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 3ai2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 4.565 124.974 120.400 0.015 0.000 2.390 2 D HA 0.231 4.870 4.640 -0.002 0.000 0.249 2 D C 0.654 176.958 176.300 0.006 0.000 1.144 2 D CA -0.009 53.996 54.000 0.008 0.000 0.880 2 D CB 0.994 41.796 40.800 0.003 0.000 1.182 2 D HN 0.665 nan 8.370 nan 0.000 0.451 3 M N 2.129 121.729 119.600 0.000 0.000 2.514 3 M HA 0.147 4.626 4.480 -0.002 0.000 0.258 3 M C 1.437 177.721 176.300 -0.027 0.000 1.119 3 M CA 0.597 55.889 55.300 -0.014 0.000 1.111 3 M CB -0.744 31.855 32.600 -0.002 0.000 1.390 3 M HN 0.705 nan 8.290 nan 0.000 0.475 4 G N 2.582 111.370 108.800 -0.020 0.000 2.198 4 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 4 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 4 G C 0.611 175.492 174.900 -0.031 0.000 1.025 4 G CA 0.667 45.752 45.100 -0.025 0.000 0.769 4 G HN 0.664 nan 8.290 nan 0.000 0.507 5 I N -1.555 118.999 120.570 -0.028 0.000 4.009 5 I HA 0.425 4.594 4.170 -0.002 0.000 0.331 5 I C 0.939 177.013 176.117 -0.072 0.000 1.462 5 I CA 0.141 61.417 61.300 -0.041 0.000 1.117 5 I CB 0.296 38.293 38.000 -0.006 0.000 1.091 5 I HN 0.217 nan 8.210 nan 0.000 0.410 6 S N 0.907 116.568 115.700 -0.064 0.000 2.549 6 S HA 0.492 4.960 4.470 -0.002 0.000 0.283 6 S C 1.318 175.837 174.600 -0.136 0.000 1.320 6 S CA 0.299 58.440 58.200 -0.100 0.000 1.058 6 S CB 1.019 64.184 63.200 -0.057 0.000 0.882 6 S HN 0.946 nan 8.310 nan 0.000 0.498 7 G N 1.676 110.311 108.800 -0.276 0.000 2.179 7 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.260 7 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.260 7 G C 0.088 174.875 174.900 -0.188 0.000 0.977 7 G CA 0.333 45.267 45.100 -0.276 0.000 0.641 7 G HN 0.746 nan 8.290 nan 0.000 0.533 8 K N -0.071 120.207 120.400 -0.204 0.000 2.107 8 K HA 0.579 4.898 4.320 -0.002 0.000 0.251 8 K C 0.003 176.464 176.600 -0.232 0.000 1.012 8 K CA -0.521 55.669 56.287 -0.162 0.000 0.920 8 K CB 2.077 34.481 32.500 -0.159 0.000 1.033 8 K HN 0.061 nan 8.250 nan 0.000 0.478 9 V N 1.431 121.194 119.914 -0.252 0.000 2.357 9 V HA 0.355 4.473 4.120 -0.002 0.000 0.284 9 V C -0.408 175.453 176.094 -0.387 0.000 1.018 9 V CA -0.782 61.275 62.300 -0.405 0.000 0.841 9 V CB 1.161 32.684 31.823 -0.500 0.000 0.991 9 V HN 0.834 nan 8.190 nan 0.000 0.437 10 A N 5.207 127.774 122.820 -0.421 0.000 2.304 10 A HA 0.802 5.121 4.320 -0.002 0.000 0.314 10 A C -0.711 176.677 177.584 -0.326 0.000 1.187 10 A CA -0.506 51.249 52.037 -0.469 0.000 0.810 10 A CB 1.380 19.877 19.000 -0.838 0.000 1.183 10 A HN 0.612 nan 8.150 nan 0.000 0.487 11 V N 4.073 123.837 119.914 -0.250 0.000 2.370 11 V HA 0.358 4.477 4.120 -0.002 0.000 0.279 11 V C -0.439 175.585 176.094 -0.116 0.000 1.029 11 V CA 0.009 62.220 62.300 -0.148 0.000 0.870 11 V CB 0.811 32.571 31.823 -0.104 0.000 0.984 11 V HN 0.695 nan 8.190 nan 0.000 0.451 12 I N 4.615 125.142 120.570 -0.071 0.000 2.382 12 I HA 0.348 4.517 4.170 -0.002 0.000 0.286 12 I C 0.639 176.741 176.117 -0.025 0.000 1.002 12 I CA -0.268 61.012 61.300 -0.034 0.000 1.135 12 I CB 2.027 40.025 38.000 -0.002 0.000 1.288 12 I HN 0.690 nan 8.210 nan 0.000 0.448 13 T N 1.915 116.457 114.554 -0.021 0.000 2.907 13 T HA 0.497 4.846 4.350 -0.002 0.000 0.298 13 T C 0.996 175.688 174.700 -0.012 0.000 1.017 13 T CA 0.054 62.143 62.100 -0.017 0.000 1.118 13 T CB 1.323 70.182 68.868 -0.016 0.000 0.948 13 T HN 1.168 nan 8.240 nan 0.000 0.531 14 G N 1.927 110.720 108.800 -0.012 0.000 2.272 14 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.280 14 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.280 14 G C 0.381 175.277 174.900 -0.007 0.000 1.067 14 G CA 0.188 45.286 45.100 -0.004 0.000 0.902 14 G HN 1.697 nan 8.290 nan 0.000 0.500 15 S N -1.239 114.456 115.700 -0.009 0.000 2.601 15 S HA 0.428 4.897 4.470 -0.002 0.000 0.244 15 S C 1.726 176.328 174.600 0.004 0.000 1.001 15 S CA 0.795 58.992 58.200 -0.006 0.000 0.984 15 S CB 0.665 63.863 63.200 -0.003 0.000 0.842 15 S HN 1.357 nan 8.310 nan 0.000 0.474 16 S N 1.046 116.747 115.700 0.003 0.000 2.528 16 S HA 0.308 4.777 4.470 -0.002 0.000 0.219 16 S C 0.735 175.344 174.600 0.016 0.000 0.985 16 S CA 0.289 58.493 58.200 0.007 0.000 0.914 16 S CB -0.289 62.909 63.200 -0.003 0.000 0.776 16 S HN 0.789 nan 8.310 nan 0.000 0.526 17 S N -1.440 114.269 115.700 0.015 0.000 2.661 17 S HA 0.734 5.203 4.470 -0.002 0.000 0.268 17 S C 0.535 175.150 174.600 0.025 0.000 1.162 17 S CA -0.427 57.787 58.200 0.022 0.000 0.817 17 S CB 0.578 63.790 63.200 0.020 0.000 1.141 17 S HN 1.505 nan 8.310 nan 0.000 0.477 18 G N 1.122 109.944 108.800 0.036 0.000 2.596 18 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.295 18 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.295 18 G C 0.692 175.612 174.900 0.034 0.000 1.240 18 G CA 0.481 45.612 45.100 0.051 0.000 0.985 18 G HN 1.247 nan 8.290 nan 0.000 0.555 19 I N 1.610 122.200 120.570 0.033 0.000 2.208 19 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 19 I C 3.097 179.157 176.117 -0.095 0.000 1.097 19 I CA 2.026 63.314 61.300 -0.020 0.000 1.363 19 I CB -0.725 37.267 38.000 -0.014 0.000 1.051 19 I HN 0.641 nan 8.210 nan 0.000 0.413 20 G N 0.832 109.588 108.800 -0.072 0.000 2.418 20 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 20 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 20 G C 1.629 176.500 174.900 -0.049 0.000 1.158 20 G CA 0.555 45.603 45.100 -0.087 0.000 0.771 20 G HN 0.247 nan 8.290 nan 0.000 0.545 21 L N 1.496 122.710 121.223 -0.016 0.000 2.017 21 L HA 0.148 4.487 4.340 -0.002 0.000 0.208 21 L C 3.055 179.927 176.870 0.003 0.000 1.073 21 L CA 2.135 56.980 54.840 0.009 0.000 0.745 21 L CB -0.887 41.189 42.059 0.028 0.000 0.894 21 L HN 0.236 nan 8.230 nan 0.000 0.432 22 A N -0.234 122.580 122.820 -0.011 0.000 1.908 22 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 22 A C 2.294 179.830 177.584 -0.080 0.000 1.181 22 A CA 2.252 54.275 52.037 -0.022 0.000 0.627 22 A CB -0.934 18.060 19.000 -0.010 0.000 0.818 22 A HN 0.530 nan 8.150 nan 0.000 0.445 23 I N -0.333 120.159 120.570 -0.130 0.000 2.163 23 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 23 I C 2.997 179.084 176.117 -0.050 0.000 1.085 23 I CA 1.150 62.340 61.300 -0.183 0.000 1.347 23 I CB -0.357 37.483 38.000 -0.266 0.000 1.044 23 I HN 0.367 nan 8.210 nan 0.000 0.408 24 A N 0.388 123.227 122.820 0.031 0.000 1.908 24 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 24 A C 2.193 179.770 177.584 -0.010 0.000 1.181 24 A CA 1.843 53.933 52.037 0.089 0.000 0.627 24 A CB -0.664 18.372 19.000 0.060 0.000 0.818 24 A HN 0.465 nan 8.150 nan 0.000 0.445 25 E N -0.775 119.390 120.200 -0.059 0.000 2.085 25 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 25 E C 2.101 178.468 176.600 -0.389 0.000 0.994 25 E CA 0.890 57.175 56.400 -0.192 0.000 0.801 25 E CB -0.368 29.338 29.700 0.010 0.000 0.743 25 E HN 0.629 nan 8.360 nan 0.000 0.453 26 G N 0.260 108.903 108.800 -0.261 0.000 2.408 26 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.217 26 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.217 26 G C 1.190 175.890 174.900 -0.333 0.000 1.150 26 G CA 0.287 45.201 45.100 -0.310 0.000 0.776 26 G HN 0.105 nan 8.290 nan 0.000 0.542 27 F N 1.775 121.618 119.950 -0.179 0.000 2.146 27 F HA 0.124 4.650 4.527 -0.002 0.000 0.298 27 F C 3.006 178.664 175.800 -0.238 0.000 1.096 27 F CA 0.662 58.562 58.000 -0.166 0.000 1.275 27 F CB -0.583 38.340 39.000 -0.128 0.000 1.008 27 F HN 0.232 nan 8.300 nan 0.000 0.480 28 A N -0.200 122.528 122.820 -0.153 0.000 1.908 28 A HA -0.252 4.066 4.320 -0.002 0.000 0.218 28 A C 2.290 179.583 177.584 -0.483 0.000 1.181 28 A CA 1.832 53.680 52.037 -0.314 0.000 0.627 28 A CB -0.811 17.942 19.000 -0.412 0.000 0.818 28 A HN 0.330 nan 8.150 nan 0.000 0.445 29 K N -0.421 119.512 120.400 -0.779 0.000 2.152 29 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 29 K C 0.806 177.331 176.600 -0.124 0.000 1.048 29 K CA 1.458 57.488 56.287 -0.427 0.000 0.933 29 K CB -0.027 32.285 32.500 -0.314 0.000 0.721 29 K HN 0.394 nan 8.250 nan 0.000 0.447 30 E N -0.774 119.358 120.200 -0.114 0.000 2.465 30 E HA 0.044 4.393 4.350 -0.002 0.000 0.191 30 E C 0.835 177.415 176.600 -0.034 0.000 1.053 30 E CA 0.633 57.009 56.400 -0.041 0.000 0.869 30 E CB 0.738 30.429 29.700 -0.016 0.000 0.977 30 E HN 0.551 nan 8.360 nan 0.000 0.483 31 G N 1.140 109.912 108.800 -0.047 0.000 2.157 31 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.248 31 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.248 31 G C 0.506 175.298 174.900 -0.182 0.000 0.979 31 G CA 0.156 45.215 45.100 -0.068 0.000 0.650 31 G HN 0.507 nan 8.290 nan 0.000 0.529 32 A N 0.924 123.654 122.820 -0.149 0.000 2.388 32 A HA 0.633 4.952 4.320 -0.002 0.000 0.257 32 A C 0.611 178.053 177.584 -0.237 0.000 1.095 32 A CA -0.362 51.534 52.037 -0.235 0.000 0.791 32 A CB 0.219 19.140 19.000 -0.131 0.000 1.029 32 A HN 0.446 nan 8.150 nan 0.000 0.489 33 H N 1.177 120.180 119.070 -0.112 0.000 2.607 33 H HA 0.358 4.913 4.556 -0.002 0.000 0.367 33 H C -0.220 174.972 175.328 -0.226 0.000 1.181 33 H CA -0.150 55.824 56.048 -0.123 0.000 1.402 33 H CB 0.709 30.366 29.762 -0.175 0.000 1.474 33 H HN 0.367 nan 8.280 nan 0.000 0.596 34 I N 2.255 122.829 120.570 0.007 0.000 2.498 34 I HA 0.120 4.289 4.170 -0.002 0.000 0.290 34 I C -0.153 175.956 176.117 -0.013 0.000 1.032 34 I CA -0.721 60.554 61.300 -0.041 0.000 1.073 34 I CB 1.796 39.819 38.000 0.038 0.000 1.251 34 I HN 0.165 nan 8.210 nan 0.000 0.426 35 V N 6.733 126.607 119.914 -0.066 0.000 2.328 35 V HA 0.415 4.534 4.120 -0.002 0.000 0.278 35 V C 0.247 176.343 176.094 0.003 0.000 1.021 35 V CA -0.567 61.743 62.300 0.017 0.000 0.838 35 V CB 1.588 33.416 31.823 0.009 0.000 0.999 35 V HN 0.432 nan 8.190 nan 0.000 0.447 36 L N 5.511 126.748 121.223 0.024 0.000 2.312 36 L HA 0.675 5.014 4.340 -0.002 0.000 0.281 36 L C -0.545 176.321 176.870 -0.007 0.000 1.070 36 L CA -0.583 54.261 54.840 0.006 0.000 0.805 36 L CB 1.721 43.787 42.059 0.011 0.000 1.174 36 L HN 0.347 nan 8.230 nan 0.000 0.434 37 V N 2.281 122.186 119.914 -0.016 0.000 2.577 37 V HA 0.906 5.025 4.120 -0.002 0.000 0.303 37 V C -0.212 175.867 176.094 -0.026 0.000 1.042 37 V CA -0.361 61.925 62.300 -0.023 0.000 0.872 37 V CB 1.512 33.322 31.823 -0.023 0.000 0.998 37 V HN 0.977 nan 8.190 nan 0.000 0.423 38 A N 4.446 127.246 122.820 -0.032 0.000 2.540 38 A HA 0.730 5.049 4.320 -0.002 0.000 0.291 38 A C 0.075 177.639 177.584 -0.034 0.000 1.083 38 A CA -0.589 51.430 52.037 -0.029 0.000 0.650 38 A CB 1.266 20.252 19.000 -0.024 0.000 1.292 38 A HN 0.632 nan 8.150 nan 0.000 0.435 39 R N -0.260 120.224 120.500 -0.027 0.000 2.075 39 R HA 0.115 4.453 4.340 -0.002 0.000 0.220 39 R C 0.313 176.599 176.300 -0.024 0.000 1.118 39 R CA 0.606 56.691 56.100 -0.025 0.000 0.986 39 R CB -0.054 30.236 30.300 -0.018 0.000 0.884 39 R HN 0.722 nan 8.270 nan 0.000 0.439 40 Q N 1.446 121.234 119.800 -0.019 0.000 2.281 40 Q HA 0.034 4.373 4.340 -0.002 0.000 0.267 40 Q C 0.999 176.984 176.000 -0.025 0.000 1.053 40 Q CA -0.396 55.399 55.803 -0.013 0.000 0.905 40 Q CB 1.556 30.291 28.738 -0.005 0.000 1.195 40 Q HN 0.087 nan 8.270 nan 0.000 0.398 41 V N 3.234 123.137 119.914 -0.018 0.000 2.332 41 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 41 V C 1.845 177.943 176.094 0.006 0.000 1.055 41 V CA 2.351 64.627 62.300 -0.039 0.000 1.038 41 V CB -0.527 31.318 31.823 0.036 0.000 0.651 41 V HN 0.882 nan 8.190 nan 0.000 0.450 42 D N 0.305 120.755 120.400 0.082 0.000 2.084 42 D HA -0.217 4.422 4.640 -0.002 0.000 0.196 42 D C 2.156 178.508 176.300 0.087 0.000 0.985 42 D CA 1.375 55.453 54.000 0.131 0.000 0.826 42 D CB -0.645 40.205 40.800 0.083 0.000 0.978 42 D HN 0.308 nan 8.370 nan 0.000 0.456 43 R N -0.527 119.997 120.500 0.039 0.000 2.091 43 R HA -0.089 4.249 4.340 -0.002 0.000 0.238 43 R C 2.391 178.701 176.300 0.017 0.000 1.136 43 R CA 0.868 56.984 56.100 0.027 0.000 0.959 43 R CB -0.566 29.741 30.300 0.013 0.000 0.856 43 R HN 0.203 nan 8.270 nan 0.000 0.437 44 L N 0.290 121.496 121.223 -0.028 0.000 2.012 44 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 44 L C 1.849 178.680 176.870 -0.066 0.000 1.073 44 L CA 1.933 56.728 54.840 -0.074 0.000 0.748 44 L CB -0.634 41.337 42.059 -0.146 0.000 0.891 44 L HN 0.204 nan 8.230 nan 0.000 0.431 45 H N -0.691 118.392 119.070 0.021 0.000 2.352 45 H HA -0.157 4.397 4.556 -0.002 0.000 0.299 45 H C 2.101 177.445 175.328 0.026 0.000 1.097 45 H CA 1.773 57.834 56.048 0.022 0.000 1.311 45 H CB 0.033 29.804 29.762 0.015 0.000 1.377 45 H HN 0.484 nan 8.280 nan 0.000 0.504 46 E N 0.547 120.830 120.200 0.139 0.000 2.070 46 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 46 E C 2.527 179.174 176.600 0.077 0.000 1.004 46 E CA 0.931 57.384 56.400 0.088 0.000 0.805 46 E CB -0.213 29.525 29.700 0.063 0.000 0.744 46 E HN 0.539 nan 8.360 nan 0.000 0.451 47 A N 1.721 124.582 122.820 0.068 0.000 1.877 47 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 47 A C 2.478 180.114 177.584 0.086 0.000 1.186 47 A CA 1.759 53.837 52.037 0.069 0.000 0.620 47 A CB -0.780 18.250 19.000 0.051 0.000 0.822 47 A HN 0.295 nan 8.150 nan 0.000 0.443 48 A N -0.195 122.673 122.820 0.081 0.000 1.908 48 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 48 A C 2.283 179.929 177.584 0.103 0.000 1.181 48 A CA 1.982 54.076 52.037 0.095 0.000 0.627 48 A CB -0.554 18.499 19.000 0.089 0.000 0.818 48 A HN 0.589 nan 8.150 nan 0.000 0.445 49 R N -0.068 120.490 120.500 0.096 0.000 2.073 49 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 49 R C 2.277 178.615 176.300 0.064 0.000 1.134 49 R CA 1.978 58.124 56.100 0.076 0.000 0.952 49 R CB -0.361 29.978 30.300 0.065 0.000 0.850 49 R HN 0.519 nan 8.270 nan 0.000 0.433 50 S N 1.288 117.027 115.700 0.066 0.000 2.368 50 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 50 S C 2.014 176.659 174.600 0.076 0.000 1.030 50 S CA 1.224 59.452 58.200 0.048 0.000 0.999 50 S CB -0.298 62.935 63.200 0.056 0.000 0.844 50 S HN 0.276 nan 8.310 nan 0.000 0.459 51 L N 1.144 122.464 121.223 0.161 0.000 2.017 51 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 51 L C 2.601 179.617 176.870 0.243 0.000 1.073 51 L CA 1.326 56.347 54.840 0.301 0.000 0.745 51 L CB -0.439 41.778 42.059 0.263 0.000 0.894 51 L HN 0.249 nan 8.230 nan 0.000 0.432 52 K N -0.092 120.399 120.400 0.151 0.000 2.057 52 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 52 K C 2.014 178.654 176.600 0.067 0.000 1.049 52 K CA 1.516 57.877 56.287 0.124 0.000 0.931 52 K CB -0.090 32.469 32.500 0.098 0.000 0.714 52 K HN 0.411 nan 8.250 nan 0.000 0.440 53 E N 0.824 121.036 120.200 0.020 0.000 2.031 53 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 53 E C 1.994 178.520 176.600 -0.123 0.000 0.994 53 E CA 1.079 57.459 56.400 -0.034 0.000 0.800 53 E CB -0.015 29.664 29.700 -0.035 0.000 0.752 53 E HN 0.211 nan 8.360 nan 0.000 0.447 54 K N -0.167 120.074 120.400 -0.265 0.000 2.148 54 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 54 K C 1.544 177.701 176.600 -0.738 0.000 1.050 54 K CA 1.108 57.002 56.287 -0.654 0.000 0.942 54 K CB 0.053 31.810 32.500 -1.238 0.000 0.724 54 K HN 0.124 nan 8.250 nan 0.000 0.446 55 F N -1.189 118.787 119.950 0.043 0.000 2.789 55 F HA 0.261 4.786 4.527 -0.002 0.000 0.320 55 F C 1.189 177.022 175.800 0.054 0.000 1.079 55 F CA 0.109 58.137 58.000 0.046 0.000 1.205 55 F CB 0.539 39.569 39.000 0.049 0.000 1.046 55 F HN 0.081 nan 8.300 nan 0.000 0.586 56 G N 1.851 110.760 108.800 0.181 0.000 2.198 56 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.260 56 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.260 56 G C 0.064 175.076 174.900 0.186 0.000 1.025 56 G CA 0.311 45.497 45.100 0.144 0.000 0.769 56 G HN 0.540 nan 8.290 nan 0.000 0.507 57 V N -3.800 116.254 119.914 0.235 0.000 3.093 57 V HA 0.856 4.975 4.120 -0.002 0.000 0.320 57 V C 0.720 176.992 176.094 0.297 0.000 1.093 57 V CA -1.790 60.693 62.300 0.305 0.000 1.016 57 V CB 1.291 33.276 31.823 0.269 0.000 1.096 57 V HN 0.335 nan 8.190 nan 0.000 0.452 58 R N 0.753 121.479 120.500 0.375 0.000 2.438 58 R HA 0.680 5.019 4.340 -0.002 0.000 0.287 58 R C -1.148 175.320 176.300 0.280 0.000 1.077 58 R CA -0.319 55.904 56.100 0.205 0.000 1.034 58 R CB 1.376 31.685 30.300 0.014 0.000 0.993 58 R HN 0.656 nan 8.270 nan 0.000 0.459 59 V N 4.582 124.627 119.914 0.218 0.000 2.577 59 V HA 0.310 4.429 4.120 -0.002 0.000 0.303 59 V C -1.031 175.170 176.094 0.178 0.000 1.042 59 V CA -0.899 61.521 62.300 0.200 0.000 0.872 59 V CB 1.772 33.684 31.823 0.149 0.000 0.998 59 V HN 0.482 nan 8.190 nan 0.000 0.423 60 L N 4.344 125.693 121.223 0.209 0.000 2.329 60 L HA 0.708 5.047 4.340 -0.002 0.000 0.279 60 L C -0.244 176.679 176.870 0.089 0.000 1.014 60 L CA 0.086 55.017 54.840 0.151 0.000 0.814 60 L CB 1.923 44.131 42.059 0.249 0.000 1.257 60 L HN 0.735 nan 8.230 nan 0.000 0.424 61 E N 4.059 124.281 120.200 0.036 0.000 2.166 61 E HA 0.589 4.938 4.350 -0.002 0.000 0.275 61 E C -1.322 175.263 176.600 -0.025 0.000 0.941 61 E CA -0.844 55.545 56.400 -0.018 0.000 0.784 61 E CB 2.281 31.921 29.700 -0.099 0.000 1.115 61 E HN 0.400 nan 8.360 nan 0.000 0.399 62 V N 1.832 121.729 119.914 -0.029 0.000 2.380 62 V HA 0.458 4.576 4.120 -0.002 0.000 0.286 62 V C -0.302 175.767 176.094 -0.042 0.000 1.015 62 V CA -0.892 61.392 62.300 -0.026 0.000 0.834 62 V CB 1.385 33.202 31.823 -0.009 0.000 1.009 62 V HN 0.795 nan 8.190 nan 0.000 0.428 63 A N 5.570 128.360 122.820 -0.050 0.000 2.910 63 A HA 0.769 5.088 4.320 -0.002 0.000 0.316 63 A C -0.100 177.462 177.584 -0.036 0.000 1.493 63 A CA -0.294 51.710 52.037 -0.054 0.000 1.150 63 A CB 0.087 19.046 19.000 -0.069 0.000 1.159 63 A HN 1.293 nan 8.150 nan 0.000 0.526 64 V N -1.381 118.512 119.914 -0.035 0.000 3.181 64 V HA 0.666 4.785 4.120 -0.002 0.000 0.308 64 V C -1.059 175.011 176.094 -0.040 0.000 1.214 64 V CA -1.105 61.175 62.300 -0.033 0.000 1.053 64 V CB 2.021 33.824 31.823 -0.033 0.000 1.069 64 V HN 0.438 nan 8.190 nan 0.000 0.441 65 D N 0.985 121.358 120.400 -0.045 0.000 2.359 65 D HA 0.378 5.017 4.640 -0.002 0.000 0.230 65 D C 0.966 177.217 176.300 -0.083 0.000 1.118 65 D CA 0.124 54.086 54.000 -0.063 0.000 0.844 65 D CB 1.689 42.454 40.800 -0.059 0.000 1.059 65 D HN 0.818 nan 8.370 nan 0.000 0.493 66 V N 2.377 122.235 119.914 -0.094 0.000 3.380 66 V HA 0.117 4.236 4.120 -0.002 0.000 0.268 66 V C 1.739 177.744 176.094 -0.148 0.000 1.168 66 V CA 1.108 63.347 62.300 -0.102 0.000 1.156 66 V CB -0.745 31.028 31.823 -0.084 0.000 0.785 66 V HN 0.492 nan 8.190 nan 0.000 0.487 67 A N 1.208 123.909 122.820 -0.197 0.000 2.235 67 A HA 0.228 4.547 4.320 -0.002 0.000 0.208 67 A C 1.303 178.772 177.584 -0.193 0.000 1.172 67 A CA 1.020 52.898 52.037 -0.265 0.000 0.786 67 A CB -0.842 17.900 19.000 -0.429 0.000 0.804 67 A HN 0.812 nan 8.150 nan 0.000 0.479 68 T N -4.625 109.849 114.554 -0.133 0.000 2.856 68 T HA 0.525 4.874 4.350 -0.002 0.000 0.283 68 T C -1.968 172.685 174.700 -0.078 0.000 1.008 68 T CA -1.899 60.146 62.100 -0.093 0.000 0.997 68 T CB 2.273 71.101 68.868 -0.066 0.000 0.992 68 T HN -0.047 nan 8.240 nan 0.000 0.454 69 P HA -0.081 nan 4.420 nan 0.000 0.218 69 P C 0.915 178.191 177.300 -0.040 0.000 1.148 69 P CA 1.132 64.201 63.100 -0.051 0.000 0.822 69 P CB 0.263 31.941 31.700 -0.037 0.000 0.784 70 E N 0.012 120.192 120.200 -0.034 0.000 2.072 70 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 70 E C 2.422 179.004 176.600 -0.030 0.000 0.985 70 E CA 1.500 57.884 56.400 -0.027 0.000 0.801 70 E CB -1.410 28.277 29.700 -0.022 0.000 0.750 70 E HN 0.246 nan 8.360 nan 0.000 0.452 71 G N 0.471 109.248 108.800 -0.039 0.000 2.446 71 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 71 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 71 G C 1.747 176.623 174.900 -0.040 0.000 1.168 71 G CA 1.019 46.094 45.100 -0.041 0.000 0.771 71 G HN 0.196 nan 8.290 nan 0.000 0.551 72 V N 1.244 121.129 119.914 -0.048 0.000 2.358 72 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 72 V C 2.552 178.629 176.094 -0.029 0.000 1.047 72 V CA 2.121 64.395 62.300 -0.043 0.000 1.035 72 V CB -0.371 31.419 31.823 -0.055 0.000 0.658 72 V HN 0.275 nan 8.190 nan 0.000 0.452 73 D N 0.439 120.824 120.400 -0.026 0.000 2.144 73 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 73 D C 2.203 178.496 176.300 -0.013 0.000 0.984 73 D CA 1.557 55.547 54.000 -0.017 0.000 0.834 73 D CB -0.271 40.520 40.800 -0.015 0.000 0.955 73 D HN 0.454 nan 8.370 nan 0.000 0.465 74 A N 0.538 123.348 122.820 -0.015 0.000 1.898 74 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 74 A C 2.530 180.110 177.584 -0.007 0.000 1.181 74 A CA 1.095 53.125 52.037 -0.012 0.000 0.620 74 A CB -0.725 18.266 19.000 -0.015 0.000 0.819 74 A HN 0.136 nan 8.150 nan 0.000 0.442 75 V N -0.294 119.614 119.914 -0.010 0.000 2.287 75 V HA -0.260 3.858 4.120 -0.002 0.000 0.248 75 V C 2.590 178.687 176.094 0.006 0.000 1.053 75 V CA 2.136 64.433 62.300 -0.004 0.000 1.027 75 V CB -0.864 30.951 31.823 -0.013 0.000 0.646 75 V HN 0.375 nan 8.190 nan 0.000 0.447 76 V N -0.360 119.554 119.914 0.001 0.000 2.332 76 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 76 V C 2.613 178.715 176.094 0.013 0.000 1.055 76 V CA 1.923 64.227 62.300 0.007 0.000 1.038 76 V CB -0.622 31.202 31.823 0.001 0.000 0.651 76 V HN 0.543 nan 8.190 nan 0.000 0.450 77 E N -0.275 119.929 120.200 0.006 0.000 2.072 77 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 77 E C 2.494 179.099 176.600 0.008 0.000 0.985 77 E CA 1.488 57.891 56.400 0.005 0.000 0.801 77 E CB -0.494 29.205 29.700 -0.001 0.000 0.750 77 E HN 0.524 nan 8.360 nan 0.000 0.452 78 S N 0.243 115.950 115.700 0.012 0.000 2.356 78 S HA -0.115 4.354 4.470 -0.002 0.000 0.223 78 S C 2.167 176.795 174.600 0.047 0.000 1.032 78 S CA 1.131 59.341 58.200 0.016 0.000 1.005 78 S CB -0.129 63.082 63.200 0.018 0.000 0.867 78 S HN 0.048 nan 8.310 nan 0.000 0.449 79 V N 2.632 122.594 119.914 0.080 0.000 2.332 79 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 79 V C 2.833 179.003 176.094 0.127 0.000 1.055 79 V CA 1.952 64.345 62.300 0.154 0.000 1.038 79 V CB -0.752 31.133 31.823 0.102 0.000 0.651 79 V HN 0.421 nan 8.190 nan 0.000 0.450 80 R N -0.199 120.339 120.500 0.063 0.000 2.083 80 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 80 R C 2.676 178.986 176.300 0.017 0.000 1.137 80 R CA 2.028 58.153 56.100 0.041 0.000 0.951 80 R CB -0.718 29.595 30.300 0.021 0.000 0.851 80 R HN 0.500 nan 8.270 nan 0.000 0.434 81 S N -0.316 115.380 115.700 -0.006 0.000 2.368 81 S HA -0.067 4.402 4.470 -0.002 0.000 0.225 81 S C 1.940 176.483 174.600 -0.094 0.000 1.030 81 S CA 1.714 59.890 58.200 -0.040 0.000 0.999 81 S CB -0.000 63.177 63.200 -0.038 0.000 0.844 81 S HN 0.349 nan 8.310 nan 0.000 0.459 82 S N -0.571 115.042 115.700 -0.146 0.000 2.421 82 S HA 0.266 4.734 4.470 -0.002 0.000 0.224 82 S C 0.846 175.130 174.600 -0.526 0.000 1.035 82 S CA 0.573 58.543 58.200 -0.383 0.000 0.953 82 S CB -0.103 62.763 63.200 -0.557 0.000 0.810 82 S HN 0.603 nan 8.310 nan 0.000 0.497 83 F N -0.314 119.618 119.950 -0.029 0.000 2.831 83 F HA 0.383 4.909 4.527 -0.002 0.000 0.334 83 F C 1.777 177.568 175.800 -0.016 0.000 1.071 83 F CA 0.285 58.269 58.000 -0.026 0.000 1.172 83 F CB 0.398 39.387 39.000 -0.019 0.000 1.054 83 F HN 0.279 nan 8.300 nan 0.000 0.572 84 G N 0.372 109.249 108.800 0.128 0.000 3.206 84 G HA2 0.016 3.975 3.960 -0.002 0.000 0.217 84 G HA3 0.016 3.975 3.960 -0.002 0.000 0.217 84 G C 0.611 175.559 174.900 0.079 0.000 1.350 84 G CA -0.026 45.123 45.100 0.082 0.000 0.836 84 G HN 0.949 nan 8.290 nan 0.000 0.548 85 G N -0.938 107.922 108.800 0.100 0.000 2.559 85 G HA2 0.785 4.744 3.960 -0.002 0.000 0.291 85 G HA3 0.785 4.744 3.960 -0.002 0.000 0.291 85 G C -0.791 174.121 174.900 0.020 0.000 1.424 85 G CA 0.826 45.956 45.100 0.050 0.000 0.786 85 G HN 1.811 nan 8.290 nan 0.000 0.485 86 A N -0.691 122.114 122.820 -0.025 0.000 2.312 86 A HA 0.725 5.044 4.320 -0.002 0.000 0.328 86 A C 0.202 177.731 177.584 -0.091 0.000 1.158 86 A CA -0.407 51.577 52.037 -0.088 0.000 0.821 86 A CB 1.118 20.064 19.000 -0.089 0.000 1.170 86 A HN 0.492 nan 8.150 nan 0.000 0.490 87 D N 0.378 120.697 120.400 -0.134 0.000 2.380 87 D HA 0.207 4.846 4.640 -0.002 0.000 0.212 87 D C -0.123 176.091 176.300 -0.143 0.000 1.021 87 D CA 1.121 55.049 54.000 -0.120 0.000 0.884 87 D CB 0.532 41.256 40.800 -0.126 0.000 1.001 87 D HN 0.491 nan 8.370 nan 0.000 0.506 88 I N 1.198 121.646 120.570 -0.203 0.000 2.582 88 I HA 0.253 4.422 4.170 -0.002 0.000 0.292 88 I C -1.433 174.552 176.117 -0.221 0.000 1.066 88 I CA -0.969 60.188 61.300 -0.238 0.000 1.053 88 I CB 3.079 40.827 38.000 -0.420 0.000 1.241 88 I HN -0.241 nan 8.210 nan 0.000 0.421 89 L N 7.775 128.904 121.223 -0.155 0.000 2.376 89 L HA 0.647 4.986 4.340 -0.002 0.000 0.275 89 L C -1.361 175.459 176.870 -0.084 0.000 0.987 89 L CA -0.456 54.312 54.840 -0.120 0.000 0.828 89 L CB 1.853 43.859 42.059 -0.088 0.000 1.249 89 L HN 0.300 nan 8.230 nan 0.000 0.409 90 V N 5.206 125.093 119.914 -0.045 0.000 2.357 90 V HA 0.454 4.572 4.120 -0.002 0.000 0.284 90 V C -0.140 175.961 176.094 0.012 0.000 1.018 90 V CA -0.735 61.588 62.300 0.039 0.000 0.841 90 V CB 1.334 33.243 31.823 0.144 0.000 0.991 90 V HN 0.730 nan 8.190 nan 0.000 0.437 91 N N 4.061 122.763 118.700 0.004 0.000 2.402 91 N HA 0.121 4.860 4.740 -0.002 0.000 0.252 91 N C 0.548 176.112 175.510 0.091 0.000 1.118 91 N CA 0.146 53.224 53.050 0.047 0.000 0.945 91 N CB 1.134 39.687 38.487 0.110 0.000 1.147 91 N HN 0.809 nan 8.380 nan 0.000 0.495 92 N N 1.406 120.138 118.700 0.053 0.000 2.266 92 N HA 0.053 4.792 4.740 -0.002 0.000 0.217 92 N C -0.156 175.391 175.510 0.061 0.000 1.211 92 N CA -0.265 52.814 53.050 0.048 0.000 0.881 92 N CB 0.404 38.869 38.487 -0.036 0.000 1.153 92 N HN 0.419 nan 8.380 nan 0.000 0.489 93 A N 0.227 123.076 122.820 0.047 0.000 2.566 93 A HA 0.526 4.845 4.320 -0.002 0.000 0.245 93 A C 0.683 178.343 177.584 0.126 0.000 1.056 93 A CA 0.888 52.957 52.037 0.053 0.000 0.757 93 A CB -0.689 18.312 19.000 0.001 0.000 0.979 93 A HN 0.504 nan 8.150 nan 0.000 0.508 94 G N -0.203 108.701 108.800 0.173 0.000 2.356 94 G HA2 0.609 4.568 3.960 -0.002 0.000 0.294 94 G HA3 0.609 4.568 3.960 -0.002 0.000 0.294 94 G C -0.871 174.258 174.900 0.381 0.000 1.423 94 G CA 0.299 45.626 45.100 0.377 0.000 0.806 94 G HN 1.384 nan 8.290 nan 0.000 0.527 95 T N -1.497 113.431 114.554 0.624 0.000 2.840 95 T HA 0.650 4.999 4.350 -0.002 0.000 0.317 95 T C 0.632 175.626 174.700 0.490 0.000 1.401 95 T CA 0.663 63.000 62.100 0.395 0.000 1.028 95 T CB 1.130 70.134 68.868 0.228 0.000 1.317 95 T HN 1.814 nan 8.240 nan 0.000 0.495 96 G N 1.830 110.660 108.800 0.050 0.000 2.690 96 G HA2 0.462 4.421 3.960 -0.002 0.000 0.239 96 G HA3 0.462 4.421 3.960 -0.002 0.000 0.239 96 G C 0.315 175.204 174.900 -0.018 0.000 1.233 96 G CA 0.368 45.284 45.100 -0.307 0.000 0.847 96 G HN 1.162 nan 8.290 nan 0.000 0.588 97 S N -0.538 115.036 115.700 -0.210 0.000 2.823 97 S HA 0.731 5.200 4.470 -0.002 0.000 0.316 97 S C -0.459 174.042 174.600 -0.165 0.000 1.116 97 S CA -0.909 57.148 58.200 -0.238 0.000 0.911 97 S CB 2.368 65.180 63.200 -0.646 0.000 1.276 97 S HN 0.752 nan 8.310 nan 0.000 0.565 98 N N 1.233 119.825 118.700 -0.181 0.000 3.507 98 N HA 0.207 4.946 4.740 -0.002 0.000 0.212 98 N C -1.842 173.584 175.510 -0.139 0.000 1.340 98 N CA -0.067 52.910 53.050 -0.122 0.000 0.844 98 N CB 0.895 39.305 38.487 -0.128 0.000 1.647 98 N HN 0.922 nan 8.380 nan 0.000 0.694 99 E N 0.004 120.119 120.200 -0.141 0.000 2.427 99 E HA 0.331 4.679 4.350 -0.002 0.000 0.279 99 E C -1.294 175.274 176.600 -0.053 0.000 1.120 99 E CA -0.648 55.689 56.400 -0.104 0.000 0.869 99 E CB 0.416 30.026 29.700 -0.150 0.000 1.393 99 E HN 0.249 nan 8.360 nan 0.000 0.443 100 T N -1.724 112.835 114.554 0.008 0.000 2.925 100 T HA 0.564 4.913 4.350 -0.002 0.000 0.285 100 T C 1.555 176.314 174.700 0.098 0.000 1.021 100 T CA -0.741 61.399 62.100 0.066 0.000 1.042 100 T CB 0.744 69.673 68.868 0.101 0.000 1.037 100 T HN 0.479 nan 8.240 nan 0.000 0.481 101 I N 0.961 121.627 120.570 0.160 0.000 2.264 101 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 101 I C 2.450 178.693 176.117 0.209 0.000 1.111 101 I CA 1.123 62.589 61.300 0.278 0.000 1.382 101 I CB -0.340 37.828 38.000 0.280 0.000 1.060 101 I HN 0.569 nan 8.210 nan 0.000 0.418 102 M N -0.259 119.424 119.600 0.140 0.000 2.213 102 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 102 M C 1.844 178.205 176.300 0.101 0.000 1.062 102 M CA 1.675 57.038 55.300 0.105 0.000 1.105 102 M CB -0.847 31.802 32.600 0.082 0.000 1.385 102 M HN 0.232 nan 8.290 nan 0.000 0.417 103 E N -0.696 119.566 120.200 0.103 0.000 2.434 103 E HA 0.277 4.626 4.350 -0.002 0.000 0.207 103 E C 0.420 177.075 176.600 0.091 0.000 0.929 103 E CA 0.064 56.513 56.400 0.081 0.000 1.001 103 E CB 0.171 29.905 29.700 0.057 0.000 1.016 103 E HN 0.282 nan 8.360 nan 0.000 0.502 104 A N 1.764 124.656 122.820 0.121 0.000 2.498 104 A HA 0.430 4.749 4.320 -0.002 0.000 0.239 104 A C 0.485 178.188 177.584 0.197 0.000 1.068 104 A CA 0.407 52.508 52.037 0.108 0.000 0.766 104 A CB 0.223 19.218 19.000 -0.008 0.000 1.003 104 A HN 0.133 nan 8.150 nan 0.000 0.497 105 A N 1.857 124.761 122.820 0.141 0.000 2.351 105 A HA 0.420 4.739 4.320 -0.002 0.000 0.257 105 A C 0.808 178.572 177.584 0.299 0.000 1.087 105 A CA -0.116 52.021 52.037 0.168 0.000 0.798 105 A CB 0.081 19.139 19.000 0.097 0.000 1.033 105 A HN 0.840 nan 8.150 nan 0.000 0.488 106 D N 0.615 121.169 120.400 0.257 0.000 2.158 106 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 106 D C 1.602 178.071 176.300 0.282 0.000 0.995 106 D CA 1.958 56.121 54.000 0.271 0.000 0.846 106 D CB -0.061 40.807 40.800 0.114 0.000 0.941 106 D HN 0.799 nan 8.370 nan 0.000 0.456 107 E N 0.113 120.430 120.200 0.194 0.000 2.153 107 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 107 E C 1.946 178.676 176.600 0.217 0.000 0.988 107 E CA 0.715 57.221 56.400 0.177 0.000 0.811 107 E CB 0.091 29.858 29.700 0.112 0.000 0.746 107 E HN 0.195 nan 8.360 nan 0.000 0.466 108 K N -0.111 120.402 120.400 0.188 0.000 2.031 108 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 108 K C 1.704 178.478 176.600 0.289 0.000 1.049 108 K CA 1.208 57.594 56.287 0.165 0.000 0.939 108 K CB -0.088 32.414 32.500 0.004 0.000 0.717 108 K HN 0.110 nan 8.250 nan 0.000 0.438 109 W N 1.434 122.860 121.300 0.209 0.000 2.318 109 W HA -0.251 4.408 4.660 -0.002 0.000 0.313 109 W C 2.552 179.236 176.519 0.274 0.000 1.221 109 W CA 1.529 58.997 57.345 0.205 0.000 1.266 109 W CB -0.573 28.939 29.460 0.087 0.000 1.150 109 W HN 0.286 nan 8.180 nan 0.000 0.496 110 Q N -0.148 119.919 119.800 0.445 0.000 2.084 110 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 110 Q C 2.043 178.260 176.000 0.361 0.000 0.978 110 Q CA 2.005 58.022 55.803 0.356 0.000 0.844 110 Q CB -1.017 27.870 28.738 0.248 0.000 0.898 110 Q HN 0.399 nan 8.270 nan 0.000 0.426 111 F N -0.609 119.432 119.950 0.152 0.000 2.095 111 F HA -0.259 4.266 4.527 -0.002 0.000 0.298 111 F C 1.422 177.155 175.800 -0.112 0.000 1.104 111 F CA 1.633 59.624 58.000 -0.015 0.000 1.232 111 F CB -0.300 38.635 39.000 -0.109 0.000 0.987 111 F HN 0.154 nan 8.300 nan 0.000 0.475 112 Y N -0.622 119.840 120.300 0.269 0.000 2.373 112 Y HA -0.235 4.314 4.550 -0.002 0.000 0.293 112 Y C 2.434 178.335 175.900 0.002 0.000 1.129 112 Y CA 1.498 59.599 58.100 0.000 0.000 1.226 112 Y CB -0.862 37.661 38.460 0.105 0.000 1.000 112 Y HN 0.389 nan 8.280 nan 0.000 0.549 113 W N 1.603 122.979 121.300 0.127 0.000 2.355 113 W HA -0.198 4.460 4.660 -0.002 0.000 0.309 113 W C 1.449 177.935 176.519 -0.055 0.000 1.206 113 W CA 1.720 59.107 57.345 0.070 0.000 1.284 113 W CB 0.025 29.549 29.460 0.107 0.000 1.145 113 W HN 0.092 nan 8.180 nan 0.000 0.502 114 E N 0.802 120.946 120.200 -0.093 0.000 2.077 114 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 114 E C 2.057 178.422 176.600 -0.392 0.000 0.989 114 E CA 1.446 57.670 56.400 -0.293 0.000 0.800 114 E CB -0.886 28.686 29.700 -0.214 0.000 0.746 114 E HN 0.339 nan 8.360 nan 0.000 0.452 115 L N 0.194 121.126 121.223 -0.484 0.000 2.044 115 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 115 L C 2.003 178.706 176.870 -0.277 0.000 1.075 115 L CA 1.923 56.463 54.840 -0.501 0.000 0.747 115 L CB -0.493 41.082 42.059 -0.807 0.000 0.903 115 L HN 0.115 nan 8.230 nan 0.000 0.435 116 H N -2.441 116.524 119.070 -0.175 0.000 2.448 116 H HA 0.079 4.634 4.556 -0.002 0.000 0.292 116 H C 1.825 177.011 175.328 -0.237 0.000 1.035 116 H CA 0.920 56.892 56.048 -0.127 0.000 1.349 116 H CB 0.615 30.356 29.762 -0.034 0.000 1.425 116 H HN 0.220 nan 8.280 nan 0.000 0.539 117 V N -0.026 119.708 119.914 -0.301 0.000 2.721 117 V HA -0.102 4.017 4.120 -0.002 0.000 0.236 117 V C 1.982 177.620 176.094 -0.761 0.000 1.116 117 V CA 0.536 62.468 62.300 -0.614 0.000 1.148 117 V CB 0.053 31.298 31.823 -0.964 0.000 0.886 117 V HN 0.298 nan 8.190 nan 0.000 0.490 118 M N 0.635 119.747 119.600 -0.813 0.000 2.213 118 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 118 M C 2.367 178.419 176.300 -0.413 0.000 1.062 118 M CA 1.893 56.813 55.300 -0.634 0.000 1.105 118 M CB -1.522 30.764 32.600 -0.522 0.000 1.385 118 M HN 0.404 nan 8.290 nan 0.000 0.417 119 A N 0.455 123.074 122.820 -0.335 0.000 1.908 119 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 119 A C 2.448 179.922 177.584 -0.184 0.000 1.181 119 A CA 2.310 54.217 52.037 -0.217 0.000 0.627 119 A CB -0.875 18.027 19.000 -0.164 0.000 0.818 119 A HN 0.482 nan 8.150 nan 0.000 0.445 120 A N -0.770 121.912 122.820 -0.231 0.000 1.929 120 A HA 0.099 4.418 4.320 -0.002 0.000 0.216 120 A C 2.206 179.655 177.584 -0.226 0.000 1.176 120 A CA 1.526 53.500 52.037 -0.105 0.000 0.628 120 A CB -0.808 18.206 19.000 0.023 0.000 0.816 120 A HN 0.377 nan 8.150 nan 0.000 0.444 121 V N 0.145 119.665 119.914 -0.656 0.000 2.295 121 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 121 V C 2.636 178.651 176.094 -0.131 0.000 1.049 121 V CA 2.377 64.383 62.300 -0.491 0.000 1.024 121 V CB -0.828 30.661 31.823 -0.556 0.000 0.648 121 V HN 0.534 nan 8.190 nan 0.000 0.447 122 R N -0.547 119.861 120.500 -0.153 0.000 2.090 122 R HA 0.021 4.360 4.340 -0.002 0.000 0.228 122 R C 2.269 178.549 176.300 -0.034 0.000 1.110 122 R CA 1.030 57.083 56.100 -0.080 0.000 0.973 122 R CB -0.333 29.908 30.300 -0.099 0.000 0.869 122 R HN 0.400 nan 8.270 nan 0.000 0.440 123 L N 0.139 121.344 121.223 -0.031 0.000 2.093 123 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 123 L C 2.616 179.510 176.870 0.040 0.000 1.085 123 L CA 1.092 55.933 54.840 0.002 0.000 0.755 123 L CB -0.474 41.585 42.059 -0.001 0.000 0.904 123 L HN 0.231 nan 8.230 nan 0.000 0.435 124 A N 0.125 123.004 122.820 0.100 0.000 1.858 124 A HA -0.224 4.094 4.320 -0.002 0.000 0.216 124 A C 2.390 180.023 177.584 0.081 0.000 1.190 124 A CA 1.578 53.695 52.037 0.133 0.000 0.617 124 A CB -0.518 18.647 19.000 0.275 0.000 0.827 124 A HN 0.294 nan 8.150 nan 0.000 0.443 125 R N -1.154 119.387 120.500 0.069 0.000 2.105 125 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 125 R C 2.272 178.587 176.300 0.025 0.000 1.135 125 R CA 1.315 57.441 56.100 0.043 0.000 0.967 125 R CB -0.514 29.803 30.300 0.028 0.000 0.861 125 R HN 0.558 nan 8.270 nan 0.000 0.442 126 G N -0.183 108.627 108.800 0.017 0.000 2.539 126 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.215 126 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.215 126 G C 1.310 176.215 174.900 0.009 0.000 1.141 126 G CA 0.019 45.124 45.100 0.008 0.000 0.806 126 G HN 0.120 nan 8.290 nan 0.000 0.533 127 L N -0.051 121.178 121.223 0.010 0.000 2.537 127 L HA 0.174 4.513 4.340 -0.002 0.000 0.224 127 L C 2.656 179.527 176.870 0.003 0.000 1.065 127 L CA -0.100 54.742 54.840 0.004 0.000 0.860 127 L CB 0.144 42.199 42.059 -0.006 0.000 1.086 127 L HN -0.022 nan 8.230 nan 0.000 0.482 128 V N 1.321 121.243 119.914 0.012 0.000 2.324 128 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 128 V C -0.224 175.872 176.094 0.004 0.000 1.060 128 V CA 2.273 64.579 62.300 0.009 0.000 1.042 128 V CB -1.268 30.566 31.823 0.019 0.000 0.650 128 V HN 0.305 nan 8.190 nan 0.000 0.450 129 P HA -0.113 nan 4.420 nan 0.000 0.215 129 P C 1.701 179.003 177.300 0.004 0.000 1.153 129 P CA 1.818 64.921 63.100 0.006 0.000 0.853 129 P CB -0.321 31.384 31.700 0.008 0.000 0.788 130 G N -0.855 107.947 108.800 0.004 0.000 2.422 130 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.218 130 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.218 130 G C 1.560 176.459 174.900 -0.002 0.000 1.146 130 G CA 0.746 45.848 45.100 0.004 0.000 0.769 130 G HN 0.209 nan 8.290 nan 0.000 0.547 131 M N -0.200 119.395 119.600 -0.009 0.000 2.132 131 M HA 0.028 4.507 4.480 -0.002 0.000 0.263 131 M C 2.622 178.913 176.300 -0.015 0.000 1.065 131 M CA 1.441 56.730 55.300 -0.019 0.000 1.122 131 M CB -0.116 32.468 32.600 -0.026 0.000 1.365 131 M HN 0.251 nan 8.290 nan 0.000 0.411 132 R N 0.096 120.590 120.500 -0.009 0.000 2.094 132 R HA -0.196 4.143 4.340 -0.002 0.000 0.239 132 R C 2.000 178.297 176.300 -0.005 0.000 1.137 132 R CA 2.031 58.126 56.100 -0.007 0.000 0.943 132 R CB -0.527 29.771 30.300 -0.004 0.000 0.850 132 R HN 0.488 nan 8.270 nan 0.000 0.433 133 A N 0.756 123.575 122.820 -0.002 0.000 2.024 133 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 133 A C 2.003 179.588 177.584 0.001 0.000 1.164 133 A CA 1.498 53.535 52.037 0.001 0.000 0.643 133 A CB -0.353 18.650 19.000 0.004 0.000 0.806 133 A HN 0.389 nan 8.150 nan 0.000 0.451 134 R N -1.830 118.669 120.500 -0.002 0.000 2.310 134 R HA 0.243 4.582 4.340 -0.002 0.000 0.202 134 R C 1.238 177.534 176.300 -0.008 0.000 0.933 134 R CA 0.588 56.686 56.100 -0.003 0.000 1.054 134 R CB 0.079 30.375 30.300 -0.006 0.000 0.985 134 R HN 0.666 nan 8.270 nan 0.000 0.489 135 G N -0.705 108.090 108.800 -0.009 0.000 2.184 135 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.206 135 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.206 135 G C 0.349 175.241 174.900 -0.015 0.000 0.995 135 G CA -0.477 44.617 45.100 -0.010 0.000 0.651 135 G HN 0.739 nan 8.290 nan 0.000 0.511 136 G N -1.843 106.946 108.800 -0.019 0.000 2.315 136 G HA2 0.641 4.600 3.960 -0.002 0.000 0.296 136 G HA3 0.641 4.600 3.960 -0.002 0.000 0.296 136 G C 0.430 175.309 174.900 -0.034 0.000 1.289 136 G CA 1.077 46.162 45.100 -0.024 0.000 0.996 136 G HN 2.455 nan 8.290 nan 0.000 0.487 137 G N -1.843 106.933 108.800 -0.040 0.000 2.336 137 G HA2 0.805 4.764 3.960 -0.002 0.000 0.286 137 G HA3 0.805 4.764 3.960 -0.002 0.000 0.286 137 G C -0.869 174.000 174.900 -0.052 0.000 1.269 137 G CA 1.102 46.170 45.100 -0.053 0.000 0.873 137 G HN 2.511 nan 8.290 nan 0.000 0.494 138 A N -0.685 122.098 122.820 -0.062 0.000 2.486 138 A HA 0.861 5.180 4.320 -0.002 0.000 0.300 138 A C -1.102 176.446 177.584 -0.060 0.000 1.048 138 A CA -0.514 51.493 52.037 -0.050 0.000 0.696 138 A CB 1.265 20.241 19.000 -0.039 0.000 1.278 138 A HN 1.012 nan 8.150 nan 0.000 0.405 139 I N 2.966 123.502 120.570 -0.056 0.000 2.533 139 I HA 0.434 4.603 4.170 -0.002 0.000 0.290 139 I C -1.042 175.001 176.117 -0.123 0.000 1.056 139 I CA -0.534 60.702 61.300 -0.107 0.000 1.057 139 I CB 1.847 39.779 38.000 -0.115 0.000 1.240 139 I HN 0.427 nan 8.210 nan 0.000 0.423 140 I N 4.707 125.199 120.570 -0.131 0.000 2.569 140 I HA 0.365 4.534 4.170 -0.002 0.000 0.296 140 I C -0.668 175.330 176.117 -0.198 0.000 1.028 140 I CA -0.700 60.560 61.300 -0.066 0.000 1.082 140 I CB 1.836 39.924 38.000 0.146 0.000 1.264 140 I HN 0.557 nan 8.210 nan 0.000 0.429 141 H N 3.360 122.502 119.070 0.119 0.000 2.504 141 H HA 0.254 4.809 4.556 -0.002 0.000 0.322 141 H C 0.028 175.430 175.328 0.124 0.000 1.055 141 H CA -0.490 55.631 56.048 0.121 0.000 1.231 141 H CB 1.019 30.837 29.762 0.094 0.000 1.417 141 H HN 0.338 nan 8.280 nan 0.000 0.472 142 N N 2.854 121.722 118.700 0.281 0.000 2.439 142 N HA 0.213 4.952 4.740 -0.002 0.000 0.243 142 N C -0.167 175.410 175.510 0.112 0.000 1.088 142 N CA -0.108 53.106 53.050 0.273 0.000 0.940 142 N CB 0.630 39.323 38.487 0.343 0.000 1.180 142 N HN 0.731 nan 8.380 nan 0.000 0.505 143 A N 2.782 125.613 122.820 0.018 0.000 2.984 143 A HA 0.607 4.925 4.320 -0.002 0.000 0.212 143 A C 0.296 177.812 177.584 -0.113 0.000 2.164 143 A CA 0.358 52.336 52.037 -0.099 0.000 0.982 143 A CB -0.390 18.532 19.000 -0.130 0.000 1.352 143 A HN 0.682 nan 8.150 nan 0.000 0.491 144 S N -3.132 112.492 115.700 -0.127 0.000 2.712 144 S HA 0.185 4.654 4.470 -0.002 0.000 0.279 144 S C 0.245 174.820 174.600 -0.042 0.000 1.025 144 S CA 0.036 58.218 58.200 -0.031 0.000 0.861 144 S CB -0.200 63.017 63.200 0.028 0.000 1.091 144 S HN 0.999 nan 8.310 nan 0.000 0.457 145 I N 2.051 122.658 120.570 0.061 0.000 2.423 145 I HA -0.105 4.064 4.170 -0.002 0.000 0.254 145 I C 2.002 178.206 176.117 0.145 0.000 1.151 145 I CA 1.852 63.259 61.300 0.178 0.000 1.421 145 I CB -0.181 37.938 38.000 0.199 0.000 1.079 145 I HN 0.763 nan 8.210 nan 0.000 0.431 146 C N 1.083 120.449 119.300 0.110 0.000 2.437 146 C HA -0.029 4.430 4.460 -0.002 0.000 0.283 146 C C 2.994 177.996 174.990 0.020 0.000 1.424 146 C CA 0.673 59.745 59.018 0.090 0.000 1.782 146 C CB -1.677 26.187 27.740 0.207 0.000 1.833 146 C HN 0.685 nan 8.230 nan 0.000 0.532 147 A N 0.692 123.491 122.820 -0.035 0.000 2.076 147 A HA -0.064 4.254 4.320 -0.002 0.000 0.220 147 A C 2.149 179.752 177.584 0.031 0.000 1.160 147 A CA 2.374 54.383 52.037 -0.046 0.000 0.653 147 A CB -0.364 18.577 19.000 -0.098 0.000 0.801 147 A HN 0.739 nan 8.150 nan 0.000 0.455 148 V N -4.596 115.378 119.914 0.100 0.000 3.473 148 V HA 0.287 4.406 4.120 -0.002 0.000 0.253 148 V C 0.559 176.713 176.094 0.100 0.000 1.340 148 V CA 0.604 62.980 62.300 0.127 0.000 1.103 148 V CB -0.107 31.850 31.823 0.223 0.000 0.881 148 V HN 0.426 nan 8.190 nan 0.000 0.451 149 Q N 2.600 122.463 119.800 0.105 0.000 2.558 149 Q HA 0.475 4.814 4.340 -0.002 0.000 0.252 149 Q C -2.872 173.172 176.000 0.073 0.000 1.015 149 Q CA -2.125 53.726 55.803 0.080 0.000 0.720 149 Q CB 2.302 31.086 28.738 0.076 0.000 1.215 149 Q HN 0.410 nan 8.270 nan 0.000 0.500 150 P HA 0.082 nan 4.420 nan 0.000 0.275 150 P C -0.663 176.659 177.300 0.036 0.000 1.227 150 P CA -0.033 63.096 63.100 0.048 0.000 0.781 150 P CB 1.085 32.818 31.700 0.054 0.000 0.906 151 L N 3.811 124.999 121.223 -0.058 0.000 2.312 151 L HA 0.254 4.592 4.340 -0.002 0.000 0.281 151 L C 2.036 178.772 176.870 -0.223 0.000 1.070 151 L CA -0.751 53.996 54.840 -0.155 0.000 0.805 151 L CB 0.815 42.618 42.059 -0.427 0.000 1.174 151 L HN 0.600 nan 8.230 nan 0.000 0.434 152 W N 2.950 124.187 121.300 -0.106 0.000 2.350 152 W HA -0.247 4.412 4.660 -0.002 0.000 0.289 152 W C 1.497 178.002 176.519 -0.022 0.000 1.215 152 W CA 1.045 58.380 57.345 -0.017 0.000 1.236 152 W CB -1.001 28.508 29.460 0.083 0.000 1.130 152 W HN 0.739 nan 8.180 nan 0.000 0.541 153 Y N 2.406 122.047 120.300 -1.098 0.000 2.544 153 Y HA 0.196 4.744 4.550 -0.002 0.000 0.286 153 Y C 0.762 176.352 175.900 -0.517 0.000 1.141 153 Y CA 0.794 58.212 58.100 -1.136 0.000 1.299 153 Y CB -1.095 36.476 38.460 -1.482 0.000 1.030 153 Y HN 0.200 nan 8.280 nan 0.000 0.543 154 E N 1.205 121.055 120.200 -0.583 0.000 3.898 154 E HA 0.242 4.591 4.350 -0.002 0.000 0.219 154 E C -2.510 173.951 176.600 -0.232 0.000 1.207 154 E CA -2.087 54.097 56.400 -0.360 0.000 1.240 154 E CB 0.965 30.425 29.700 -0.399 0.000 1.239 154 E HN 0.113 nan 8.360 nan 0.000 0.422 155 P HA -0.166 nan 4.420 nan 0.000 0.216 155 P C 1.460 178.654 177.300 -0.177 0.000 1.150 155 P CA 0.961 64.007 63.100 -0.090 0.000 0.837 155 P CB 0.270 31.974 31.700 0.007 0.000 0.786 156 I N -1.860 118.420 120.570 -0.482 0.000 2.226 156 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 156 I C 2.786 178.752 176.117 -0.251 0.000 1.100 156 I CA 1.445 62.349 61.300 -0.661 0.000 1.374 156 I CB -0.917 36.432 38.000 -1.084 0.000 1.057 156 I HN -0.131 nan 8.210 nan 0.000 0.413 157 Y N 2.658 122.728 120.300 -0.383 0.000 2.097 157 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 157 Y C 2.501 178.364 175.900 -0.062 0.000 1.152 157 Y CA 1.884 59.895 58.100 -0.148 0.000 1.136 157 Y CB -0.405 37.958 38.460 -0.162 0.000 0.975 157 Y HN 0.206 nan 8.280 nan 0.000 0.498 158 N N -0.169 118.554 118.700 0.039 0.000 2.069 158 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 158 N C 1.985 177.492 175.510 -0.004 0.000 1.031 158 N CA 1.893 54.938 53.050 -0.008 0.000 0.852 158 N CB -0.848 37.656 38.487 0.029 0.000 1.018 158 N HN 0.324 nan 8.380 nan 0.000 0.423 159 V N 1.310 121.268 119.914 0.073 0.000 2.358 159 V HA -0.176 3.942 4.120 -0.002 0.000 0.246 159 V C 2.544 178.736 176.094 0.165 0.000 1.047 159 V CA 2.155 64.549 62.300 0.157 0.000 1.035 159 V CB -1.033 30.984 31.823 0.324 0.000 0.658 159 V HN 0.543 nan 8.190 nan 0.000 0.452 160 T N -2.664 111.997 114.554 0.178 0.000 2.942 160 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 160 T C 1.876 176.618 174.700 0.070 0.000 1.062 160 T CA 0.617 62.873 62.100 0.259 0.000 1.139 160 T CB -0.169 68.962 68.868 0.438 0.000 0.883 160 T HN 0.232 nan 8.240 nan 0.000 0.468 161 K N 1.732 122.037 120.400 -0.159 0.000 2.097 161 K HA 0.256 4.575 4.320 -0.002 0.000 0.205 161 K C 2.712 179.231 176.600 -0.135 0.000 1.050 161 K CA 1.250 57.355 56.287 -0.304 0.000 0.938 161 K CB -0.982 31.154 32.500 -0.606 0.000 0.718 161 K HN 0.499 nan 8.250 nan 0.000 0.442 162 A N 1.636 124.420 122.820 -0.060 0.000 1.883 162 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 162 A C 2.437 180.043 177.584 0.037 0.000 1.186 162 A CA 2.267 54.303 52.037 -0.001 0.000 0.624 162 A CB -0.693 18.329 19.000 0.035 0.000 0.822 162 A HN 0.296 nan 8.150 nan 0.000 0.444 163 A N -0.567 122.310 122.820 0.095 0.000 1.933 163 A HA -0.049 4.269 4.320 -0.002 0.000 0.218 163 A C 2.153 179.792 177.584 0.093 0.000 1.175 163 A CA 1.786 53.917 52.037 0.156 0.000 0.628 163 A CB -0.625 18.568 19.000 0.320 0.000 0.814 163 A HN 0.805 nan 8.150 nan 0.000 0.444 164 L N -0.733 120.505 121.223 0.024 0.000 2.046 164 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 164 L C 2.463 179.316 176.870 -0.027 0.000 1.077 164 L CA 2.579 57.409 54.840 -0.018 0.000 0.747 164 L CB -0.468 41.553 42.059 -0.063 0.000 0.896 164 L HN 0.531 nan 8.230 nan 0.000 0.432 165 M N -1.346 118.227 119.600 -0.046 0.000 2.080 165 M HA -0.267 4.212 4.480 -0.002 0.000 0.260 165 M C 2.279 178.544 176.300 -0.057 0.000 1.068 165 M CA 2.486 57.746 55.300 -0.066 0.000 1.109 165 M CB -0.145 32.409 32.600 -0.076 0.000 1.342 165 M HN 0.500 nan 8.290 nan 0.000 0.405 166 M N 0.048 119.641 119.600 -0.013 0.000 2.159 166 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 166 M C 1.733 178.014 176.300 -0.031 0.000 1.063 166 M CA 1.720 57.014 55.300 -0.010 0.000 1.110 166 M CB -0.798 31.823 32.600 0.035 0.000 1.374 166 M HN 0.423 nan 8.290 nan 0.000 0.411 167 F N -0.152 119.720 119.950 -0.131 0.000 2.126 167 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 167 F C 2.502 178.154 175.800 -0.246 0.000 1.096 167 F CA 1.998 59.889 58.000 -0.181 0.000 1.255 167 F CB -1.084 37.772 39.000 -0.240 0.000 0.997 167 F HN 0.303 nan 8.300 nan 0.000 0.479 168 S N -0.119 115.289 115.700 -0.486 0.000 2.359 168 S HA -0.274 4.195 4.470 -0.002 0.000 0.224 168 S C 2.188 176.612 174.600 -0.293 0.000 1.035 168 S CA 1.759 59.681 58.200 -0.462 0.000 1.018 168 S CB -0.499 62.611 63.200 -0.150 0.000 0.876 168 S HN 0.402 nan 8.310 nan 0.000 0.448 169 K N 0.923 121.193 120.400 -0.215 0.000 2.026 169 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 169 K C 2.288 178.777 176.600 -0.185 0.000 1.048 169 K CA 2.423 58.616 56.287 -0.156 0.000 0.929 169 K CB -1.184 31.252 32.500 -0.106 0.000 0.713 169 K HN 0.615 nan 8.250 nan 0.000 0.439 170 T N -0.988 113.424 114.554 -0.238 0.000 2.857 170 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 170 T C 1.842 176.376 174.700 -0.277 0.000 1.048 170 T CA 1.067 63.040 62.100 -0.212 0.000 1.139 170 T CB -0.417 68.361 68.868 -0.151 0.000 0.874 170 T HN 0.149 nan 8.240 nan 0.000 0.455 171 L N 1.810 122.737 121.223 -0.493 0.000 2.046 171 L HA 0.217 4.556 4.340 -0.002 0.000 0.208 171 L C 2.873 179.624 176.870 -0.199 0.000 1.077 171 L CA 1.750 56.347 54.840 -0.405 0.000 0.747 171 L CB -1.161 40.523 42.059 -0.625 0.000 0.896 171 L HN 0.378 nan 8.230 nan 0.000 0.432 172 A N -1.264 121.453 122.820 -0.171 0.000 1.933 172 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 172 A C 2.366 179.895 177.584 -0.092 0.000 1.175 172 A CA 2.294 54.270 52.037 -0.102 0.000 0.628 172 A CB -1.294 17.654 19.000 -0.086 0.000 0.814 172 A HN 0.613 nan 8.150 nan 0.000 0.444 173 T N -2.497 111.997 114.554 -0.100 0.000 2.904 173 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 173 T C 1.708 176.369 174.700 -0.065 0.000 1.059 173 T CA 1.439 63.493 62.100 -0.077 0.000 1.137 173 T CB -0.214 68.613 68.868 -0.070 0.000 0.879 173 T HN 0.605 nan 8.240 nan 0.000 0.467 174 E N 1.012 121.168 120.200 -0.074 0.000 2.072 174 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 174 E C 2.070 178.644 176.600 -0.042 0.000 0.982 174 E CA 1.409 57.777 56.400 -0.053 0.000 0.803 174 E CB 0.056 29.723 29.700 -0.055 0.000 0.755 174 E HN 0.579 nan 8.360 nan 0.000 0.453 175 V N -1.131 118.754 119.914 -0.049 0.000 3.621 175 V HA 0.098 4.217 4.120 -0.002 0.000 0.285 175 V C 1.873 177.946 176.094 -0.035 0.000 1.346 175 V CA 0.086 62.365 62.300 -0.034 0.000 1.104 175 V CB 0.108 31.914 31.823 -0.028 0.000 0.913 175 V HN 0.160 nan 8.190 nan 0.000 0.432 176 I N 2.878 123.422 120.570 -0.044 0.000 2.335 176 I HA -0.205 3.964 4.170 -0.002 0.000 0.251 176 I C 2.468 178.565 176.117 -0.033 0.000 1.129 176 I CA 2.189 63.462 61.300 -0.045 0.000 1.402 176 I CB -0.349 37.615 38.000 -0.061 0.000 1.069 176 I HN 0.571 nan 8.210 nan 0.000 0.424 177 K N -0.781 119.603 120.400 -0.027 0.000 2.442 177 K HA -0.104 4.215 4.320 -0.002 0.000 0.198 177 K C 0.600 177.192 176.600 -0.015 0.000 1.042 177 K CA 1.338 57.614 56.287 -0.019 0.000 0.958 177 K CB -0.369 32.122 32.500 -0.016 0.000 0.766 177 K HN 0.273 nan 8.250 nan 0.000 0.474 178 D N 1.470 121.860 120.400 -0.017 0.000 2.325 178 D HA -0.034 4.605 4.640 -0.002 0.000 0.225 178 D C -0.201 176.089 176.300 -0.016 0.000 1.096 178 D CA 0.108 54.100 54.000 -0.014 0.000 0.844 178 D CB -0.189 40.603 40.800 -0.013 0.000 0.925 178 D HN 0.257 nan 8.370 nan 0.000 0.513 179 N N 0.391 119.080 118.700 -0.018 0.000 2.747 179 N HA -0.200 4.538 4.740 -0.002 0.000 0.249 179 N C -1.056 174.440 175.510 -0.024 0.000 1.107 179 N CA 0.337 53.376 53.050 -0.019 0.000 0.707 179 N CB -1.465 37.014 38.487 -0.014 0.000 1.054 179 N HN 0.279 nan 8.380 nan 0.000 0.555 180 I N 0.946 121.500 120.570 -0.028 0.000 2.362 180 I HA 0.279 4.447 4.170 -0.002 0.000 0.289 180 I C 0.467 176.563 176.117 -0.035 0.000 0.994 180 I CA -0.644 60.638 61.300 -0.031 0.000 1.158 180 I CB 1.315 39.299 38.000 -0.027 0.000 1.315 180 I HN -0.033 nan 8.210 nan 0.000 0.451 181 R N 5.394 125.873 120.500 -0.034 0.000 2.229 181 R HA 0.605 4.944 4.340 -0.002 0.000 0.328 181 R C -1.113 175.175 176.300 -0.020 0.000 1.009 181 R CA -0.639 55.442 56.100 -0.032 0.000 0.864 181 R CB 1.836 32.117 30.300 -0.030 0.000 1.085 181 R HN 0.329 nan 8.270 nan 0.000 0.453 182 V N 4.134 124.039 119.914 -0.013 0.000 2.448 182 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 182 V C -0.158 175.961 176.094 0.041 0.000 1.025 182 V CA -0.812 61.495 62.300 0.010 0.000 0.859 182 V CB 1.606 33.436 31.823 0.013 0.000 0.988 182 V HN 0.804 nan 8.190 nan 0.000 0.431 183 N N 1.662 120.408 118.700 0.078 0.000 2.571 183 N HA 0.543 5.282 4.740 -0.002 0.000 0.273 183 N C -1.501 174.081 175.510 0.121 0.000 1.340 183 N CA -0.372 52.746 53.050 0.113 0.000 0.789 183 N CB 2.397 41.025 38.487 0.236 0.000 1.514 183 N HN 0.688 nan 8.380 nan 0.000 0.499 184 C N 1.079 120.421 119.300 0.070 0.000 2.456 184 C HA 0.717 5.176 4.460 -0.002 0.000 0.325 184 C C -0.659 174.292 174.990 -0.065 0.000 1.217 184 C CA -0.461 58.570 59.018 0.021 0.000 1.687 184 C CB -0.332 27.380 27.740 -0.046 0.000 2.270 184 C HN 0.587 nan 8.230 nan 0.000 0.499 185 I N 5.397 125.881 120.570 -0.144 0.000 2.465 185 I HA 0.365 4.533 4.170 -0.002 0.000 0.291 185 I C -0.769 175.196 176.117 -0.252 0.000 1.014 185 I CA -0.271 60.858 61.300 -0.286 0.000 1.093 185 I CB 1.658 39.295 38.000 -0.605 0.000 1.267 185 I HN 0.630 nan 8.210 nan 0.000 0.431 186 N N 7.452 125.915 118.700 -0.396 0.000 2.706 186 N HA 0.367 5.106 4.740 -0.002 0.000 0.240 186 N C -2.679 172.724 175.510 -0.179 0.000 1.039 186 N CA -1.504 51.312 53.050 -0.390 0.000 0.888 186 N CB 1.355 39.288 38.487 -0.924 0.000 1.128 186 N HN 0.184 nan 8.380 nan 0.000 0.512 187 P HA 0.219 nan 4.420 nan 0.000 0.277 187 P C 0.638 177.984 177.300 0.075 0.000 1.240 187 P CA -0.244 62.884 63.100 0.048 0.000 0.798 187 P CB 1.117 32.897 31.700 0.134 0.000 0.979 188 G N 1.286 110.119 108.800 0.056 0.000 2.975 188 G HA2 0.336 4.295 3.960 -0.002 0.000 0.159 188 G HA3 0.336 4.295 3.960 -0.002 0.000 0.159 188 G C -0.541 174.342 174.900 -0.029 0.000 1.525 188 G CA -0.755 44.353 45.100 0.013 0.000 1.075 188 G HN 0.394 nan 8.290 nan 0.000 0.574 189 L N 1.558 122.645 121.223 -0.227 0.000 2.456 189 L HA 0.242 4.581 4.340 -0.002 0.000 0.277 189 L C -0.615 176.112 176.870 -0.239 0.000 1.124 189 L CA -0.161 54.370 54.840 -0.515 0.000 0.880 189 L CB 0.308 41.571 42.059 -1.326 0.000 1.192 189 L HN 0.131 nan 8.230 nan 0.000 0.463 190 I N 4.958 125.590 120.570 0.104 0.000 2.406 190 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 190 I C -0.053 176.311 176.117 0.412 0.000 0.999 190 I CA -0.915 60.536 61.300 0.252 0.000 1.124 190 I CB 1.703 39.851 38.000 0.246 0.000 1.289 190 I HN 0.385 nan 8.210 nan 0.000 0.441 191 L N 8.197 129.638 121.223 0.363 0.000 2.515 191 L HA 0.268 4.607 4.340 -0.002 0.000 0.281 191 L C 0.527 177.549 176.870 0.252 0.000 1.131 191 L CA 0.670 55.651 54.840 0.236 0.000 0.905 191 L CB -0.349 41.754 42.059 0.073 0.000 1.246 191 L HN 0.858 nan 8.230 nan 0.000 0.463 192 T N 1.816 116.599 114.554 0.382 0.000 2.910 192 T HA 0.575 4.923 4.350 -0.002 0.000 0.287 192 T C -2.011 172.807 174.700 0.196 0.000 1.050 192 T CA -1.743 60.513 62.100 0.260 0.000 1.011 192 T CB 1.341 70.368 68.868 0.265 0.000 1.195 192 T HN 0.194 nan 8.240 nan 0.000 0.540 193 P HA -0.049 nan 4.420 nan 0.000 0.216 193 P C 0.867 178.162 177.300 -0.009 0.000 1.150 193 P CA 1.006 64.117 63.100 0.018 0.000 0.837 193 P CB -0.024 31.675 31.700 -0.003 0.000 0.786 194 D N -2.267 118.122 120.400 -0.018 0.000 2.219 194 D HA -0.126 4.513 4.640 -0.002 0.000 0.205 194 D C 1.806 178.038 176.300 -0.113 0.000 0.970 194 D CA 0.837 54.773 54.000 -0.107 0.000 0.851 194 D CB -0.640 40.054 40.800 -0.176 0.000 0.943 194 D HN 0.267 nan 8.370 nan 0.000 0.488 195 W N 0.917 122.227 121.300 0.017 0.000 2.358 195 W HA -0.032 4.627 4.660 -0.002 0.000 0.303 195 W C 2.303 178.812 176.519 -0.015 0.000 1.208 195 W CA 0.376 57.750 57.345 0.048 0.000 1.274 195 W CB -0.222 29.279 29.460 0.067 0.000 1.138 195 W HN -0.068 nan 8.180 nan 0.000 0.515 196 I N 0.267 120.916 120.570 0.132 0.000 2.179 196 I HA -0.321 3.847 4.170 -0.002 0.000 0.242 196 I C 2.248 178.245 176.117 -0.201 0.000 1.088 196 I CA 1.391 62.619 61.300 -0.121 0.000 1.357 196 I CB -0.662 37.129 38.000 -0.349 0.000 1.051 196 I HN -0.047 nan 8.210 nan 0.000 0.409 197 K N 0.349 120.653 120.400 -0.160 0.000 2.032 197 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 197 K C 2.214 178.733 176.600 -0.135 0.000 1.048 197 K CA 2.242 58.431 56.287 -0.164 0.000 0.927 197 K CB -0.519 31.899 32.500 -0.136 0.000 0.712 197 K HN 0.468 nan 8.250 nan 0.000 0.441 198 T N -0.482 114.009 114.554 -0.105 0.000 2.867 198 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 198 T C 2.055 176.671 174.700 -0.140 0.000 1.057 198 T CA 1.118 63.144 62.100 -0.124 0.000 1.136 198 T CB -0.124 68.647 68.868 -0.162 0.000 0.874 198 T HN 0.192 nan 8.240 nan 0.000 0.466 199 A N 1.670 124.484 122.820 -0.009 0.000 1.933 199 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 199 A C 2.438 180.008 177.584 -0.023 0.000 1.175 199 A CA 1.616 53.651 52.037 -0.003 0.000 0.628 199 A CB -0.542 18.729 19.000 0.452 0.000 0.814 199 A HN 0.638 nan 8.150 nan 0.000 0.444 200 K N -0.716 119.660 120.400 -0.039 0.000 2.025 200 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 200 K C 2.134 178.689 176.600 -0.074 0.000 1.049 200 K CA 1.407 57.666 56.287 -0.047 0.000 0.933 200 K CB -0.108 32.289 32.500 -0.171 0.000 0.714 200 K HN 0.477 nan 8.250 nan 0.000 0.438 201 E N 1.563 121.694 120.200 -0.115 0.000 2.085 201 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 201 E C 1.702 178.227 176.600 -0.124 0.000 0.994 201 E CA 1.318 57.652 56.400 -0.110 0.000 0.801 201 E CB -0.218 29.410 29.700 -0.120 0.000 0.743 201 E HN 0.214 nan 8.360 nan 0.000 0.453 202 L N 0.137 121.237 121.223 -0.205 0.000 2.291 202 L HA -0.019 4.320 4.340 -0.002 0.000 0.214 202 L C 2.009 178.784 176.870 -0.157 0.000 1.120 202 L CA 1.490 56.187 54.840 -0.238 0.000 0.799 202 L CB -0.511 41.264 42.059 -0.474 0.000 0.925 202 L HN 0.302 nan 8.230 nan 0.000 0.446 203 T N -3.870 110.618 114.554 -0.110 0.000 3.105 203 T HA 0.031 4.380 4.350 -0.002 0.000 0.253 203 T C 1.570 176.280 174.700 0.016 0.000 1.047 203 T CA -0.253 61.843 62.100 -0.007 0.000 0.944 203 T CB 0.030 68.939 68.868 0.069 0.000 1.016 203 T HN 0.367 nan 8.240 nan 0.000 0.544 204 K N 1.327 121.722 120.400 -0.007 0.000 2.147 204 K HA -0.117 4.201 4.320 -0.002 0.000 0.205 204 K C 0.946 177.551 176.600 0.009 0.000 1.049 204 K CA 1.648 57.936 56.287 0.002 0.000 0.936 204 K CB -0.208 32.283 32.500 -0.016 0.000 0.722 204 K HN 0.163 nan 8.250 nan 0.000 0.446 205 D N 0.937 121.340 120.400 0.006 0.000 2.349 205 D HA -0.018 4.620 4.640 -0.002 0.000 0.214 205 D C 0.365 176.676 176.300 0.019 0.000 1.063 205 D CA 0.459 54.465 54.000 0.010 0.000 0.847 205 D CB 0.125 40.929 40.800 0.007 0.000 0.933 205 D HN 0.663 nan 8.370 nan 0.000 0.513 206 N N -1.259 117.456 118.700 0.026 0.000 2.365 206 N HA 0.257 4.996 4.740 -0.002 0.000 0.257 206 N C 0.930 176.463 175.510 0.038 0.000 1.287 206 N CA -0.044 53.026 53.050 0.033 0.000 0.882 206 N CB 1.262 39.773 38.487 0.041 0.000 1.250 206 N HN -0.023 nan 8.380 nan 0.000 0.507 207 G N -0.306 108.517 108.800 0.038 0.000 2.227 207 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.168 207 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.168 207 G C 0.779 175.711 174.900 0.053 0.000 1.006 207 G CA -0.260 44.863 45.100 0.039 0.000 0.684 207 G HN 0.911 nan 8.290 nan 0.000 0.489 208 G N 0.146 108.988 108.800 0.070 0.000 2.233 208 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.270 208 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.270 208 G C 0.198 175.186 174.900 0.147 0.000 1.011 208 G CA 1.126 46.296 45.100 0.115 0.000 0.762 208 G HN 1.307 nan 8.290 nan 0.000 0.511 209 D N 0.873 121.324 120.400 0.085 0.000 2.551 209 D HA 0.169 4.807 4.640 -0.002 0.000 0.223 209 D C 1.771 178.091 176.300 0.034 0.000 1.144 209 D CA -0.500 53.501 54.000 0.002 0.000 1.025 209 D CB -0.687 40.104 40.800 -0.015 0.000 1.085 209 D HN 0.556 nan 8.370 nan 0.000 0.506 210 W N 2.909 124.244 121.300 0.058 0.000 2.418 210 W HA -0.055 4.605 4.660 -0.001 0.000 0.292 210 W C 0.987 177.572 176.519 0.109 0.000 1.213 210 W CA 0.076 57.473 57.345 0.086 0.000 1.283 210 W CB -0.505 28.977 29.460 0.036 0.000 1.119 210 W HN 0.153 nan 8.180 nan 0.000 0.542 211 K N 0.863 120.764 120.400 -0.832 0.000 2.057 211 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 211 K C 2.602 179.060 176.600 -0.236 0.000 1.049 211 K CA 1.822 57.698 56.287 -0.685 0.000 0.931 211 K CB -0.738 31.224 32.500 -0.897 0.000 0.714 211 K HN 0.282 nan 8.250 nan 0.000 0.440 212 G N 0.245 108.951 108.800 -0.157 0.000 2.422 212 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 212 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 212 G C 1.353 176.271 174.900 0.030 0.000 1.140 212 G CA 0.454 45.523 45.100 -0.053 0.000 0.775 212 G HN 0.289 nan 8.290 nan 0.000 0.545 213 Y N 1.242 121.552 120.300 0.018 0.000 2.070 213 Y HA -0.108 4.441 4.550 -0.002 0.000 0.280 213 Y C 2.599 178.566 175.900 0.112 0.000 1.148 213 Y CA 1.558 59.711 58.100 0.089 0.000 1.125 213 Y CB -0.368 38.178 38.460 0.144 0.000 0.975 213 Y HN 0.098 nan 8.280 nan 0.000 0.492 214 L N -0.033 121.266 121.223 0.126 0.000 2.043 214 L HA -0.289 4.049 4.340 -0.002 0.000 0.212 214 L C 2.591 179.469 176.870 0.013 0.000 1.075 214 L CA 1.810 56.645 54.840 -0.009 0.000 0.752 214 L CB -0.774 41.181 42.059 -0.174 0.000 0.891 214 L HN 0.277 nan 8.230 nan 0.000 0.432 215 Q N 0.379 120.163 119.800 -0.027 0.000 2.112 215 Q HA -0.214 4.124 4.340 -0.002 0.000 0.206 215 Q C 2.372 178.357 176.000 -0.026 0.000 0.987 215 Q CA 2.399 58.197 55.803 -0.008 0.000 0.858 215 Q CB -0.267 28.448 28.738 -0.038 0.000 0.905 215 Q HN 0.603 nan 8.270 nan 0.000 0.420 216 S N -1.726 113.923 115.700 -0.084 0.000 2.406 216 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 216 S C 1.979 176.513 174.600 -0.110 0.000 1.020 216 S CA 0.976 59.116 58.200 -0.100 0.000 0.965 216 S CB -0.645 62.487 63.200 -0.113 0.000 0.798 216 S HN 0.192 nan 8.310 nan 0.000 0.488 217 V N 2.718 122.546 119.914 -0.145 0.000 2.287 217 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 217 V C 3.195 179.301 176.094 0.019 0.000 1.053 217 V CA 1.896 64.180 62.300 -0.026 0.000 1.027 217 V CB -1.539 30.306 31.823 0.036 0.000 0.646 217 V HN 0.684 nan 8.190 nan 0.000 0.447 218 A N -0.285 122.553 122.820 0.029 0.000 1.898 218 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 218 A C 1.972 179.539 177.584 -0.028 0.000 1.181 218 A CA 1.929 53.935 52.037 -0.051 0.000 0.620 218 A CB -0.632 18.393 19.000 0.042 0.000 0.819 218 A HN 0.542 nan 8.150 nan 0.000 0.442 219 D N -0.590 119.796 120.400 -0.022 0.000 2.144 219 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 219 D C 1.887 178.155 176.300 -0.054 0.000 0.984 219 D CA 1.442 55.421 54.000 -0.034 0.000 0.834 219 D CB -0.257 40.521 40.800 -0.036 0.000 0.955 219 D HN 0.703 nan 8.370 nan 0.000 0.465 220 E N -0.649 119.498 120.200 -0.088 0.000 2.158 220 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 220 E C 1.353 177.840 176.600 -0.188 0.000 0.982 220 E CA 0.731 57.029 56.400 -0.169 0.000 0.823 220 E CB 0.244 29.782 29.700 -0.270 0.000 0.766 220 E HN 0.380 nan 8.360 nan 0.000 0.468 221 H N -1.160 117.884 119.070 -0.042 0.000 2.615 221 H HA 0.349 4.904 4.556 -0.002 0.000 0.275 221 H C -0.026 175.263 175.328 -0.065 0.000 0.981 221 H CA 0.757 56.779 56.048 -0.043 0.000 1.252 221 H CB 0.983 30.712 29.762 -0.056 0.000 1.447 221 H HN 0.047 nan 8.280 nan 0.000 0.498 222 A N 1.535 124.372 122.820 0.028 0.000 2.319 222 A HA 0.436 4.755 4.320 -0.002 0.000 0.310 222 A C -1.889 175.683 177.584 -0.019 0.000 1.152 222 A CA -1.468 50.557 52.037 -0.019 0.000 0.783 222 A CB 1.364 20.317 19.000 -0.079 0.000 1.184 222 A HN -0.107 nan 8.150 nan 0.000 0.474 223 P HA -0.173 nan 4.420 nan 0.000 0.217 223 P C 1.265 178.558 177.300 -0.013 0.000 1.148 223 P CA 0.898 63.990 63.100 -0.013 0.000 0.828 223 P CB 0.179 31.872 31.700 -0.012 0.000 0.783 224 I N -0.865 119.696 120.570 -0.015 0.000 2.756 224 I HA -0.138 4.031 4.170 -0.002 0.000 0.262 224 I C 0.331 176.444 176.117 -0.007 0.000 1.225 224 I CA 0.900 62.194 61.300 -0.010 0.000 1.472 224 I CB -0.380 37.616 38.000 -0.007 0.000 1.094 224 I HN -0.092 nan 8.210 nan 0.000 0.454 225 K N 1.422 121.814 120.400 -0.014 0.000 3.069 225 K HA -0.231 4.088 4.320 -0.002 0.000 0.267 225 K C -0.236 176.372 176.600 0.013 0.000 1.082 225 K CA 0.816 57.098 56.287 -0.007 0.000 0.782 225 K CB -1.388 31.109 32.500 -0.005 0.000 1.230 225 K HN 0.639 nan 8.250 nan 0.000 0.488 226 R N -1.838 118.671 120.500 0.015 0.000 2.716 226 R HA 0.483 4.822 4.340 -0.002 0.000 0.271 226 R C -1.010 175.333 176.300 0.072 0.000 1.028 226 R CA -1.125 55.023 56.100 0.080 0.000 0.883 226 R CB 0.536 30.876 30.300 0.067 0.000 1.250 226 R HN -0.145 nan 8.270 nan 0.000 0.465 227 F N 0.921 120.824 119.950 -0.078 0.000 2.406 227 F HA 0.558 5.084 4.527 -0.002 0.000 0.327 227 F C 1.046 176.823 175.800 -0.037 0.000 1.153 227 F CA 0.286 58.227 58.000 -0.098 0.000 1.218 227 F CB 1.201 40.115 39.000 -0.143 0.000 1.215 227 F HN 0.778 nan 8.300 nan 0.000 0.570 228 A N 1.118 124.013 122.820 0.126 0.000 2.304 228 A HA 0.520 4.839 4.320 -0.002 0.000 0.271 228 A C -0.138 177.535 177.584 0.148 0.000 1.091 228 A CA -0.354 51.752 52.037 0.114 0.000 0.812 228 A CB -0.021 19.031 19.000 0.086 0.000 1.056 228 A HN 0.775 nan 8.150 nan 0.000 0.489 229 S N 1.269 117.038 115.700 0.116 0.000 2.584 229 S HA 0.386 4.855 4.470 -0.002 0.000 0.273 229 S C -2.098 172.568 174.600 0.111 0.000 1.311 229 S CA -0.925 57.341 58.200 0.110 0.000 1.034 229 S CB 0.812 64.064 63.200 0.086 0.000 0.939 229 S HN 0.415 nan 8.310 nan 0.000 0.513 230 P HA -0.124 nan 4.420 nan 0.000 0.218 230 P C 1.374 178.718 177.300 0.072 0.000 1.148 230 P CA 1.112 64.267 63.100 0.092 0.000 0.822 230 P CB 0.079 31.825 31.700 0.076 0.000 0.784 231 E N 0.269 120.509 120.200 0.066 0.000 2.072 231 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 231 E C 1.816 178.454 176.600 0.064 0.000 0.985 231 E CA 1.024 57.455 56.400 0.052 0.000 0.801 231 E CB -0.219 29.511 29.700 0.050 0.000 0.750 231 E HN 0.257 nan 8.360 nan 0.000 0.452 232 E N 0.257 120.505 120.200 0.079 0.000 2.070 232 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 232 E C 2.199 178.879 176.600 0.133 0.000 1.004 232 E CA 1.221 57.675 56.400 0.091 0.000 0.805 232 E CB -0.143 29.610 29.700 0.090 0.000 0.744 232 E HN 0.204 nan 8.360 nan 0.000 0.451 233 L N 0.854 122.168 121.223 0.152 0.000 2.046 233 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 233 L C 2.202 179.264 176.870 0.320 0.000 1.077 233 L CA 2.072 57.052 54.840 0.233 0.000 0.747 233 L CB -0.727 41.471 42.059 0.232 0.000 0.896 233 L HN 0.042 nan 8.230 nan 0.000 0.432 234 A N -0.425 122.502 122.820 0.179 0.000 1.978 234 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 234 A C 2.030 179.685 177.584 0.118 0.000 1.170 234 A CA 1.763 53.867 52.037 0.110 0.000 0.636 234 A CB -0.842 18.128 19.000 -0.049 0.000 0.810 234 A HN 0.636 nan 8.150 nan 0.000 0.448 235 N N -0.886 117.870 118.700 0.092 0.000 2.132 235 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 235 N C 1.386 176.950 175.510 0.090 0.000 1.015 235 N CA 1.662 54.739 53.050 0.045 0.000 0.864 235 N CB -0.605 37.899 38.487 0.029 0.000 1.006 235 N HN 0.623 nan 8.380 nan 0.000 0.430 236 F N -0.088 119.898 119.950 0.060 0.000 2.259 236 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 236 F C 1.803 177.592 175.800 -0.018 0.000 1.088 236 F CA 0.638 58.643 58.000 0.009 0.000 1.358 236 F CB -0.046 38.915 39.000 -0.065 0.000 1.040 236 F HN -0.130 nan 8.300 nan 0.000 0.505 237 F N -0.500 119.552 119.950 0.169 0.000 2.113 237 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 237 F C 2.293 178.056 175.800 -0.061 0.000 1.103 237 F CA 1.465 59.510 58.000 0.075 0.000 1.248 237 F CB -1.148 37.854 39.000 0.003 0.000 0.999 237 F HN -0.302 nan 8.300 nan 0.000 0.475 238 V N -0.222 119.613 119.914 -0.132 0.000 2.287 238 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 238 V C 2.148 178.217 176.094 -0.042 0.000 1.053 238 V CA 1.957 64.054 62.300 -0.339 0.000 1.027 238 V CB -0.931 30.640 31.823 -0.421 0.000 0.646 238 V HN 0.320 nan 8.190 nan 0.000 0.447 239 F N 0.432 120.287 119.950 -0.158 0.000 2.095 239 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 239 F C 2.100 177.809 175.800 -0.153 0.000 1.104 239 F CA 1.735 59.619 58.000 -0.194 0.000 1.232 239 F CB -0.341 38.442 39.000 -0.362 0.000 0.987 239 F HN 0.010 nan 8.300 nan 0.000 0.475 240 L N -0.753 120.362 121.223 -0.181 0.000 2.131 240 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 240 L C 1.968 178.752 176.870 -0.144 0.000 1.092 240 L CA 0.938 55.651 54.840 -0.212 0.000 0.759 240 L CB -0.741 41.289 42.059 -0.049 0.000 0.903 240 L HN 0.254 nan 8.230 nan 0.000 0.435 241 C N -0.401 118.895 119.300 -0.006 0.000 2.625 241 C HA 0.120 4.578 4.460 -0.002 0.000 0.285 241 C C 1.642 176.625 174.990 -0.011 0.000 1.279 241 C CA -0.458 58.595 59.018 0.058 0.000 1.698 241 C CB -1.634 26.278 27.740 0.286 0.000 1.821 241 C HN 0.502 nan 8.230 nan 0.000 0.600 242 S N 0.168 115.781 115.700 -0.146 0.000 2.745 242 S HA 0.335 4.804 4.470 -0.002 0.000 0.292 242 S C 0.620 175.115 174.600 -0.175 0.000 1.133 242 S CA -0.320 57.791 58.200 -0.149 0.000 0.998 242 S CB 0.762 63.836 63.200 -0.209 0.000 1.087 242 S HN 0.327 nan 8.310 nan 0.000 0.551 243 E N 0.228 120.353 120.200 -0.125 0.000 2.511 243 E HA 0.053 4.402 4.350 -0.002 0.000 0.196 243 E C 1.017 177.543 176.600 -0.123 0.000 1.066 243 E CA 0.095 56.434 56.400 -0.102 0.000 0.871 243 E CB -0.033 29.630 29.700 -0.060 0.000 0.863 243 E HN 0.450 nan 8.360 nan 0.000 0.520 244 R N -0.194 120.179 120.500 -0.211 0.000 2.312 244 R HA 0.190 4.528 4.340 -0.002 0.000 0.205 244 R C 0.932 177.040 176.300 -0.320 0.000 0.904 244 R CA 0.212 56.190 56.100 -0.203 0.000 1.052 244 R CB 0.519 30.736 30.300 -0.139 0.000 1.014 244 R HN -0.055 nan 8.270 nan 0.000 0.503 245 A N 1.248 123.806 122.820 -0.437 0.000 2.965 245 A HA 0.130 4.449 4.320 -0.002 0.000 0.304 245 A C 1.094 178.604 177.584 -0.122 0.000 1.214 245 A CA -0.331 51.482 52.037 -0.374 0.000 0.977 245 A CB -0.308 18.305 19.000 -0.644 0.000 1.127 245 A HN 0.172 nan 8.150 nan 0.000 0.572 246 T N -4.073 110.455 114.554 -0.044 0.000 3.160 246 T HA -0.045 4.304 4.350 -0.002 0.000 0.257 246 T C 0.939 175.712 174.700 0.122 0.000 1.147 246 T CA 1.017 63.127 62.100 0.018 0.000 1.064 246 T CB -0.439 68.443 68.868 0.023 0.000 0.949 246 T HN 0.416 nan 8.240 nan 0.000 0.526 247 Y N 1.546 121.840 120.300 -0.011 0.000 2.531 247 Y HA 0.462 5.010 4.550 -0.002 0.000 0.249 247 Y C 0.314 176.246 175.900 0.053 0.000 1.168 247 Y CA -1.231 56.880 58.100 0.019 0.000 1.226 247 Y CB 0.503 38.980 38.460 0.027 0.000 1.177 247 Y HN 0.083 nan 8.280 nan 0.000 0.527 248 S N 1.092 116.848 115.700 0.093 0.000 2.422 248 S HA 0.501 4.970 4.470 -0.002 0.000 0.283 248 S C -0.641 173.981 174.600 0.036 0.000 1.163 248 S CA -0.285 57.992 58.200 0.128 0.000 1.054 248 S CB 0.704 64.032 63.200 0.214 0.000 0.967 248 S HN 0.012 nan 8.310 nan 0.000 0.499 249 V N 2.010 121.911 119.914 -0.021 0.000 2.668 249 V HA 0.633 4.752 4.120 -0.002 0.000 0.304 249 V C 0.741 176.798 176.094 -0.063 0.000 1.071 249 V CA -0.460 61.801 62.300 -0.065 0.000 0.894 249 V CB 1.266 32.995 31.823 -0.156 0.000 1.008 249 V HN 1.035 nan 8.190 nan 0.000 0.425 250 G N 3.798 112.568 108.800 -0.050 0.000 2.225 250 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.267 250 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.267 250 G C 0.241 175.081 174.900 -0.101 0.000 1.024 250 G CA 0.675 45.731 45.100 -0.073 0.000 0.784 250 G HN 0.750 nan 8.290 nan 0.000 0.507 251 S N -0.688 114.936 115.700 -0.127 0.000 2.690 251 S HA 0.845 5.314 4.470 -0.002 0.000 0.291 251 S C 0.353 174.715 174.600 -0.396 0.000 1.138 251 S CA 0.093 58.097 58.200 -0.326 0.000 1.013 251 S CB 1.971 64.818 63.200 -0.588 0.000 1.053 251 S HN 1.552 nan 8.310 nan 0.000 0.539 252 A N 1.767 124.305 122.820 -0.469 0.000 2.311 252 A HA 0.680 4.999 4.320 -0.002 0.000 0.306 252 A C -1.614 175.697 177.584 -0.454 0.000 1.189 252 A CA -0.503 51.308 52.037 -0.376 0.000 0.791 252 A CB 0.197 19.045 19.000 -0.254 0.000 1.172 252 A HN 0.757 nan 8.150 nan 0.000 0.481 253 Y N 1.554 121.739 120.300 -0.192 0.000 2.328 253 Y HA 0.532 5.080 4.550 -0.002 0.000 0.337 253 Y C -0.458 175.237 175.900 -0.341 0.000 0.966 253 Y CA -0.340 57.661 58.100 -0.164 0.000 1.136 253 Y CB 1.431 39.773 38.460 -0.198 0.000 1.170 253 Y HN 0.616 nan 8.280 nan 0.000 0.470 254 F N 2.370 122.249 119.950 -0.119 0.000 2.394 254 F HA 0.515 5.041 4.527 -0.001 0.000 0.340 254 F C -0.139 175.520 175.800 -0.236 0.000 1.105 254 F CA -0.902 57.009 58.000 -0.149 0.000 1.124 254 F CB 1.290 40.240 39.000 -0.083 0.000 1.145 254 F HN 0.071 nan 8.300 nan 0.000 0.505 255 V N 3.140 123.011 119.914 -0.073 0.000 2.320 255 V HA 0.231 4.349 4.120 -0.002 0.000 0.268 255 V C -0.813 175.281 176.094 0.001 0.000 1.021 255 V CA -0.533 61.697 62.300 -0.116 0.000 0.813 255 V CB 0.768 32.445 31.823 -0.244 0.000 1.054 255 V HN 0.842 nan 8.190 nan 0.000 0.444 256 D N 1.449 121.869 120.400 0.033 0.000 2.530 256 D HA 0.213 4.852 4.640 -0.002 0.000 0.253 256 D C 1.275 177.573 176.300 -0.003 0.000 1.338 256 D CA 0.482 54.500 54.000 0.031 0.000 0.806 256 D CB 0.441 41.295 40.800 0.091 0.000 1.160 256 D HN 0.666 nan 8.370 nan 0.000 0.514 257 G N 0.106 108.906 108.800 0.000 0.000 2.153 257 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.252 257 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.252 257 G C 1.264 176.155 174.900 -0.015 0.000 0.994 257 G CA 0.640 45.733 45.100 -0.012 0.000 0.698 257 G HN 1.470 nan 8.290 nan 0.000 0.521 258 G N -1.139 107.654 108.800 -0.012 0.000 2.157 258 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.239 258 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.239 258 G C 1.051 175.938 174.900 -0.022 0.000 0.982 258 G CA 1.378 46.466 45.100 -0.020 0.000 0.650 258 G HN 1.444 nan 8.290 nan 0.000 0.527 259 M N -0.465 119.125 119.600 -0.016 0.000 2.213 259 M HA 0.230 4.709 4.480 -0.002 0.000 0.263 259 M C 1.342 177.638 176.300 -0.007 0.000 1.062 259 M CA 0.838 56.138 55.300 -0.001 0.000 1.105 259 M CB -0.028 32.565 32.600 -0.013 0.000 1.385 259 M HN 0.355 nan 8.290 nan 0.000 0.417 260 L N 2.237 123.430 121.223 -0.050 0.000 2.513 260 L HA 0.008 4.346 4.340 -0.002 0.000 0.272 260 L C 0.640 177.451 176.870 -0.098 0.000 1.187 260 L CA 0.494 55.266 54.840 -0.114 0.000 0.895 260 L CB 0.445 42.305 42.059 -0.332 0.000 1.147 260 L HN 0.079 nan 8.230 nan 0.000 0.483 261 K N 2.272 122.635 120.400 -0.062 0.000 2.400 261 K HA 0.152 4.471 4.320 -0.002 0.000 0.194 261 K C 0.480 177.046 176.600 -0.058 0.000 1.033 261 K CA 0.725 56.988 56.287 -0.041 0.000 1.021 261 K CB -0.353 32.144 32.500 -0.005 0.000 0.808 261 K HN 0.855 nan 8.250 nan 0.000 0.505 262 T N -2.803 111.696 114.554 -0.091 0.000 2.940 262 T HA 0.497 4.846 4.350 -0.002 0.000 0.288 262 T C 0.631 175.256 174.700 -0.125 0.000 1.045 262 T CA -0.921 61.126 62.100 -0.088 0.000 1.018 262 T CB 1.399 70.224 68.868 -0.071 0.000 1.151 262 T HN -0.136 nan 8.240 nan 0.000 0.529 263 L N 0.000 121.167 121.223 -0.094 0.000 2.949 263 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 263 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 263 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502