049 37.991 38.000 0.066 0.000 1.399 22 I HN 0.367 nan 8.210 nan 0.000 0.535 23 P HA 0.085 nan 4.420 nan 0.000 0.269 23 P C -0.968 176.400 177.300 0.112 0.000 1.215 23 P CA -0.187 62.954 63.100 0.068 0.000 0.780 23 P CB 0.338 32.053 31.700 0.025 0.000 0.898 24 F N 1.802 121.725 119.950 -0.046 0.000 2.361 24 F HA 0.252 4.778 4.527 -0.001 0.000 0.364 24 F C 1.260 177.017 175.800 -0.072 0.000 1.117 24 F CA -0.247 57.713 58.000 -0.067 0.000 1.071 24 F CB 0.967 39.918 39.000 -0.083 0.000 1.188 24 F HN 0.301 nan 8.300 nan 0.000 0.464 25 T N 2.780 117.085 114.554 -0.415 0.000 3.057 25 T HA 0.101 4.450 4.350 -0.001 0.000 0.254 25 T C 0.701 175.202 174.700 -0.332 0.000 1.094 25 T CA -0.172 61.761 62.100 -0.278 0.000 1.088 25 T CB -0.197 68.540 68.868 -0.218 0.000 0.934 25 T HN 0.366 nan 8.240 nan 0.000 0.497 26 L N 2.966 123.839 121.223 -0.583 0.000 2.615 26 L HA 0.132 4.471 4.340 -0.001 0.000 0.284 26 L C 0.577 177.300 176.870 -0.244 0.000 1.237 26 L CA 0.012 54.585 54.840 -0.445 0.000 0.905 26 L CB -0.083 41.670 42.059 -0.510 0.000 1.149 26 L HN 0.222 nan 8.230 nan 0.000 0.499 27 K N 4.832 125.084 120.400 -0.247 0.000 2.430 27 K HA 0.224 4.543 4.320 -0.001 0.000 0.280 27 K C 1.032 177.553 176.600 -0.132 0.000 1.063 27 K CA 0.810 56.993 56.287 -0.173 0.000 1.071 27 K CB -0.253 32.138 32.500 -0.182 0.000 0.899 27 K HN 0.980 nan 8.250 nan 0.000 0.473 28 G N 3.183 111.935 108.800 -0.080 0.000 2.155 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 28 G C 0.342 175.225 174.900 -0.029 0.000 0.983 28 G CA 0.251 45.317 45.100 -0.056 0.000 0.676 28 G HN 0.679 nan 8.290 nan 0.000 0.528 29 C N 0.847 120.154 119.300 0.012 0.000 2.742 29 C HA 0.601 5.060 4.460 -0.001 0.000 0.283 29 C C 2.265 177.345 174.990 0.149 0.000 1.451 29 C CA 0.080 59.144 59.018 0.078 0.000 1.785 29 C CB -0.408 27.429 27.740 0.162 0.000 2.664 29 C HN 0.728 nan 8.230 nan 0.000 0.544 30 G N 0.408 109.267 108.800 0.097 0.000 2.712 30 G HA2 0.274 4.233 3.960 -0.001 0.000 0.212 30 G HA3 0.274 4.233 3.960 -0.001 0.000 0.212 30 G C 0.996 175.903 174.900 0.011 0.000 1.142 30 G CA 0.917 46.077 45.100 0.101 0.000 0.789 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.368 123.177 122.820 -0.018 0.000 2.749 31 A HA 0.686 5.005 4.320 -0.001 0.000 0.299 31 A C 0.042 177.592 177.584 -0.056 0.000 1.105 31 A CA -0.406 51.611 52.037 -0.033 0.000 0.987 31 A CB -0.025 18.962 19.000 -0.021 0.000 1.180 31 A HN 0.197 nan 8.150 nan 0.000 0.528 32 L N -0.363 120.799 121.223 -0.103 0.000 2.330 32 L HA 0.431 4.770 4.340 -0.001 0.000 0.271 32 L C 0.043 176.837 176.870 -0.127 0.000 1.013 32 L CA -1.064 53.708 54.840 -0.114 0.000 0.816 32 L CB 1.466 43.441 42.059 -0.141 0.000 1.287 32 L HN 0.325 nan 8.230 nan 0.000 0.435 33 D N 0.133 120.491 120.400 -0.070 0.000 2.362 33 D HA -0.115 4.524 4.640 -0.001 0.000 0.238 33 D C 0.634 176.924 176.300 -0.017 0.000 1.212 33 D CA 0.319 54.310 54.000 -0.016 0.000 0.902 33 D CB 0.837 41.649 40.800 0.020 0.000 1.180 33 D HN 0.447 nan 8.370 nan 0.000 0.445 34 W N 1.860 123.088 121.300 -0.121 0.000 2.335 34 W HA -0.082 4.578 4.660 -0.001 0.000 0.311 34 W C 2.131 178.581 176.519 -0.116 0.000 1.213 34 W CA 1.779 59.044 57.345 -0.132 0.000 1.274 34 W CB -0.489 28.919 29.460 -0.087 0.000 1.148 34 W HN 0.550 nan 8.180 nan 0.000 0.498 35 G N 0.364 109.424 108.800 0.433 0.000 2.440 35 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.218 35 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.218 35 G C 1.443 176.351 174.900 0.013 0.000 1.154 35 G CA 1.200 46.484 45.100 0.308 0.000 0.767 35 G HN 0.393 nan 8.290 nan 0.000 0.552 36 M N -0.050 119.527 119.600 -0.038 0.000 2.132 36 M HA -0.033 4.447 4.480 -0.001 0.000 0.263 36 M C 2.687 178.884 176.300 -0.172 0.000 1.065 36 M CA 1.478 56.730 55.300 -0.081 0.000 1.122 36 M CB -0.107 32.452 32.600 -0.068 0.000 1.365 36 M HN 0.237 nan 8.290 nan 0.000 0.411 37 Q N -0.988 118.605 119.800 -0.344 0.000 2.170 37 Q HA -0.171 4.169 4.340 -0.001 0.000 0.203 37 Q C 2.178 177.918 176.000 -0.434 0.000 0.976 37 Q CA 1.716 57.175 55.803 -0.573 0.000 0.858 37 Q CB -0.189 27.873 28.738 -1.127 0.000 0.907 37 Q HN 0.575 nan 8.270 nan 0.000 0.433 38 S N 0.307 115.685 115.700 -0.538 0.000 2.368 38 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 38 S C 1.829 176.335 174.600 -0.157 0.000 1.029 38 S CA 0.910 58.825 58.200 -0.476 0.000 0.988 38 S CB 0.092 62.914 63.200 -0.630 0.000 0.838 38 S HN 0.267 nan 8.310 nan 0.000 0.462 39 R N 0.349 120.796 120.500 -0.089 0.000 2.066 39 R HA 0.081 4.420 4.340 -0.001 0.000 0.232 39 R C 2.368 178.683 176.300 0.025 0.000 1.131 39 R CA 1.492 57.582 56.100 -0.017 0.000 0.955 39 R CB -0.504 29.793 30.300 -0.006 0.000 0.851 39 R HN 0.387 nan 8.270 nan 0.000 0.432 40 L N 0.163 121.418 121.223 0.054 0.000 2.079 40 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 40 L C 2.257 179.264 176.870 0.229 0.000 1.081 40 L CA 1.163 56.111 54.840 0.180 0.000 0.752 40 L CB -0.329 41.841 42.059 0.185 0.000 0.896 40 L HN 0.179 nan 8.230 nan 0.000 0.433 41 S N -0.859 114.934 115.700 0.155 0.000 2.423 41 S HA -0.081 4.389 4.470 -0.001 0.000 0.231 41 S C 2.003 176.647 174.600 0.074 0.000 1.014 41 S CA 0.722 59.002 58.200 0.134 0.000 0.965 41 S CB -0.113 63.148 63.200 0.102 0.000 0.785 41 S HN 0.344 nan 8.310 nan 0.000 0.495 42 R N 0.641 121.167 120.500 0.043 0.000 2.081 42 R HA 0.021 4.361 4.340 -0.001 0.000 0.235 42 R C 2.069 178.367 176.300 -0.003 0.000 1.131 42 R CA 1.203 57.313 56.100 0.018 0.000 0.960 42 R CB -0.398 29.904 30.300 0.004 0.000 0.856 42 R HN 0.424 nan 8.270 nan 0.000 0.436 43 I N -0.385 120.178 120.570 -0.011 0.000 2.235 43 I HA -0.127 4.042 4.170 -0.001 0.000 0.241 43 I C 0.394 176.348 176.117 -0.271 0.000 1.085 43 I CA 0.872 62.075 61.300 -0.162 0.000 1.378 43 I CB -0.090 37.783 38.000 -0.212 0.000 1.076 43 I HN -0.086 nan 8.210 nan 0.000 0.415 44 F N 2.095 122.033 119.950 -0.020 0.000 2.405 44 F HA 0.234 4.761 4.527 -0.001 0.000 0.355 44 F C 0.772 176.526 175.800 -0.077 0.000 1.121 44 F CA -0.744 57.224 58.000 -0.052 0.000 1.112 44 F CB 0.160 39.116 39.000 -0.073 0.000 1.126 44 F HN 0.010 nan 8.300 nan 0.000 0.481 45 N N 5.646 124.367 118.700 0.034 0.000 2.447 45 N HA 0.005 4.744 4.740 -0.001 0.000 0.263 45 N C -1.888 173.588 175.510 -0.057 0.000 1.226 45 N CA -1.079 51.953 53.050 -0.030 0.000 0.906 45 N CB 1.338 39.748 38.487 -0.129 0.000 1.060 45 N HN 0.220 nan 8.380 nan 0.000 0.468 46 P HA -0.104 nan 4.420 nan 0.000 0.217 46 P C 1.077 178.310 177.300 -0.111 0.000 1.150 46 P CA 1.276 64.313 63.100 -0.104 0.000 0.832 46 P CB 0.348 32.011 31.700 -0.062 0.000 0.787 47 K N -0.481 119.873 120.400 -0.076 0.000 2.002 47 K HA -0.084 4.235 4.320 -0.001 0.000 0.209 47 K C 2.092 178.633 176.600 -0.098 0.000 1.048 47 K CA 2.314 58.560 56.287 -0.068 0.000 0.930 47 K CB -1.597 30.885 32.500 -0.030 0.000 0.714 47 K HN 0.312 nan 8.250 nan 0.000 0.438 48 T N -3.000 111.466 114.554 -0.147 0.000 3.044 48 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 48 T C 1.222 175.819 174.700 -0.170 0.000 1.081 48 T CA 0.773 62.764 62.100 -0.181 0.000 1.040 48 T CB 0.236 68.914 68.868 -0.316 0.000 0.962 48 T HN 0.365 nan 8.240 nan 0.000 0.506 49 G N 1.282 109.992 108.800 -0.150 0.000 2.198 49 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 49 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 49 G C -0.166 174.736 174.900 0.003 0.000 1.025 49 G CA 0.562 45.597 45.100 -0.109 0.000 0.769 49 G HN 0.753 nan 8.290 nan 0.000 0.507 50 K N -1.441 118.949 120.400 -0.016 0.000 2.495 50 K HA 0.808 5.127 4.320 -0.001 0.000 0.268 50 K C -0.681 175.917 176.600 -0.003 0.000 1.008 50 K CA -0.557 55.765 56.287 0.058 0.000 0.882 50 K CB 2.222 34.669 32.500 -0.089 0.000 1.443 50 K HN 0.116 nan 8.250 nan 0.000 0.447 51 T N 0.147 114.717 114.554 0.026 0.000 2.916 51 T HA 0.442 4.791 4.350 -0.001 0.000 0.305 51 T C -1.718 173.014 174.700 0.053 0.000 1.119 51 T CA -0.579 61.505 62.100 -0.027 0.000 1.008 51 T CB 1.354 69.957 68.868 -0.441 0.000 1.129 51 T HN 0.174 nan 8.240 nan 0.000 0.480 52 V N 5.499 125.451 119.914 0.064 0.000 2.328 52 V HA 0.505 4.624 4.120 -0.001 0.000 0.278 52 V C 0.109 176.204 176.094 0.002 0.000 1.021 52 V CA -0.651 61.658 62.300 0.016 0.000 0.838 52 V CB 1.191 32.995 31.823 -0.031 0.000 0.999 52 V HN 0.871 nan 8.190 nan 0.000 0.447 53 M N 6.208 125.812 119.600 0.007 0.000 2.205 53 M HA 0.566 5.045 4.480 -0.001 0.000 0.344 53 M C -1.410 174.948 176.300 0.096 0.000 1.085 53 M CA -0.906 54.404 55.300 0.016 0.000 1.001 53 M CB 1.464 34.047 32.600 -0.028 0.000 1.626 53 M HN 0.578 nan 8.290 nan 0.000 0.442 54 L N 5.896 127.211 121.223 0.153 0.000 2.272 54 L HA 0.658 4.997 4.340 -0.001 0.000 0.284 54 L C -0.910 176.160 176.870 0.333 0.000 1.045 54 L CA 0.078 55.082 54.840 0.273 0.000 0.842 54 L CB 0.761 43.017 42.059 0.328 0.000 1.224 54 L HN 0.749 nan 8.230 nan 0.000 0.430 55 A N 5.338 128.328 122.820 0.285 0.000 2.276 55 A HA 0.644 4.963 4.320 -0.001 0.000 0.316 55 A C -0.543 177.187 177.584 0.243 0.000 1.229 55 A CA -0.492 51.621 52.037 0.128 0.000 0.851 55 A CB -0.046 18.982 19.000 0.048 0.000 1.165 55 A HN 0.745 nan 8.150 nan 0.000 0.513 56 F N 1.289 121.223 119.950 -0.027 0.000 2.688 56 F HA 0.310 4.836 4.527 -0.001 0.000 0.376 56 F C 0.323 176.116 175.800 -0.011 0.000 1.428 56 F CA -0.896 57.068 58.000 -0.060 0.000 1.156 56 F CB 0.543 39.459 39.000 -0.139 0.000 1.141 56 F HN 0.457 nan 8.300 nan 0.000 0.521 57 D N -0.992 119.271 120.400 -0.228 0.000 2.349 57 D HA -0.090 4.550 4.640 -0.001 0.000 0.214 57 D C 1.213 177.605 176.300 0.153 0.000 1.063 57 D CA 0.153 54.092 54.000 -0.103 0.000 0.847 57 D CB -0.669 40.038 40.800 -0.154 0.000 0.933 57 D HN 0.518 nan 8.370 nan 0.000 0.513 58 H N 1.098 120.294 119.070 0.210 0.000 2.489 58 H HA -0.018 4.537 4.556 -0.001 0.000 0.293 58 H C 2.184 177.478 175.328 -0.056 0.000 1.066 58 H CA 1.180 57.315 56.048 0.146 0.000 1.305 58 H CB -0.306 29.497 29.762 0.068 0.000 1.386 58 H HN 0.329 nan 8.280 nan 0.000 0.551 59 G N 1.640 110.533 108.800 0.154 0.000 2.499 59 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.221 59 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.221 59 G C 1.560 176.515 174.900 0.091 0.000 1.109 59 G CA 0.955 46.096 45.100 0.068 0.000 0.749 59 G HN 0.653 nan 8.290 nan 0.000 0.568 60 Y N 0.888 121.273 120.300 0.141 0.000 2.274 60 Y HA 0.041 4.591 4.550 -0.001 0.000 0.290 60 Y C 1.846 177.915 175.900 0.282 0.000 1.145 60 Y CA 1.210 59.423 58.100 0.189 0.000 1.203 60 Y CB -0.530 38.035 38.460 0.175 0.000 0.984 60 Y HN 0.325 nan 8.280 nan 0.000 0.533 61 F N -2.118 117.617 119.950 -0.359 0.000 2.871 61 F HA 0.455 4.982 4.527 -0.001 0.000 0.344 61 F C 1.362 177.081 175.800 -0.134 0.000 1.078 61 F CA -0.434 57.416 58.000 -0.251 0.000 1.149 61 F CB -0.054 38.700 39.000 -0.411 0.000 1.087 61 F HN -0.041 nan 8.300 nan 0.000 0.557 62 Q N 1.420 120.817 119.800 -0.673 0.000 2.280 62 Q HA 0.384 4.723 4.340 -0.001 0.000 0.228 62 Q C 1.215 177.071 176.000 -0.241 0.000 0.857 62 Q CA 0.334 55.782 55.803 -0.592 0.000 0.939 62 Q CB 1.229 29.510 28.738 -0.763 0.000 1.114 62 Q HN 0.604 nan 8.270 nan 0.000 0.514 63 G N 2.047 110.766 108.800 -0.135 0.000 2.598 63 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 63 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 63 G C -2.509 172.366 174.900 -0.041 0.000 1.302 63 G CA -0.675 44.392 45.100 -0.055 0.000 0.903 63 G HN 0.112 nan 8.290 nan 0.000 0.575 64 P HA 0.344 nan 4.420 nan 0.000 0.237 64 P C 0.478 177.770 177.300 -0.013 0.000 1.788 64 P CA 0.061 63.158 63.100 -0.004 0.000 1.061 64 P CB 0.161 31.863 31.700 0.002 0.000 1.967 65 T N 1.584 116.124 114.554 -0.024 0.000 2.908 65 T HA 0.032 4.381 4.350 -0.001 0.000 0.325 65 T C 0.608 175.320 174.700 0.020 0.000 1.092 65 T CA 0.508 62.596 62.100 -0.022 0.000 1.125 65 T CB -0.069 68.775 68.868 -0.039 0.000 1.016 65 T HN 0.246 nan 8.240 nan 0.000 0.550 66 T N 2.650 117.219 114.554 0.024 0.000 2.908 66 T HA 0.364 4.714 4.350 -0.001 0.000 0.301 66 T C 1.560 176.328 174.700 0.114 0.000 1.019 66 T CA 0.464 62.590 62.100 0.044 0.000 1.152 66 T CB 0.216 69.097 68.868 0.021 0.000 0.966 66 T HN 0.988 nan 8.240 nan 0.000 0.540 67 G N 2.386 111.251 108.800 0.108 0.000 2.225 67 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.254 67 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.254 67 G C 0.536 175.535 174.900 0.164 0.000 0.988 67 G CA 0.202 45.415 45.100 0.189 0.000 0.625 67 G HN 0.687 nan 8.290 nan 0.000 0.527 68 L N 0.123 121.396 121.223 0.083 0.000 2.857 68 L HA 0.416 4.755 4.340 -0.001 0.000 0.249 68 L C 1.916 178.797 176.870 0.018 0.000 1.172 68 L CA 0.168 55.010 54.840 0.005 0.000 0.980 68 L CB 0.464 42.522 42.059 -0.002 0.000 1.299 68 L HN 0.088 nan 8.230 nan 0.000 0.535 69 E N 0.939 121.152 120.200 0.022 0.000 2.058 69 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 69 E C 0.537 177.143 176.600 0.009 0.000 0.997 69 E CA 1.140 57.548 56.400 0.014 0.000 0.801 69 E CB 0.124 29.830 29.700 0.010 0.000 0.746 69 E HN 0.152 nan 8.360 nan 0.000 0.450 70 R N 0.676 121.175 120.500 -0.002 0.000 2.487 70 R HA 0.198 4.537 4.340 -0.001 0.000 0.288 70 R C 0.436 176.716 176.300 -0.034 0.000 1.394 70 R CA -0.208 55.886 56.100 -0.010 0.000 1.155 70 R CB 0.734 31.025 30.300 -0.015 0.000 1.156 70 R HN 0.104 nan 8.270 nan 0.000 0.553 71 I N 1.712 122.269 120.570 -0.022 0.000 2.208 71 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 71 I C 1.899 177.961 176.117 -0.092 0.000 1.097 71 I CA 1.662 62.920 61.300 -0.070 0.000 1.363 71 I CB -0.578 37.435 38.000 0.023 0.000 1.051 71 I HN 0.502 nan 8.210 nan 0.000 0.413 72 D N 0.586 120.968 120.400 -0.030 0.000 2.221 72 D HA -0.197 4.442 4.640 -0.001 0.000 0.204 72 D C 2.072 178.326 176.300 -0.077 0.000 0.982 72 D CA 1.352 55.337 54.000 -0.026 0.000 0.857 72 D CB -0.263 40.541 40.800 0.007 0.000 0.934 72 D HN 0.394 nan 8.370 nan 0.000 0.475 73 I N -0.357 120.162 120.570 -0.084 0.000 3.136 73 I HA -0.041 4.128 4.170 -0.001 0.000 0.262 73 I C 2.102 178.146 176.117 -0.121 0.000 1.132 73 I CA 0.056 61.303 61.300 -0.088 0.000 1.450 73 I CB 0.050 38.017 38.000 -0.055 0.000 1.315 73 I HN -0.173 nan 8.210 nan 0.000 0.460 74 N N 0.884 119.516 118.700 -0.112 0.000 2.058 74 N HA -0.101 4.639 4.740 -0.001 0.000 0.191 74 N C 1.629 177.028 175.510 -0.184 0.000 1.037 74 N CA 1.572 54.556 53.050 -0.110 0.000 0.848 74 N CB 0.118 38.566 38.487 -0.066 0.000 1.021 74 N HN 0.131 nan 8.380 nan 0.000 0.422 75 I N -0.066 120.331 120.570 -0.289 0.000 3.035 75 I HA 0.129 4.299 4.170 -0.001 0.000 0.271 75 I C 2.070 177.651 176.117 -0.893 0.000 1.190 75 I CA 0.407 61.423 61.300 -0.474 0.000 1.472 75 I CB -1.432 36.219 38.000 -0.582 0.000 1.116 75 I HN 0.060 nan 8.210 nan 0.000 0.443 76 A N 2.662 124.987 122.820 -0.826 0.000 1.917 76 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 76 A C 0.076 177.136 177.584 -0.874 0.000 1.182 76 A CA 1.928 53.312 52.037 -1.088 0.000 0.633 76 A CB -2.110 16.659 19.000 -0.385 0.000 0.819 76 A HN 0.291 nan 8.150 nan 0.000 0.448 77 P HA -0.113 nan 4.420 nan 0.000 0.219 77 P C 1.327 178.532 177.300 -0.158 0.000 1.146 77 P CA 0.820 63.785 63.100 -0.224 0.000 0.808 77 P CB -0.196 31.428 31.700 -0.128 0.000 0.779 78 L N -2.644 118.405 121.223 -0.290 0.000 2.313 78 L HA -0.055 4.284 4.340 -0.001 0.000 0.214 78 L C 2.332 179.268 176.870 0.110 0.000 1.119 78 L CA 0.766 55.586 54.840 -0.034 0.000 0.809 78 L CB -0.833 41.177 42.059 -0.080 0.000 0.933 78 L HN -0.111 nan 8.230 nan 0.000 0.449 79 F N 1.420 121.373 119.950 0.004 0.000 2.095 79 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 79 F C 2.534 178.300 175.800 -0.058 0.000 1.104 79 F CA 1.329 59.323 58.000 -0.010 0.000 1.232 79 F CB -1.164 37.822 39.000 -0.022 0.000 0.987 79 F HN 0.266 nan 8.300 nan 0.000 0.475 80 E N -0.752 119.450 120.200 0.003 0.000 2.267 80 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 80 E C 0.961 177.386 176.600 -0.292 0.000 0.998 80 E CA 1.618 57.893 56.400 -0.208 0.000 0.830 80 E CB -0.702 28.775 29.700 -0.372 0.000 0.751 80 E HN 0.566 nan 8.360 nan 0.000 0.491 81 H N 0.237 119.349 119.070 0.070 0.000 2.519 81 H HA 0.513 5.069 4.556 -0.001 0.000 0.289 81 H C 0.119 175.469 175.328 0.036 0.000 1.040 81 H CA 0.224 56.296 56.048 0.039 0.000 1.165 81 H CB 0.315 30.094 29.762 0.028 0.000 1.462 81 H HN 0.149 nan 8.280 nan 0.000 0.555 82 A N 0.662 123.557 122.820 0.125 0.000 2.340 82 A HA 0.271 4.590 4.320 -0.001 0.000 0.331 82 A C 0.446 178.058 177.584 0.047 0.000 1.140 82 A CA -0.672 51.425 52.037 0.100 0.000 0.801 82 A CB 1.471 20.564 19.000 0.155 0.000 1.234 82 A HN 0.007 nan 8.150 nan 0.000 0.469 83 D N -0.169 120.243 120.400 0.019 0.000 2.137 83 D HA 0.058 4.697 4.640 -0.001 0.000 0.202 83 D C 0.315 176.605 176.300 -0.018 0.000 0.970 83 D CA 1.743 55.746 54.000 0.005 0.000 0.837 83 D CB 0.451 41.258 40.800 0.011 0.000 0.981 83 D HN 0.301 nan 8.370 nan 0.000 0.475 84 V N 0.621 120.521 119.914 -0.024 0.000 2.932 84 V HA 0.348 4.467 4.120 -0.001 0.000 0.307 84 V C -1.524 174.565 176.094 -0.009 0.000 1.147 84 V CA -0.819 61.453 62.300 -0.047 0.000 0.951 84 V CB 2.120 33.876 31.823 -0.111 0.000 1.031 84 V HN -0.113 nan 8.190 nan 0.000 0.426 85 L N 5.895 127.103 121.223 -0.025 0.000 2.344 85 L HA 0.686 5.026 4.340 -0.001 0.000 0.272 85 L C -0.267 176.526 176.870 -0.129 0.000 1.035 85 L CA -0.530 54.315 54.840 0.009 0.000 0.807 85 L CB 1.733 43.785 42.059 -0.012 0.000 1.237 85 L HN 0.747 nan 8.230 nan 0.000 0.442 86 M N 4.176 123.628 119.600 -0.247 0.000 2.151 86 M HA 0.577 5.057 4.480 -0.001 0.000 0.290 86 M C -1.008 174.849 176.300 -0.737 0.000 0.965 86 M CA -0.241 54.836 55.300 -0.371 0.000 0.930 86 M CB 1.288 33.750 32.600 -0.230 0.000 1.560 86 M HN 0.908 nan 8.290 nan 0.000 0.438 87 C N 0.165 119.083 119.300 -0.636 0.000 3.316 87 C HA 0.894 5.354 4.460 -0.001 0.000 0.360 87 C C 0.405 175.201 174.990 -0.323 0.000 1.560 87 C CA -0.249 58.367 59.018 -0.671 0.000 1.229 87 C CB 1.345 28.542 27.740 -0.905 0.000 1.823 87 C HN 0.931 nan 8.230 nan 0.000 0.440 88 T N -0.983 113.453 114.554 -0.197 0.000 2.828 88 T HA 0.364 4.713 4.350 -0.001 0.000 0.290 88 T C 1.123 175.770 174.700 -0.088 0.000 1.019 88 T CA 0.065 62.096 62.100 -0.115 0.000 1.031 88 T CB 0.620 69.470 68.868 -0.031 0.000 1.001 88 T HN 1.113 nan 8.240 nan 0.000 0.531 89 R N 0.328 120.786 120.500 -0.070 0.000 2.148 89 R HA 0.086 4.425 4.340 -0.001 0.000 0.223 89 R C 2.252 178.540 176.300 -0.019 0.000 1.088 89 R CA 1.197 57.267 56.100 -0.050 0.000 0.985 89 R CB -1.128 29.144 30.300 -0.047 0.000 0.880 89 R HN 0.704 nan 8.270 nan 0.000 0.451 90 G N 1.998 110.795 108.800 -0.005 0.000 2.433 90 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 90 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 90 G C 1.487 176.407 174.900 0.033 0.000 1.186 90 G CA 0.667 45.777 45.100 0.017 0.000 0.779 90 G HN 0.145 nan 8.290 nan 0.000 0.543 91 I N 0.489 121.086 120.570 0.046 0.000 2.179 91 I HA -0.086 4.084 4.170 -0.001 0.000 0.242 91 I C 2.726 178.896 176.117 0.089 0.000 1.088 91 I CA 0.837 62.191 61.300 0.090 0.000 1.357 91 I CB -0.886 37.197 38.000 0.138 0.000 1.051 91 I HN 0.151 nan 8.210 nan 0.000 0.409 92 L N 1.118 122.367 121.223 0.042 0.000 1.990 92 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 92 L C 2.765 179.647 176.870 0.020 0.000 1.072 92 L CA 1.930 56.782 54.840 0.019 0.000 0.755 92 L CB -0.564 41.472 42.059 -0.038 0.000 0.889 92 L HN 0.110 nan 8.230 nan 0.000 0.432 93 R N -0.795 119.713 120.500 0.014 0.000 2.081 93 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 93 R C 2.346 178.663 176.300 0.028 0.000 1.131 93 R CA 1.650 57.759 56.100 0.014 0.000 0.960 93 R CB -0.463 29.842 30.300 0.008 0.000 0.856 93 R HN 0.665 nan 8.270 nan 0.000 0.436 94 S N -0.059 115.665 115.700 0.040 0.000 2.377 94 S HA -0.058 4.411 4.470 -0.001 0.000 0.223 94 S C 1.834 176.468 174.600 0.058 0.000 1.030 94 S CA 1.056 59.283 58.200 0.045 0.000 0.970 94 S CB 0.082 63.310 63.200 0.046 0.000 0.830 94 S HN 0.267 nan 8.310 nan 0.000 0.473 95 V N -1.915 118.048 119.914 0.082 0.000 3.392 95 V HA 0.516 4.636 4.120 -0.001 0.000 0.294 95 V C -0.252 175.936 176.094 0.156 0.000 1.561 95 V CA -0.638 61.724 62.300 0.104 0.000 1.056 95 V CB 0.192 32.078 31.823 0.104 0.000 0.882 95 V HN 0.237 nan 8.190 nan 0.000 0.440 96 V N 2.714 122.706 119.914 0.130 0.000 2.370 96 V HA 0.505 4.624 4.120 -0.001 0.000 0.279 96 V C -2.445 173.682 176.094 0.055 0.000 1.029 96 V CA -1.758 60.603 62.300 0.101 0.000 0.870 96 V CB 1.128 32.934 31.823 -0.029 0.000 0.984 96 V HN 0.262 nan 8.190 nan 0.000 0.451 97 P HA 0.241 nan 4.420 nan 0.000 0.276 97 P C -2.097 175.212 177.300 0.016 0.000 1.235 97 P CA -1.418 61.719 63.100 0.062 0.000 0.772 97 P CB 0.542 32.300 31.700 0.096 0.000 0.871 98 P HA -0.203 nan 4.420 nan 0.000 0.216 98 P C 1.029 178.327 177.300 -0.004 0.000 1.150 98 P CA 1.596 64.691 63.100 -0.007 0.000 0.843 98 P CB -0.241 31.458 31.700 -0.001 0.000 0.787 99 A N -1.195 121.632 122.820 0.012 0.000 2.239 99 A HA -0.061 4.258 4.320 -0.001 0.000 0.209 99 A C 1.830 179.426 177.584 0.020 0.000 1.171 99 A CA 1.304 53.350 52.037 0.015 0.000 0.768 99 A CB -1.558 17.455 19.000 0.021 0.000 0.790 99 A HN 0.179 nan 8.150 nan 0.000 0.478 100 T N 0.189 114.755 114.554 0.021 0.000 2.897 100 T HA -0.161 4.188 4.350 -0.001 0.000 0.271 100 T C 1.083 175.786 174.700 0.005 0.000 1.084 100 T CA 1.076 63.197 62.100 0.035 0.000 1.123 100 T CB -0.496 68.355 68.868 -0.028 0.000 0.865 100 T HN 0.675 nan 8.240 nan 0.000 0.496 101 N N 0.662 119.355 118.700 -0.012 0.000 2.721 101 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 101 N C -0.281 175.219 175.510 -0.016 0.000 1.072 101 N CA 0.457 53.501 53.050 -0.010 0.000 0.710 101 N CB -0.773 37.715 38.487 0.002 0.000 0.993 101 N HN 0.422 nan 8.380 nan 0.000 0.547 102 R N -0.080 120.396 120.500 -0.039 0.000 2.637 102 R HA 0.597 4.936 4.340 -0.001 0.000 0.291 102 R C -2.395 173.872 176.300 -0.054 0.000 0.963 102 R CA -1.925 54.151 56.100 -0.040 0.000 0.901 102 R CB 1.078 31.353 30.300 -0.042 0.000 1.160 102 R HN -0.032 nan 8.270 nan 0.000 0.457 103 P HA 0.025 nan 4.420 nan 0.000 0.268 103 P C -1.160 176.097 177.300 -0.072 0.000 1.205 103 P CA -0.356 62.714 63.100 -0.050 0.000 0.771 103 P CB 0.793 32.467 31.700 -0.044 0.000 0.858 104 V N 1.336 121.202 119.914 -0.079 0.000 2.769 104 V HA 0.579 4.699 4.120 -0.001 0.000 0.312 104 V C -0.727 175.305 176.094 -0.103 0.000 1.061 104 V CA -0.889 61.348 62.300 -0.105 0.000 0.931 104 V CB 2.355 34.105 31.823 -0.122 0.000 1.010 104 V HN 0.171 nan 8.190 nan 0.000 0.433 105 V N 6.169 126.008 119.914 -0.125 0.000 2.311 105 V HA 0.380 4.499 4.120 -0.001 0.000 0.275 105 V C 0.221 176.225 176.094 -0.150 0.000 1.022 105 V CA -0.401 61.827 62.300 -0.120 0.000 0.830 105 V CB 1.100 32.853 31.823 -0.117 0.000 1.012 105 V HN 0.843 nan 8.190 nan 0.000 0.452 106 L N 5.086 126.230 121.223 -0.132 0.000 2.410 106 L HA 0.333 4.673 4.340 -0.001 0.000 0.273 106 L C 0.854 177.623 176.870 -0.168 0.000 1.144 106 L CA -0.277 54.474 54.840 -0.149 0.000 0.863 106 L CB 0.645 42.634 42.059 -0.116 0.000 1.140 106 L HN 0.656 nan 8.230 nan 0.000 0.463 107 R N 4.045 124.420 120.500 -0.209 0.000 2.370 107 R HA 0.246 4.585 4.340 -0.001 0.000 0.309 107 R C 0.058 176.208 176.300 -0.250 0.000 1.059 107 R CA 0.469 56.414 56.100 -0.258 0.000 0.981 107 R CB 0.850 30.954 30.300 -0.326 0.000 0.972 107 R HN 0.636 nan 8.270 nan 0.000 0.437 108 A N 3.426 126.108 122.820 -0.230 0.000 2.564 108 A HA 0.262 4.581 4.320 -0.001 0.000 0.279 108 A C -0.330 177.145 177.584 -0.182 0.000 1.232 108 A CA 0.059 51.990 52.037 -0.176 0.000 0.950 108 A CB -0.103 18.823 19.000 -0.124 0.000 1.138 108 A HN 0.807 nan 8.150 nan 0.000 0.526 109 S N -1.676 113.860 115.700 -0.275 0.000 2.638 109 S HA 0.944 5.414 4.470 -0.001 0.000 0.302 109 S C 0.083 174.516 174.600 -0.277 0.000 1.096 109 S CA -0.148 57.926 58.200 -0.211 0.000 0.953 109 S CB 1.986 65.088 63.200 -0.163 0.000 1.107 109 S HN 1.468 nan 8.310 nan 0.000 0.503 110 G N -0.682 108.091 108.800 -0.046 0.000 2.356 110 G HA2 0.626 4.585 3.960 -0.001 0.000 0.281 110 G HA3 0.626 4.585 3.960 -0.001 0.000 0.281 110 G C 0.026 175.013 174.900 0.144 0.000 1.246 110 G CA 0.221 45.409 45.100 0.146 0.000 0.889 110 G HN 2.094 nan 8.290 nan 0.000 0.486 111 A N -1.142 121.769 122.820 0.151 0.000 3.080 111 A HA -0.109 4.210 4.320 -0.001 0.000 0.254 111 A C 0.476 178.098 177.584 0.062 0.000 1.277 111 A CA 1.912 53.996 52.037 0.078 0.000 1.065 111 A CB -2.546 16.468 19.000 0.023 0.000 1.160 111 A HN 2.457 nan 8.150 nan 0.000 0.886 112 N N 0.223 118.994 118.700 0.118 0.000 2.459 112 N HA 0.787 5.526 4.740 -0.001 0.000 0.288 112 N C -0.292 175.305 175.510 0.145 0.000 1.186 112 N CA 0.056 53.155 53.050 0.082 0.000 0.917 112 N CB 1.287 39.793 38.487 0.032 0.000 1.219 112 N HN 0.597 nan 8.380 nan 0.000 0.525 113 S N -0.881 114.893 115.700 0.122 0.000 2.671 113 S HA 0.417 4.886 4.470 -0.001 0.000 0.299 113 S C 1.211 175.905 174.600 0.156 0.000 1.116 113 S CA -0.988 57.290 58.200 0.129 0.000 0.912 113 S CB 0.974 64.215 63.200 0.067 0.000 1.130 113 S HN 0.683 nan 8.310 nan 0.000 0.501 114 I N -1.304 119.331 120.570 0.109 0.000 3.444 114 I HA 0.147 4.316 4.170 -0.001 0.000 0.287 114 I C 0.633 176.785 176.117 0.059 0.000 1.302 114 I CA 0.878 62.235 61.300 0.095 0.000 1.368 114 I CB -0.530 37.473 38.000 0.005 0.000 1.048 114 I HN 0.457 nan 8.210 nan 0.000 0.487 115 L N 1.177 122.430 121.223 0.048 0.000 2.592 115 L HA 0.424 4.763 4.340 -0.001 0.000 0.227 115 L C 1.068 177.961 176.870 0.038 0.000 1.127 115 L CA 0.132 54.993 54.840 0.035 0.000 0.884 115 L CB -0.202 41.872 42.059 0.026 0.000 1.065 115 L HN 0.456 nan 8.230 nan 0.000 0.457 116 A N -0.338 122.510 122.820 0.048 0.000 2.525 116 A HA 0.464 4.783 4.320 -0.001 0.000 0.291 116 A C -0.933 176.679 177.584 0.046 0.000 1.268 116 A CA -0.503 51.559 52.037 0.043 0.000 0.712 116 A CB 0.794 19.816 19.000 0.035 0.000 1.320 116 A HN 0.030 nan 8.150 nan 0.000 0.456 117 E N -0.316 119.915 120.200 0.053 0.000 2.465 117 E HA 0.135 4.485 4.350 -0.001 0.000 0.260 117 E C 0.558 177.155 176.600 -0.005 0.000 0.980 117 E CA 0.104 56.537 56.400 0.056 0.000 0.927 117 E CB 0.518 30.315 29.700 0.162 0.000 0.934 117 E HN 0.668 nan 8.360 nan 0.000 0.459 118 L N 3.918 125.113 121.223 -0.047 0.000 2.109 118 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 118 L C 1.832 178.467 176.870 -0.393 0.000 1.086 118 L CA 2.159 56.925 54.840 -0.123 0.000 0.760 118 L CB -0.489 41.532 42.059 -0.064 0.000 0.910 118 L HN 0.692 nan 8.230 nan 0.000 0.437 119 S N -1.165 114.208 115.700 -0.544 0.000 2.607 119 S HA -0.017 4.452 4.470 -0.001 0.000 0.224 119 S C 1.086 175.463 174.600 -0.371 0.000 0.969 119 S CA 0.056 57.616 58.200 -1.066 0.000 0.927 119 S CB -1.005 61.778 63.200 -0.695 0.000 0.772 119 S HN 0.502 nan 8.310 nan 0.000 0.533 120 N N 2.937 121.472 118.700 -0.275 0.000 2.895 120 N HA 0.183 4.922 4.740 -0.001 0.000 0.277 120 N C -0.787 174.575 175.510 -0.246 0.000 1.185 120 N CA 0.128 52.879 53.050 -0.498 0.000 1.106 120 N CB -0.193 37.937 38.487 -0.596 0.000 1.422 120 N HN 0.551 nan 8.380 nan 0.000 0.521 121 E N 0.243 120.380 120.200 -0.105 0.000 2.244 121 E HA 0.742 5.092 4.350 -0.001 0.000 0.266 121 E C -0.999 175.595 176.600 -0.011 0.000 0.914 121 E CA -1.064 55.347 56.400 0.018 0.000 0.794 121 E CB 1.809 31.608 29.700 0.165 0.000 1.210 121 E HN 0.459 nan 8.360 nan 0.000 0.414 122 A N 1.392 124.207 122.820 -0.007 0.000 2.485 122 A HA 0.540 4.860 4.320 -0.001 0.000 0.292 122 A C -0.754 176.816 177.584 -0.024 0.000 1.147 122 A CA -0.648 51.378 52.037 -0.018 0.000 0.750 122 A CB 1.119 20.104 19.000 -0.025 0.000 1.331 122 A HN 0.364 nan 8.150 nan 0.000 0.419 123 V N 0.877 120.773 119.914 -0.031 0.000 2.585 123 V HA 0.312 4.431 4.120 -0.001 0.000 0.296 123 V C 1.244 177.312 176.094 -0.044 0.000 1.035 123 V CA 1.123 63.396 62.300 -0.045 0.000 1.084 123 V CB 0.944 32.742 31.823 -0.041 0.000 0.953 123 V HN 1.180 nan 8.190 nan 0.000 0.483 124 A N 5.891 128.673 122.820 -0.063 0.000 2.390 124 A HA 0.614 4.934 4.320 -0.001 0.000 0.232 124 A C -0.013 177.540 177.584 -0.052 0.000 1.233 124 A CA 0.168 52.172 52.037 -0.056 0.000 0.907 124 A CB -0.067 18.883 19.000 -0.082 0.000 0.967 124 A HN 0.950 nan 8.150 nan 0.000 0.512 125 L N -3.912 117.280 121.223 -0.053 0.000 2.724 125 L HA 0.601 4.940 4.340 -0.001 0.000 0.258 125 L C -0.466 176.380 176.870 -0.041 0.000 0.967 125 L CA -1.027 53.787 54.840 -0.044 0.000 0.891 125 L CB 0.586 42.614 42.059 -0.051 0.000 1.456 125 L HN 0.090 nan 8.230 nan 0.000 0.416 126 S N 0.554 116.235 115.700 -0.032 0.000 2.584 126 S HA 0.440 4.910 4.470 -0.001 0.000 0.273 126 S C 1.024 175.606 174.600 -0.030 0.000 1.311 126 S CA -0.047 58.136 58.200 -0.028 0.000 1.034 126 S CB 0.969 64.156 63.200 -0.021 0.000 0.939 126 S HN 0.937 nan 8.310 nan 0.000 0.513 127 M N 1.510 121.093 119.600 -0.028 0.000 2.202 127 M HA -0.095 4.385 4.480 -0.001 0.000 0.262 127 M C 1.460 177.745 176.300 -0.023 0.000 1.063 127 M CA 1.992 57.275 55.300 -0.028 0.000 1.097 127 M CB -1.068 31.517 32.600 -0.025 0.000 1.382 127 M HN 0.955 nan 8.290 nan 0.000 0.413 128 D N -0.295 120.093 120.400 -0.020 0.000 2.106 128 D HA -0.258 4.382 4.640 -0.001 0.000 0.191 128 D C 1.672 177.961 176.300 -0.018 0.000 0.997 128 D CA 2.093 56.083 54.000 -0.017 0.000 0.834 128 D CB -0.312 40.479 40.800 -0.015 0.000 0.956 128 D HN 0.512 nan 8.370 nan 0.000 0.448 129 D N -0.982 119.405 120.400 -0.021 0.000 2.149 129 D HA 0.022 4.662 4.640 -0.001 0.000 0.201 129 D C 2.000 178.283 176.300 -0.027 0.000 0.972 129 D CA 1.382 55.369 54.000 -0.022 0.000 0.835 129 D CB -0.457 40.329 40.800 -0.024 0.000 0.966 129 D HN 0.284 nan 8.370 nan 0.000 0.476 130 A N -0.023 122.777 122.820 -0.032 0.000 1.940 130 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 130 A C 2.493 180.059 177.584 -0.029 0.000 1.176 130 A CA 1.565 53.579 52.037 -0.038 0.000 0.631 130 A CB -0.784 18.191 19.000 -0.042 0.000 0.814 130 A HN 0.211 nan 8.150 nan 0.000 0.446 131 V N -0.296 119.605 119.914 -0.022 0.000 2.453 131 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 131 V C 2.593 178.679 176.094 -0.013 0.000 1.048 131 V CA 2.042 64.333 62.300 -0.015 0.000 1.049 131 V CB -0.713 31.103 31.823 -0.011 0.000 0.672 131 V HN 0.673 nan 8.190 nan 0.000 0.457 132 R N -0.174 120.317 120.500 -0.015 0.000 2.152 132 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 132 R C 1.780 178.071 176.300 -0.015 0.000 1.117 132 R CA 1.285 57.377 56.100 -0.013 0.000 0.981 132 R CB -0.103 30.189 30.300 -0.013 0.000 0.870 132 R HN 0.442 nan 8.270 nan 0.000 0.451 133 L N 0.770 121.981 121.223 -0.021 0.000 2.628 133 L HA 0.092 4.431 4.340 -0.001 0.000 0.229 133 L C 0.102 176.956 176.870 -0.026 0.000 1.137 133 L CA -0.208 54.617 54.840 -0.025 0.000 0.909 133 L CB -0.112 41.927 42.059 -0.035 0.000 1.137 133 L HN 0.285 nan 8.230 nan 0.000 0.470 134 N N 0.447 119.136 118.700 -0.019 0.000 2.738 134 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 134 N C -0.240 175.256 175.510 -0.022 0.000 1.047 134 N CA 0.539 53.580 53.050 -0.014 0.000 0.707 134 N CB -0.879 37.601 38.487 -0.011 0.000 0.937 134 N HN 0.186 nan 8.380 nan 0.000 0.545 135 S N -0.651 115.032 115.700 -0.028 0.000 2.603 135 S HA 0.217 4.686 4.470 -0.001 0.000 0.268 135 S C 1.395 175.978 174.600 -0.029 0.000 1.317 135 S CA -0.273 57.903 58.200 -0.039 0.000 1.012 135 S CB 1.347 64.518 63.200 -0.049 0.000 0.926 135 S HN 0.489 nan 8.310 nan 0.000 0.539 136 C N 1.310 120.589 119.300 -0.035 0.000 2.590 136 C HA 0.633 5.092 4.460 -0.001 0.000 0.272 136 C C 1.140 176.118 174.990 -0.021 0.000 1.338 136 C CA 0.202 59.206 59.018 -0.023 0.000 1.746 136 C CB -1.331 26.393 27.740 -0.027 0.000 2.020 136 C HN 0.902 nan 8.230 nan 0.000 0.531 137 A N -0.272 122.525 122.820 -0.037 0.000 2.586 137 A HA 0.633 4.953 4.320 -0.001 0.000 0.291 137 A C -1.252 176.298 177.584 -0.057 0.000 1.062 137 A CA -0.156 51.860 52.037 -0.036 0.000 0.666 137 A CB 0.472 19.458 19.000 -0.022 0.000 1.281 137 A HN 0.587 nan 8.150 nan 0.000 0.421 138 V N -2.113 117.766 119.914 -0.058 0.000 2.769 138 V HA 1.006 5.126 4.120 -0.001 0.000 0.312 138 V C 0.070 176.114 176.094 -0.083 0.000 1.061 138 V CA -0.254 62.000 62.300 -0.077 0.000 0.931 138 V CB 1.119 32.899 31.823 -0.071 0.000 1.010 138 V HN 2.344 nan 8.190 nan 0.000 0.433 139 A N 2.330 125.083 122.820 -0.112 0.000 2.435 139 A HA 1.085 5.404 4.320 -0.001 0.000 0.304 139 A C -0.227 177.269 177.584 -0.147 0.000 1.064 139 A CA -0.190 51.775 52.037 -0.119 0.000 0.727 139 A CB 1.811 20.734 19.000 -0.127 0.000 1.284 139 A HN 2.435 nan 8.150 nan 0.000 0.415 140 A N 0.831 123.571 122.820 -0.134 0.000 2.593 140 A HA 0.757 5.076 4.320 -0.001 0.000 0.290 140 A C -1.412 176.086 177.584 -0.145 0.000 1.126 140 A CA -0.583 51.367 52.037 -0.145 0.000 0.695 140 A CB 1.238 20.172 19.000 -0.111 0.000 1.290 140 A HN 0.694 nan 8.150 nan 0.000 0.414 141 Q N 0.329 120.031 119.800 -0.162 0.000 2.256 141 Q HA 0.500 4.840 4.340 -0.001 0.000 0.257 141 Q C -0.872 174.937 176.000 -0.319 0.000 0.936 141 Q CA -0.461 55.174 55.803 -0.280 0.000 0.903 141 Q CB 2.057 30.564 28.738 -0.384 0.000 1.263 141 Q HN 0.711 nan 8.270 nan 0.000 0.440 142 V N 3.445 123.159 119.914 -0.334 0.000 2.581 142 V HA 0.424 4.543 4.120 -0.001 0.000 0.303 142 V C -1.585 174.329 176.094 -0.300 0.000 1.041 142 V CA -0.431 61.744 62.300 -0.210 0.000 0.907 142 V CB 1.112 32.884 31.823 -0.084 0.000 0.994 142 V HN 0.719 nan 8.190 nan 0.000 0.442 143 Y N 6.503 126.863 120.300 0.099 0.000 2.658 143 Y HA 0.485 5.035 4.550 -0.001 0.000 0.362 143 Y C 0.363 176.349 175.900 0.144 0.000 1.017 143 Y CA -1.039 57.143 58.100 0.137 0.000 1.134 143 Y CB 0.506 39.044 38.460 0.130 0.000 1.144 143 Y HN 0.394 nan 8.280 nan 0.000 0.655 144 I N 0.997 121.718 120.570 0.252 0.000 2.815 144 I HA 0.048 4.217 4.170 -0.001 0.000 0.291 144 I C 1.513 177.805 176.117 0.290 0.000 1.209 144 I CA 1.066 62.494 61.300 0.214 0.000 1.431 144 I CB 0.019 38.076 38.000 0.094 0.000 1.351 144 I HN 0.840 nan 8.210 nan 0.000 0.585 145 G N 4.471 113.392 108.800 0.202 0.000 2.284 145 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 145 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 145 G C 0.560 175.521 174.900 0.101 0.000 0.997 145 G CA 0.530 45.719 45.100 0.149 0.000 0.621 145 G HN 0.615 nan 8.290 nan 0.000 0.534 146 S N -0.465 115.318 115.700 0.139 0.000 2.655 146 S HA 0.453 4.922 4.470 -0.001 0.000 0.265 146 S C 1.258 175.865 174.600 0.012 0.000 1.240 146 S CA 0.363 58.605 58.200 0.071 0.000 0.986 146 S CB 1.663 64.909 63.200 0.077 0.000 0.985 146 S HN 0.485 nan 8.310 nan 0.000 0.562 147 E N -0.309 119.846 120.200 -0.075 0.000 2.110 147 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 147 E C -0.172 176.219 176.600 -0.349 0.000 0.988 147 E CA 1.419 57.671 56.400 -0.247 0.000 0.804 147 E CB -0.056 29.416 29.700 -0.380 0.000 0.745 147 E HN 0.697 nan 8.360 nan 0.000 0.458 148 Y N 0.505 120.812 120.300 0.010 0.000 2.774 148 Y HA 0.181 4.731 4.550 -0.001 0.000 0.305 148 Y C 1.302 177.270 175.900 0.114 0.000 1.067 148 Y CA -0.287 57.842 58.100 0.048 0.000 1.304 148 Y CB 0.277 38.738 38.460 0.002 0.000 1.209 148 Y HN 0.136 nan 8.280 nan 0.000 0.543 149 E N -0.210 120.120 120.200 0.216 0.000 2.153 149 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 149 E C 1.518 178.246 176.600 0.213 0.000 0.988 149 E CA 1.387 57.925 56.400 0.230 0.000 0.811 149 E CB 0.094 29.901 29.700 0.177 0.000 0.746 149 E HN 0.695 nan 8.360 nan 0.000 0.466 150 H N 0.571 119.709 119.070 0.113 0.000 2.293 150 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 150 H C 2.153 177.543 175.328 0.103 0.000 1.082 150 H CA 2.380 58.481 56.048 0.089 0.000 1.308 150 H CB -0.194 29.609 29.762 0.068 0.000 1.375 150 H HN 0.076 nan 8.280 nan 0.000 0.495 151 Q N 0.437 120.310 119.800 0.122 0.000 2.135 151 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 151 Q C 2.548 178.569 176.000 0.036 0.000 0.981 151 Q CA 2.028 57.863 55.803 0.053 0.000 0.856 151 Q CB -0.581 28.246 28.738 0.148 0.000 0.902 151 Q HN 0.625 nan 8.270 nan 0.000 0.425 152 S N -1.100 114.671 115.700 0.119 0.000 2.383 152 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 152 S C 1.969 176.584 174.600 0.026 0.000 1.026 152 S CA 1.157 59.430 58.200 0.123 0.000 0.981 152 S CB -0.468 62.888 63.200 0.260 0.000 0.818 152 S HN 0.430 nan 8.310 nan 0.000 0.472 153 I N 1.502 122.069 120.570 -0.005 0.000 2.333 153 I HA -0.041 4.128 4.170 -0.001 0.000 0.246 153 I C 2.703 178.773 176.117 -0.079 0.000 1.106 153 I CA 0.954 62.229 61.300 -0.041 0.000 1.411 153 I CB -0.248 37.731 38.000 -0.035 0.000 1.082 153 I HN 0.197 nan 8.210 nan 0.000 0.420 154 K N 0.777 121.092 120.400 -0.141 0.000 2.160 154 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 154 K C 1.847 178.402 176.600 -0.075 0.000 1.047 154 K CA 1.455 57.659 56.287 -0.138 0.000 0.930 154 K CB -0.222 32.162 32.500 -0.194 0.000 0.720 154 K HN 0.308 nan 8.250 nan 0.000 0.450 155 N N 0.861 119.528 118.700 -0.055 0.000 2.142 155 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 155 N C 1.692 177.174 175.510 -0.047 0.000 1.023 155 N CA 0.931 53.956 53.050 -0.042 0.000 0.852 155 N CB -0.151 38.319 38.487 -0.028 0.000 0.998 155 N HN 0.082 nan 8.380 nan 0.000 0.424 156 I N 1.368 121.909 120.570 -0.049 0.000 2.226 156 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 156 I C 2.245 178.335 176.117 -0.045 0.000 1.100 156 I CA 0.655 61.925 61.300 -0.050 0.000 1.374 156 I CB -0.935 37.035 38.000 -0.049 0.000 1.057 156 I HN 0.082 nan 8.210 nan 0.000 0.413 157 I N 0.560 121.103 120.570 -0.045 0.000 2.118 157 I HA -0.400 3.770 4.170 -0.001 0.000 0.241 157 I C 2.757 178.853 176.117 -0.036 0.000 1.070 157 I CA 1.816 63.093 61.300 -0.040 0.000 1.327 157 I CB -0.318 37.655 38.000 -0.044 0.000 1.034 157 I HN 0.364 nan 8.210 nan 0.000 0.405 158 Q N 0.990 120.767 119.800 -0.038 0.000 2.124 158 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 158 Q C 2.266 178.247 176.000 -0.032 0.000 0.977 158 Q CA 1.538 57.321 55.803 -0.033 0.000 0.850 158 Q CB -0.104 28.614 28.738 -0.033 0.000 0.901 158 Q HN 0.534 nan 8.270 nan 0.000 0.429 159 L N 0.007 121.208 121.223 -0.038 0.000 2.109 159 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 159 L C 2.361 179.211 176.870 -0.034 0.000 1.086 159 L CA 0.548 55.364 54.840 -0.039 0.000 0.760 159 L CB -0.168 41.862 42.059 -0.048 0.000 0.910 159 L HN 0.170 nan 8.230 nan 0.000 0.437 160 V N -0.542 119.352 119.914 -0.033 0.000 2.358 160 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 160 V C 2.065 178.144 176.094 -0.024 0.000 1.047 160 V CA 1.647 63.929 62.300 -0.029 0.000 1.035 160 V CB -0.495 31.311 31.823 -0.029 0.000 0.658 160 V HN 0.396 nan 8.190 nan 0.000 0.452 161 D N 0.674 121.060 120.400 -0.023 0.000 2.123 161 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 161 D C 2.192 178.481 176.300 -0.018 0.000 0.992 161 D CA 1.825 55.814 54.000 -0.019 0.000 0.833 161 D CB -0.232 40.557 40.800 -0.018 0.000 0.954 161 D HN 0.460 nan 8.370 nan 0.000 0.455 162 A N 0.334 123.141 122.820 -0.021 0.000 1.930 162 A HA 0.094 4.414 4.320 -0.001 0.000 0.215 162 A C 2.342 179.915 177.584 -0.019 0.000 1.176 162 A CA 1.743 53.768 52.037 -0.019 0.000 0.632 162 A CB -0.793 18.193 19.000 -0.022 0.000 0.819 162 A HN 0.294 nan 8.150 nan 0.000 0.445 163 G N -0.981 107.806 108.800 -0.021 0.000 2.422 163 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 163 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 163 G C 1.435 176.326 174.900 -0.016 0.000 1.140 163 G CA 1.066 46.154 45.100 -0.020 0.000 0.775 163 G HN 0.304 nan 8.290 nan 0.000 0.545 164 M N 0.634 120.224 119.600 -0.016 0.000 2.279 164 M HA 0.047 4.526 4.480 -0.001 0.000 0.264 164 M C 2.247 178.541 176.300 -0.010 0.000 1.062 164 M CA 0.925 56.217 55.300 -0.014 0.000 1.099 164 M CB -0.688 31.902 32.600 -0.015 0.000 1.394 164 M HN 0.220 nan 8.290 nan 0.000 0.426 165 K N -1.018 119.376 120.400 -0.010 0.000 2.283 165 K HA -0.029 4.291 4.320 -0.001 0.000 0.202 165 K C 1.701 178.298 176.600 -0.005 0.000 1.048 165 K CA 0.791 57.073 56.287 -0.008 0.000 0.948 165 K CB 0.287 32.782 32.500 -0.009 0.000 0.742 165 K HN 0.153 nan 8.250 nan 0.000 0.458 166 V N -0.837 119.074 119.914 -0.005 0.000 3.451 166 V HA 0.168 4.288 4.120 -0.001 0.000 0.288 166 V C 0.484 176.581 176.094 0.005 0.000 1.502 166 V CA 0.710 63.009 62.300 -0.001 0.000 1.026 166 V CB 1.098 32.918 31.823 -0.005 0.000 0.840 166 V HN 0.495 nan 8.190 nan 0.000 0.437 167 G N 1.153 109.955 108.800 0.002 0.000 2.131 167 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.223 167 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.223 167 G C -0.098 174.801 174.900 -0.001 0.000 0.990 167 G CA 0.378 45.482 45.100 0.006 0.000 0.671 167 G HN 0.411 nan 8.290 nan 0.000 0.521 168 M N 1.733 121.328 119.600 -0.008 0.000 2.113 168 M HA 0.603 5.082 4.480 -0.001 0.000 0.352 168 M C -2.339 173.952 176.300 -0.015 0.000 1.170 168 M CA -2.864 52.428 55.300 -0.012 0.000 1.053 168 M CB 1.149 33.739 32.600 -0.017 0.000 1.601 168 M HN -0.043 nan 8.290 nan 0.000 0.459 169 P HA 0.314 nan 4.420 nan 0.000 0.274 169 P C -1.104 176.188 177.300 -0.014 0.000 1.231 169 P CA -0.354 62.742 63.100 -0.007 0.000 0.790 169 P CB 0.721 32.430 31.700 0.015 0.000 0.951 170 T N 2.590 117.134 114.554 -0.017 0.000 2.807 170 T HA 0.513 4.862 4.350 -0.001 0.000 0.279 170 T C -0.298 174.387 174.700 -0.025 0.000 0.993 170 T CA -0.396 61.687 62.100 -0.029 0.000 0.970 170 T CB 0.554 69.400 68.868 -0.036 0.000 0.950 170 T HN 0.312 nan 8.240 nan 0.000 0.441 171 M N 3.238 122.817 119.600 -0.036 0.000 2.149 171 M HA 0.645 5.124 4.480 -0.001 0.000 0.342 171 M C -0.705 175.560 176.300 -0.059 0.000 1.068 171 M CA -0.821 54.458 55.300 -0.035 0.000 0.991 171 M CB 0.771 33.349 32.600 -0.036 0.000 1.596 171 M HN 0.705 nan 8.290 nan 0.000 0.439 172 A N 5.302 128.088 122.820 -0.055 0.000 2.260 172 A HA 0.657 4.976 4.320 -0.001 0.000 0.314 172 A C -0.869 176.666 177.584 -0.082 0.000 1.257 172 A CA -0.610 51.383 52.037 -0.072 0.000 0.871 172 A CB 0.585 19.547 19.000 -0.063 0.000 1.166 172 A HN 0.643 nan 8.150 nan 0.000 0.522 173 V N 2.500 122.348 119.914 -0.109 0.000 2.435 173 V HA 0.487 4.606 4.120 -0.001 0.000 0.290 173 V C 0.674 176.693 176.094 -0.126 0.000 1.030 173 V CA -0.334 61.895 62.300 -0.118 0.000 0.881 173 V CB 1.481 33.231 31.823 -0.121 0.000 0.983 173 V HN 0.960 nan 8.190 nan 0.000 0.445 174 T N 1.442 115.957 114.554 -0.065 0.000 2.739 174 T HA 0.579 4.929 4.350 -0.001 0.000 0.298 174 T C 0.375 175.157 174.700 0.138 0.000 0.929 174 T CA -0.218 61.903 62.100 0.036 0.000 1.014 174 T CB 0.683 69.664 68.868 0.189 0.000 0.914 174 T HN 0.951 nan 8.240 nan 0.000 0.509 175 G N 2.298 111.082 108.800 -0.026 0.000 2.412 175 G HA2 0.608 4.567 3.960 -0.001 0.000 0.318 175 G HA3 0.608 4.567 3.960 -0.001 0.000 0.318 175 G C -0.665 174.473 174.900 0.396 0.000 1.146 175 G CA -0.736 44.454 45.100 0.151 0.000 0.882 175 G HN 0.799 nan 8.290 nan 0.000 0.501 183 D N -1.289 119.059 120.400 -0.087 0.000 2.506 183 D HA 0.019 4.658 4.640 -0.001 0.000 0.254 183 D C 0.778 177.176 176.300 0.164 0.000 1.089 183 D CA -0.636 53.414 54.000 0.084 0.000 1.050 183 D CB 0.663 41.491 40.800 0.046 0.000 1.221 183 D HN -0.082 nan 8.370 nan 0.000 0.589 184 Q N 0.431 120.347 119.800 0.194 0.000 2.045 184 Q HA -0.280 4.060 4.340 -0.001 0.000 0.206 184 Q C 2.046 178.129 176.000 0.139 0.000 0.991 184 Q CA 2.160 58.089 55.803 0.210 0.000 0.851 184 Q CB -0.225 28.589 28.738 0.127 0.000 0.911 184 Q HN 0.695 nan 8.270 nan 0.000 0.418 185 R N -0.779 119.772 120.500 0.085 0.000 2.133 185 R HA -0.239 4.100 4.340 -0.001 0.000 0.247 185 R C 2.255 178.577 176.300 0.036 0.000 1.151 185 R CA 1.868 57.998 56.100 0.050 0.000 0.971 185 R CB -1.157 29.168 30.300 0.043 0.000 0.866 185 R HN 0.423 nan 8.270 nan 0.000 0.447 186 Y N 0.874 121.119 120.300 -0.091 0.000 2.133 186 Y HA -0.146 4.404 4.550 -0.001 0.000 0.287 186 Y C 1.763 177.577 175.900 -0.145 0.000 1.134 186 Y CA 1.639 59.633 58.100 -0.177 0.000 1.133 186 Y CB -0.459 37.791 38.460 -0.350 0.000 0.987 186 Y HN -0.017 nan 8.280 nan 0.000 0.502 187 F N 0.023 119.952 119.950 -0.035 0.000 2.269 187 F HA -0.166 4.360 4.527 -0.001 0.000 0.301 187 F C 2.666 178.365 175.800 -0.169 0.000 1.082 187 F CA 1.454 59.377 58.000 -0.129 0.000 1.360 187 F CB -1.111 37.951 39.000 0.104 0.000 1.041 187 F HN 0.008 nan 8.300 nan 0.000 0.512 188 S N 0.486 116.212 115.700 0.042 0.000 2.351 188 S HA -0.224 4.245 4.470 -0.001 0.000 0.220 188 S C 2.121 176.671 174.600 -0.083 0.000 1.035 188 S CA 1.434 59.620 58.200 -0.024 0.000 1.031 188 S CB -0.771 62.418 63.200 -0.018 0.000 0.928 188 S HN 0.332 nan 8.310 nan 0.000 0.433 189 L N 1.567 122.709 121.223 -0.135 0.000 1.990 189 L HA -0.188 4.151 4.340 -0.001 0.000 0.213 189 L C 2.358 179.126 176.870 -0.170 0.000 1.072 189 L CA 2.206 56.958 54.840 -0.147 0.000 0.755 189 L CB -0.825 41.132 42.059 -0.172 0.000 0.889 189 L HN 0.282 nan 8.230 nan 0.000 0.432 190 A N -1.291 121.354 122.820 -0.291 0.000 1.873 190 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 190 A C 2.339 179.868 177.584 -0.093 0.000 1.186 190 A CA 2.393 54.300 52.037 -0.216 0.000 0.616 190 A CB -1.386 17.426 19.000 -0.314 0.000 0.823 190 A HN 0.641 nan 8.150 nan 0.000 0.442 191 T N -1.696 112.823 114.554 -0.058 0.000 2.777 191 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 191 T C 1.968 176.635 174.700 -0.053 0.000 1.040 191 T CA 1.510 63.586 62.100 -0.040 0.000 1.141 191 T CB -0.279 68.567 68.868 -0.036 0.000 0.868 191 T HN 0.403 nan 8.240 nan 0.000 0.444 192 R N 1.453 121.917 120.500 -0.060 0.000 2.075 192 R HA 0.173 4.513 4.340 -0.001 0.000 0.232 192 R C 2.370 178.641 176.300 -0.047 0.000 1.126 192 R CA 1.154 57.222 56.100 -0.055 0.000 0.963 192 R CB -0.936 29.331 30.300 -0.054 0.000 0.858 192 R HN 0.536 nan 8.270 nan 0.000 0.435 193 I N 0.475 121.016 120.570 -0.049 0.000 2.163 193 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 193 I C 2.334 178.430 176.117 -0.035 0.000 1.085 193 I CA 1.479 62.757 61.300 -0.037 0.000 1.347 193 I CB -0.740 37.240 38.000 -0.034 0.000 1.044 193 I HN 0.328 nan 8.210 nan 0.000 0.408 194 A N 1.018 123.814 122.820 -0.041 0.000 1.883 194 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 194 A C 2.560 180.121 177.584 -0.040 0.000 1.186 194 A CA 2.201 54.214 52.037 -0.041 0.000 0.624 194 A CB -0.881 18.092 19.000 -0.045 0.000 0.822 194 A HN 0.467 nan 8.150 nan 0.000 0.444 195 A N -0.687 122.108 122.820 -0.042 0.000 1.930 195 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 195 A C 1.977 179.538 177.584 -0.038 0.000 1.175 195 A CA 2.015 54.026 52.037 -0.042 0.000 0.627 195 A CB -0.441 18.530 19.000 -0.049 0.000 0.815 195 A HN 0.619 nan 8.150 nan 0.000 0.443 196 E N -1.116 119.062 120.200 -0.035 0.000 2.072 196 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 196 E C 1.932 178.516 176.600 -0.026 0.000 0.982 196 E CA 1.207 57.589 56.400 -0.030 0.000 0.803 196 E CB -0.189 29.495 29.700 -0.028 0.000 0.755 196 E HN 0.352 nan 8.360 nan 0.000 0.453 197 M N -1.011 118.573 119.600 -0.027 0.000 2.149 197 M HA 0.018 4.497 4.480 -0.001 0.000 0.261 197 M C 1.663 177.947 176.300 -0.027 0.000 1.064 197 M CA 1.893 57.178 55.300 -0.025 0.000 1.102 197 M CB -0.448 32.135 32.600 -0.028 0.000 1.369 197 M HN 0.395 nan 8.290 nan 0.000 0.408 198 G N -2.126 106.656 108.800 -0.029 0.000 2.870 198 G HA2 0.105 4.065 3.960 -0.001 0.000 0.216 198 G HA3 0.105 4.065 3.960 -0.001 0.000 0.216 198 G C 0.159 175.040 174.900 -0.031 0.000 0.973 198 G CA -0.093 44.989 45.100 -0.029 0.000 0.807 198 G HN 0.731 nan 8.290 nan 0.000 0.573 199 A N 0.279 123.079 122.820 -0.033 0.000 2.488 199 A HA 0.597 4.916 4.320 -0.001 0.000 0.249 199 A C 1.208 178.774 177.584 -0.030 0.000 1.083 199 A CA 0.881 52.899 52.037 -0.033 0.000 0.768 199 A CB 0.509 19.487 19.000 -0.037 0.000 1.017 199 A HN 0.299 nan 8.150 nan 0.000 0.496 200 Q N 1.012 120.799 119.800 -0.022 0.000 2.212 200 Q HA 0.224 4.563 4.340 -0.001 0.000 0.199 200 Q C -0.183 175.808 176.000 -0.015 0.000 0.950 200 Q CA 1.121 56.911 55.803 -0.021 0.000 0.863 200 Q CB 0.110 28.842 28.738 -0.010 0.000 0.944 200 Q HN 0.795 nan 8.270 nan 0.000 0.465 201 I N 0.782 121.359 120.570 0.011 0.000 2.465 201 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 201 I C -0.857 175.266 176.117 0.011 0.000 1.014 201 I CA -0.992 60.335 61.300 0.044 0.000 1.093 201 I CB 1.868 39.947 38.000 0.131 0.000 1.267 201 I HN -0.082 nan 8.210 nan 0.000 0.431 202 I N 5.347 125.919 120.570 0.003 0.000 2.359 202 I HA 0.361 4.530 4.170 -0.001 0.000 0.294 202 I C -0.040 176.067 176.117 -0.016 0.000 0.987 202 I CA -0.566 60.721 61.300 -0.021 0.000 1.225 202 I CB 1.462 39.440 38.000 -0.037 0.000 1.366 202 I HN 0.594 nan 8.210 nan 0.000 0.466 203 K N 3.999 124.369 120.400 -0.050 0.000 2.292 203 K HA 0.653 4.972 4.320 -0.001 0.000 0.257 203 K C -0.601 175.905 176.600 -0.156 0.000 0.940 203 K CA -0.216 56.022 56.287 -0.081 0.000 0.811 203 K CB 1.754 34.199 32.500 -0.092 0.000 1.120 203 K HN 0.769 nan 8.250 nan 0.000 0.428 204 T N 1.780 116.212 114.554 -0.203 0.000 2.645 204 T HA 0.400 4.749 4.350 -0.001 0.000 0.300 204 T C -1.716 172.708 174.700 -0.461 0.000 1.210 204 T CA -0.535 61.365 62.100 -0.335 0.000 1.034 204 T CB 0.276 69.028 68.868 -0.192 0.000 1.537 204 T HN 0.366 nan 8.240 nan 0.000 0.492 205 Y N 0.581 120.665 120.300 -0.360 0.000 2.419 205 Y HA 0.573 5.123 4.550 -0.001 0.000 0.328 205 Y C -0.111 175.648 175.900 -0.234 0.000 1.162 205 Y CA -0.762 57.163 58.100 -0.291 0.000 1.174 205 Y CB 0.763 39.029 38.460 -0.323 0.000 1.228 205 Y HN 0.624 nan 8.280 nan 0.000 0.473 206 Y N 1.189 121.454 120.300 -0.058 0.000 2.336 206 Y HA 0.521 5.071 4.550 -0.001 0.000 0.331 206 Y C -0.865 174.993 175.900 -0.070 0.000 1.211 206 Y CA -0.380 57.547 58.100 -0.288 0.000 1.346 206 Y CB 0.730 38.954 38.460 -0.394 0.000 1.271 206 Y HN 0.361 nan 8.280 nan 0.000 0.538 207 V N 6.433 125.769 119.914 -0.965 0.000 2.638 207 V HA 0.138 4.258 4.120 -0.001 0.000 0.306 207 V C 0.252 176.005 176.094 -0.568 0.000 1.052 207 V CA -0.575 61.506 62.300 -0.365 0.000 0.885 207 V CB 1.847 33.706 31.823 0.060 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.424 208 E N 2.529 122.694 120.200 -0.059 0.000 2.150 208 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 208 E C 0.818 177.462 176.600 0.074 0.000 0.985 208 E CA 0.878 57.350 56.400 0.120 0.000 0.814 208 E CB 0.316 30.120 29.700 0.173 0.000 0.752 208 E HN 0.408 nan 8.360 nan 0.000 0.466 209 K N -0.763 119.666 120.400 0.048 0.000 2.358 209 K HA 0.300 4.619 4.320 -0.001 0.000 0.260 209 K C -0.338 176.300 176.600 0.063 0.000 0.956 209 K CA 0.289 56.614 56.287 0.064 0.000 0.834 209 K CB 1.387 33.926 32.500 0.065 0.000 1.102 209 K HN 0.184 nan 8.250 nan 0.000 0.431 210 G N 4.098 112.941 108.800 0.072 0.000 2.141 210 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.231 210 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.231 210 G C 0.336 175.278 174.900 0.070 0.000 0.984 210 G CA 0.180 45.320 45.100 0.066 0.000 0.660 210 G HN 0.700 nan 8.290 nan 0.000 0.525 211 F N 1.486 121.370 119.950 -0.110 0.000 2.192 211 F HA -0.058 4.468 4.527 -0.000 0.000 0.301 211 F C 2.387 178.153 175.800 -0.056 0.000 1.079 211 F CA 2.439 60.352 58.000 -0.146 0.000 1.303 211 F CB 0.063 38.879 39.000 -0.306 0.000 1.024 211 F HN 0.439 nan 8.300 nan 0.000 0.494 212 E N -0.082 120.114 120.200 -0.007 0.000 2.085 212 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 212 E C 2.296 178.816 176.600 -0.134 0.000 0.994 212 E CA 1.508 57.867 56.400 -0.068 0.000 0.801 212 E CB -0.332 29.377 29.700 0.015 0.000 0.743 212 E HN 0.471 nan 8.360 nan 0.000 0.453 213 R N 0.487 120.931 120.500 -0.093 0.000 2.096 213 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 213 R C 2.476 178.695 176.300 -0.135 0.000 1.127 213 R CA 0.955 57.004 56.100 -0.084 0.000 0.968 213 R CB -0.240 30.038 30.300 -0.037 0.000 0.861 213 R HN 0.198 nan 8.270 nan 0.000 0.440 214 I N -0.156 120.289 120.570 -0.208 0.000 2.142 214 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 214 I C 2.187 178.115 176.117 -0.315 0.000 1.078 214 I CA 1.272 62.421 61.300 -0.251 0.000 1.343 214 I CB -0.361 37.447 38.000 -0.320 0.000 1.046 214 I HN 0.005 nan 8.210 nan 0.000 0.405 215 V N 1.187 120.816 119.914 -0.476 0.000 2.255 215 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 215 V C 2.747 178.720 176.094 -0.201 0.000 1.051 215 V CA 2.187 64.275 62.300 -0.352 0.000 1.018 215 V CB -0.975 30.637 31.823 -0.352 0.000 0.641 215 V HN 0.521 nan 8.190 nan 0.000 0.445 216 A N 0.185 122.906 122.820 -0.166 0.000 1.940 216 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 216 A C 2.314 179.842 177.584 -0.094 0.000 1.176 216 A CA 2.029 54.002 52.037 -0.108 0.000 0.631 216 A CB -1.094 17.857 19.000 -0.082 0.000 0.814 216 A HN 0.588 nan 8.150 nan 0.000 0.446 217 G N -1.950 106.789 108.800 -0.101 0.000 2.572 217 G HA2 0.076 4.035 3.960 -0.001 0.000 0.216 217 G HA3 0.076 4.035 3.960 -0.001 0.000 0.216 217 G C 0.618 175.469 174.900 -0.082 0.000 1.133 217 G CA 0.783 45.834 45.100 -0.081 0.000 0.791 217 G HN 0.521 nan 8.290 nan 0.000 0.538 218 C N 2.107 121.346 119.300 -0.102 0.000 2.347 218 C HA 0.539 4.998 4.460 -0.001 0.000 0.353 218 C C -0.960 173.977 174.990 -0.088 0.000 1.273 218 C CA -1.871 57.091 59.018 -0.094 0.000 1.861 218 C CB 1.495 29.169 27.740 -0.110 0.000 2.420 218 C HN 0.240 nan 8.230 nan 0.000 0.542 219 P HA 0.081 nan 4.420 nan 0.000 0.255 219 P C -0.139 177.112 177.300 -0.082 0.000 1.248 219 P CA 0.663 63.720 63.100 -0.072 0.000 0.807 219 P CB -0.109 31.556 31.700 -0.057 0.000 1.150 220 V N -5.462 114.398 119.914 -0.091 0.000 3.160 220 V HA 0.693 4.813 4.120 -0.001 0.000 0.310 220 V C -3.195 172.823 176.094 -0.127 0.000 1.181 220 V CA -3.378 58.857 62.300 -0.108 0.000 1.047 220 V CB 1.248 33.021 31.823 -0.084 0.000 1.068 220 V HN -0.374 nan 8.190 nan 0.000 0.441 221 P HA 0.360 nan 4.420 nan 0.000 0.266 221 P C -0.718 176.550 177.300 -0.052 0.000 1.195 221 P CA 0.440 63.417 63.100 -0.204 0.000 0.768 221 P CB 0.325 31.708 31.700 -0.529 0.000 0.838 222 I N 2.630 123.195 120.570 -0.007 0.000 2.474 222 I HA 0.330 4.499 4.170 -0.001 0.000 0.294 222 I C -0.460 175.729 176.117 0.121 0.000 1.005 222 I CA -0.830 60.494 61.300 0.039 0.000 1.113 222 I CB 1.875 39.870 38.000 -0.008 0.000 1.289 222 I HN -0.025 nan 8.210 nan 0.000 0.436 223 V N 6.846 126.824 119.914 0.106 0.000 2.680 223 V HA 0.496 4.616 4.120 -0.001 0.000 0.309 223 V C -0.324 175.800 176.094 0.050 0.000 1.052 223 V CA -0.658 61.700 62.300 0.097 0.000 0.908 223 V CB 2.274 34.136 31.823 0.067 0.000 1.001 223 V HN 0.552 nan 8.190 nan 0.000 0.431 224 I N 1.982 122.585 120.570 0.054 0.000 2.460 224 I HA 0.945 5.115 4.170 -0.001 0.000 0.298 224 I C 0.149 176.248 176.117 -0.030 0.000 0.989 224 I CA -0.438 60.868 61.300 0.011 0.000 1.173 224 I CB 1.765 39.799 38.000 0.056 0.000 1.338 224 I HN 0.599 nan 8.210 nan 0.000 0.456 225 A N 4.055 126.799 122.820 -0.127 0.000 2.316 225 A HA 0.636 4.955 4.320 -0.001 0.000 0.284 225 A C 1.158 178.819 177.584 0.129 0.000 1.115 225 A CA -0.006 52.002 52.037 -0.047 0.000 0.812 225 A CB 0.811 19.674 19.000 -0.230 0.000 1.064 225 A HN 1.054 nan 8.150 nan 0.000 0.489 226 G N 0.616 109.518 108.800 0.169 0.000 2.394 226 G HA2 0.415 4.374 3.960 -0.001 0.000 0.215 226 G HA3 0.415 4.374 3.960 -0.001 0.000 0.215 226 G C 1.145 176.170 174.900 0.210 0.000 1.165 226 G CA 0.996 46.186 45.100 0.151 0.000 0.784 226 G HN 2.319 nan 8.290 nan 0.000 0.535 227 G N 0.040 109.020 108.800 0.301 0.000 2.632 227 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.224 227 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.224 227 G C 0.105 175.071 174.900 0.109 0.000 1.341 227 G CA 0.046 45.286 45.100 0.235 0.000 0.880 227 G HN 1.098 nan 8.290 nan 0.000 0.566 228 K N 0.192 120.623 120.400 0.052 0.000 2.440 228 K HA 0.434 4.754 4.320 -0.001 0.000 0.270 228 K C 0.486 177.074 176.600 -0.020 0.000 0.980 228 K CA 0.376 56.669 56.287 0.010 0.000 0.953 228 K CB 0.542 33.043 32.500 0.002 0.000 0.925 228 K HN 0.685 nan 8.250 nan 0.000 0.497 229 K N 2.382 122.747 120.400 -0.058 0.000 2.489 229 K HA 0.071 4.390 4.320 -0.001 0.000 0.278 229 K C -0.962 175.605 176.600 -0.055 0.000 1.000 229 K CA 0.248 56.484 56.287 -0.086 0.000 1.012 229 K CB 0.212 32.645 32.500 -0.112 0.000 0.903 229 K HN 0.592 nan 8.250 nan 0.000 0.485 230 L N 5.682 126.870 121.223 -0.059 0.000 2.309 230 L HA 0.579 4.918 4.340 -0.001 0.000 0.261 230 L C -2.113 174.729 176.870 -0.047 0.000 1.021 230 L CA -2.791 52.025 54.840 -0.040 0.000 0.823 230 L CB 2.020 44.058 42.059 -0.034 0.000 1.366 230 L HN 0.682 nan 8.230 nan 0.000 0.423 231 P HA 0.022 nan 4.420 nan 0.000 0.265 231 P C -0.301 176.977 177.300 -0.036 0.000 1.193 231 P CA 0.040 63.137 63.100 -0.006 0.000 0.765 231 P CB 0.935 32.651 31.700 0.028 0.000 0.823 232 E N 2.663 122.806 120.200 -0.096 0.000 2.065 232 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 232 E C 2.081 178.616 176.600 -0.108 0.000 1.016 232 E CA 1.408 57.654 56.400 -0.255 0.000 0.818 232 E CB -0.526 28.749 29.700 -0.709 0.000 0.749 232 E HN 0.404 nan 8.360 nan 0.000 0.453 233 R N 0.887 121.464 120.500 0.128 0.000 2.134 233 R HA -0.252 4.088 4.340 -0.001 0.000 0.248 233 R C 1.873 178.216 176.300 0.071 0.000 1.143 233 R CA 2.075 58.338 56.100 0.273 0.000 0.957 233 R CB -0.235 30.217 30.300 0.253 0.000 0.867 233 R HN 0.373 nan 8.270 nan 0.000 0.441 234 E N -0.793 119.421 120.200 0.023 0.000 2.152 234 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 234 E C 1.943 178.520 176.600 -0.039 0.000 0.983 234 E CA 0.833 57.226 56.400 -0.011 0.000 0.818 234 E CB -0.041 29.653 29.700 -0.010 0.000 0.758 234 E HN 0.435 nan 8.360 nan 0.000 0.467 235 A N 1.433 124.220 122.820 -0.056 0.000 1.873 235 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 235 A C 2.204 179.746 177.584 -0.070 0.000 1.186 235 A CA 0.949 52.941 52.037 -0.075 0.000 0.616 235 A CB -0.667 18.274 19.000 -0.099 0.000 0.823 235 A HN 0.114 nan 8.150 nan 0.000 0.442 236 L N -0.718 120.470 121.223 -0.059 0.000 2.042 236 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 236 L C 2.757 179.648 176.870 0.035 0.000 1.076 236 L CA 1.650 56.482 54.840 -0.013 0.000 0.749 236 L CB -0.604 41.457 42.059 0.002 0.000 0.893 236 L HN 0.428 nan 8.230 nan 0.000 0.432 237 E N 0.253 120.459 120.200 0.010 0.000 2.085 237 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 237 E C 2.162 178.754 176.600 -0.014 0.000 0.994 237 E CA 1.819 58.230 56.400 0.018 0.000 0.801 237 E CB -0.159 29.524 29.700 -0.029 0.000 0.743 237 E HN 0.484 nan 8.360 nan 0.000 0.453 238 M N -0.030 119.491 119.600 -0.133 0.000 2.065 238 M HA -0.221 4.258 4.480 -0.001 0.000 0.259 238 M C 2.516 178.621 176.300 -0.326 0.000 1.069 238 M CA 1.868 56.956 55.300 -0.353 0.000 1.110 238 M CB -0.425 32.002 32.600 -0.289 0.000 1.328 238 M HN 0.131 nan 8.290 nan 0.000 0.405 239 C N -0.060 119.158 119.300 -0.137 0.000 2.393 239 C HA -0.226 4.233 4.460 -0.001 0.000 0.276 239 C C 2.327 177.294 174.990 -0.037 0.000 1.215 239 C CA 1.396 60.367 59.018 -0.078 0.000 1.743 239 C CB -1.628 26.107 27.740 -0.009 0.000 2.044 239 C HN 0.928 nan 8.230 nan 0.000 0.464 240 W N 1.030 122.263 121.300 -0.112 0.000 2.335 240 W HA -0.204 4.456 4.660 -0.001 0.000 0.311 240 W C 2.553 179.031 176.519 -0.067 0.000 1.213 240 W CA 1.731 59.039 57.345 -0.061 0.000 1.274 240 W CB -0.355 29.080 29.460 -0.042 0.000 1.148 240 W HN 0.340 nan 8.180 nan 0.000 0.498 241 Q N 0.121 120.013 119.800 0.153 0.000 2.050 241 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 241 Q C 2.405 178.357 176.000 -0.080 0.000 0.980 241 Q CA 1.971 57.803 55.803 0.048 0.000 0.840 241 Q CB -1.437 27.252 28.738 -0.083 0.000 0.898 241 Q HN 0.436 nan 8.270 nan 0.000 0.424 242 A N 1.467 124.151 122.820 -0.226 0.000 1.873 242 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 242 A C 2.101 179.712 177.584 0.045 0.000 1.193 242 A CA 1.548 53.536 52.037 -0.082 0.000 0.629 242 A CB -0.624 18.277 19.000 -0.165 0.000 0.826 242 A HN 0.272 nan 8.150 nan 0.000 0.447 243 I N 0.336 120.846 120.570 -0.099 0.000 2.142 243 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 243 I C 2.199 178.193 176.117 -0.205 0.000 1.078 243 I CA 2.180 63.401 61.300 -0.131 0.000 1.343 243 I CB -1.678 36.200 38.000 -0.204 0.000 1.046 243 I HN 0.430 nan 8.210 nan 0.000 0.405 244 D N 0.723 120.858 120.400 -0.440 0.000 2.228 244 D HA -0.232 4.407 4.640 -0.001 0.000 0.203 244 D C 1.831 178.040 176.300 -0.151 0.000 0.988 244 D CA 1.281 54.990 54.000 -0.486 0.000 0.864 244 D CB 0.027 40.265 40.800 -0.936 0.000 0.928 244 D HN 0.419 nan 8.370 nan 0.000 0.469 245 Q N -1.516 118.291 119.800 0.011 0.000 2.222 245 Q HA 0.329 4.669 4.340 -0.001 0.000 0.206 245 Q C 0.809 176.901 176.000 0.154 0.000 0.877 245 Q CA 0.327 56.226 55.803 0.160 0.000 0.958 245 Q CB 0.978 29.950 28.738 0.390 0.000 1.075 245 Q HN 0.346 nan 8.270 nan 0.000 0.483 246 G N 0.252 109.100 108.800 0.079 0.000 2.148 246 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.203 246 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.203 246 G C 0.226 175.158 174.900 0.053 0.000 0.993 246 G CA -0.173 44.943 45.100 0.026 0.000 0.661 246 G HN 0.487 nan 8.290 nan 0.000 0.518 247 A N 0.100 123.022 122.820 0.171 0.000 2.425 247 A HA 0.713 5.033 4.320 -0.001 0.000 0.242 247 A C 1.436 179.078 177.584 0.097 0.000 1.077 247 A CA 1.118 53.266 52.037 0.185 0.000 0.781 247 A CB 0.505 19.689 19.000 0.307 0.000 1.020 247 A HN 0.989 nan 8.150 nan 0.000 0.494 248 S N -0.153 115.617 115.700 0.116 0.000 2.524 248 S HA 0.449 4.918 4.470 -0.001 0.000 0.215 248 S C 0.693 175.437 174.600 0.241 0.000 0.986 248 S CA 0.392 58.684 58.200 0.153 0.000 0.911 248 S CB 0.188 63.462 63.200 0.123 0.000 0.805 248 S HN 1.470 nan 8.310 nan 0.000 0.501 249 G N 0.860 109.765 108.800 0.175 0.000 2.523 249 G HA2 0.516 4.476 3.960 -0.001 0.000 0.291 249 G HA3 0.516 4.476 3.960 -0.001 0.000 0.291 249 G C -1.685 173.257 174.900 0.071 0.000 1.450 249 G CA -0.288 44.873 45.100 0.102 0.000 0.790 249 G HN 0.545 nan 8.290 nan 0.000 0.496 250 V N -1.770 118.169 119.914 0.042 0.000 2.841 250 V HA 0.839 4.959 4.120 -0.001 0.000 0.310 250 V C -1.710 174.402 176.094 0.031 0.000 1.090 250 V CA -0.954 61.366 62.300 0.033 0.000 0.930 250 V CB 2.106 33.940 31.823 0.019 0.000 1.014 250 V HN 0.822 nan 8.190 nan 0.000 0.425 251 D N 5.318 125.741 120.400 0.038 0.000 2.440 251 D HA 0.473 5.113 4.640 -0.001 0.000 0.239 251 D C -0.472 175.888 176.300 0.100 0.000 1.084 251 D CA -0.491 53.551 54.000 0.069 0.000 0.843 251 D CB 1.520 42.358 40.800 0.063 0.000 1.097 251 D HN 0.549 nan 8.370 nan 0.000 0.531 252 M N 3.832 123.498 119.600 0.109 0.000 2.111 252 M HA 0.339 4.818 4.480 -0.001 0.000 0.351 252 M C 1.084 177.504 176.300 0.201 0.000 1.214 252 M CA -0.505 54.857 55.300 0.103 0.000 1.120 252 M CB 0.758 33.380 32.600 0.037 0.000 1.443 252 M HN 0.556 nan 8.290 nan 0.000 0.429 253 G N 2.914 111.890 108.800 0.292 0.000 2.648 253 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.217 253 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.217 253 G C 1.409 176.305 174.900 -0.008 0.000 1.386 253 G CA 0.162 45.674 45.100 0.687 0.000 0.920 253 G HN 0.525 nan 8.290 nan 0.000 0.540 254 R N 0.599 120.852 120.500 -0.411 0.000 2.103 254 R HA -0.041 4.299 4.340 -0.001 0.000 0.242 254 R C 2.281 178.121 176.300 -0.768 0.000 1.142 254 R CA 1.338 56.782 56.100 -1.094 0.000 0.960 254 R CB -0.387 29.678 30.300 -0.391 0.000 0.858 254 R HN 0.278 nan 8.270 nan 0.000 0.439 255 N N -0.023 118.468 118.700 -0.348 0.000 2.585 255 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 255 N C 1.079 176.459 175.510 -0.217 0.000 1.102 255 N CA 0.991 53.906 53.050 -0.226 0.000 0.920 255 N CB 0.208 38.621 38.487 -0.122 0.000 0.963 255 N HN 0.327 nan 8.380 nan 0.000 0.447 256 I N -0.876 119.540 120.570 -0.256 0.000 3.523 256 I HA -0.044 4.125 4.170 -0.001 0.000 0.244 256 I C 1.610 177.666 176.117 -0.101 0.000 1.110 256 I CA 0.205 61.445 61.300 -0.100 0.000 1.517 256 I CB -0.600 37.449 38.000 0.081 0.000 1.505 256 I HN -0.094 nan 8.210 nan 0.000 0.460 257 F N 1.232 121.188 119.950 0.011 0.000 2.333 257 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 257 F C 2.237 178.023 175.800 -0.024 0.000 1.083 257 F CA 0.792 58.786 58.000 -0.010 0.000 1.395 257 F CB -0.967 38.035 39.000 0.003 0.000 1.056 257 F HN 0.080 nan 8.300 nan 0.000 0.529 258 Q N 0.442 120.013 119.800 -0.383 0.000 2.354 258 Q HA 0.065 4.405 4.340 -0.001 0.000 0.203 258 Q C 1.023 176.943 176.000 -0.134 0.000 0.933 258 Q CA 0.153 55.819 55.803 -0.228 0.000 0.901 258 Q CB 0.173 28.719 28.738 -0.321 0.000 1.007 258 Q HN 0.371 nan 8.270 nan 0.000 0.495 259 S N 0.952 116.575 115.700 -0.127 0.000 2.563 259 S HA -0.069 4.401 4.470 -0.001 0.000 0.284 259 S C 0.567 175.152 174.600 -0.025 0.000 1.331 259 S CA -0.394 57.777 58.200 -0.048 0.000 1.047 259 S CB 0.491 63.673 63.200 -0.030 0.000 0.859 259 S HN 0.187 nan 8.310 nan 0.000 0.514 260 D N 1.482 121.879 120.400 -0.004 0.000 2.264 260 D HA -0.051 4.589 4.640 -0.001 0.000 0.208 260 D C 0.225 176.312 176.300 -0.356 0.000 0.966 260 D CA 1.240 55.139 54.000 -0.169 0.000 0.864 260 D CB -0.062 40.624 40.800 -0.189 0.000 0.933 260 D HN 0.634 nan 8.370 nan 0.000 0.499 261 H N -0.793 118.302 119.070 0.043 0.000 2.348 261 H HA 0.186 4.741 4.556 -0.001 0.000 0.232 261 H C -1.748 173.615 175.328 0.058 0.000 1.419 261 H CA -1.370 54.702 56.048 0.040 0.000 1.416 261 H CB 1.607 31.387 29.762 0.030 0.000 1.510 261 H HN -0.024 nan 8.280 nan 0.000 0.507 262 P HA -0.186 nan 4.420 nan 0.000 0.213 262 P C 1.915 179.216 177.300 0.002 0.000 1.170 262 P CA 0.799 63.916 63.100 0.028 0.000 0.902 262 P CB 0.433 32.136 31.700 0.005 0.000 0.789 263 V N 0.044 119.925 119.914 -0.054 0.000 2.332 263 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 263 V C 2.471 178.487 176.094 -0.131 0.000 1.055 263 V CA 2.279 64.459 62.300 -0.200 0.000 1.038 263 V CB -1.800 29.847 31.823 -0.294 0.000 0.651 263 V HN 0.113 nan 8.190 nan 0.000 0.450 264 A N -0.641 122.177 122.820 -0.004 0.000 1.908 264 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 264 A C 2.163 179.829 177.584 0.138 0.000 1.181 264 A CA 2.462 54.539 52.037 0.067 0.000 0.627 264 A CB -0.568 18.482 19.000 0.083 0.000 0.818 264 A HN 0.463 nan 8.150 nan 0.000 0.445 265 M N -0.158 119.515 119.600 0.122 0.000 2.080 265 M HA -0.128 4.351 4.480 -0.001 0.000 0.260 265 M C 2.129 178.401 176.300 -0.046 0.000 1.068 265 M CA 1.905 57.172 55.300 -0.055 0.000 1.109 265 M CB -0.729 31.799 32.600 -0.120 0.000 1.342 265 M HN 0.456 nan 8.290 nan 0.000 0.405 266 M N -0.196 119.386 119.600 -0.029 0.000 2.080 266 M HA -0.273 4.206 4.480 -0.001 0.000 0.260 266 M C 1.889 178.182 176.300 -0.012 0.000 1.068 266 M CA 1.835 57.127 55.300 -0.014 0.000 1.109 266 M CB -0.770 31.832 32.600 0.003 0.000 1.342 266 M HN 0.236 nan 8.290 nan 0.000 0.405 267 K N 0.566 120.954 120.400 -0.020 0.000 2.147 267 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 267 K C 2.138 178.758 176.600 0.034 0.000 1.049 267 K CA 1.437 57.731 56.287 0.011 0.000 0.936 267 K CB -0.481 32.020 32.500 0.003 0.000 0.722 267 K HN 0.312 nan 8.250 nan 0.000 0.446 268 A N 1.754 124.589 122.820 0.025 0.000 1.865 268 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 268 A C 2.530 180.128 177.584 0.023 0.000 1.191 268 A CA 1.698 53.750 52.037 0.025 0.000 0.623 268 A CB -0.829 18.147 19.000 -0.040 0.000 0.826 268 A HN 0.079 nan 8.150 nan 0.000 0.444 269 V N 0.508 120.418 119.914 -0.007 0.000 2.343 269 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 269 V C 2.669 178.759 176.094 -0.008 0.000 1.051 269 V CA 2.087 64.385 62.300 -0.003 0.000 1.036 269 V CB -1.081 30.733 31.823 -0.015 0.000 0.654 269 V HN 0.618 nan 8.190 nan 0.000 0.451 270 Q N 0.341 120.120 119.800 -0.035 0.000 2.077 270 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 270 Q C 2.476 178.452 176.000 -0.041 0.000 0.989 270 Q CA 2.087 57.816 55.803 -0.123 0.000 0.853 270 Q CB -0.603 28.082 28.738 -0.089 0.000 0.907 270 Q HN 0.667 nan 8.270 nan 0.000 0.418 271 A N 0.908 123.785 122.820 0.095 0.000 1.865 271 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 271 A C 2.479 180.158 177.584 0.158 0.000 1.191 271 A CA 1.734 53.891 52.037 0.200 0.000 0.623 271 A CB -0.953 18.152 19.000 0.174 0.000 0.826 271 A HN 0.206 nan 8.150 nan 0.000 0.444 272 V N -0.405 119.588 119.914 0.131 0.000 2.287 272 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 272 V C 2.585 178.724 176.094 0.074 0.000 1.053 272 V CA 2.164 64.553 62.300 0.148 0.000 1.027 272 V CB -0.831 31.082 31.823 0.151 0.000 0.646 272 V HN 0.387 nan 8.190 nan 0.000 0.447 273 V N -0.567 119.382 119.914 0.058 0.000 2.229 273 V HA -0.246 3.874 4.120 -0.001 0.000 0.243 273 V C 2.236 178.389 176.094 0.099 0.000 1.042 273 V CA 2.285 64.633 62.300 0.080 0.000 1.000 273 V CB -0.851 31.064 31.823 0.154 0.000 0.637 273 V HN 0.615 nan 8.190 nan 0.000 0.446 274 H N -1.256 117.696 119.070 -0.198 0.000 2.372 274 H HA -0.015 4.540 4.556 -0.001 0.000 0.301 274 H C 2.039 177.193 175.328 -0.289 0.000 1.065 274 H CA 1.349 57.203 56.048 -0.323 0.000 1.364 274 H CB 0.193 29.605 29.762 -0.585 0.000 1.406 274 H HN 0.496 nan 8.280 nan 0.000 0.521 275 H N -0.511 118.661 119.070 0.169 0.000 2.575 275 H HA 0.085 4.641 4.556 -0.001 0.000 0.267 275 H C 0.738 176.122 175.328 0.093 0.000 0.966 275 H CA -0.017 56.097 56.048 0.111 0.000 1.165 275 H CB 0.581 30.402 29.762 0.097 0.000 1.433 275 H HN 0.365 nan 8.280 nan 0.000 0.544 276 N N 0.530 119.331 118.700 0.169 0.000 2.984 276 N HA -0.163 4.577 4.740 -0.001 0.000 0.227 276 N C -0.211 175.437 175.510 0.229 0.000 0.903 276 N CA 0.508 53.647 53.050 0.150 0.000 0.995 276 N CB -0.603 37.960 38.487 0.127 0.000 1.065 276 N HN 0.366 nan 8.380 nan 0.000 0.585 277 E N 1.345 121.684 120.200 0.232 0.000 2.508 277 E HA -0.034 4.316 4.350 -0.001 0.000 0.266 277 E C 0.886 177.678 176.600 0.321 0.000 1.010 277 E CA 0.684 57.218 56.400 0.222 0.000 0.955 277 E CB 0.466 30.273 29.700 0.178 0.000 0.946 277 E HN 0.372 nan 8.360 nan 0.000 0.454 278 T N -0.319 114.363 114.554 0.215 0.000 2.868 278 T HA 0.315 4.665 4.350 -0.001 0.000 0.292 278 T C 1.343 176.009 174.700 -0.057 0.000 1.028 278 T CA -0.031 62.099 62.100 0.050 0.000 1.059 278 T CB 1.230 70.050 68.868 -0.080 0.000 0.991 278 T HN 0.409 nan 8.240 nan 0.000 0.531 279 A N 2.577 125.179 122.820 -0.363 0.000 1.903 279 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 279 A C 2.019 179.586 177.584 -0.027 0.000 1.191 279 A CA 2.354 54.310 52.037 -0.134 0.000 0.638 279 A CB -1.238 17.622 19.000 -0.233 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.707 119.638 120.400 -0.090 0.000 2.084 280 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 280 D C 2.207 178.536 176.300 0.047 0.000 0.990 280 D CA 1.374 55.354 54.000 -0.034 0.000 0.826 280 D CB -0.431 40.315 40.800 -0.090 0.000 0.971 280 D HN 0.444 nan 8.370 nan 0.000 0.453 281 R N 0.672 121.192 120.500 0.033 0.000 2.096 281 R HA -0.124 4.216 4.340 -0.001 0.000 0.240 281 R C 2.303 178.670 176.300 0.111 0.000 1.139 281 R CA 1.347 57.487 56.100 0.066 0.000 0.952 281 R CB -0.494 29.841 30.300 0.059 0.000 0.854 281 R HN 0.149 nan 8.270 nan 0.000 0.436 282 A N 0.908 123.799 122.820 0.119 0.000 1.859 282 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 282 A C 2.056 179.741 177.584 0.168 0.000 1.198 282 A CA 1.720 53.836 52.037 0.132 0.000 0.629 282 A CB -1.144 17.934 19.000 0.130 0.000 0.830 282 A HN 0.544 nan 8.150 nan 0.000 0.446 283 Y N 0.676 121.012 120.300 0.060 0.000 2.151 283 Y HA -0.298 4.251 4.550 -0.001 0.000 0.284 283 Y C 2.381 178.374 175.900 0.154 0.000 1.166 283 Y CA 2.371 60.539 58.100 0.113 0.000 1.163 283 Y CB -0.198 38.299 38.460 0.061 0.000 0.974 283 Y HN 0.508 nan 8.280 nan 0.000 0.511 284 E N 0.152 120.611 120.200 0.432 0.000 2.058 284 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 284 E C 2.220 178.900 176.600 0.134 0.000 0.997 284 E CA 1.491 58.059 56.400 0.279 0.000 0.801 284 E CB -0.392 29.391 29.700 0.138 0.000 0.746 284 E HN 0.537 nan 8.360 nan 0.000 0.450 285 L N 0.611 121.896 121.223 0.103 0.000 2.362 285 L HA -0.121 4.219 4.340 -0.001 0.000 0.219 285 L C 2.149 179.036 176.870 0.028 0.000 1.134 285 L CA 1.569 56.438 54.840 0.047 0.000 0.807 285 L CB -1.323 40.765 42.059 0.050 0.000 0.927 285 L HN 0.136 nan 8.230 nan 0.000 0.447 286 Y N 1.508 121.746 120.300 -0.103 0.000 2.070 286 Y HA -0.249 4.301 4.550 -0.001 0.000 0.280 286 Y C 2.466 178.227 175.900 -0.233 0.000 1.148 286 Y CA 2.177 60.140 58.100 -0.229 0.000 1.125 286 Y CB -0.818 37.353 38.460 -0.481 0.000 0.975 286 Y HN 0.164 nan 8.280 nan 0.000 0.492 287 L N -0.281 120.637 121.223 -0.508 0.000 2.046 287 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 287 L C 2.958 179.649 176.870 -0.298 0.000 1.077 287 L CA 1.757 56.298 54.840 -0.498 0.000 0.747 287 L CB -0.926 41.059 42.059 -0.122 0.000 0.896 287 L HN 0.385 nan 8.230 nan 0.000 0.432 288 S N -0.228 115.381 115.700 -0.151 0.000 2.368 288 S HA -0.254 4.215 4.470 -0.001 0.000 0.226 288 S C 1.895 176.421 174.600 -0.123 0.000 1.044 288 S CA 1.804 59.945 58.200 -0.099 0.000 1.062 288 S CB -0.215 62.959 63.200 -0.042 0.000 0.931 288 S HN 0.420 nan 8.310 nan 0.000 0.440 289 E N 1.193 121.309 120.200 -0.140 0.000 2.427 289 E HA 0.120 4.469 4.350 -0.001 0.000 0.196 289 E C 0.824 177.346 176.600 -0.131 0.000 1.028 289 E CA 0.277 56.613 56.400 -0.108 0.000 0.864 289 E CB -0.123 29.537 29.700 -0.066 0.000 0.813 289 E HN 0.629 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.251 120.400 -0.248 0.000 2.780 290 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.158 56.287 -0.214 0.000 0.838 290 K CB 0.000 32.161 32.500 -0.565 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543