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 1xdl_1_B DATA FIRST_RESID 4 DATA SEQUENCE FPALTQEQKK ELSEIAQSIV ANGKGILAAD ESVGTMGNRL QRIKVENTEE DATA SEQUENCE NRRQFREILF SVDSSINQSI GGVILFHETL YQKDSQGKLF RNILKEKGIV DATA SEQUENCE VGIKLDXXXX XXXXXXXXXX XXGLDGLSER CAQYKKDGVD FGKWRXXXXX DATA SEQUENCE XXXXXSSLAI QENANALARY ASICQQNGLV PIVEPEXXXX XXXXXXHCQY DATA SEQUENCE VTEKVLAAVY KALNDHHVYL EGTLLKPNMV TAXXXXXXXY TPEQVAMATV DATA SEQUENCE TALHRTVPAA VPGICFLSGG MSEEDATLNL NAINLCPLPK PWKLSFSYGR DATA SEQUENCE ALQASALAAW GGKAANKEAT QEAFMKRAMA NCQAAKGQYV HT 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.855 175.800 0.092 0.000 0.967 4 F CA 0.000 58.034 58.000 0.057 0.000 1.383 4 F CB 0.000 39.021 39.000 0.036 0.000 1.145 5 P HA 0.433 nan 4.420 nan 0.000 0.267 5 P C 0.860 178.148 177.300 -0.020 0.000 1.205 5 P CA -0.066 63.087 63.100 0.089 0.000 0.765 5 P CB 1.326 33.057 31.700 0.050 0.000 0.828 6 A N 3.231 125.975 122.820 -0.126 0.000 2.024 6 A HA -0.017 4.303 4.320 0.000 0.000 0.220 6 A C 0.714 178.236 177.584 -0.104 0.000 1.164 6 A CA 1.242 53.224 52.037 -0.093 0.000 0.643 6 A CB -0.592 18.341 19.000 -0.112 0.000 0.806 6 A HN 0.546 nan 8.150 nan 0.000 0.451 7 L N -2.392 118.738 121.223 -0.154 0.000 2.303 7 L HA 0.534 4.874 4.340 0.000 0.000 0.256 7 L C -0.054 176.731 176.870 -0.141 0.000 1.034 7 L CA -0.639 54.108 54.840 -0.155 0.000 0.832 7 L CB 2.244 44.162 42.059 -0.235 0.000 1.403 7 L HN 0.086 nan 8.230 nan 0.000 0.419 8 T N -3.402 111.073 114.554 -0.132 0.000 2.885 8 T HA 0.274 4.624 4.350 0.000 0.000 0.285 8 T C 0.595 175.218 174.700 -0.130 0.000 1.019 8 T CA -0.794 61.243 62.100 -0.105 0.000 1.010 8 T CB 1.832 70.657 68.868 -0.072 0.000 1.022 8 T HN 0.542 nan 8.240 nan 0.000 0.466 9 Q N 1.363 121.101 119.800 -0.103 0.000 2.188 9 Q HA -0.286 4.054 4.340 0.000 0.000 0.217 9 Q C 1.772 177.710 176.000 -0.103 0.000 1.018 9 Q CA 2.414 58.159 55.803 -0.097 0.000 0.910 9 Q CB -0.364 28.342 28.738 -0.053 0.000 0.979 9 Q HN 0.882 nan 8.270 nan 0.000 0.413 10 E N 0.496 120.648 120.200 -0.081 0.000 2.001 10 E HA -0.209 4.141 4.350 0.000 0.000 0.195 10 E C 2.178 178.725 176.600 -0.089 0.000 1.002 10 E CA 1.071 57.431 56.400 -0.066 0.000 0.819 10 E CB -0.152 29.520 29.700 -0.047 0.000 0.769 10 E HN 0.424 nan 8.360 nan 0.000 0.454 11 Q N 0.599 120.337 119.800 -0.103 0.000 2.224 11 Q HA -0.269 4.071 4.340 0.000 0.000 0.213 11 Q C 2.109 178.002 176.000 -0.177 0.000 0.998 11 Q CA 1.749 57.482 55.803 -0.117 0.000 0.895 11 Q CB -0.149 28.514 28.738 -0.124 0.000 0.926 11 Q HN 0.171 nan 8.270 nan 0.000 0.417 12 K N 0.586 120.804 120.400 -0.304 0.000 1.984 12 K HA -0.151 4.169 4.320 0.000 0.000 0.209 12 K C 2.076 178.585 176.600 -0.151 0.000 1.046 12 K CA 1.121 57.097 56.287 -0.519 0.000 0.934 12 K CB -0.188 31.786 32.500 -0.877 0.000 0.717 12 K HN 0.063 nan 8.250 nan 0.000 0.438 13 K N 1.611 121.958 120.400 -0.088 0.000 2.097 13 K HA -0.316 4.004 4.320 0.000 0.000 0.214 13 K C 2.112 178.721 176.600 0.015 0.000 1.052 13 K CA 2.212 58.495 56.287 -0.006 0.000 0.932 13 K CB -0.086 32.405 32.500 -0.015 0.000 0.716 13 K HN 0.204 nan 8.250 nan 0.000 0.455 14 E N 0.412 120.609 120.200 -0.005 0.000 2.031 14 E HA -0.194 4.156 4.350 0.000 0.000 0.193 14 E C 2.224 178.849 176.600 0.042 0.000 0.994 14 E CA 1.310 57.719 56.400 0.014 0.000 0.800 14 E CB -0.117 29.585 29.700 0.003 0.000 0.752 14 E HN 0.380 nan 8.360 nan 0.000 0.447 15 L N 1.040 122.292 121.223 0.048 0.000 2.012 15 L HA -0.219 4.121 4.340 0.000 0.000 0.210 15 L C 2.912 179.863 176.870 0.134 0.000 1.073 15 L CA 1.655 56.556 54.840 0.102 0.000 0.748 15 L CB -0.710 41.435 42.059 0.144 0.000 0.891 15 L HN 0.283 nan 8.230 nan 0.000 0.431 16 S N -0.862 114.952 115.700 0.189 0.000 2.368 16 S HA -0.224 4.246 4.470 0.000 0.000 0.224 16 S C 1.807 176.450 174.600 0.072 0.000 1.029 16 S CA 1.080 59.371 58.200 0.151 0.000 0.988 16 S CB -0.455 62.868 63.200 0.205 0.000 0.838 16 S HN 0.399 nan 8.310 nan 0.000 0.462 17 E N 0.922 121.160 120.200 0.063 0.000 2.130 17 E HA -0.139 4.212 4.350 0.000 0.000 0.196 17 E C 1.921 178.537 176.600 0.027 0.000 0.998 17 E CA 1.641 58.064 56.400 0.038 0.000 0.806 17 E CB -0.294 29.426 29.700 0.033 0.000 0.738 17 E HN 0.668 nan 8.360 nan 0.000 0.459 18 I N 0.062 120.653 120.570 0.034 0.000 2.277 18 I HA -0.151 4.019 4.170 0.000 0.000 0.243 18 I C 2.551 178.655 176.117 -0.022 0.000 1.094 18 I CA 0.648 61.963 61.300 0.024 0.000 1.393 18 I CB -0.343 37.693 38.000 0.061 0.000 1.078 18 I HN 0.066 nan 8.210 nan 0.000 0.417 19 A N 0.678 123.487 122.820 -0.019 0.000 1.883 19 A HA -0.279 4.041 4.320 0.000 0.000 0.217 19 A C 2.280 179.818 177.584 -0.077 0.000 1.186 19 A CA 1.867 53.864 52.037 -0.067 0.000 0.624 19 A CB -0.703 18.277 19.000 -0.034 0.000 0.822 19 A HN 0.473 nan 8.150 nan 0.000 0.444 20 Q N -0.296 119.483 119.800 -0.036 0.000 2.049 20 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 20 Q C 2.373 178.348 176.000 -0.042 0.000 0.971 20 Q CA 1.683 57.466 55.803 -0.032 0.000 0.833 20 Q CB -0.269 28.464 28.738 -0.008 0.000 0.896 20 Q HN 0.831 nan 8.270 nan 0.000 0.434 21 S N 0.230 115.911 115.700 -0.031 0.000 2.528 21 S HA -0.097 4.374 4.470 0.000 0.000 0.244 21 S C 1.677 176.245 174.600 -0.053 0.000 0.982 21 S CA 0.720 58.904 58.200 -0.027 0.000 0.953 21 S CB -0.353 62.843 63.200 -0.006 0.000 0.754 21 S HN 0.311 nan 8.310 nan 0.000 0.529 22 I N 1.009 121.518 120.570 -0.102 0.000 2.852 22 I HA 0.023 4.193 4.170 0.000 0.000 0.264 22 I C 1.729 177.746 176.117 -0.167 0.000 1.179 22 I CA 0.733 61.933 61.300 -0.165 0.000 1.480 22 I CB 0.217 38.027 38.000 -0.316 0.000 1.111 22 I HN 0.388 nan 8.210 nan 0.000 0.441 23 V N -2.954 116.881 119.914 -0.132 0.000 3.477 23 V HA 0.435 4.556 4.120 0.000 0.000 0.297 23 V C 2.244 178.303 176.094 -0.059 0.000 1.433 23 V CA 0.305 62.536 62.300 -0.116 0.000 1.052 23 V CB -0.193 31.565 31.823 -0.108 0.000 0.895 23 V HN 0.157 nan 8.190 nan 0.000 0.438 24 A N 2.638 125.431 122.820 -0.045 0.000 1.920 24 A HA -0.326 3.994 4.320 0.000 0.000 0.229 24 A C 1.135 178.714 177.584 -0.008 0.000 1.516 24 A CA 2.947 54.972 52.037 -0.020 0.000 0.714 24 A CB -1.134 17.857 19.000 -0.015 0.000 0.845 24 A HN 0.858 nan 8.150 nan 0.000 0.493 25 N N -2.263 116.435 118.700 -0.004 0.000 2.762 25 N HA 0.471 5.211 4.740 0.000 0.000 0.252 25 N C 0.346 175.870 175.510 0.022 0.000 1.269 25 N CA 0.289 53.345 53.050 0.010 0.000 0.799 25 N CB 1.204 39.699 38.487 0.012 0.000 1.173 25 N HN 0.730 nan 8.380 nan 0.000 0.516 26 G N 0.835 109.652 108.800 0.029 0.000 2.269 26 G HA2 -0.384 3.576 3.960 0.000 0.000 0.277 26 G HA3 -0.384 3.576 3.960 0.000 0.000 0.277 26 G C 0.141 175.086 174.900 0.074 0.000 1.008 26 G CA 0.533 45.669 45.100 0.060 0.000 0.774 26 G HN 0.450 nan 8.290 nan 0.000 0.511 27 K N -0.084 120.321 120.400 0.008 0.000 2.154 27 K HA 0.557 4.878 4.320 0.000 0.000 0.264 27 K C 0.985 177.449 176.600 -0.228 0.000 1.008 27 K CA 0.337 56.607 56.287 -0.028 0.000 0.937 27 K CB 0.910 33.384 32.500 -0.042 0.000 1.002 27 K HN 0.274 nan 8.250 nan 0.000 0.469 28 G N 1.295 109.810 108.800 -0.475 0.000 3.140 28 G HA2 0.606 4.566 3.960 0.000 0.000 0.271 28 G HA3 0.606 4.566 3.960 0.000 0.000 0.271 28 G C -1.067 173.359 174.900 -0.790 0.000 1.370 28 G CA -0.767 43.499 45.100 -1.391 0.000 1.014 28 G HN 0.474 nan 8.290 nan 0.000 0.541 29 I N 0.205 120.308 120.570 -0.778 0.000 2.441 29 I HA 0.364 4.534 4.170 0.000 0.000 0.295 29 I C -0.967 175.149 176.117 -0.001 0.000 0.994 29 I CA -0.691 60.462 61.300 -0.244 0.000 1.144 29 I CB 2.058 39.946 38.000 -0.187 0.000 1.314 29 I HN 0.252 nan 8.210 nan 0.000 0.445 30 L N 6.339 127.644 121.223 0.137 0.000 2.309 30 L HA 0.659 5.000 4.340 0.000 0.000 0.282 30 L C -0.006 176.981 176.870 0.194 0.000 1.036 30 L CA -0.085 54.884 54.840 0.215 0.000 0.806 30 L CB 1.511 43.716 42.059 0.244 0.000 1.220 30 L HN 0.656 nan 8.230 nan 0.000 0.429 31 A N 4.815 127.745 122.820 0.184 0.000 2.650 31 A HA 0.664 4.984 4.320 0.000 0.000 0.320 31 A C 0.387 178.038 177.584 0.111 0.000 1.466 31 A CA 0.145 52.271 52.037 0.148 0.000 1.099 31 A CB -0.297 18.790 19.000 0.145 0.000 1.136 31 A HN 1.012 nan 8.150 nan 0.000 0.532 32 A N 2.724 125.623 122.820 0.132 0.000 3.106 32 A HA 0.481 4.802 4.320 0.000 0.000 0.306 32 A C 0.276 177.964 177.584 0.173 0.000 1.192 32 A CA 0.137 52.266 52.037 0.152 0.000 0.994 32 A CB -0.421 18.796 19.000 0.360 0.000 1.107 32 A HN 0.744 nan 8.150 nan 0.000 0.585 33 D N -1.726 118.751 120.400 0.128 0.000 2.513 33 D HA 0.184 4.824 4.640 0.000 0.000 0.222 33 D C -0.233 176.060 176.300 -0.011 0.000 1.210 33 D CA -0.245 53.833 54.000 0.129 0.000 0.825 33 D CB -0.184 40.664 40.800 0.080 0.000 1.037 33 D HN 0.252 nan 8.370 nan 0.000 0.506 34 E N 1.051 121.254 120.200 0.006 0.000 2.652 34 E HA 0.061 4.411 4.350 0.000 0.000 0.255 34 E C 0.254 176.689 176.600 -0.276 0.000 0.952 34 E CA 0.101 56.454 56.400 -0.079 0.000 0.947 34 E CB 0.546 30.255 29.700 0.016 0.000 0.912 34 E HN 0.166 nan 8.360 nan 0.000 0.489 35 S N 2.193 117.642 115.700 -0.417 0.000 2.572 35 S HA -0.040 4.431 4.470 0.000 0.000 0.267 35 S C 1.470 175.890 174.600 -0.301 0.000 1.361 35 S CA -0.453 57.353 58.200 -0.656 0.000 1.009 35 S CB 0.566 63.524 63.200 -0.403 0.000 0.888 35 S HN 0.384 nan 8.310 nan 0.000 0.553 36 V N 3.907 123.728 119.914 -0.155 0.000 2.332 36 V HA -0.107 4.013 4.120 0.000 0.000 0.248 36 V C 2.539 178.657 176.094 0.039 0.000 1.055 36 V CA 2.322 64.686 62.300 0.107 0.000 1.038 36 V CB -1.743 30.201 31.823 0.202 0.000 0.651 36 V HN 0.979 nan 8.190 nan 0.000 0.450 37 G N -0.323 108.469 108.800 -0.014 0.000 2.404 37 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 37 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 37 G C 1.625 176.512 174.900 -0.021 0.000 1.189 37 G CA 1.323 46.416 45.100 -0.012 0.000 0.789 37 G HN 0.456 nan 8.290 nan 0.000 0.533 38 T N 1.476 115.998 114.554 -0.054 0.000 2.544 38 T HA -0.326 4.024 4.350 0.000 0.000 0.264 38 T C 2.270 176.962 174.700 -0.013 0.000 1.096 38 T CA 1.987 64.059 62.100 -0.046 0.000 1.181 38 T CB -0.421 68.401 68.868 -0.078 0.000 0.864 38 T HN 0.159 nan 8.240 nan 0.000 0.415 39 M N 1.568 121.171 119.600 0.004 0.000 2.128 39 M HA -0.164 4.316 4.480 0.000 0.000 0.253 39 M C 2.189 178.513 176.300 0.040 0.000 1.079 39 M CA 2.152 57.482 55.300 0.049 0.000 1.082 39 M CB -1.118 31.542 32.600 0.100 0.000 1.335 39 M HN 0.352 nan 8.290 nan 0.000 0.401 40 G N -0.407 108.413 108.800 0.034 0.000 2.421 40 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 40 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 40 G C 1.357 176.259 174.900 0.003 0.000 1.171 40 G CA 1.087 46.203 45.100 0.026 0.000 0.775 40 G HN 0.575 nan 8.290 nan 0.000 0.543 41 N N 0.823 119.520 118.700 -0.004 0.000 2.094 41 N HA -0.112 4.628 4.740 0.000 0.000 0.191 41 N C 2.296 177.794 175.510 -0.019 0.000 1.023 41 N CA 0.963 54.004 53.050 -0.014 0.000 0.857 41 N CB -0.319 38.158 38.487 -0.017 0.000 1.013 41 N HN 0.210 nan 8.380 nan 0.000 0.426 42 R N 1.290 121.781 120.500 -0.016 0.000 2.096 42 R HA -0.014 4.326 4.340 0.000 0.000 0.229 42 R C 2.498 178.768 176.300 -0.050 0.000 1.134 42 R CA 0.746 56.829 56.100 -0.028 0.000 0.917 42 R CB -1.307 28.983 30.300 -0.017 0.000 0.832 42 R HN 0.284 nan 8.270 nan 0.000 0.430 43 L N 1.507 122.705 121.223 -0.042 0.000 2.357 43 L HA -0.231 4.109 4.340 0.000 0.000 0.220 43 L C 2.641 179.475 176.870 -0.060 0.000 1.123 43 L CA 1.081 55.892 54.840 -0.048 0.000 0.782 43 L CB -0.465 41.602 42.059 0.014 0.000 0.910 43 L HN 0.207 nan 8.230 nan 0.000 0.442 44 Q N 0.753 120.528 119.800 -0.042 0.000 2.123 44 Q HA -0.144 4.196 4.340 0.000 0.000 0.199 44 Q C 2.210 178.179 176.000 -0.052 0.000 0.966 44 Q CA 1.511 57.289 55.803 -0.042 0.000 0.845 44 Q CB -0.014 28.707 28.738 -0.028 0.000 0.907 44 Q HN 0.394 nan 8.270 nan 0.000 0.439 45 R N 0.304 120.773 120.500 -0.051 0.000 2.083 45 R HA -0.085 4.255 4.340 0.000 0.000 0.237 45 R C 2.332 178.593 176.300 -0.065 0.000 1.137 45 R CA 1.807 57.877 56.100 -0.049 0.000 0.951 45 R CB -0.890 29.386 30.300 -0.041 0.000 0.851 45 R HN 0.485 nan 8.270 nan 0.000 0.434 46 I N -0.454 120.063 120.570 -0.089 0.000 3.176 46 I HA 0.040 4.210 4.170 0.000 0.000 0.275 46 I C -0.286 175.748 176.117 -0.138 0.000 1.298 46 I CA 0.432 61.658 61.300 -0.123 0.000 1.445 46 I CB -0.412 37.484 38.000 -0.172 0.000 1.075 46 I HN 0.034 nan 8.210 nan 0.000 0.482 47 K N 0.883 121.219 120.400 -0.107 0.000 3.353 47 K HA -0.063 4.258 4.320 0.000 0.000 0.272 47 K C -0.782 175.749 176.600 -0.115 0.000 1.071 47 K CA 0.111 56.341 56.287 -0.095 0.000 0.789 47 K CB -1.665 30.784 32.500 -0.085 0.000 1.325 47 K HN 0.306 nan 8.250 nan 0.000 0.464 48 V N 0.281 120.128 119.914 -0.111 0.000 3.019 48 V HA 0.365 4.486 4.120 0.000 0.000 0.317 48 V C 0.436 176.503 176.094 -0.045 0.000 1.094 48 V CA -0.940 61.295 62.300 -0.108 0.000 1.000 48 V CB 2.075 33.808 31.823 -0.149 0.000 1.060 48 V HN 0.153 nan 8.190 nan 0.000 0.443 49 E N 1.837 122.023 120.200 -0.023 0.000 2.331 49 E HA 0.210 4.560 4.350 0.000 0.000 0.272 49 E C 0.173 176.794 176.600 0.035 0.000 1.036 49 E CA -0.185 56.218 56.400 0.005 0.000 0.864 49 E CB 0.297 30.003 29.700 0.010 0.000 1.035 49 E HN 0.533 nan 8.360 nan 0.000 0.408 50 N N 2.447 121.170 118.700 0.040 0.000 3.193 50 N HA 0.008 4.748 4.740 0.000 0.000 0.312 50 N C -0.815 174.741 175.510 0.078 0.000 1.261 50 N CA 0.136 53.224 53.050 0.063 0.000 1.208 50 N CB -0.248 38.270 38.487 0.052 0.000 1.471 50 N HN 0.299 nan 8.380 nan 0.000 0.548 51 T N -0.392 114.215 114.554 0.089 0.000 2.729 51 T HA 0.032 4.382 4.350 0.000 0.000 0.298 51 T C 1.355 176.126 174.700 0.117 0.000 1.013 51 T CA -0.451 61.705 62.100 0.093 0.000 0.957 51 T CB 1.346 70.270 68.868 0.093 0.000 1.130 51 T HN 0.367 nan 8.240 nan 0.000 0.526 52 E N -0.102 120.165 120.200 0.113 0.000 2.079 52 E HA -0.077 4.273 4.350 0.000 0.000 0.191 52 E C 1.952 178.640 176.600 0.146 0.000 0.961 52 E CA 0.502 56.978 56.400 0.128 0.000 0.823 52 E CB -0.012 29.750 29.700 0.104 0.000 0.789 52 E HN 0.599 nan 8.360 nan 0.000 0.459 53 E N 1.615 121.893 120.200 0.131 0.000 2.026 53 E HA -0.256 4.094 4.350 0.000 0.000 0.206 53 E C 1.833 178.549 176.600 0.194 0.000 1.028 53 E CA 2.185 58.672 56.400 0.144 0.000 0.845 53 E CB -0.420 29.352 29.700 0.120 0.000 0.772 53 E HN 0.218 nan 8.360 nan 0.000 0.462 54 N N 0.436 119.265 118.700 0.216 0.000 2.106 54 N HA -0.276 4.464 4.740 0.000 0.000 0.200 54 N C 1.885 177.604 175.510 0.347 0.000 1.014 54 N CA 2.047 55.295 53.050 0.331 0.000 0.891 54 N CB -0.482 38.171 38.487 0.275 0.000 1.069 54 N HN 0.252 nan 8.380 nan 0.000 0.490 55 R N 0.792 121.451 120.500 0.264 0.000 2.113 55 R HA -0.122 4.218 4.340 0.000 0.000 0.231 55 R C 2.374 178.797 176.300 0.205 0.000 1.129 55 R CA 1.279 57.526 56.100 0.245 0.000 0.915 55 R CB -0.589 29.844 30.300 0.222 0.000 0.837 55 R HN 0.319 nan 8.270 nan 0.000 0.430 56 R N 0.916 121.545 120.500 0.215 0.000 2.134 56 R HA -0.310 4.030 4.340 0.000 0.000 0.248 56 R C 2.393 178.828 176.300 0.225 0.000 1.143 56 R CA 2.380 58.639 56.100 0.265 0.000 0.957 56 R CB -0.207 30.248 30.300 0.258 0.000 0.867 56 R HN 0.218 nan 8.270 nan 0.000 0.441 57 Q N -0.143 119.748 119.800 0.151 0.000 1.942 57 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 57 Q C 1.797 177.672 176.000 -0.208 0.000 0.987 57 Q CA 2.197 58.032 55.803 0.054 0.000 0.844 57 Q CB -0.726 28.093 28.738 0.136 0.000 0.911 57 Q HN 0.354 nan 8.270 nan 0.000 0.423 58 F N 1.107 120.639 119.950 -0.697 0.000 2.050 58 F HA -0.377 4.150 4.527 0.000 0.000 0.294 58 F C 2.081 177.497 175.800 -0.640 0.000 1.113 58 F CA 2.587 59.916 58.000 -1.119 0.000 1.225 58 F CB -0.725 37.668 39.000 -1.011 0.000 0.953 58 F HN 0.097 nan 8.300 nan 0.000 0.501 59 R N 0.029 120.179 120.500 -0.583 0.000 2.094 59 R HA -0.249 4.092 4.340 0.000 0.000 0.239 59 R C 2.350 178.288 176.300 -0.603 0.000 1.137 59 R CA 1.930 57.573 56.100 -0.763 0.000 0.943 59 R CB -0.837 29.299 30.300 -0.274 0.000 0.850 59 R HN 0.588 nan 8.270 nan 0.000 0.433 60 E N 0.864 120.971 120.200 -0.155 0.000 2.147 60 E HA -0.259 4.091 4.350 0.000 0.000 0.199 60 E C 1.876 178.422 176.600 -0.090 0.000 1.005 60 E CA 1.531 58.028 56.400 0.163 0.000 0.810 60 E CB -0.123 29.777 29.700 0.334 0.000 0.736 60 E HN 0.367 nan 8.360 nan 0.000 0.460 61 I N 0.690 121.080 120.570 -0.301 0.000 2.142 61 I HA -0.321 3.850 4.170 0.000 0.000 0.240 61 I C 2.484 178.326 176.117 -0.460 0.000 1.078 61 I CA 1.003 62.100 61.300 -0.339 0.000 1.343 61 I CB -0.262 37.470 38.000 -0.446 0.000 1.046 61 I HN 0.241 nan 8.210 nan 0.000 0.405 62 L N -0.258 120.462 121.223 -0.838 0.000 1.948 62 L HA -0.216 4.124 4.340 0.000 0.000 0.212 62 L C 2.596 179.023 176.870 -0.739 0.000 1.074 62 L CA 1.578 55.750 54.840 -1.112 0.000 0.753 62 L CB -0.925 40.124 42.059 -1.684 0.000 0.888 62 L HN 0.117 nan 8.230 nan 0.000 0.432 63 F N 0.682 120.343 119.950 -0.482 0.000 2.287 63 F HA -0.196 4.331 4.527 0.000 0.000 0.301 63 F C 2.479 178.207 175.800 -0.120 0.000 1.069 63 F CA 1.222 59.048 58.000 -0.291 0.000 1.372 63 F CB -0.987 37.774 39.000 -0.398 0.000 1.056 63 F HN 0.191 nan 8.300 nan 0.000 0.523 64 S N -1.183 114.532 115.700 0.025 0.000 2.573 64 S HA 0.300 4.770 4.470 0.000 0.000 0.244 64 S C 0.188 174.806 174.600 0.030 0.000 0.984 64 S CA -0.483 57.753 58.200 0.060 0.000 1.001 64 S CB -0.682 62.560 63.200 0.070 0.000 0.788 64 S HN 0.010 nan 8.310 nan 0.000 0.456 65 V N 1.942 121.871 119.914 0.026 0.000 3.003 65 V HA 0.193 4.313 4.120 0.000 0.000 0.305 65 V C 0.145 176.292 176.094 0.088 0.000 1.078 65 V CA -0.483 61.859 62.300 0.070 0.000 1.083 65 V CB 0.771 32.696 31.823 0.170 0.000 1.039 65 V HN 0.488 nan 8.190 nan 0.000 0.481 66 D N 3.204 123.651 120.400 0.078 0.000 3.988 66 D HA -0.151 4.489 4.640 0.000 0.000 0.201 66 D C 1.416 177.756 176.300 0.066 0.000 1.147 66 D CA 1.232 55.270 54.000 0.063 0.000 0.749 66 D CB 0.627 41.460 40.800 0.056 0.000 1.190 66 D HN 0.845 nan 8.370 nan 0.000 0.621 67 S N 2.137 117.871 115.700 0.057 0.000 2.547 67 S HA -0.206 4.265 4.470 0.000 0.000 0.255 67 S C 1.497 176.127 174.600 0.050 0.000 0.977 67 S CA 1.353 59.587 58.200 0.056 0.000 0.960 67 S CB -0.136 63.091 63.200 0.045 0.000 0.746 67 S HN 0.453 nan 8.310 nan 0.000 0.532 68 S N -0.496 115.232 115.700 0.047 0.000 2.577 68 S HA 0.234 4.705 4.470 0.000 0.000 0.219 68 S C 1.178 175.800 174.600 0.036 0.000 0.962 68 S CA -0.132 58.090 58.200 0.036 0.000 0.921 68 S CB -0.207 63.010 63.200 0.028 0.000 0.789 68 S HN 0.494 nan 8.310 nan 0.000 0.497 69 I N 3.393 123.997 120.570 0.055 0.000 2.761 69 I HA 0.025 4.195 4.170 0.000 0.000 0.261 69 I C 1.385 177.539 176.117 0.062 0.000 1.198 69 I CA 0.608 61.943 61.300 0.058 0.000 1.482 69 I CB -0.259 37.818 38.000 0.127 0.000 1.100 69 I HN 0.450 nan 8.210 nan 0.000 0.445 70 N N 0.971 119.708 118.700 0.062 0.000 2.542 70 N HA -0.095 4.645 4.740 0.000 0.000 0.234 70 N C 0.707 176.241 175.510 0.041 0.000 1.257 70 N CA 0.499 53.583 53.050 0.056 0.000 0.883 70 N CB -0.113 38.407 38.487 0.054 0.000 1.197 70 N HN 0.582 nan 8.380 nan 0.000 0.488 71 Q N -1.373 118.449 119.800 0.037 0.000 2.081 71 Q HA 0.255 4.595 4.340 0.000 0.000 0.220 71 Q C 0.108 176.130 176.000 0.036 0.000 0.775 71 Q CA -0.082 55.739 55.803 0.030 0.000 0.983 71 Q CB 0.742 29.494 28.738 0.024 0.000 1.188 71 Q HN 0.287 nan 8.270 nan 0.000 0.458 72 S N -0.283 115.444 115.700 0.044 0.000 2.649 72 S HA 0.308 4.779 4.470 0.000 0.000 0.246 72 S C -0.095 174.574 174.600 0.116 0.000 1.057 72 S CA -0.089 58.157 58.200 0.077 0.000 1.051 72 S CB 1.174 64.392 63.200 0.030 0.000 1.018 72 S HN 0.095 nan 8.310 nan 0.000 0.569 73 I N 1.041 121.654 120.570 0.071 0.000 2.499 73 I HA 0.402 4.572 4.170 0.000 0.000 0.288 73 I C 1.050 177.183 176.117 0.026 0.000 1.048 73 I CA -0.186 61.148 61.300 0.058 0.000 1.062 73 I CB 1.327 39.398 38.000 0.120 0.000 1.238 73 I HN 0.168 nan 8.210 nan 0.000 0.426 74 G N 4.077 112.860 108.800 -0.028 0.000 2.673 74 G HA2 0.407 4.367 3.960 0.000 0.000 0.208 74 G HA3 0.407 4.367 3.960 0.000 0.000 0.208 74 G C 0.498 175.406 174.900 0.012 0.000 1.128 74 G CA 0.286 45.370 45.100 -0.027 0.000 0.805 74 G HN 0.738 nan 8.290 nan 0.000 0.526 75 G N -0.976 107.838 108.800 0.022 0.000 2.718 75 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 75 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 75 G C -1.994 173.045 174.900 0.231 0.000 1.421 75 G CA -0.382 44.821 45.100 0.173 0.000 0.902 75 G HN 0.362 nan 8.290 nan 0.000 0.501 76 V N 2.193 122.279 119.914 0.288 0.000 2.483 76 V HA 0.422 4.542 4.120 0.000 0.000 0.297 76 V C 0.146 176.345 176.094 0.175 0.000 1.027 76 V CA -0.629 61.818 62.300 0.245 0.000 0.855 76 V CB 1.330 33.305 31.823 0.254 0.000 0.995 76 V HN 0.687 nan 8.190 nan 0.000 0.424 77 I N 5.121 125.803 120.570 0.187 0.000 2.581 77 I HA 0.383 4.553 4.170 0.000 0.000 0.288 77 I C -0.291 175.843 176.117 0.028 0.000 1.047 77 I CA -0.075 61.243 61.300 0.030 0.000 1.374 77 I CB 1.084 39.153 38.000 0.114 0.000 1.423 77 I HN 0.387 nan 8.210 nan 0.000 0.549 78 L N 4.661 125.856 121.223 -0.047 0.000 2.333 78 L HA 0.466 4.807 4.340 0.000 0.000 0.263 78 L C -0.793 176.146 176.870 0.115 0.000 1.014 78 L CA -0.788 54.058 54.840 0.010 0.000 0.820 78 L CB 2.389 44.380 42.059 -0.115 0.000 1.352 78 L HN 0.354 nan 8.230 nan 0.000 0.421 79 F N 1.199 121.146 119.950 -0.004 0.000 2.385 79 F HA 0.245 4.772 4.527 0.000 0.000 0.336 79 F C 1.554 177.400 175.800 0.077 0.000 1.100 79 F CA -0.247 57.779 58.000 0.044 0.000 1.116 79 F CB 0.503 39.547 39.000 0.073 0.000 1.166 79 F HN 0.526 nan 8.300 nan 0.000 0.511 80 H N 3.902 122.836 119.070 -0.226 0.000 2.266 80 H HA -0.281 4.275 4.556 0.000 0.000 0.286 80 H C 1.879 177.080 175.328 -0.211 0.000 1.102 80 H CA 2.833 58.756 56.048 -0.209 0.000 1.182 80 H CB -0.209 29.451 29.762 -0.169 0.000 1.345 80 H HN 0.872 nan 8.280 nan 0.000 0.485 81 E N -0.375 119.473 120.200 -0.586 0.000 2.065 81 E HA -0.199 4.151 4.350 0.000 0.000 0.201 81 E C 2.128 178.673 176.600 -0.092 0.000 1.016 81 E CA 2.324 58.575 56.400 -0.249 0.000 0.818 81 E CB -0.250 29.293 29.700 -0.263 0.000 0.749 81 E HN 0.507 nan 8.360 nan 0.000 0.453 82 T N 1.670 116.171 114.554 -0.088 0.000 2.684 82 T HA -0.192 4.158 4.350 0.000 0.000 0.267 82 T C 1.826 176.492 174.700 -0.056 0.000 1.036 82 T CA 1.362 63.479 62.100 0.028 0.000 1.148 82 T CB -0.432 68.469 68.868 0.054 0.000 0.863 82 T HN 0.196 nan 8.240 nan 0.000 0.436 83 L N 0.117 121.209 121.223 -0.217 0.000 2.556 83 L HA -0.116 4.225 4.340 0.000 0.000 0.230 83 L C 0.684 177.078 176.870 -0.793 0.000 1.163 83 L CA 1.498 56.058 54.840 -0.467 0.000 0.819 83 L CB -0.347 41.386 42.059 -0.544 0.000 0.939 83 L HN 0.349 nan 8.230 nan 0.000 0.452 84 Y N -2.245 117.980 120.300 -0.125 0.000 2.675 84 Y HA 0.308 4.859 4.550 0.000 0.000 0.248 84 Y C 0.838 176.682 175.900 -0.093 0.000 1.161 84 Y CA -0.785 57.244 58.100 -0.118 0.000 1.203 84 Y CB 0.120 38.487 38.460 -0.155 0.000 1.262 84 Y HN 0.132 nan 8.280 nan 0.000 0.544 85 Q N 0.939 120.746 119.800 0.012 0.000 2.249 85 Q HA 0.420 4.760 4.340 0.000 0.000 0.226 85 Q C -0.537 175.217 176.000 -0.410 0.000 0.983 85 Q CA -0.509 55.262 55.803 -0.053 0.000 0.930 85 Q CB 1.551 30.398 28.738 0.181 0.000 1.193 85 Q HN 0.134 nan 8.270 nan 0.000 0.508 86 K N 1.596 121.691 120.400 -0.508 0.000 2.371 86 K HA 0.182 4.502 4.320 0.000 0.000 0.251 86 K C -0.941 175.222 176.600 -0.728 0.000 0.934 86 K CA -0.787 55.124 56.287 -0.627 0.000 0.798 86 K CB 1.422 33.746 32.500 -0.293 0.000 1.204 86 K HN 0.642 nan 8.250 nan 0.000 0.427 87 D N 0.570 120.510 120.400 -0.765 0.000 2.363 87 D HA -0.029 4.611 4.640 0.000 0.000 0.240 87 D C 0.195 176.400 176.300 -0.159 0.000 1.236 87 D CA -0.183 53.602 54.000 -0.358 0.000 0.927 87 D CB 0.715 41.446 40.800 -0.116 0.000 1.150 87 D HN 0.298 nan 8.370 nan 0.000 0.458 88 S N -0.345 115.328 115.700 -0.045 0.000 2.626 88 S HA -0.117 4.353 4.470 0.000 0.000 0.245 88 S C 0.742 175.326 174.600 -0.027 0.000 0.973 88 S CA 0.546 58.735 58.200 -0.018 0.000 0.959 88 S CB -0.287 62.926 63.200 0.022 0.000 0.762 88 S HN 0.418 nan 8.310 nan 0.000 0.539 89 Q N -0.711 119.059 119.800 -0.051 0.000 2.135 89 Q HA 0.292 4.632 4.340 0.000 0.000 0.231 89 Q C 1.319 177.282 176.000 -0.062 0.000 0.817 89 Q CA 0.374 56.153 55.803 -0.041 0.000 1.073 89 Q CB 0.533 29.255 28.738 -0.027 0.000 1.176 89 Q HN 0.504 nan 8.270 nan 0.000 0.478 90 G N 1.901 110.648 108.800 -0.088 0.000 2.270 90 G HA2 -0.382 3.578 3.960 0.000 0.000 0.268 90 G HA3 -0.382 3.578 3.960 0.000 0.000 0.268 90 G C 0.505 175.331 174.900 -0.123 0.000 0.982 90 G CA 1.232 46.273 45.100 -0.098 0.000 0.628 90 G HN 0.352 nan 8.290 nan 0.000 0.544 91 K N 0.178 120.503 120.400 -0.126 0.000 2.276 91 K HA 0.533 4.853 4.320 0.000 0.000 0.259 91 K C 0.416 176.889 176.600 -0.212 0.000 1.001 91 K CA -0.578 55.633 56.287 -0.126 0.000 0.927 91 K CB 0.147 32.598 32.500 -0.082 0.000 0.969 91 K HN 0.164 nan 8.250 nan 0.000 0.490 92 L N 5.396 126.517 121.223 -0.169 0.000 2.257 92 L HA 0.164 4.505 4.340 0.000 0.000 0.290 92 L C 0.644 177.430 176.870 -0.140 0.000 1.044 92 L CA -0.667 54.047 54.840 -0.211 0.000 0.810 92 L CB 0.495 42.465 42.059 -0.148 0.000 1.193 92 L HN 0.796 nan 8.230 nan 0.000 0.425 93 F N 1.861 121.697 119.950 -0.190 0.000 2.111 93 F HA -0.307 4.220 4.527 0.000 0.000 0.300 93 F C 2.525 178.147 175.800 -0.297 0.000 1.088 93 F CA 1.480 59.305 58.000 -0.291 0.000 1.243 93 F CB -0.684 38.022 39.000 -0.489 0.000 0.996 93 F HN 0.525 nan 8.300 nan 0.000 0.483 94 R N 0.459 120.901 120.500 -0.096 0.000 2.133 94 R HA -0.202 4.139 4.340 0.000 0.000 0.247 94 R C 1.972 178.216 176.300 -0.094 0.000 1.151 94 R CA 1.988 57.997 56.100 -0.151 0.000 0.971 94 R CB -0.287 29.895 30.300 -0.197 0.000 0.866 94 R HN 0.250 nan 8.270 nan 0.000 0.447 95 N N -0.423 118.236 118.700 -0.067 0.000 2.387 95 N HA 0.007 4.748 4.740 0.000 0.000 0.176 95 N C 1.796 177.298 175.510 -0.012 0.000 1.022 95 N CA 0.928 53.955 53.050 -0.039 0.000 0.883 95 N CB 0.017 38.481 38.487 -0.038 0.000 1.019 95 N HN 0.211 nan 8.380 nan 0.000 0.435 96 I N 1.445 122.017 120.570 0.004 0.000 2.185 96 I HA -0.282 3.888 4.170 0.000 0.000 0.246 96 I C 1.880 178.025 176.117 0.046 0.000 1.088 96 I CA 1.249 62.576 61.300 0.045 0.000 1.347 96 I CB -0.108 37.962 38.000 0.117 0.000 1.041 96 I HN 0.075 nan 8.210 nan 0.000 0.415 97 L N -0.069 121.164 121.223 0.017 0.000 2.179 97 L HA -0.144 4.196 4.340 0.000 0.000 0.208 97 L C 2.428 179.312 176.870 0.024 0.000 1.096 97 L CA 0.914 55.769 54.840 0.024 0.000 0.779 97 L CB -0.415 41.622 42.059 -0.036 0.000 0.922 97 L HN 0.144 nan 8.230 nan 0.000 0.443 98 K N 0.166 120.568 120.400 0.003 0.000 2.366 98 K HA -0.101 4.220 4.320 0.000 0.000 0.198 98 K C 1.760 178.370 176.600 0.017 0.000 1.044 98 K CA 0.785 57.077 56.287 0.009 0.000 0.973 98 K CB 0.287 32.783 32.500 -0.007 0.000 0.767 98 K HN 0.327 nan 8.250 nan 0.000 0.475 99 E N 0.060 120.271 120.200 0.019 0.000 2.102 99 E HA -0.072 4.278 4.350 0.000 0.000 0.190 99 E C 0.771 177.389 176.600 0.031 0.000 0.971 99 E CA 0.497 56.910 56.400 0.021 0.000 0.821 99 E CB 0.265 29.976 29.700 0.018 0.000 0.777 99 E HN 0.019 nan 8.360 nan 0.000 0.460 100 K N 1.033 121.458 120.400 0.042 0.000 3.025 100 K HA 0.034 4.354 4.320 0.000 0.000 0.260 100 K C -0.114 176.517 176.600 0.052 0.000 1.023 100 K CA 0.246 56.564 56.287 0.051 0.000 1.194 100 K CB -0.607 31.934 32.500 0.069 0.000 1.094 100 K HN 0.194 nan 8.250 nan 0.000 0.460 101 G N 1.915 110.740 108.800 0.042 0.000 2.247 101 G HA2 -0.241 3.720 3.960 0.000 0.000 0.265 101 G HA3 -0.241 3.720 3.960 0.000 0.000 0.265 101 G C -0.331 174.600 174.900 0.050 0.000 0.861 101 G CA 0.462 45.586 45.100 0.040 0.000 1.289 101 G HN 0.490 nan 8.290 nan 0.000 0.403 102 I N 0.594 121.198 120.570 0.057 0.000 2.651 102 I HA 0.121 4.291 4.170 0.000 0.000 0.287 102 I C 0.361 176.529 176.117 0.085 0.000 1.244 102 I CA -1.140 60.205 61.300 0.075 0.000 1.061 102 I CB 2.049 40.107 38.000 0.096 0.000 1.286 102 I HN 0.041 nan 8.210 nan 0.000 0.434 103 V N 6.302 126.282 119.914 0.111 0.000 2.655 103 V HA 0.114 4.234 4.120 0.000 0.000 0.300 103 V C 0.280 176.500 176.094 0.210 0.000 1.044 103 V CA -0.405 61.992 62.300 0.161 0.000 1.095 103 V CB 1.134 33.086 31.823 0.215 0.000 0.952 103 V HN 0.420 nan 8.190 nan 0.000 0.485 104 V N 3.145 123.115 119.914 0.093 0.000 2.439 104 V HA 0.783 4.903 4.120 0.000 0.000 0.282 104 V C 0.686 176.580 176.094 -0.333 0.000 1.039 104 V CA -0.256 62.012 62.300 -0.053 0.000 0.913 104 V CB 1.037 32.792 31.823 -0.113 0.000 0.983 104 V HN 0.974 nan 8.190 nan 0.000 0.460 105 G N 3.091 111.526 108.800 -0.609 0.000 2.420 105 G HA2 0.695 4.655 3.960 0.000 0.000 0.331 105 G HA3 0.695 4.655 3.960 0.000 0.000 0.331 105 G C -1.409 173.122 174.900 -0.616 0.000 1.168 105 G CA -0.600 43.725 45.100 -1.290 0.000 0.936 105 G HN 0.638 nan 8.290 nan 0.000 0.479 106 I N 0.246 120.486 120.570 -0.550 0.000 2.433 106 I HA 0.457 4.627 4.170 0.000 0.000 0.292 106 I C 0.054 176.007 176.117 -0.275 0.000 1.001 106 I CA -1.604 59.452 61.300 -0.407 0.000 1.119 106 I CB 1.809 39.414 38.000 -0.658 0.000 1.289 106 I HN 0.413 nan 8.210 nan 0.000 0.438 107 K N 7.332 127.655 120.400 -0.128 0.000 2.316 107 K HA 0.285 4.605 4.320 0.000 0.000 0.289 107 K C -0.123 176.476 176.600 -0.002 0.000 1.070 107 K CA -0.171 56.103 56.287 -0.022 0.000 0.928 107 K CB 0.466 33.005 32.500 0.065 0.000 1.039 107 K HN 0.810 nan 8.250 nan 0.000 0.480 108 L N 2.588 123.825 121.223 0.023 0.000 2.592 108 L HA 0.048 4.388 4.340 0.000 0.000 0.227 108 L C 0.368 177.343 176.870 0.175 0.000 1.127 108 L CA -0.322 54.594 54.840 0.126 0.000 0.884 108 L CB -0.300 41.881 42.059 0.203 0.000 1.065 108 L HN 0.736 nan 8.230 nan 0.000 0.457 127 L N 1.347 122.728 121.223 0.263 0.000 2.103 127 L HA 0.011 4.352 4.340 0.000 0.000 0.215 127 L C 1.019 177.879 176.870 -0.017 0.000 1.080 127 L CA 0.780 55.558 54.840 -0.102 0.000 0.764 127 L CB -1.016 40.992 42.059 -0.085 0.000 0.890 127 L HN 0.107 nan 8.230 nan 0.000 0.435 128 D N 0.579 121.011 120.400 0.053 0.000 2.703 128 D HA 0.216 4.856 4.640 0.000 0.000 0.225 128 D C 1.311 177.636 176.300 0.041 0.000 1.119 128 D CA 1.333 55.360 54.000 0.044 0.000 0.845 128 D CB 0.151 40.985 40.800 0.056 0.000 1.182 128 D HN 0.386 nan 8.370 nan 0.000 0.493 129 G N 2.473 111.289 108.800 0.027 0.000 2.318 129 G HA2 -0.272 3.689 3.960 0.000 0.000 0.272 129 G HA3 -0.272 3.689 3.960 0.000 0.000 0.272 129 G C 0.895 175.821 174.900 0.043 0.000 0.845 129 G CA 0.390 45.506 45.100 0.027 0.000 1.153 129 G HN 0.465 nan 8.290 nan 0.000 0.460 130 L N 0.784 122.031 121.223 0.041 0.000 2.127 130 L HA 0.130 4.471 4.340 0.000 0.000 0.203 130 L C 2.816 179.732 176.870 0.076 0.000 1.080 130 L CA 2.266 57.148 54.840 0.070 0.000 0.768 130 L CB -0.585 41.498 42.059 0.039 0.000 0.924 130 L HN 0.487 nan 8.230 nan 0.000 0.444 131 S N -0.033 115.694 115.700 0.045 0.000 2.460 131 S HA -0.407 4.063 4.470 0.000 0.000 0.241 131 S C 2.031 176.663 174.600 0.053 0.000 1.051 131 S CA 2.184 60.410 58.200 0.043 0.000 1.223 131 S CB -0.674 62.539 63.200 0.022 0.000 1.160 131 S HN 0.599 nan 8.310 nan 0.000 0.424 132 E N 1.045 121.266 120.200 0.035 0.000 2.113 132 E HA -0.275 4.075 4.350 0.000 0.000 0.210 132 E C 2.266 178.884 176.600 0.030 0.000 1.040 132 E CA 2.244 58.658 56.400 0.023 0.000 0.847 132 E CB -0.610 29.096 29.700 0.010 0.000 0.755 132 E HN 0.586 nan 8.360 nan 0.000 0.459 133 R N -0.677 119.855 120.500 0.055 0.000 2.117 133 R HA -0.184 4.156 4.340 0.000 0.000 0.243 133 R C 2.310 178.713 176.300 0.172 0.000 1.143 133 R CA 1.777 57.925 56.100 0.080 0.000 0.968 133 R CB -0.635 29.761 30.300 0.160 0.000 0.863 133 R HN 0.392 nan 8.270 nan 0.000 0.444 134 C N -0.452 118.982 119.300 0.224 0.000 2.610 134 C HA 0.050 4.511 4.460 0.000 0.000 0.285 134 C C 2.799 177.902 174.990 0.187 0.000 1.267 134 C CA 0.786 59.982 59.018 0.297 0.000 1.716 134 C CB -1.018 26.834 27.740 0.187 0.000 2.117 134 C HN 0.704 nan 8.230 nan 0.000 0.481 135 A N 0.195 123.075 122.820 0.099 0.000 2.082 135 A HA -0.363 3.958 4.320 0.000 0.000 0.224 135 A C 1.923 179.530 177.584 0.038 0.000 1.179 135 A CA 2.759 54.831 52.037 0.057 0.000 0.670 135 A CB -0.751 18.268 19.000 0.031 0.000 0.817 135 A HN 0.767 nan 8.150 nan 0.000 0.475 136 Q N -1.178 118.623 119.800 0.003 0.000 1.941 136 Q HA -0.151 4.190 4.340 0.000 0.000 0.201 136 Q C 1.798 177.783 176.000 -0.025 0.000 0.982 136 Q CA 2.244 58.001 55.803 -0.077 0.000 0.839 136 Q CB -0.739 27.856 28.738 -0.239 0.000 0.904 136 Q HN 0.622 nan 8.270 nan 0.000 0.427 137 Y N 0.972 121.318 120.300 0.078 0.000 2.096 137 Y HA -0.298 4.252 4.550 0.000 0.000 0.278 137 Y C 2.336 178.246 175.900 0.016 0.000 1.192 137 Y CA 1.900 60.033 58.100 0.055 0.000 1.143 137 Y CB -0.801 37.689 38.460 0.050 0.000 0.963 137 Y HN 0.213 nan 8.280 nan 0.000 0.505 138 K N 1.134 121.646 120.400 0.185 0.000 2.059 138 K HA -0.241 4.079 4.320 0.000 0.000 0.212 138 K C 1.805 178.444 176.600 0.065 0.000 1.050 138 K CA 2.062 58.409 56.287 0.101 0.000 0.927 138 K CB -0.367 32.181 32.500 0.080 0.000 0.714 138 K HN 0.247 nan 8.250 nan 0.000 0.447 139 K N -0.455 119.977 120.400 0.053 0.000 2.525 139 K HA -0.040 4.281 4.320 0.000 0.000 0.192 139 K C 0.179 176.797 176.600 0.029 0.000 1.029 139 K CA 0.810 57.116 56.287 0.031 0.000 1.029 139 K CB 0.154 32.666 32.500 0.019 0.000 0.814 139 K HN 0.144 nan 8.250 nan 0.000 0.503 140 D N -1.278 119.148 120.400 0.043 0.000 2.407 140 D HA 0.151 4.791 4.640 0.000 0.000 0.208 140 D C 0.668 176.960 176.300 -0.014 0.000 1.083 140 D CA 0.756 54.773 54.000 0.029 0.000 0.844 140 D CB 1.289 42.132 40.800 0.072 0.000 0.967 140 D HN 0.336 nan 8.370 nan 0.000 0.506 141 G N -0.371 108.429 108.800 -0.001 0.000 2.273 141 G HA2 -0.166 3.794 3.960 0.000 0.000 0.162 141 G HA3 -0.166 3.794 3.960 0.000 0.000 0.162 141 G C 0.049 174.932 174.900 -0.029 0.000 1.006 141 G CA -0.016 45.069 45.100 -0.025 0.000 0.704 141 G HN 0.162 nan 8.290 nan 0.000 0.487 142 V N 0.858 120.768 119.914 -0.007 0.000 2.617 142 V HA 0.668 4.788 4.120 0.000 0.000 0.298 142 V C 0.314 176.409 176.094 0.001 0.000 1.048 142 V CA -0.174 62.098 62.300 -0.046 0.000 0.964 142 V CB 1.812 33.603 31.823 -0.053 0.000 1.004 142 V HN 0.131 nan 8.190 nan 0.000 0.466 143 D N 1.266 121.666 120.400 0.000 0.000 2.490 143 D HA 0.201 4.841 4.640 0.000 0.000 0.246 143 D C -0.312 176.093 176.300 0.175 0.000 1.196 143 D CA 0.451 54.504 54.000 0.089 0.000 0.812 143 D CB 1.231 42.101 40.800 0.117 0.000 1.191 143 D HN 0.528 nan 8.370 nan 0.000 0.531 144 F N -0.320 119.643 119.950 0.022 0.000 2.631 144 F HA 0.751 5.278 4.527 0.000 0.000 0.308 144 F C -0.392 175.430 175.800 0.036 0.000 1.097 144 F CA -0.964 57.053 58.000 0.027 0.000 0.952 144 F CB 1.479 40.490 39.000 0.018 0.000 1.307 144 F HN -0.179 nan 8.300 nan 0.000 0.450 145 G N 1.582 110.499 108.800 0.195 0.000 3.015 145 G HA2 0.608 4.569 3.960 0.000 0.000 0.281 145 G HA3 0.608 4.569 3.960 0.000 0.000 0.281 145 G C -2.251 172.836 174.900 0.311 0.000 1.386 145 G CA -1.143 44.013 45.100 0.093 0.000 0.959 145 G HN 0.905 nan 8.290 nan 0.000 0.522 146 K N -1.272 119.254 120.400 0.211 0.000 2.378 146 K HA 0.617 4.937 4.320 0.000 0.000 0.244 146 K C -1.923 174.680 176.600 0.005 0.000 1.039 146 K CA -0.962 55.446 56.287 0.202 0.000 0.863 146 K CB 2.789 35.351 32.500 0.104 0.000 1.326 146 K HN 0.641 nan 8.250 nan 0.000 0.460 147 W N 2.387 123.469 121.300 -0.363 0.000 3.710 147 W HA 0.186 4.846 4.660 0.000 0.000 0.288 147 W C -2.173 174.137 176.519 -0.348 0.000 1.151 147 W CA -0.407 56.572 57.345 -0.610 0.000 1.121 147 W CB 0.630 29.122 29.460 -1.613 0.000 1.288 147 W HN 0.815 nan 8.180 nan 0.000 0.569 160 S N 0.947 116.645 115.700 -0.004 0.000 2.429 160 S HA -0.246 4.224 4.470 0.000 0.000 0.251 160 S C 1.778 176.382 174.600 0.006 0.000 1.104 160 S CA 2.196 60.398 58.200 0.003 0.000 1.130 160 S CB -0.799 62.408 63.200 0.012 0.000 1.000 160 S HN 0.890 nan 8.310 nan 0.000 0.449 161 L N 1.968 123.195 121.223 0.007 0.000 1.943 161 L HA -0.104 4.236 4.340 0.000 0.000 0.215 161 L C 2.460 179.336 176.870 0.010 0.000 1.074 161 L CA 2.302 57.148 54.840 0.010 0.000 0.759 161 L CB -1.536 40.528 42.059 0.009 0.000 0.888 161 L HN 0.258 nan 8.230 nan 0.000 0.433 162 A N 0.050 122.873 122.820 0.006 0.000 1.882 162 A HA -0.337 3.983 4.320 0.000 0.000 0.220 162 A C 2.275 179.864 177.584 0.007 0.000 1.253 162 A CA 3.030 55.070 52.037 0.006 0.000 0.664 162 A CB -1.398 17.601 19.000 -0.002 0.000 0.838 162 A HN 0.609 nan 8.150 nan 0.000 0.460 163 I N -0.583 119.986 120.570 -0.001 0.000 2.113 163 I HA -0.435 3.736 4.170 0.000 0.000 0.242 163 I C 2.855 178.976 176.117 0.007 0.000 1.057 163 I CA 2.275 63.573 61.300 -0.002 0.000 1.314 163 I CB -0.704 37.291 38.000 -0.010 0.000 1.022 163 I HN 0.499 nan 8.210 nan 0.000 0.408 164 Q N 0.073 119.880 119.800 0.012 0.000 2.135 164 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 164 Q C 2.221 178.238 176.000 0.028 0.000 0.981 164 Q CA 1.259 57.075 55.803 0.021 0.000 0.856 164 Q CB -0.122 28.630 28.738 0.023 0.000 0.902 164 Q HN 0.497 nan 8.270 nan 0.000 0.425 165 E N 0.644 120.861 120.200 0.028 0.000 2.028 165 E HA -0.103 4.248 4.350 0.000 0.000 0.190 165 E C 1.750 178.377 176.600 0.044 0.000 0.984 165 E CA 0.768 57.190 56.400 0.038 0.000 0.800 165 E CB -0.311 29.410 29.700 0.036 0.000 0.758 165 E HN 0.379 nan 8.360 nan 0.000 0.448 166 N N 1.206 119.931 118.700 0.042 0.000 2.166 166 N HA -0.124 4.616 4.740 0.000 0.000 0.186 166 N C 1.796 177.327 175.510 0.034 0.000 1.019 166 N CA 1.215 54.300 53.050 0.057 0.000 0.856 166 N CB -0.294 38.219 38.487 0.044 0.000 0.993 166 N HN 0.105 nan 8.380 nan 0.000 0.426 167 A N 2.158 124.982 122.820 0.007 0.000 1.842 167 A HA -0.187 4.133 4.320 0.000 0.000 0.217 167 A C 1.937 179.485 177.584 -0.060 0.000 1.206 167 A CA 1.797 53.817 52.037 -0.030 0.000 0.630 167 A CB -1.143 17.847 19.000 -0.016 0.000 0.839 167 A HN 0.450 nan 8.150 nan 0.000 0.447 168 N N 0.010 118.704 118.700 -0.011 0.000 2.443 168 N HA -0.041 4.700 4.740 0.000 0.000 0.184 168 N C 1.782 177.268 175.510 -0.040 0.000 1.037 168 N CA 0.639 53.695 53.050 0.010 0.000 0.896 168 N CB -0.188 38.375 38.487 0.127 0.000 0.959 168 N HN 0.568 nan 8.380 nan 0.000 0.442 169 A N 1.406 124.219 122.820 -0.011 0.000 1.840 169 A HA -0.027 4.293 4.320 0.000 0.000 0.214 169 A C 2.103 179.646 177.584 -0.069 0.000 1.198 169 A CA 0.759 52.797 52.037 0.002 0.000 0.608 169 A CB -0.743 18.321 19.000 0.106 0.000 0.839 169 A HN 0.117 nan 8.150 nan 0.000 0.443 170 L N -0.264 120.952 121.223 -0.012 0.000 2.261 170 L HA -0.203 4.137 4.340 0.000 0.000 0.216 170 L C 2.858 179.626 176.870 -0.170 0.000 1.114 170 L CA 1.125 55.976 54.840 0.018 0.000 0.777 170 L CB -0.274 41.816 42.059 0.051 0.000 0.910 170 L HN 0.448 nan 8.230 nan 0.000 0.440 171 A N -0.363 122.268 122.820 -0.315 0.000 1.968 171 A HA -0.126 4.194 4.320 0.000 0.000 0.217 171 A C 2.357 179.680 177.584 -0.435 0.000 1.169 171 A CA 1.029 52.734 52.037 -0.554 0.000 0.638 171 A CB -0.257 18.012 19.000 -1.220 0.000 0.812 171 A HN 0.360 nan 8.150 nan 0.000 0.446 172 R N -1.685 118.648 120.500 -0.278 0.000 2.055 172 R HA -0.083 4.257 4.340 0.000 0.000 0.228 172 R C 2.207 178.394 176.300 -0.189 0.000 1.143 172 R CA 1.466 57.487 56.100 -0.132 0.000 0.945 172 R CB -0.824 29.426 30.300 -0.082 0.000 0.841 172 R HN 0.597 nan 8.270 nan 0.000 0.429 173 Y N 2.236 122.297 120.300 -0.397 0.000 2.228 173 Y HA -0.276 4.274 4.550 0.000 0.000 0.285 173 Y C 1.903 177.652 175.900 -0.252 0.000 1.178 173 Y CA 0.878 58.689 58.100 -0.481 0.000 1.202 173 Y CB -0.659 37.274 38.460 -0.878 0.000 0.974 173 Y HN 0.105 nan 8.280 nan 0.000 0.527 174 A N 0.702 123.168 122.820 -0.591 0.000 1.836 174 A HA -0.182 4.138 4.320 0.000 0.000 0.212 174 A C 2.572 179.979 177.584 -0.295 0.000 1.243 174 A CA 2.728 54.448 52.037 -0.528 0.000 0.620 174 A CB -1.691 17.089 19.000 -0.367 0.000 0.889 174 A HN 0.696 nan 8.150 nan 0.000 0.463 175 S N 0.470 116.066 115.700 -0.174 0.000 2.408 175 S HA -0.306 4.164 4.470 0.000 0.000 0.241 175 S C 1.841 176.396 174.600 -0.074 0.000 1.080 175 S CA 2.073 60.226 58.200 -0.079 0.000 1.109 175 S CB -1.216 61.980 63.200 -0.007 0.000 0.966 175 S HN 0.458 nan 8.310 nan 0.000 0.449 176 I N 1.391 121.910 120.570 -0.085 0.000 2.099 176 I HA -0.242 3.928 4.170 0.000 0.000 0.239 176 I C 2.867 178.960 176.117 -0.040 0.000 1.066 176 I CA 1.523 62.793 61.300 -0.050 0.000 1.324 176 I CB -0.865 37.111 38.000 -0.040 0.000 1.037 176 I HN 0.447 nan 8.210 nan 0.000 0.401 177 C N 0.382 119.639 119.300 -0.072 0.000 2.363 177 C HA -0.267 4.193 4.460 0.000 0.000 0.274 177 C C 2.782 177.761 174.990 -0.019 0.000 1.183 177 C CA 1.224 60.221 59.018 -0.034 0.000 1.771 177 C CB -1.336 26.343 27.740 -0.102 0.000 2.059 177 C HN 0.534 nan 8.230 nan 0.000 0.455 178 Q N -0.525 119.248 119.800 -0.045 0.000 2.364 178 Q HA -0.210 4.131 4.340 0.000 0.000 0.207 178 Q C 2.109 178.094 176.000 -0.024 0.000 0.970 178 Q CA 1.029 56.818 55.803 -0.022 0.000 0.888 178 Q CB -0.183 28.543 28.738 -0.020 0.000 0.951 178 Q HN 0.637 nan 8.270 nan 0.000 0.469 179 Q N 0.565 120.352 119.800 -0.022 0.000 2.137 179 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 179 Q C 0.268 176.265 176.000 -0.005 0.000 0.960 179 Q CA 0.863 56.655 55.803 -0.018 0.000 0.847 179 Q CB 0.473 29.204 28.738 -0.012 0.000 0.915 179 Q HN 0.228 nan 8.270 nan 0.000 0.448 180 N N -0.197 118.509 118.700 0.009 0.000 2.920 180 N HA 0.175 4.915 4.740 0.000 0.000 0.310 180 N C 0.288 175.819 175.510 0.034 0.000 1.384 180 N CA 0.652 53.718 53.050 0.027 0.000 1.083 180 N CB 0.641 39.156 38.487 0.048 0.000 1.389 180 N HN 0.378 nan 8.380 nan 0.000 0.521 181 G N 0.093 108.905 108.800 0.020 0.000 2.485 181 G HA2 -0.357 3.603 3.960 0.000 0.000 0.255 181 G HA3 -0.357 3.603 3.960 0.000 0.000 0.255 181 G C 0.504 175.433 174.900 0.048 0.000 0.992 181 G CA 0.850 45.966 45.100 0.027 0.000 0.643 181 G HN 0.361 nan 8.290 nan 0.000 0.565 182 L N -0.515 120.743 121.223 0.059 0.000 2.425 182 L HA 0.560 4.900 4.340 0.000 0.000 0.225 182 L C 0.888 177.810 176.870 0.087 0.000 1.222 182 L CA 0.004 54.895 54.840 0.085 0.000 0.832 182 L CB 0.668 42.779 42.059 0.087 0.000 1.238 182 L HN 0.033 nan 8.230 nan 0.000 0.533 183 V N 1.102 121.097 119.914 0.135 0.000 2.525 183 V HA 0.365 4.485 4.120 0.000 0.000 0.299 183 V C -2.391 173.754 176.094 0.085 0.000 1.034 183 V CA -1.416 60.946 62.300 0.104 0.000 0.863 183 V CB 1.786 33.680 31.823 0.120 0.000 0.999 183 V HN 0.626 nan 8.190 nan 0.000 0.423 184 P HA 0.237 nan 4.420 nan 0.000 0.276 184 P C -0.244 177.030 177.300 -0.042 0.000 1.253 184 P CA 0.065 63.034 63.100 -0.219 0.000 0.766 184 P CB 1.259 32.662 31.700 -0.494 0.000 0.845 185 I N 5.075 125.755 120.570 0.184 0.000 2.224 185 I HA 0.021 4.191 4.170 0.000 0.000 0.293 185 I C 0.066 176.322 176.117 0.233 0.000 1.155 185 I CA -0.836 60.584 61.300 0.201 0.000 1.297 185 I CB 0.312 38.480 38.000 0.279 0.000 1.487 185 I HN 0.019 nan 8.210 nan 0.000 0.564 186 V N 6.781 126.744 119.914 0.082 0.000 2.596 186 V HA -0.129 3.991 4.120 0.000 0.000 0.260 186 V C 1.072 177.211 176.094 0.075 0.000 0.968 186 V CA 0.634 62.970 62.300 0.060 0.000 1.172 186 V CB -0.532 31.217 31.823 -0.122 0.000 1.014 186 V HN 0.668 nan 8.190 nan 0.000 0.468 187 E N 7.672 127.962 120.200 0.151 0.000 2.127 187 E HA 0.210 4.560 4.350 0.000 0.000 0.262 187 E C -2.212 174.411 176.600 0.037 0.000 1.144 187 E CA -1.864 54.581 56.400 0.074 0.000 1.144 187 E CB 0.666 30.410 29.700 0.075 0.000 1.297 187 E HN 0.544 nan 8.360 nan 0.000 0.469 188 P HA 0.035 nan 4.420 nan 0.000 0.282 188 P C -0.351 176.940 177.300 -0.015 0.000 1.274 188 P CA -0.091 63.005 63.100 -0.007 0.000 0.770 188 P CB 0.696 32.378 31.700 -0.030 0.000 0.867 201 C N 1.644 120.855 119.300 -0.148 0.000 2.400 201 C HA -0.100 4.360 4.460 0.000 0.000 0.291 201 C C 2.460 177.347 174.990 -0.171 0.000 1.372 201 C CA 1.979 60.866 59.018 -0.218 0.000 1.800 201 C CB -1.194 26.486 27.740 -0.099 0.000 1.869 201 C HN 0.728 nan 8.230 nan 0.000 0.533 202 Q N -1.042 118.708 119.800 -0.084 0.000 1.965 202 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 202 Q C 2.076 178.099 176.000 0.038 0.000 0.981 202 Q CA 1.997 57.799 55.803 -0.002 0.000 0.834 202 Q CB -0.631 28.136 28.738 0.048 0.000 0.900 202 Q HN 0.891 nan 8.270 nan 0.000 0.426 203 Y N 0.672 120.910 120.300 -0.103 0.000 2.062 203 Y HA -0.375 4.176 4.550 0.000 0.000 0.276 203 Y C 2.068 177.904 175.900 -0.107 0.000 1.189 203 Y CA 1.457 59.519 58.100 -0.064 0.000 1.130 203 Y CB -0.112 38.364 38.460 0.026 0.000 0.959 203 Y HN -0.005 nan 8.280 nan 0.000 0.499 204 V N 0.220 119.946 119.914 -0.314 0.000 2.220 204 V HA -0.376 3.745 4.120 0.000 0.000 0.246 204 V C 2.283 178.287 176.094 -0.149 0.000 1.049 204 V CA 2.534 64.626 62.300 -0.346 0.000 1.003 204 V CB -1.345 30.253 31.823 -0.375 0.000 0.634 204 V HN 0.504 nan 8.190 nan 0.000 0.444 205 T N -0.199 114.293 114.554 -0.104 0.000 2.685 205 T HA -0.287 4.063 4.350 0.000 0.000 0.268 205 T C 1.776 176.472 174.700 -0.007 0.000 1.034 205 T CA 2.148 64.222 62.100 -0.044 0.000 1.149 205 T CB -0.362 68.493 68.868 -0.022 0.000 0.860 205 T HN 0.642 nan 8.240 nan 0.000 0.449 206 E N 0.579 120.793 120.200 0.025 0.000 2.051 206 E HA -0.130 4.220 4.350 0.000 0.000 0.192 206 E C 2.345 178.978 176.600 0.056 0.000 0.991 206 E CA 0.990 57.422 56.400 0.054 0.000 0.799 206 E CB -0.132 29.624 29.700 0.094 0.000 0.748 206 E HN 0.430 nan 8.360 nan 0.000 0.449 207 K N 1.104 121.539 120.400 0.058 0.000 2.009 207 K HA -0.177 4.143 4.320 0.000 0.000 0.210 207 K C 2.184 178.792 176.600 0.013 0.000 1.049 207 K CA 1.608 57.920 56.287 0.042 0.000 0.929 207 K CB -0.129 32.365 32.500 -0.011 0.000 0.714 207 K HN -0.038 nan 8.250 nan 0.000 0.440 208 V N 1.976 121.879 119.914 -0.019 0.000 2.231 208 V HA -0.319 3.801 4.120 0.000 0.000 0.250 208 V C 2.507 178.603 176.094 0.004 0.000 1.058 208 V CA 2.058 64.347 62.300 -0.019 0.000 1.022 208 V CB -0.603 31.200 31.823 -0.034 0.000 0.640 208 V HN 0.346 nan 8.190 nan 0.000 0.445 209 L N 0.029 121.266 121.223 0.024 0.000 1.990 209 L HA -0.236 4.105 4.340 0.000 0.000 0.213 209 L C 2.717 179.660 176.870 0.123 0.000 1.072 209 L CA 1.910 56.797 54.840 0.079 0.000 0.755 209 L CB -0.731 41.376 42.059 0.080 0.000 0.889 209 L HN 0.391 nan 8.230 nan 0.000 0.432 210 A N -0.644 122.227 122.820 0.086 0.000 2.024 210 A HA -0.214 4.106 4.320 0.000 0.000 0.220 210 A C 2.390 180.018 177.584 0.073 0.000 1.164 210 A CA 1.874 53.963 52.037 0.086 0.000 0.643 210 A CB -0.665 18.372 19.000 0.063 0.000 0.806 210 A HN 0.499 nan 8.150 nan 0.000 0.451 211 A N -0.628 122.218 122.820 0.043 0.000 1.855 211 A HA 0.110 4.430 4.320 0.000 0.000 0.213 211 A C 2.183 179.764 177.584 -0.005 0.000 1.195 211 A CA 1.420 53.471 52.037 0.023 0.000 0.610 211 A CB -0.985 18.021 19.000 0.009 0.000 0.837 211 A HN 0.390 nan 8.150 nan 0.000 0.444 212 V N -1.172 118.717 119.914 -0.041 0.000 2.250 212 V HA -0.340 3.780 4.120 0.000 0.000 0.250 212 V C 2.407 178.340 176.094 -0.267 0.000 1.060 212 V CA 2.344 64.548 62.300 -0.159 0.000 1.030 212 V CB -1.189 30.508 31.823 -0.211 0.000 0.643 212 V HN 0.647 nan 8.190 nan 0.000 0.445 213 Y N 0.185 120.462 120.300 -0.038 0.000 2.373 213 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 213 Y C 2.383 178.275 175.900 -0.013 0.000 1.129 213 Y CA 1.652 59.730 58.100 -0.037 0.000 1.226 213 Y CB -0.297 38.135 38.460 -0.047 0.000 1.000 213 Y HN 0.205 nan 8.280 nan 0.000 0.549 214 K N 0.744 121.196 120.400 0.086 0.000 2.001 214 K HA -0.118 4.202 4.320 0.000 0.000 0.208 214 K C 2.259 178.891 176.600 0.054 0.000 1.048 214 K CA 1.489 57.819 56.287 0.071 0.000 0.932 214 K CB -0.701 31.834 32.500 0.058 0.000 0.715 214 K HN 0.107 nan 8.250 nan 0.000 0.437 215 A N 0.914 123.744 122.820 0.017 0.000 1.896 215 A HA -0.218 4.102 4.320 0.000 0.000 0.220 215 A C 2.270 179.857 177.584 0.006 0.000 1.206 215 A CA 2.236 54.283 52.037 0.017 0.000 0.647 215 A CB -1.081 17.873 19.000 -0.077 0.000 0.828 215 A HN 0.357 nan 8.150 nan 0.000 0.455 216 L N -0.568 120.595 121.223 -0.099 0.000 2.079 216 L HA -0.203 4.137 4.340 0.000 0.000 0.210 216 L C 2.351 179.258 176.870 0.063 0.000 1.081 216 L CA 1.801 56.587 54.840 -0.090 0.000 0.752 216 L CB -0.554 41.409 42.059 -0.160 0.000 0.896 216 L HN 0.624 nan 8.230 nan 0.000 0.433 217 N N -0.757 117.996 118.700 0.088 0.000 2.453 217 N HA -0.181 4.560 4.740 0.000 0.000 0.183 217 N C 1.373 176.953 175.510 0.118 0.000 1.041 217 N CA 0.973 54.090 53.050 0.111 0.000 0.900 217 N CB 0.073 38.614 38.487 0.090 0.000 0.961 217 N HN 0.288 nan 8.380 nan 0.000 0.443 218 D N -0.654 119.841 120.400 0.157 0.000 2.144 218 D HA -0.065 4.575 4.640 0.000 0.000 0.207 218 D C 0.951 177.341 176.300 0.149 0.000 0.970 218 D CA 0.937 55.017 54.000 0.134 0.000 0.853 218 D CB -0.570 40.312 40.800 0.137 0.000 1.007 218 D HN 0.567 nan 8.370 nan 0.000 0.469 219 H N -0.036 119.059 119.070 0.041 0.000 2.568 219 H HA -0.033 4.523 4.556 0.000 0.000 0.275 219 H C -0.050 175.358 175.328 0.134 0.000 1.028 219 H CA 0.342 56.421 56.048 0.053 0.000 1.173 219 H CB -0.448 29.318 29.762 0.007 0.000 1.335 219 H HN 0.450 nan 8.280 nan 0.000 0.614 220 H N -0.302 118.844 119.070 0.127 0.000 2.748 220 H HA -0.149 4.407 4.556 0.000 0.000 0.322 220 H C -0.453 174.935 175.328 0.099 0.000 1.208 220 H CA -0.308 55.799 56.048 0.097 0.000 1.151 220 H CB -1.141 28.671 29.762 0.083 0.000 1.505 220 H HN 0.043 nan 8.280 nan 0.000 0.429 221 V N 1.175 121.205 119.914 0.193 0.000 3.319 221 V HA -0.107 4.013 4.120 0.000 0.000 0.303 221 V C 0.574 176.755 176.094 0.145 0.000 1.094 221 V CA 0.586 62.942 62.300 0.093 0.000 1.106 221 V CB 0.598 32.433 31.823 0.020 0.000 1.099 221 V HN 0.429 nan 8.190 nan 0.000 0.476 222 Y N 1.865 122.151 120.300 -0.024 0.000 2.931 222 Y HA 0.403 4.954 4.550 0.000 0.000 0.330 222 Y C 0.836 176.744 175.900 0.014 0.000 1.115 222 Y CA -0.529 57.565 58.100 -0.010 0.000 1.283 222 Y CB -0.131 38.304 38.460 -0.043 0.000 1.215 222 Y HN 0.550 nan 8.280 nan 0.000 0.534 223 L N 1.703 122.818 121.223 -0.181 0.000 2.064 223 L HA -0.331 4.009 4.340 0.000 0.000 0.216 223 L C 1.701 178.380 176.870 -0.320 0.000 1.077 223 L CA 1.987 56.730 54.840 -0.161 0.000 0.766 223 L CB -0.067 41.957 42.059 -0.057 0.000 0.890 223 L HN 0.510 nan 8.230 nan 0.000 0.435 224 E N -0.352 119.428 120.200 -0.701 0.000 2.209 224 E HA -0.142 4.208 4.350 0.000 0.000 0.196 224 E C 1.606 177.984 176.600 -0.369 0.000 0.993 224 E CA 1.134 57.167 56.400 -0.610 0.000 0.819 224 E CB -0.247 28.979 29.700 -0.789 0.000 0.745 224 E HN 0.470 nan 8.360 nan 0.000 0.477 225 G N -0.232 108.368 108.800 -0.334 0.000 3.814 225 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 225 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 225 G C -0.004 174.921 174.900 0.042 0.000 1.243 225 G CA -0.212 44.968 45.100 0.134 0.000 1.053 225 G HN 0.013 nan 8.290 nan 0.000 0.562 226 T N -0.299 114.230 114.554 -0.042 0.000 2.762 226 T HA 0.794 5.145 4.350 0.000 0.000 0.272 226 T C -0.816 173.856 174.700 -0.047 0.000 0.982 226 T CA -0.356 61.721 62.100 -0.038 0.000 1.013 226 T CB 1.683 70.531 68.868 -0.035 0.000 1.309 226 T HN -0.002 nan 8.240 nan 0.000 0.572 227 L N 0.681 121.877 121.223 -0.044 0.000 2.775 227 L HA 0.613 4.953 4.340 0.000 0.000 0.263 227 L C -2.078 174.765 176.870 -0.045 0.000 1.017 227 L CA -1.029 53.770 54.840 -0.068 0.000 0.891 227 L CB 2.353 44.345 42.059 -0.111 0.000 1.482 227 L HN 0.425 nan 8.230 nan 0.000 0.410 228 L N 1.883 123.055 121.223 -0.085 0.000 2.439 228 L HA 0.461 4.801 4.340 0.000 0.000 0.270 228 L C -0.876 175.908 176.870 -0.143 0.000 0.972 228 L CA -0.184 54.608 54.840 -0.081 0.000 0.836 228 L CB 1.572 43.584 42.059 -0.078 0.000 1.255 228 L HN 0.540 nan 8.230 nan 0.000 0.404 229 K N 7.009 127.358 120.400 -0.086 0.000 2.655 229 K HA 0.470 4.790 4.320 0.000 0.000 0.213 229 K C -2.534 174.011 176.600 -0.092 0.000 1.126 229 K CA -1.701 54.534 56.287 -0.086 0.000 1.076 229 K CB 0.532 33.032 32.500 0.000 0.000 1.644 229 K HN 0.464 nan 8.250 nan 0.000 0.523 230 P HA 0.044 nan 4.420 nan 0.000 0.277 230 P C -0.898 176.369 177.300 -0.056 0.000 1.240 230 P CA -0.404 62.613 63.100 -0.139 0.000 0.798 230 P CB 0.782 32.348 31.700 -0.223 0.000 0.979 231 N N 1.938 120.648 118.700 0.016 0.000 2.294 231 N HA 0.115 4.856 4.740 0.000 0.000 0.248 231 N C -0.020 175.601 175.510 0.185 0.000 1.300 231 N CA -0.255 52.846 53.050 0.085 0.000 0.925 231 N CB 0.032 38.543 38.487 0.040 0.000 1.188 231 N HN 0.344 nan 8.380 nan 0.000 0.512 232 M N 0.905 120.632 119.600 0.212 0.000 2.084 232 M HA 0.180 4.661 4.480 0.000 0.000 0.351 232 M C -0.847 175.509 176.300 0.093 0.000 1.240 232 M CA -0.926 54.518 55.300 0.241 0.000 1.083 232 M CB 1.070 33.744 32.600 0.123 0.000 1.593 232 M HN 0.356 nan 8.290 nan 0.000 0.463 233 V N 4.647 124.621 119.914 0.100 0.000 2.519 233 V HA -0.038 4.082 4.120 0.000 0.000 0.258 233 V C 0.674 176.737 176.094 -0.051 0.000 0.989 233 V CA 0.409 62.721 62.300 0.020 0.000 1.170 233 V CB -1.811 30.036 31.823 0.040 0.000 1.066 233 V HN 0.946 nan 8.190 nan 0.000 0.469 234 T N 1.842 116.346 114.554 -0.083 0.000 2.865 234 T HA 0.832 5.182 4.350 0.000 0.000 0.294 234 T C 0.174 174.769 174.700 -0.174 0.000 1.119 234 T CA -0.220 61.781 62.100 -0.165 0.000 1.007 234 T CB 1.854 70.654 68.868 -0.114 0.000 1.225 234 T HN 0.847 nan 8.240 nan 0.000 0.515 244 T N 3.931 118.579 114.554 0.158 0.000 2.909 244 T HA 0.200 4.550 4.350 0.000 0.000 0.289 244 T C -2.045 172.699 174.700 0.074 0.000 1.005 244 T CA -1.727 60.426 62.100 0.088 0.000 1.084 244 T CB 1.392 70.297 68.868 0.062 0.000 0.975 244 T HN 0.294 nan 8.240 nan 0.000 0.509 245 P HA -0.094 nan 4.420 nan 0.000 0.222 245 P C 1.142 178.450 177.300 0.013 0.000 1.142 245 P CA 0.799 63.902 63.100 0.006 0.000 0.788 245 P CB 0.194 31.888 31.700 -0.010 0.000 0.767 246 E N -0.663 119.556 120.200 0.033 0.000 2.106 246 E HA -0.173 4.177 4.350 0.000 0.000 0.192 246 E C 2.013 178.638 176.600 0.041 0.000 0.984 246 E CA 1.354 57.774 56.400 0.033 0.000 0.806 246 E CB -0.457 29.266 29.700 0.037 0.000 0.750 246 E HN 0.429 nan 8.360 nan 0.000 0.458 247 Q N -0.584 119.257 119.800 0.068 0.000 2.084 247 Q HA 0.039 4.379 4.340 0.000 0.000 0.194 247 Q C 2.251 178.279 176.000 0.047 0.000 0.969 247 Q CA 0.933 56.790 55.803 0.091 0.000 0.829 247 Q CB -0.118 28.735 28.738 0.192 0.000 0.904 247 Q HN 0.070 nan 8.270 nan 0.000 0.464 248 V N 1.795 121.728 119.914 0.032 0.000 2.428 248 V HA -0.355 3.765 4.120 0.000 0.000 0.255 248 V C 2.200 178.268 176.094 -0.044 0.000 1.080 248 V CA 2.089 64.359 62.300 -0.050 0.000 1.083 248 V CB -1.062 30.735 31.823 -0.044 0.000 0.665 248 V HN 0.449 nan 8.190 nan 0.000 0.461 249 A N -1.145 121.660 122.820 -0.026 0.000 1.903 249 A HA -0.084 4.236 4.320 0.000 0.000 0.213 249 A C 2.039 179.631 177.584 0.015 0.000 1.185 249 A CA 1.680 53.697 52.037 -0.033 0.000 0.628 249 A CB -0.441 18.537 19.000 -0.038 0.000 0.830 249 A HN 0.425 nan 8.150 nan 0.000 0.446 250 M N 0.902 120.517 119.600 0.025 0.000 2.605 250 M HA -0.145 4.335 4.480 0.000 0.000 0.269 250 M C 2.195 178.531 176.300 0.060 0.000 1.064 250 M CA 2.241 57.565 55.300 0.040 0.000 1.078 250 M CB -1.214 31.412 32.600 0.043 0.000 1.234 250 M HN 0.415 nan 8.290 nan 0.000 0.483 251 A N -0.987 121.864 122.820 0.051 0.000 1.909 251 A HA -0.318 4.002 4.320 0.000 0.000 0.221 251 A C 2.248 179.881 177.584 0.082 0.000 1.223 251 A CA 3.346 55.417 52.037 0.057 0.000 0.658 251 A CB -1.855 17.153 19.000 0.013 0.000 0.831 251 A HN 0.735 nan 8.150 nan 0.000 0.462 252 T N -0.372 114.226 114.554 0.073 0.000 2.635 252 T HA -0.173 4.178 4.350 0.000 0.000 0.267 252 T C 1.899 176.717 174.700 0.197 0.000 1.040 252 T CA 2.017 64.194 62.100 0.128 0.000 1.156 252 T CB -0.693 68.251 68.868 0.126 0.000 0.863 252 T HN 0.272 nan 8.240 nan 0.000 0.430 253 V N 1.927 121.961 119.914 0.200 0.000 2.270 253 V HA -0.195 3.925 4.120 0.000 0.000 0.245 253 V C 2.800 179.106 176.094 0.353 0.000 1.043 253 V CA 2.167 64.634 62.300 0.278 0.000 1.014 253 V CB -1.743 30.192 31.823 0.187 0.000 0.645 253 V HN 0.577 nan 8.190 nan 0.000 0.447 254 T N 1.078 115.803 114.554 0.286 0.000 2.649 254 T HA -0.329 4.022 4.350 0.000 0.000 0.268 254 T C 2.037 176.976 174.700 0.398 0.000 1.036 254 T CA 2.055 64.431 62.100 0.459 0.000 1.157 254 T CB -0.777 68.238 68.868 0.245 0.000 0.861 254 T HN 0.604 nan 8.240 nan 0.000 0.445 255 A N 1.871 124.822 122.820 0.218 0.000 1.841 255 A HA -0.038 4.282 4.320 0.000 0.000 0.216 255 A C 2.451 180.091 177.584 0.094 0.000 1.199 255 A CA 1.744 53.853 52.037 0.120 0.000 0.621 255 A CB -1.121 17.933 19.000 0.091 0.000 0.835 255 A HN 0.490 nan 8.150 nan 0.000 0.445 256 L N -0.300 120.992 121.223 0.116 0.000 1.990 256 L HA -0.264 4.076 4.340 0.000 0.000 0.213 256 L C 2.728 179.696 176.870 0.164 0.000 1.072 256 L CA 1.836 56.673 54.840 -0.004 0.000 0.755 256 L CB -1.076 40.892 42.059 -0.152 0.000 0.889 256 L HN 0.802 nan 8.230 nan 0.000 0.432 257 H N 0.399 119.690 119.070 0.368 0.000 2.561 257 H HA -0.069 4.487 4.556 0.000 0.000 0.278 257 H C 1.907 177.355 175.328 0.200 0.000 1.014 257 H CA 0.872 57.180 56.048 0.434 0.000 1.211 257 H CB -0.041 29.890 29.762 0.282 0.000 1.365 257 H HN 0.349 nan 8.280 nan 0.000 0.594 258 R N 0.161 120.477 120.500 -0.308 0.000 2.265 258 R HA 0.023 4.363 4.340 0.000 0.000 0.194 258 R C 1.686 177.914 176.300 -0.119 0.000 0.931 258 R CA 1.127 57.030 56.100 -0.328 0.000 1.032 258 R CB 0.545 30.712 30.300 -0.222 0.000 0.980 258 R HN 0.570 nan 8.270 nan 0.000 0.497 259 T N -3.881 110.631 114.554 -0.071 0.000 3.176 259 T HA 0.151 4.501 4.350 0.000 0.000 0.259 259 T C 0.542 175.139 174.700 -0.172 0.000 0.978 259 T CA -0.236 61.825 62.100 -0.065 0.000 1.050 259 T CB 0.011 68.865 68.868 -0.023 0.000 1.136 259 T HN -0.189 nan 8.240 nan 0.000 0.465 260 V N 4.975 124.706 119.914 -0.305 0.000 2.415 260 V HA 0.327 4.448 4.120 0.000 0.000 0.267 260 V C -2.223 173.679 176.094 -0.320 0.000 1.042 260 V CA -1.633 60.252 62.300 -0.693 0.000 1.000 260 V CB 0.174 31.421 31.823 -0.959 0.000 1.015 260 V HN 0.336 nan 8.190 nan 0.000 0.478 261 P HA -0.005 nan 4.420 nan 0.000 0.270 261 P C 0.531 177.941 177.300 0.184 0.000 1.216 261 P CA 0.210 63.282 63.100 -0.047 0.000 0.788 261 P CB 0.599 32.242 31.700 -0.096 0.000 0.883 262 A N 1.188 124.107 122.820 0.167 0.000 2.251 262 A HA 0.235 4.555 4.320 0.000 0.000 0.209 262 A C 1.761 179.413 177.584 0.114 0.000 1.187 262 A CA 1.098 53.235 52.037 0.167 0.000 0.823 262 A CB -1.093 17.912 19.000 0.009 0.000 0.846 262 A HN 0.512 nan 8.150 nan 0.000 0.486 263 A N -0.691 122.164 122.820 0.059 0.000 2.081 263 A HA 0.335 4.656 4.320 0.000 0.000 0.214 263 A C 0.856 178.427 177.584 -0.021 0.000 1.158 263 A CA 0.305 52.337 52.037 -0.009 0.000 0.724 263 A CB -0.150 18.818 19.000 -0.054 0.000 0.826 263 A HN 0.226 nan 8.150 nan 0.000 0.463 264 V N 3.017 122.937 119.914 0.010 0.000 2.421 264 V HA 0.064 4.184 4.120 0.000 0.000 0.271 264 V C -0.904 175.224 176.094 0.057 0.000 1.031 264 V CA -0.658 61.628 62.300 -0.023 0.000 1.032 264 V CB 1.075 32.818 31.823 -0.134 0.000 1.009 264 V HN 0.404 nan 8.190 nan 0.000 0.477 265 P HA 0.000 nan 4.420 nan 0.000 0.220 265 P C 0.604 177.945 177.300 0.069 0.000 1.148 265 P CA 1.082 64.208 63.100 0.043 0.000 0.803 265 P CB 0.548 32.245 31.700 -0.005 0.000 0.782 266 G N -0.712 108.095 108.800 0.013 0.000 2.692 266 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 266 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 266 G C -1.578 173.259 174.900 -0.106 0.000 1.423 266 G CA -0.529 44.569 45.100 -0.004 0.000 0.843 266 G HN -0.022 nan 8.290 nan 0.000 0.486 267 I N 0.993 121.489 120.570 -0.123 0.000 2.796 267 I HA 0.169 4.339 4.170 0.000 0.000 0.279 267 I C -0.318 175.619 176.117 -0.300 0.000 1.289 267 I CA -0.508 60.609 61.300 -0.305 0.000 1.021 267 I CB 1.419 39.133 38.000 -0.477 0.000 1.414 267 I HN 0.342 nan 8.210 nan 0.000 0.562 268 C N 4.503 123.677 119.300 -0.210 0.000 2.896 268 C HA 0.201 4.661 4.460 0.000 0.000 0.499 268 C C 0.912 175.889 174.990 -0.022 0.000 1.022 268 C CA -0.726 58.222 59.018 -0.116 0.000 1.127 268 C CB -2.544 25.087 27.740 -0.182 0.000 1.452 268 C HN 0.378 nan 8.230 nan 0.000 0.580 269 F N 1.818 121.807 119.950 0.065 0.000 2.596 269 F HA 0.070 4.597 4.527 0.000 0.000 0.342 269 F C 0.802 176.785 175.800 0.304 0.000 1.074 269 F CA 0.139 58.235 58.000 0.160 0.000 1.309 269 F CB 0.013 39.137 39.000 0.207 0.000 0.970 269 F HN 0.429 nan 8.300 nan 0.000 0.623 270 L N -0.351 121.127 121.223 0.425 0.000 2.334 270 L HA 0.662 5.003 4.340 0.000 0.000 0.270 270 L C 0.660 177.652 176.870 0.204 0.000 1.018 270 L CA -0.299 54.749 54.840 0.347 0.000 0.811 270 L CB 1.610 43.770 42.059 0.167 0.000 1.271 270 L HN 0.561 nan 8.230 nan 0.000 0.443 271 S N -0.485 115.152 115.700 -0.106 0.000 2.502 271 S HA 0.190 4.661 4.470 0.000 0.000 0.215 271 S C 1.295 175.784 174.600 -0.184 0.000 1.009 271 S CA 0.146 58.111 58.200 -0.391 0.000 0.908 271 S CB -0.740 61.897 63.200 -0.940 0.000 0.801 271 S HN 1.347 nan 8.310 nan 0.000 0.505 272 G N 1.249 109.995 108.800 -0.090 0.000 2.064 272 G HA2 0.191 4.152 3.960 0.000 0.000 0.243 272 G HA3 0.191 4.152 3.960 0.000 0.000 0.243 272 G C 1.055 175.916 174.900 -0.066 0.000 0.594 272 G CA 0.143 45.209 45.100 -0.056 0.000 1.003 272 G HN 1.701 nan 8.290 nan 0.000 0.403 273 G N 0.737 109.489 108.800 -0.080 0.000 2.278 273 G HA2 -0.217 3.743 3.960 0.000 0.000 0.210 273 G HA3 -0.217 3.743 3.960 0.000 0.000 0.210 273 G C 0.592 175.444 174.900 -0.081 0.000 1.000 273 G CA 0.122 45.182 45.100 -0.066 0.000 0.635 273 G HN 0.777 nan 8.290 nan 0.000 0.495 274 M N 2.851 122.380 119.600 -0.118 0.000 2.228 274 M HA 0.429 4.909 4.480 0.000 0.000 0.351 274 M C 1.297 177.518 176.300 -0.131 0.000 1.233 274 M CA 0.261 55.485 55.300 -0.126 0.000 1.129 274 M CB 1.089 33.590 32.600 -0.166 0.000 1.604 274 M HN 0.546 nan 8.290 nan 0.000 0.457 275 S N 1.673 117.314 115.700 -0.097 0.000 2.573 275 S HA 0.046 4.516 4.470 0.000 0.000 0.277 275 S C 0.767 175.300 174.600 -0.112 0.000 1.346 275 S CA -0.496 57.654 58.200 -0.082 0.000 1.034 275 S CB 0.629 63.796 63.200 -0.056 0.000 0.879 275 S HN 0.787 nan 8.310 nan 0.000 0.528 276 E N 0.672 120.818 120.200 -0.089 0.000 2.208 276 E HA -0.271 4.079 4.350 0.000 0.000 0.202 276 E C 1.671 178.187 176.600 -0.139 0.000 1.014 276 E CA 1.737 58.078 56.400 -0.098 0.000 0.819 276 E CB -0.134 29.538 29.700 -0.047 0.000 0.735 276 E HN 0.836 nan 8.360 nan 0.000 0.469 277 E N 0.758 120.879 120.200 -0.132 0.000 2.112 277 E HA -0.126 4.224 4.350 0.000 0.000 0.190 277 E C 1.418 177.873 176.600 -0.242 0.000 0.979 277 E CA 1.050 57.331 56.400 -0.199 0.000 0.814 277 E CB 0.130 29.737 29.700 -0.155 0.000 0.762 277 E HN 0.175 nan 8.360 nan 0.000 0.460 278 D N 0.031 120.326 120.400 -0.176 0.000 2.149 278 D HA -0.084 4.556 4.640 0.000 0.000 0.201 278 D C 1.709 177.906 176.300 -0.171 0.000 0.972 278 D CA 1.270 55.176 54.000 -0.156 0.000 0.835 278 D CB -0.306 40.428 40.800 -0.110 0.000 0.966 278 D HN 0.283 nan 8.370 nan 0.000 0.476 279 A N 0.558 123.260 122.820 -0.197 0.000 2.019 279 A HA -0.130 4.190 4.320 0.000 0.000 0.219 279 A C 2.303 179.834 177.584 -0.089 0.000 1.164 279 A CA 1.737 53.650 52.037 -0.207 0.000 0.644 279 A CB -0.607 18.127 19.000 -0.443 0.000 0.805 279 A HN 0.198 nan 8.150 nan 0.000 0.449 280 T N 0.113 114.540 114.554 -0.211 0.000 2.894 280 T HA 0.061 4.412 4.350 0.000 0.000 0.258 280 T C 1.826 176.311 174.700 -0.359 0.000 1.043 280 T CA 1.086 62.966 62.100 -0.366 0.000 1.141 280 T CB -0.297 68.180 68.868 -0.652 0.000 0.873 280 T HN 0.354 nan 8.240 nan 0.000 0.449 281 L N 1.243 122.286 121.223 -0.299 0.000 1.994 281 L HA -0.139 4.201 4.340 0.000 0.000 0.208 281 L C 2.496 179.298 176.870 -0.113 0.000 1.071 281 L CA 1.265 56.005 54.840 -0.167 0.000 0.745 281 L CB -0.753 41.218 42.059 -0.146 0.000 0.892 281 L HN 0.195 nan 8.230 nan 0.000 0.431 282 N N 0.107 118.731 118.700 -0.128 0.000 2.084 282 N HA -0.185 4.555 4.740 0.000 0.000 0.190 282 N C 1.632 177.036 175.510 -0.176 0.000 1.030 282 N CA 1.022 53.992 53.050 -0.134 0.000 0.849 282 N CB -0.494 37.908 38.487 -0.142 0.000 1.012 282 N HN 0.120 nan 8.380 nan 0.000 0.423 283 L N 1.224 122.351 121.223 -0.160 0.000 2.046 283 L HA -0.092 4.248 4.340 0.000 0.000 0.208 283 L C 1.753 178.563 176.870 -0.099 0.000 1.077 283 L CA 1.684 56.427 54.840 -0.163 0.000 0.747 283 L CB -1.338 40.700 42.059 -0.035 0.000 0.896 283 L HN 0.157 nan 8.230 nan 0.000 0.432 284 N N -0.074 118.578 118.700 -0.080 0.000 2.013 284 N HA -0.220 4.520 4.740 0.000 0.000 0.195 284 N C 1.896 177.399 175.510 -0.012 0.000 1.051 284 N CA 2.266 55.306 53.050 -0.017 0.000 0.851 284 N CB -0.505 37.997 38.487 0.025 0.000 1.044 284 N HN 0.484 nan 8.380 nan 0.000 0.422 285 A N 0.902 123.707 122.820 -0.025 0.000 1.881 285 A HA -0.242 4.078 4.320 0.000 0.000 0.219 285 A C 2.399 179.967 177.584 -0.026 0.000 1.215 285 A CA 2.107 54.133 52.037 -0.018 0.000 0.648 285 A CB -1.384 17.599 19.000 -0.028 0.000 0.832 285 A HN 0.504 nan 8.150 nan 0.000 0.455 286 I N -0.154 120.374 120.570 -0.070 0.000 2.236 286 I HA -0.317 3.853 4.170 0.000 0.000 0.249 286 I C 1.984 178.109 176.117 0.014 0.000 1.102 286 I CA 1.538 62.802 61.300 -0.060 0.000 1.365 286 I CB -0.425 37.443 38.000 -0.221 0.000 1.051 286 I HN 0.387 nan 8.210 nan 0.000 0.420 287 N N 0.228 118.937 118.700 0.015 0.000 2.463 287 N HA 0.030 4.770 4.740 0.000 0.000 0.181 287 N C 1.603 177.129 175.510 0.026 0.000 1.078 287 N CA 0.783 53.859 53.050 0.044 0.000 0.902 287 N CB 0.306 38.825 38.487 0.052 0.000 0.970 287 N HN 0.387 nan 8.380 nan 0.000 0.451 288 L N -0.284 120.949 121.223 0.017 0.000 2.616 288 L HA 0.185 4.525 4.340 0.000 0.000 0.229 288 L C 0.761 177.632 176.870 0.003 0.000 1.110 288 L CA -0.292 54.555 54.840 0.011 0.000 0.884 288 L CB 0.365 42.434 42.059 0.017 0.000 1.115 288 L HN 0.041 nan 8.230 nan 0.000 0.481 289 C N 3.376 122.679 119.300 0.004 0.000 2.596 289 C HA 0.084 4.544 4.460 0.000 0.000 0.414 289 C C -1.078 173.898 174.990 -0.023 0.000 1.396 289 C CA -1.079 57.938 59.018 -0.003 0.000 1.698 289 C CB 0.066 27.812 27.740 0.010 0.000 2.572 289 C HN 0.160 nan 8.230 nan 0.000 0.604 290 P HA 0.164 nan 4.420 nan 0.000 0.228 290 P C -0.511 176.737 177.300 -0.086 0.000 1.748 290 P CA 0.329 63.400 63.100 -0.049 0.000 0.909 290 P CB -0.295 31.385 31.700 -0.032 0.000 1.882 291 L N 1.236 122.384 121.223 -0.125 0.000 2.309 291 L HA 0.610 4.950 4.340 0.000 0.000 0.261 291 L C -2.338 174.390 176.870 -0.236 0.000 1.021 291 L CA -2.669 52.027 54.840 -0.240 0.000 0.823 291 L CB 1.754 43.597 42.059 -0.361 0.000 1.366 291 L HN -0.128 nan 8.230 nan 0.000 0.423 292 P HA 0.263 nan 4.420 nan 0.000 0.272 292 P C -1.139 175.954 177.300 -0.344 0.000 1.223 292 P CA -0.112 62.848 63.100 -0.234 0.000 0.784 292 P CB 0.453 32.065 31.700 -0.147 0.000 0.923 293 K N 2.160 122.274 120.400 -0.478 0.000 3.088 293 K HA 0.157 4.477 4.320 0.000 0.000 0.193 293 K C -2.054 173.959 176.600 -0.979 0.000 1.176 293 K CA -0.825 54.936 56.287 -0.877 0.000 0.907 293 K CB 1.193 33.471 32.500 -0.370 0.000 1.139 293 K HN 0.340 nan 8.250 nan 0.000 0.597 294 P HA -0.136 nan 4.420 nan 0.000 0.240 294 P C -0.834 176.082 177.300 -0.640 0.000 1.186 294 P CA 0.583 63.221 63.100 -0.769 0.000 0.755 294 P CB -0.032 31.308 31.700 -0.600 0.000 0.870 295 W N -0.636 120.653 121.300 -0.018 0.000 2.998 295 W HA 0.390 5.050 4.660 0.000 0.000 0.335 295 W C -0.334 176.180 176.519 -0.009 0.000 1.110 295 W CA -1.412 55.916 57.345 -0.029 0.000 1.230 295 W CB 0.620 30.046 29.460 -0.056 0.000 1.405 295 W HN -0.385 nan 8.180 nan 0.000 0.493 296 K N 3.393 123.931 120.400 0.232 0.000 2.404 296 K HA -0.013 4.307 4.320 0.000 0.000 0.271 296 K C -0.190 176.535 176.600 0.209 0.000 1.130 296 K CA 0.432 56.812 56.287 0.156 0.000 1.181 296 K CB 0.332 32.875 32.500 0.072 0.000 0.840 296 K HN 0.473 nan 8.250 nan 0.000 0.483 297 L N 2.847 124.220 121.223 0.250 0.000 2.288 297 L HA 0.099 4.440 4.340 0.000 0.000 0.283 297 L C 1.002 178.041 176.870 0.282 0.000 1.072 297 L CA -0.106 54.942 54.840 0.347 0.000 0.862 297 L CB 0.983 43.310 42.059 0.448 0.000 1.245 297 L HN 0.546 nan 8.230 nan 0.000 0.432 298 S N 2.570 118.389 115.700 0.199 0.000 2.589 298 S HA 0.753 5.223 4.470 0.000 0.000 0.272 298 S C -0.723 173.988 174.600 0.186 0.000 1.096 298 S CA -0.462 57.796 58.200 0.097 0.000 0.985 298 S CB 0.894 63.986 63.200 -0.180 0.000 1.278 298 S HN 0.316 nan 8.310 nan 0.000 0.528 299 F N -0.439 119.414 119.950 -0.162 0.000 2.591 299 F HA 0.769 5.297 4.527 0.000 0.000 0.309 299 F C -0.425 175.164 175.800 -0.352 0.000 1.098 299 F CA -0.806 56.906 58.000 -0.481 0.000 0.937 299 F CB 1.650 39.878 39.000 -1.286 0.000 1.250 299 F HN 0.278 nan 8.300 nan 0.000 0.447 300 S N 2.935 118.609 115.700 -0.043 0.000 2.112 300 S HA 0.448 4.918 4.470 0.000 0.000 0.151 300 S C -1.333 173.520 174.600 0.421 0.000 1.723 300 S CA -0.302 57.949 58.200 0.085 0.000 1.263 300 S CB -0.370 62.874 63.200 0.073 0.000 1.194 300 S HN 0.658 nan 8.310 nan 0.000 0.419 301 Y N 0.355 120.822 120.300 0.279 0.000 2.403 301 Y HA 0.584 5.135 4.550 0.000 0.000 0.323 301 Y C 1.410 177.412 175.900 0.169 0.000 1.226 301 Y CA -0.957 57.271 58.100 0.212 0.000 1.235 301 Y CB 1.746 40.330 38.460 0.208 0.000 1.248 301 Y HN 0.550 nan 8.280 nan 0.000 0.489 302 G N 1.018 109.985 108.800 0.278 0.000 2.451 302 G HA2 0.003 3.963 3.960 0.000 0.000 0.188 302 G HA3 0.003 3.963 3.960 0.000 0.000 0.188 302 G C 0.943 175.929 174.900 0.144 0.000 1.512 302 G CA -0.310 44.900 45.100 0.183 0.000 0.679 302 G HN 0.471 nan 8.290 nan 0.000 0.640 303 R N 1.741 122.286 120.500 0.076 0.000 2.105 303 R HA 0.126 4.466 4.340 0.000 0.000 0.239 303 R C 2.483 178.802 176.300 0.032 0.000 1.135 303 R CA 1.550 57.675 56.100 0.041 0.000 0.967 303 R CB -1.059 29.236 30.300 -0.008 0.000 0.861 303 R HN 0.345 nan 8.270 nan 0.000 0.442 304 A N 0.089 122.902 122.820 -0.011 0.000 2.216 304 A HA 0.051 4.371 4.320 0.000 0.000 0.214 304 A C 1.748 179.383 177.584 0.085 0.000 1.160 304 A CA 0.916 52.931 52.037 -0.037 0.000 0.725 304 A CB -0.250 18.588 19.000 -0.270 0.000 0.784 304 A HN 0.267 nan 8.150 nan 0.000 0.472 305 L N -2.517 118.806 121.223 0.168 0.000 2.672 305 L HA 0.108 4.448 4.340 0.000 0.000 0.236 305 L C 2.316 179.354 176.870 0.280 0.000 1.092 305 L CA 0.290 55.256 54.840 0.210 0.000 0.887 305 L CB 0.123 42.361 42.059 0.298 0.000 1.168 305 L HN 0.333 nan 8.230 nan 0.000 0.502 306 Q N -0.290 119.647 119.800 0.228 0.000 2.387 306 Q HA 0.158 4.499 4.340 0.000 0.000 0.208 306 Q C 2.375 178.498 176.000 0.205 0.000 0.935 306 Q CA 0.734 56.695 55.803 0.264 0.000 0.891 306 Q CB 0.079 28.987 28.738 0.284 0.000 1.007 306 Q HN 0.369 nan 8.270 nan 0.000 0.548 307 A N 1.774 124.670 122.820 0.127 0.000 1.942 307 A HA -0.389 3.932 4.320 0.000 0.000 0.227 307 A C 2.242 179.878 177.584 0.087 0.000 1.445 307 A CA 3.001 55.085 52.037 0.078 0.000 0.704 307 A CB -1.335 17.690 19.000 0.042 0.000 0.841 307 A HN 0.522 nan 8.150 nan 0.000 0.495 308 S N -0.547 115.214 115.700 0.102 0.000 2.357 308 S HA 0.199 4.670 4.470 0.000 0.000 0.221 308 S C 2.198 176.887 174.600 0.148 0.000 1.031 308 S CA 1.501 59.763 58.200 0.103 0.000 0.982 308 S CB -0.942 62.312 63.200 0.090 0.000 0.853 308 S HN 1.284 nan 8.310 nan 0.000 0.458 309 A N 2.049 124.994 122.820 0.208 0.000 1.883 309 A HA 0.021 4.342 4.320 0.000 0.000 0.217 309 A C 2.282 180.066 177.584 0.334 0.000 1.186 309 A CA 1.741 53.942 52.037 0.273 0.000 0.624 309 A CB -1.058 18.132 19.000 0.318 0.000 0.822 309 A HN 0.512 nan 8.150 nan 0.000 0.444 310 L N -0.286 121.122 121.223 0.309 0.000 2.046 310 L HA -0.043 4.297 4.340 0.000 0.000 0.208 310 L C 2.625 179.548 176.870 0.089 0.000 1.077 310 L CA 2.172 57.060 54.840 0.080 0.000 0.747 310 L CB -0.761 41.201 42.059 -0.162 0.000 0.896 310 L HN 0.344 nan 8.230 nan 0.000 0.432 311 A N -0.989 121.879 122.820 0.080 0.000 2.067 311 A HA 0.064 4.384 4.320 0.000 0.000 0.219 311 A C 2.306 179.933 177.584 0.071 0.000 1.158 311 A CA 1.299 53.363 52.037 0.045 0.000 0.661 311 A CB -0.810 18.212 19.000 0.036 0.000 0.801 311 A HN 0.522 nan 8.150 nan 0.000 0.452 312 A N -2.134 120.768 122.820 0.136 0.000 2.123 312 A HA 0.105 4.425 4.320 0.000 0.000 0.214 312 A C 1.768 179.476 177.584 0.207 0.000 1.152 312 A CA 1.055 53.179 52.037 0.145 0.000 0.728 312 A CB -0.502 18.592 19.000 0.157 0.000 0.814 312 A HN 0.813 nan 8.150 nan 0.000 0.464 313 W N 0.292 121.615 121.300 0.038 0.000 2.539 313 W HA 0.244 4.905 4.660 0.000 0.000 0.299 313 W C 1.554 178.071 176.519 -0.004 0.000 1.165 313 W CA 1.431 58.801 57.345 0.042 0.000 1.400 313 W CB -0.468 29.046 29.460 0.090 0.000 1.123 313 W HN 0.574 nan 8.180 nan 0.000 0.533 314 G N 0.386 109.035 108.800 -0.251 0.000 2.269 314 G HA2 -0.107 3.853 3.960 0.000 0.000 0.277 314 G HA3 -0.107 3.853 3.960 0.000 0.000 0.277 314 G C 1.325 175.722 174.900 -0.839 0.000 1.008 314 G CA 1.406 46.237 45.100 -0.449 0.000 0.774 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.068 106.592 108.800 -1.900 0.000 2.299 315 G HA2 -0.293 3.668 3.960 0.000 0.000 0.237 315 G HA3 -0.293 3.668 3.960 0.000 0.000 0.237 315 G C 0.493 174.868 174.900 -0.874 0.000 1.027 315 G CA 0.797 44.862 45.100 -1.725 0.000 0.619 315 G HN 1.174 nan 8.290 nan 0.000 0.513 316 K N 1.539 121.591 120.400 -0.580 0.000 2.237 316 K HA 0.536 4.857 4.320 0.000 0.000 0.283 316 K C 1.539 178.191 176.600 0.087 0.000 1.080 316 K CA 0.226 56.416 56.287 -0.162 0.000 0.965 316 K CB 0.918 33.360 32.500 -0.097 0.000 1.098 316 K HN 0.489 nan 8.250 nan 0.000 0.434 317 A N 2.815 125.773 122.820 0.230 0.000 2.285 317 A HA -0.194 4.126 4.320 0.000 0.000 0.214 317 A C 1.979 179.694 177.584 0.218 0.000 1.188 317 A CA 1.781 54.028 52.037 0.349 0.000 0.707 317 A CB -0.357 18.800 19.000 0.262 0.000 0.771 317 A HN 0.770 nan 8.150 nan 0.000 0.488 318 A N -0.329 122.579 122.820 0.148 0.000 2.169 318 A HA 0.022 4.342 4.320 0.000 0.000 0.212 318 A C 1.155 178.809 177.584 0.117 0.000 1.153 318 A CA 0.697 52.797 52.037 0.105 0.000 0.756 318 A CB -0.137 18.901 19.000 0.063 0.000 0.813 318 A HN 0.503 nan 8.150 nan 0.000 0.471 319 N N -0.218 118.584 118.700 0.169 0.000 2.389 319 N HA 0.051 4.791 4.740 0.000 0.000 0.260 319 N C 0.957 176.601 175.510 0.222 0.000 1.191 319 N CA -0.003 53.151 53.050 0.174 0.000 0.885 319 N CB 0.539 39.124 38.487 0.163 0.000 1.162 319 N HN 0.585 nan 8.380 nan 0.000 0.512 320 K N 1.666 122.184 120.400 0.196 0.000 2.074 320 K HA -0.184 4.136 4.320 0.000 0.000 0.209 320 K C 1.589 178.248 176.600 0.099 0.000 1.048 320 K CA 1.382 57.752 56.287 0.139 0.000 0.926 320 K CB 0.204 32.764 32.500 0.100 0.000 0.713 320 K HN 0.199 nan 8.250 nan 0.000 0.444 321 E N -0.347 119.909 120.200 0.093 0.000 2.106 321 E HA -0.154 4.197 4.350 0.000 0.000 0.192 321 E C 1.786 178.440 176.600 0.091 0.000 0.984 321 E CA 0.880 57.327 56.400 0.079 0.000 0.806 321 E CB -0.092 29.648 29.700 0.067 0.000 0.750 321 E HN 0.442 nan 8.360 nan 0.000 0.458 322 A N 0.337 123.221 122.820 0.106 0.000 1.902 322 A HA -0.162 4.159 4.320 0.000 0.000 0.217 322 A C 2.362 180.027 177.584 0.136 0.000 1.181 322 A CA 1.992 54.095 52.037 0.111 0.000 0.623 322 A CB -0.919 18.148 19.000 0.111 0.000 0.818 322 A HN 0.323 nan 8.150 nan 0.000 0.443 323 T N 0.300 114.954 114.554 0.167 0.000 2.643 323 T HA -0.186 4.165 4.350 0.000 0.000 0.264 323 T C 1.973 176.763 174.700 0.151 0.000 1.045 323 T CA 1.655 63.870 62.100 0.190 0.000 1.155 323 T CB -0.399 68.594 68.868 0.207 0.000 0.863 323 T HN 0.608 nan 8.240 nan 0.000 0.420 324 Q N 0.359 120.220 119.800 0.102 0.000 2.376 324 Q HA -0.136 4.204 4.340 0.000 0.000 0.211 324 Q C 2.241 178.341 176.000 0.166 0.000 0.986 324 Q CA 0.836 56.714 55.803 0.125 0.000 0.886 324 Q CB -0.040 28.743 28.738 0.075 0.000 0.927 324 Q HN 0.457 nan 8.270 nan 0.000 0.457 325 E N 0.328 120.604 120.200 0.127 0.000 2.042 325 E HA -0.029 4.321 4.350 0.000 0.000 0.189 325 E C 1.973 178.632 176.600 0.098 0.000 0.974 325 E CA 0.929 57.387 56.400 0.096 0.000 0.806 325 E CB -0.252 29.494 29.700 0.076 0.000 0.769 325 E HN 0.299 nan 8.360 nan 0.000 0.451 326 A N 0.636 123.531 122.820 0.124 0.000 2.024 326 A HA -0.180 4.140 4.320 0.000 0.000 0.220 326 A C 1.987 179.655 177.584 0.141 0.000 1.164 326 A CA 1.231 53.340 52.037 0.120 0.000 0.643 326 A CB -0.645 18.439 19.000 0.139 0.000 0.806 326 A HN 0.283 nan 8.150 nan 0.000 0.451 327 F N -0.720 119.244 119.950 0.024 0.000 2.270 327 F HA 0.044 4.572 4.527 0.000 0.000 0.295 327 F C 2.055 177.851 175.800 -0.005 0.000 1.087 327 F CA 1.151 59.150 58.000 -0.002 0.000 1.365 327 F CB -0.125 38.843 39.000 -0.052 0.000 1.056 327 F HN 0.055 nan 8.300 nan 0.000 0.506 328 M N 0.591 120.118 119.600 -0.121 0.000 2.229 328 M HA -0.158 4.322 4.480 0.000 0.000 0.264 328 M C 2.212 178.403 176.300 -0.180 0.000 1.063 328 M CA 1.340 56.517 55.300 -0.204 0.000 1.114 328 M CB -1.040 31.543 32.600 -0.029 0.000 1.387 328 M HN 0.221 nan 8.290 nan 0.000 0.420 329 K N -0.145 120.198 120.400 -0.095 0.000 2.001 329 K HA -0.173 4.147 4.320 0.000 0.000 0.208 329 K C 2.078 178.623 176.600 -0.092 0.000 1.048 329 K CA 1.318 57.574 56.287 -0.051 0.000 0.932 329 K CB 0.134 32.636 32.500 0.004 0.000 0.715 329 K HN -0.010 nan 8.250 nan 0.000 0.437 330 R N 0.469 120.891 120.500 -0.130 0.000 2.092 330 R HA 0.011 4.351 4.340 0.000 0.000 0.231 330 R C 2.090 178.227 176.300 -0.272 0.000 1.119 330 R CA 1.421 57.425 56.100 -0.160 0.000 0.970 330 R CB -0.892 29.353 30.300 -0.091 0.000 0.864 330 R HN 0.346 nan 8.270 nan 0.000 0.440 331 A N 0.404 122.983 122.820 -0.402 0.000 1.851 331 A HA -0.221 4.099 4.320 0.000 0.000 0.216 331 A C 2.197 179.642 177.584 -0.230 0.000 1.195 331 A CA 1.971 53.768 52.037 -0.401 0.000 0.622 331 A CB -0.517 18.103 19.000 -0.634 0.000 0.831 331 A HN 0.243 nan 8.150 nan 0.000 0.444 332 M N -0.809 118.687 119.600 -0.173 0.000 2.099 332 M HA -0.113 4.367 4.480 0.000 0.000 0.262 332 M C 2.601 178.868 176.300 -0.056 0.000 1.067 332 M CA 1.313 56.566 55.300 -0.078 0.000 1.124 332 M CB -0.525 32.050 32.600 -0.042 0.000 1.353 332 M HN 0.495 nan 8.290 nan 0.000 0.410 333 A N 1.130 123.917 122.820 -0.056 0.000 1.884 333 A HA -0.248 4.072 4.320 0.000 0.000 0.219 333 A C 1.752 179.222 177.584 -0.191 0.000 1.197 333 A CA 2.603 54.637 52.037 -0.004 0.000 0.637 333 A CB -1.173 17.795 19.000 -0.053 0.000 0.827 333 A HN 0.560 nan 8.150 nan 0.000 0.450 334 N N -1.508 116.957 118.700 -0.392 0.000 2.494 334 N HA -0.055 4.685 4.740 0.000 0.000 0.182 334 N C 1.379 176.644 175.510 -0.409 0.000 1.076 334 N CA 0.923 53.588 53.050 -0.642 0.000 0.908 334 N CB -0.507 37.169 38.487 -1.352 0.000 0.967 334 N HN 0.620 nan 8.380 nan 0.000 0.449 335 C N 0.560 119.769 119.300 -0.151 0.000 2.448 335 C HA 0.049 4.509 4.460 0.000 0.000 0.280 335 C C 2.152 177.182 174.990 0.067 0.000 1.398 335 C CA 0.542 59.609 59.018 0.082 0.000 1.774 335 C CB -0.740 27.043 27.740 0.073 0.000 1.888 335 C HN 0.435 nan 8.230 nan 0.000 0.519 336 Q N 0.662 120.488 119.800 0.044 0.000 2.123 336 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 336 Q C 2.583 178.637 176.000 0.090 0.000 0.958 336 Q CA 1.421 57.283 55.803 0.099 0.000 0.841 336 Q CB -0.466 28.390 28.738 0.196 0.000 0.915 336 Q HN 0.723 nan 8.270 nan 0.000 0.455 337 A N 1.662 124.491 122.820 0.016 0.000 1.978 337 A HA -0.101 4.219 4.320 0.000 0.000 0.220 337 A C 2.317 179.924 177.584 0.038 0.000 1.170 337 A CA 1.585 53.613 52.037 -0.016 0.000 0.636 337 A CB -0.610 18.297 19.000 -0.156 0.000 0.810 337 A HN 0.377 nan 8.150 nan 0.000 0.448 338 A N -1.138 121.731 122.820 0.082 0.000 2.067 338 A HA -0.037 4.283 4.320 0.000 0.000 0.219 338 A C 1.928 179.571 177.584 0.099 0.000 1.158 338 A CA 1.829 53.951 52.037 0.142 0.000 0.661 338 A CB -0.204 18.932 19.000 0.226 0.000 0.801 338 A HN 0.422 nan 8.150 nan 0.000 0.452 339 K N -1.609 118.840 120.400 0.080 0.000 2.414 339 K HA 0.316 4.637 4.320 0.000 0.000 0.204 339 K C 0.800 177.434 176.600 0.058 0.000 1.026 339 K CA 0.563 56.888 56.287 0.063 0.000 1.108 339 K CB 0.122 32.656 32.500 0.056 0.000 0.855 339 K HN 0.482 nan 8.250 nan 0.000 0.517 340 G N 1.669 110.508 108.800 0.064 0.000 2.296 340 G HA2 -0.337 3.623 3.960 0.000 0.000 0.282 340 G HA3 -0.337 3.623 3.960 0.000 0.000 0.282 340 G C 0.315 175.258 174.900 0.071 0.000 1.014 340 G CA 0.791 45.929 45.100 0.064 0.000 0.812 340 G HN 0.517 nan 8.290 nan 0.000 0.508 341 Q N -1.549 118.301 119.800 0.083 0.000 2.220 341 Q HA 0.243 4.583 4.340 0.000 0.000 0.205 341 Q C 0.274 176.330 176.000 0.093 0.000 0.865 341 Q CA -0.519 55.324 55.803 0.067 0.000 0.960 341 Q CB 0.638 29.405 28.738 0.048 0.000 1.097 341 Q HN 0.642 nan 8.270 nan 0.000 0.493 342 Y N 1.318 121.619 120.300 0.002 0.000 2.539 342 Y HA 0.189 4.739 4.550 0.000 0.000 0.352 342 Y C -0.493 175.422 175.900 0.025 0.000 1.004 342 Y CA -0.671 57.431 58.100 0.005 0.000 1.278 342 Y CB 0.472 38.926 38.460 -0.010 0.000 1.136 342 Y HN -0.230 nan 8.280 nan 0.000 0.528 343 V N 6.845 126.488 119.914 -0.452 0.000 2.432 343 V HA 0.035 4.155 4.120 0.000 0.000 0.271 343 V C -0.321 175.371 176.094 -0.670 0.000 1.046 343 V CA -0.541 61.536 62.300 -0.372 0.000 0.945 343 V CB 0.412 32.093 31.823 -0.237 0.000 0.992 343 V HN 0.703 nan 8.190 nan 0.000 0.471 344 H N 3.582 122.424 119.070 -0.380 0.000 2.702 344 H HA 0.378 4.934 4.556 0.000 0.000 0.252 344 H C 0.569 175.844 175.328 -0.089 0.000 1.493 344 H CA -0.272 55.658 56.048 -0.196 0.000 1.273 344 H CB -0.108 29.780 29.762 0.210 0.000 1.537 344 H HN 0.758 nan 8.280 nan 0.000 0.547 345 T N 0.000 114.332 114.554 -0.370 0.000 3.816 345 T HA 0.000 4.350 4.350 0.000 0.000 0.228 345 T CA 0.000 61.900 62.100 -0.333 0.000 1.349 345 T CB 0.000 68.752 68.868 -0.194 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658