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 2y04_1_A DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.578 177.584 -0.010 0.000 1.274 33 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 33 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 34 E N 0.471 120.668 120.200 -0.004 0.000 2.418 34 E HA 0.080 4.412 4.350 -0.031 0.000 0.197 34 E C 1.579 178.186 176.600 0.011 0.000 1.026 34 E CA 0.689 57.091 56.400 0.003 0.000 0.862 34 E CB -0.060 29.641 29.700 0.002 0.000 0.799 34 E HN 0.553 nan 8.360 nan 0.000 0.518 35 L N 0.047 121.275 121.223 0.010 0.000 2.127 35 L HA -0.100 4.221 4.340 -0.031 0.000 0.203 35 L C 2.194 179.080 176.870 0.028 0.000 1.080 35 L CA 0.132 54.981 54.840 0.016 0.000 0.768 35 L CB -0.130 41.935 42.059 0.009 0.000 0.924 35 L HN 0.188 nan 8.230 nan 0.000 0.444 36 L N -0.237 120.998 121.223 0.020 0.000 2.127 36 L HA -0.224 4.097 4.340 -0.031 0.000 0.211 36 L C 2.773 179.680 176.870 0.062 0.000 1.089 36 L CA 1.903 56.760 54.840 0.027 0.000 0.757 36 L CB -0.866 41.189 42.059 -0.007 0.000 0.899 36 L HN 0.262 nan 8.230 nan 0.000 0.434 37 S N -1.360 114.369 115.700 0.049 0.000 2.338 37 S HA -0.228 4.223 4.470 -0.031 0.000 0.218 37 S C 1.928 176.616 174.600 0.147 0.000 1.032 37 S CA 1.327 59.580 58.200 0.088 0.000 0.999 37 S CB -0.174 63.051 63.200 0.042 0.000 0.905 37 S HN 0.574 nan 8.310 nan 0.000 0.439 38 Q N 0.514 120.366 119.800 0.088 0.000 2.112 38 Q HA -0.249 4.072 4.340 -0.031 0.000 0.206 38 Q C 2.452 178.496 176.000 0.074 0.000 0.987 38 Q CA 2.095 57.940 55.803 0.070 0.000 0.858 38 Q CB -0.291 28.469 28.738 0.037 0.000 0.905 38 Q HN 0.768 nan 8.270 nan 0.000 0.420 39 Q N -0.262 119.588 119.800 0.083 0.000 2.002 39 Q HA -0.241 4.080 4.340 -0.031 0.000 0.204 39 Q C 1.818 177.875 176.000 0.095 0.000 0.988 39 Q CA 1.816 57.662 55.803 0.072 0.000 0.843 39 Q CB -0.365 28.417 28.738 0.073 0.000 0.908 39 Q HN 0.494 nan 8.270 nan 0.000 0.420 40 W N 1.494 122.776 121.300 -0.030 0.000 2.333 40 W HA -0.179 4.462 4.660 -0.031 0.000 0.316 40 W C 1.945 178.443 176.519 -0.034 0.000 1.215 40 W CA 2.014 59.338 57.345 -0.036 0.000 1.278 40 W CB -0.112 29.328 29.460 -0.034 0.000 1.154 40 W HN 0.285 nan 8.180 nan 0.000 0.486 41 E N -0.383 119.939 120.200 0.203 0.000 2.070 41 E HA -0.283 4.048 4.350 -0.031 0.000 0.197 41 E C 2.179 178.704 176.600 -0.126 0.000 1.004 41 E CA 1.645 58.068 56.400 0.038 0.000 0.805 41 E CB -0.576 29.193 29.700 0.115 0.000 0.744 41 E HN 0.372 nan 8.360 nan 0.000 0.451 42 A N 0.664 123.436 122.820 -0.080 0.000 1.975 42 A HA 0.046 4.347 4.320 -0.031 0.000 0.215 42 A C 2.353 179.854 177.584 -0.139 0.000 1.170 42 A CA 1.208 53.190 52.037 -0.091 0.000 0.656 42 A CB -0.508 18.464 19.000 -0.047 0.000 0.821 42 A HN 0.332 nan 8.150 nan 0.000 0.449 43 G N -0.767 107.929 108.800 -0.173 0.000 2.421 43 G HA2 -0.127 3.815 3.960 -0.031 0.000 0.217 43 G HA3 -0.127 3.815 3.960 -0.031 0.000 0.217 43 G C 1.460 176.183 174.900 -0.295 0.000 1.143 43 G CA 1.393 46.373 45.100 -0.199 0.000 0.784 43 G HN 0.392 nan 8.290 nan 0.000 0.541 44 M N 1.189 120.507 119.600 -0.471 0.000 2.156 44 M HA 0.125 4.586 4.480 -0.031 0.000 0.264 44 M C 2.624 178.718 176.300 -0.343 0.000 1.067 44 M CA 1.167 56.135 55.300 -0.553 0.000 1.131 44 M CB -0.306 31.689 32.600 -1.007 0.000 1.368 44 M HN 0.107 nan 8.290 nan 0.000 0.416 45 S N 0.300 115.838 115.700 -0.269 0.000 2.440 45 S HA -0.138 4.313 4.470 -0.031 0.000 0.240 45 S C 1.709 176.231 174.600 -0.131 0.000 1.014 45 S CA 1.221 59.324 58.200 -0.161 0.000 0.980 45 S CB -0.494 62.636 63.200 -0.116 0.000 0.775 45 S HN 0.449 nan 8.310 nan 0.000 0.499 46 L N 0.494 121.629 121.223 -0.146 0.000 2.130 46 L HA 0.200 4.522 4.340 -0.031 0.000 0.200 46 L C 1.986 178.791 176.870 -0.108 0.000 1.075 46 L CA 0.843 55.617 54.840 -0.111 0.000 0.768 46 L CB -0.468 41.529 42.059 -0.103 0.000 0.933 46 L HN 0.217 nan 8.230 nan 0.000 0.451 47 L N -0.605 120.534 121.223 -0.140 0.000 2.043 47 L HA -0.239 4.082 4.340 -0.031 0.000 0.212 47 L C 2.330 179.135 176.870 -0.108 0.000 1.075 47 L CA 1.958 56.720 54.840 -0.131 0.000 0.752 47 L CB -0.597 41.354 42.059 -0.181 0.000 0.891 47 L HN 0.253 nan 8.230 nan 0.000 0.432 48 M N -0.581 118.945 119.600 -0.123 0.000 2.067 48 M HA -0.120 4.341 4.480 -0.031 0.000 0.260 48 M C 2.473 178.754 176.300 -0.031 0.000 1.069 48 M CA 1.919 57.180 55.300 -0.065 0.000 1.117 48 M CB -1.991 30.569 32.600 -0.067 0.000 1.334 48 M HN 0.400 nan 8.290 nan 0.000 0.407 49 A N 0.211 123.001 122.820 -0.051 0.000 1.978 49 A HA -0.162 4.140 4.320 -0.031 0.000 0.220 49 A C 2.258 179.823 177.584 -0.031 0.000 1.170 49 A CA 1.489 53.501 52.037 -0.040 0.000 0.636 49 A CB -0.919 18.052 19.000 -0.049 0.000 0.810 49 A HN 0.431 nan 8.150 nan 0.000 0.448 50 L N -0.013 121.188 121.223 -0.036 0.000 2.017 50 L HA -0.099 4.223 4.340 -0.031 0.000 0.208 50 L C 2.389 179.252 176.870 -0.012 0.000 1.073 50 L CA 2.094 56.916 54.840 -0.029 0.000 0.745 50 L CB -0.739 41.297 42.059 -0.039 0.000 0.894 50 L HN 0.154 nan 8.230 nan 0.000 0.432 51 V N -1.059 118.855 119.914 0.000 0.000 2.295 51 V HA -0.276 3.825 4.120 -0.031 0.000 0.246 51 V C 2.579 178.695 176.094 0.038 0.000 1.049 51 V CA 1.628 63.947 62.300 0.033 0.000 1.024 51 V CB -0.739 31.131 31.823 0.078 0.000 0.648 51 V HN 0.347 nan 8.190 nan 0.000 0.447 52 V N -0.367 119.566 119.914 0.032 0.000 2.250 52 V HA -0.331 3.770 4.120 -0.031 0.000 0.250 52 V C 2.400 178.498 176.094 0.007 0.000 1.060 52 V CA 2.486 64.797 62.300 0.019 0.000 1.030 52 V CB -0.608 31.214 31.823 -0.003 0.000 0.643 52 V HN 0.452 nan 8.190 nan 0.000 0.445 53 L N -1.199 120.022 121.223 -0.003 0.000 2.046 53 L HA -0.144 4.178 4.340 -0.031 0.000 0.208 53 L C 2.182 179.048 176.870 -0.007 0.000 1.077 53 L CA 1.626 56.461 54.840 -0.009 0.000 0.747 53 L CB -0.426 41.623 42.059 -0.016 0.000 0.896 53 L HN 0.295 nan 8.230 nan 0.000 0.432 54 L N -0.672 120.548 121.223 -0.005 0.000 2.027 54 L HA -0.178 4.143 4.340 -0.031 0.000 0.206 54 L C 2.252 179.121 176.870 -0.002 0.000 1.074 54 L CA 1.776 56.610 54.840 -0.011 0.000 0.745 54 L CB -0.429 41.625 42.059 -0.009 0.000 0.898 54 L HN 0.207 nan 8.230 nan 0.000 0.433 55 I N -1.761 118.819 120.570 0.017 0.000 2.142 55 I HA -0.277 3.875 4.170 -0.031 0.000 0.240 55 I C 2.299 178.435 176.117 0.031 0.000 1.078 55 I CA 1.247 62.566 61.300 0.031 0.000 1.343 55 I CB -0.466 37.563 38.000 0.049 0.000 1.046 55 I HN 0.033 nan 8.210 nan 0.000 0.405 56 V N 0.941 120.868 119.914 0.023 0.000 2.427 56 V HA -0.248 3.853 4.120 -0.031 0.000 0.248 56 V C 2.635 178.742 176.094 0.021 0.000 1.051 56 V CA 1.879 64.193 62.300 0.023 0.000 1.048 56 V CB -0.989 30.842 31.823 0.012 0.000 0.666 56 V HN 0.480 nan 8.190 nan 0.000 0.456 57 A N 0.673 123.497 122.820 0.006 0.000 1.855 57 A HA -0.030 4.272 4.320 -0.031 0.000 0.215 57 A C 2.469 180.048 177.584 -0.010 0.000 1.191 57 A CA 1.772 53.807 52.037 -0.004 0.000 0.613 57 A CB -1.388 17.599 19.000 -0.022 0.000 0.829 57 A HN 0.489 nan 8.150 nan 0.000 0.442 58 G N -0.174 108.609 108.800 -0.029 0.000 2.469 58 G HA2 -0.302 3.639 3.960 -0.031 0.000 0.219 58 G HA3 -0.302 3.639 3.960 -0.031 0.000 0.219 58 G C 1.456 176.374 174.900 0.030 0.000 1.150 58 G CA 1.210 46.277 45.100 -0.054 0.000 0.763 58 G HN 0.566 nan 8.290 nan 0.000 0.561 59 N N -0.110 118.631 118.700 0.070 0.000 2.368 59 N HA -0.015 4.706 4.740 -0.031 0.000 0.176 59 N C 2.339 177.930 175.510 0.135 0.000 1.021 59 N CA 0.647 53.772 53.050 0.125 0.000 0.888 59 N CB 0.124 38.681 38.487 0.117 0.000 0.995 59 N HN 0.172 nan 8.380 nan 0.000 0.437 60 V N 2.410 122.383 119.914 0.099 0.000 2.332 60 V HA -0.197 3.904 4.120 -0.031 0.000 0.248 60 V C 2.493 178.673 176.094 0.142 0.000 1.055 60 V CA 1.223 63.581 62.300 0.097 0.000 1.038 60 V CB -0.504 31.358 31.823 0.065 0.000 0.651 60 V HN 0.229 nan 8.190 nan 0.000 0.450 61 L N -0.511 120.810 121.223 0.163 0.000 1.990 61 L HA -0.213 4.108 4.340 -0.031 0.000 0.213 61 L C 2.502 179.645 176.870 0.454 0.000 1.072 61 L CA 1.615 56.630 54.840 0.292 0.000 0.755 61 L CB -0.716 41.462 42.059 0.197 0.000 0.889 61 L HN 0.208 nan 8.230 nan 0.000 0.432 62 V N 0.165 120.357 119.914 0.463 0.000 2.287 62 V HA -0.323 3.778 4.120 -0.031 0.000 0.248 62 V C 2.290 178.552 176.094 0.279 0.000 1.053 62 V CA 2.104 64.669 62.300 0.443 0.000 1.027 62 V CB -0.430 31.618 31.823 0.376 0.000 0.646 62 V HN 0.326 nan 8.190 nan 0.000 0.447 63 I N 0.450 121.141 120.570 0.202 0.000 2.179 63 I HA -0.232 3.919 4.170 -0.031 0.000 0.242 63 I C 2.660 178.839 176.117 0.103 0.000 1.088 63 I CA 1.575 62.954 61.300 0.131 0.000 1.357 63 I CB -0.629 37.431 38.000 0.100 0.000 1.051 63 I HN 0.272 nan 8.210 nan 0.000 0.409 64 A N 0.691 123.581 122.820 0.116 0.000 1.902 64 A HA -0.148 4.153 4.320 -0.031 0.000 0.217 64 A C 2.555 180.179 177.584 0.067 0.000 1.181 64 A CA 1.833 53.921 52.037 0.086 0.000 0.623 64 A CB -0.938 18.120 19.000 0.097 0.000 0.818 64 A HN 0.419 nan 8.150 nan 0.000 0.443 65 A N 0.110 122.990 122.820 0.100 0.000 1.865 65 A HA -0.147 4.154 4.320 -0.031 0.000 0.217 65 A C 2.111 179.652 177.584 -0.072 0.000 1.191 65 A CA 1.724 53.765 52.037 0.005 0.000 0.623 65 A CB -0.717 18.272 19.000 -0.019 0.000 0.826 65 A HN 0.499 nan 8.150 nan 0.000 0.444 66 I N -0.211 120.342 120.570 -0.027 0.000 2.286 66 I HA -0.179 3.972 4.170 -0.031 0.000 0.248 66 I C 2.536 178.624 176.117 -0.048 0.000 1.115 66 I CA 1.086 62.345 61.300 -0.069 0.000 1.392 66 I CB -0.437 37.559 38.000 -0.007 0.000 1.065 66 I HN 0.395 nan 8.210 nan 0.000 0.418 67 G N -0.286 108.507 108.800 -0.011 0.000 2.534 67 G HA2 -0.144 3.797 3.960 -0.031 0.000 0.217 67 G HA3 -0.144 3.797 3.960 -0.031 0.000 0.217 67 G C 0.980 175.866 174.900 -0.023 0.000 1.128 67 G CA 0.873 45.967 45.100 -0.012 0.000 0.784 67 G HN 0.498 nan 8.290 nan 0.000 0.542 68 S N -0.671 115.011 115.700 -0.031 0.000 2.665 68 S HA 0.500 4.952 4.470 -0.031 0.000 0.235 68 S C -0.380 174.186 174.600 -0.057 0.000 1.084 68 S CA -0.454 57.726 58.200 -0.033 0.000 1.151 68 S CB 0.670 63.862 63.200 -0.014 0.000 1.151 68 S HN -0.046 nan 8.310 nan 0.000 0.461 69 T N 1.882 116.389 114.554 -0.078 0.000 3.842 69 T HA 0.244 4.575 4.350 -0.031 0.000 0.336 69 T C 0.255 174.893 174.700 -0.103 0.000 0.900 69 T CA -0.474 61.565 62.100 -0.102 0.000 1.022 69 T CB 1.605 70.380 68.868 -0.155 0.000 1.068 69 T HN 0.057 nan 8.240 nan 0.000 0.464 70 Q N 1.289 121.040 119.800 -0.081 0.000 2.124 70 Q HA -0.047 4.274 4.340 -0.031 0.000 0.202 70 Q C 2.390 178.339 176.000 -0.086 0.000 0.977 70 Q CA 1.177 56.936 55.803 -0.074 0.000 0.850 70 Q CB -0.095 28.609 28.738 -0.056 0.000 0.901 70 Q HN 0.354 nan 8.270 nan 0.000 0.429 71 R N 0.478 120.920 120.500 -0.095 0.000 2.113 71 R HA -0.099 4.222 4.340 -0.031 0.000 0.244 71 R C 0.980 177.195 176.300 -0.142 0.000 1.142 71 R CA 1.553 57.589 56.100 -0.108 0.000 0.953 71 R CB -0.627 29.605 30.300 -0.113 0.000 0.860 71 R HN 0.336 nan 8.270 nan 0.000 0.438 72 L N 0.635 121.744 121.223 -0.189 0.000 2.728 72 L HA 0.211 4.533 4.340 -0.031 0.000 0.235 72 L C 0.348 177.105 176.870 -0.189 0.000 1.197 72 L CA 0.060 54.747 54.840 -0.254 0.000 0.992 72 L CB 0.129 41.923 42.059 -0.442 0.000 1.263 72 L HN 0.179 nan 8.230 nan 0.000 0.484 73 Q N 0.598 120.320 119.800 -0.131 0.000 2.399 73 Q HA 0.083 4.404 4.340 -0.031 0.000 0.307 73 Q C 0.667 176.613 176.000 -0.091 0.000 0.933 73 Q CA -0.282 55.459 55.803 -0.103 0.000 0.995 73 Q CB 0.285 28.973 28.738 -0.085 0.000 1.191 73 Q HN 0.363 nan 8.270 nan 0.000 0.426 74 T N -3.390 111.111 114.554 -0.088 0.000 2.734 74 T HA 0.090 4.421 4.350 -0.031 0.000 0.314 74 T C 1.360 176.009 174.700 -0.086 0.000 1.057 74 T CA -0.446 61.617 62.100 -0.062 0.000 1.047 74 T CB 0.833 69.680 68.868 -0.034 0.000 0.991 74 T HN 0.243 nan 8.240 nan 0.000 0.540 75 L N 0.582 121.760 121.223 -0.074 0.000 2.017 75 L HA -0.112 4.209 4.340 -0.031 0.000 0.208 75 L C 3.228 179.946 176.870 -0.253 0.000 1.073 75 L CA 1.707 56.450 54.840 -0.162 0.000 0.745 75 L CB -1.292 40.714 42.059 -0.088 0.000 0.894 75 L HN 0.845 nan 8.230 nan 0.000 0.432 76 T N -0.304 114.223 114.554 -0.044 0.000 2.737 76 T HA -0.183 4.148 4.350 -0.031 0.000 0.269 76 T C 1.617 176.337 174.700 0.033 0.000 1.040 76 T CA 1.554 63.703 62.100 0.080 0.000 1.142 76 T CB -0.299 68.656 68.868 0.146 0.000 0.861 76 T HN 0.283 nan 8.240 nan 0.000 0.456 77 N N 0.853 119.539 118.700 -0.024 0.000 2.459 77 N HA 0.120 4.841 4.740 -0.031 0.000 0.181 77 N C 1.703 177.192 175.510 -0.035 0.000 1.046 77 N CA 0.339 53.387 53.050 -0.003 0.000 0.904 77 N CB -0.385 38.086 38.487 -0.028 0.000 0.964 77 N HN 0.382 nan 8.380 nan 0.000 0.444 78 L N -0.528 120.597 121.223 -0.163 0.000 2.046 78 L HA -0.122 4.199 4.340 -0.031 0.000 0.208 78 L C 1.638 178.455 176.870 -0.088 0.000 1.077 78 L CA 0.979 55.702 54.840 -0.194 0.000 0.747 78 L CB -0.384 41.463 42.059 -0.353 0.000 0.896 78 L HN 0.028 nan 8.230 nan 0.000 0.432 79 F N -0.370 119.626 119.950 0.077 0.000 2.146 79 F HA -0.194 4.311 4.527 -0.037 0.000 0.298 79 F C 2.452 178.314 175.800 0.104 0.000 1.096 79 F CA 0.661 58.715 58.000 0.090 0.000 1.275 79 F CB -0.770 38.274 39.000 0.073 0.000 1.008 79 F HN -0.070 nan 8.300 nan 0.000 0.480 80 I N -0.077 120.644 120.570 0.253 0.000 2.208 80 I HA -0.299 3.853 4.170 -0.031 0.000 0.245 80 I C 2.241 178.470 176.117 0.186 0.000 1.097 80 I CA 1.788 63.202 61.300 0.191 0.000 1.363 80 I CB -1.796 36.250 38.000 0.077 0.000 1.051 80 I HN 0.176 nan 8.210 nan 0.000 0.413 81 T N 0.249 114.890 114.554 0.146 0.000 2.720 81 T HA -0.190 4.141 4.350 -0.031 0.000 0.268 81 T C 2.151 176.958 174.700 0.178 0.000 1.037 81 T CA 1.977 64.159 62.100 0.137 0.000 1.144 81 T CB -0.315 68.601 68.868 0.080 0.000 0.864 81 T HN 0.360 nan 8.240 nan 0.000 0.444 82 S N 0.853 116.689 115.700 0.227 0.000 2.359 82 S HA -0.108 4.343 4.470 -0.031 0.000 0.224 82 S C 2.027 176.863 174.600 0.392 0.000 1.035 82 S CA 0.973 59.378 58.200 0.342 0.000 1.018 82 S CB -0.528 62.940 63.200 0.446 0.000 0.876 82 S HN 0.270 nan 8.310 nan 0.000 0.448 83 L N 2.007 123.408 121.223 0.297 0.000 2.042 83 L HA 0.098 4.420 4.340 -0.031 0.000 0.210 83 L C 2.577 179.599 176.870 0.254 0.000 1.076 83 L CA 2.223 57.208 54.840 0.242 0.000 0.749 83 L CB -1.527 40.650 42.059 0.196 0.000 0.893 83 L HN 0.382 nan 8.230 nan 0.000 0.432 84 A N -1.886 121.082 122.820 0.247 0.000 2.015 84 A HA -0.194 4.108 4.320 -0.031 0.000 0.219 84 A C 2.401 180.102 177.584 0.195 0.000 1.163 84 A CA 1.522 53.693 52.037 0.223 0.000 0.646 84 A CB -1.306 17.829 19.000 0.225 0.000 0.806 84 A HN 0.615 nan 8.150 nan 0.000 0.448 85 C N -1.064 118.355 119.300 0.199 0.000 2.446 85 C HA 0.055 4.497 4.460 -0.031 0.000 0.277 85 C C 3.296 178.421 174.990 0.225 0.000 1.275 85 C CA 0.721 59.828 59.018 0.150 0.000 1.727 85 C CB -1.294 26.481 27.740 0.058 0.000 2.010 85 C HN 0.717 nan 8.230 nan 0.000 0.486 86 A N 0.810 123.867 122.820 0.395 0.000 1.908 86 A HA -0.227 4.074 4.320 -0.031 0.000 0.218 86 A C 1.816 179.556 177.584 0.260 0.000 1.181 86 A CA 2.242 54.544 52.037 0.443 0.000 0.627 86 A CB -0.592 18.626 19.000 0.364 0.000 0.818 86 A HN 0.578 nan 8.150 nan 0.000 0.445 87 D N -0.593 119.938 120.400 0.219 0.000 2.149 87 D HA -0.091 4.531 4.640 -0.031 0.000 0.201 87 D C 1.834 178.214 176.300 0.133 0.000 0.972 87 D CA 0.972 55.077 54.000 0.175 0.000 0.835 87 D CB -0.345 40.559 40.800 0.172 0.000 0.966 87 D HN 0.316 nan 8.370 nan 0.000 0.476 88 L N 1.010 122.310 121.223 0.129 0.000 2.042 88 L HA -0.152 4.170 4.340 -0.031 0.000 0.210 88 L C 2.188 179.107 176.870 0.080 0.000 1.076 88 L CA 1.349 56.245 54.840 0.092 0.000 0.749 88 L CB -0.550 41.558 42.059 0.082 0.000 0.893 88 L HN -0.137 nan 8.230 nan 0.000 0.432 89 V N -1.515 118.461 119.914 0.103 0.000 2.515 89 V HA -0.206 3.896 4.120 -0.031 0.000 0.250 89 V C 2.461 178.600 176.094 0.075 0.000 1.058 89 V CA 1.284 63.642 62.300 0.095 0.000 1.064 89 V CB -0.234 31.669 31.823 0.133 0.000 0.675 89 V HN 0.324 nan 8.190 nan 0.000 0.461 90 V N 0.876 120.830 119.914 0.066 0.000 2.427 90 V HA -0.122 3.979 4.120 -0.031 0.000 0.248 90 V C 2.531 178.621 176.094 -0.007 0.000 1.051 90 V CA 2.065 64.365 62.300 -0.001 0.000 1.048 90 V CB -1.104 30.728 31.823 0.015 0.000 0.666 90 V HN 0.601 nan 8.190 nan 0.000 0.456 91 G N -0.330 108.488 108.800 0.030 0.000 2.394 91 G HA2 -0.113 3.828 3.960 -0.031 0.000 0.214 91 G HA3 -0.113 3.828 3.960 -0.031 0.000 0.214 91 G C 1.526 176.432 174.900 0.011 0.000 1.176 91 G CA 0.564 45.679 45.100 0.025 0.000 0.786 91 G HN 0.465 nan 8.290 nan 0.000 0.533 92 L N -0.743 120.491 121.223 0.018 0.000 2.179 92 L HA 0.253 4.574 4.340 -0.031 0.000 0.208 92 L C 2.476 179.344 176.870 -0.003 0.000 1.096 92 L CA 0.514 55.353 54.840 -0.002 0.000 0.779 92 L CB -0.110 41.955 42.059 0.009 0.000 0.922 92 L HN 0.171 nan 8.230 nan 0.000 0.443 93 L N -2.557 118.706 121.223 0.067 0.000 2.641 93 L HA 0.084 4.405 4.340 -0.031 0.000 0.207 93 L C 2.152 179.224 176.870 0.336 0.000 1.049 93 L CA -0.029 54.930 54.840 0.198 0.000 0.866 93 L CB 0.166 42.362 42.059 0.228 0.000 1.264 93 L HN -0.167 nan 8.230 nan 0.000 0.483 94 V N -0.235 119.794 119.914 0.190 0.000 2.283 94 V HA -0.186 3.915 4.120 -0.031 0.000 0.243 94 V C 2.300 178.505 176.094 0.186 0.000 1.039 94 V CA 1.560 63.984 62.300 0.208 0.000 1.016 94 V CB -0.050 31.660 31.823 -0.188 0.000 0.650 94 V HN 0.141 nan 8.190 nan 0.000 0.449 95 V N 0.171 120.069 119.914 -0.026 0.000 2.379 95 V HA -0.091 4.010 4.120 -0.031 0.000 0.245 95 V C 0.059 176.213 176.094 0.100 0.000 1.044 95 V CA 2.107 64.418 62.300 0.018 0.000 1.036 95 V CB -1.594 30.253 31.823 0.040 0.000 0.664 95 V HN 0.485 nan 8.190 nan 0.000 0.453 96 P HA -0.167 nan 4.420 nan 0.000 0.214 96 P C 1.635 178.816 177.300 -0.199 0.000 1.163 96 P CA 1.673 64.689 63.100 -0.140 0.000 0.889 96 P CB -0.145 31.371 31.700 -0.306 0.000 0.790 97 F N -0.235 119.593 119.950 -0.204 0.000 2.069 97 F HA -0.130 4.378 4.527 -0.032 0.000 0.298 97 F C 2.581 178.172 175.800 -0.349 0.000 1.113 97 F CA 2.153 59.882 58.000 -0.452 0.000 1.214 97 F CB -1.659 36.925 39.000 -0.693 0.000 0.978 97 F HN -0.059 nan 8.300 nan 0.000 0.474 98 G N -0.970 107.848 108.800 0.030 0.000 2.448 98 G HA2 -0.141 3.800 3.960 -0.031 0.000 0.219 98 G HA3 -0.141 3.800 3.960 -0.031 0.000 0.219 98 G C 1.824 176.963 174.900 0.399 0.000 1.127 98 G CA 0.819 46.071 45.100 0.253 0.000 0.766 98 G HN 0.499 nan 8.290 nan 0.000 0.552 99 A N 1.041 124.048 122.820 0.311 0.000 1.855 99 A HA -0.037 4.264 4.320 -0.031 0.000 0.215 99 A C 2.699 180.370 177.584 0.145 0.000 1.191 99 A CA 2.745 54.926 52.037 0.240 0.000 0.613 99 A CB -1.311 17.767 19.000 0.130 0.000 0.829 99 A HN 0.570 nan 8.150 nan 0.000 0.442 100 T N -1.341 113.270 114.554 0.094 0.000 2.737 100 T HA -0.224 4.107 4.350 -0.031 0.000 0.269 100 T C 1.766 176.545 174.700 0.133 0.000 1.040 100 T CA 1.792 63.958 62.100 0.110 0.000 1.142 100 T CB -0.586 68.418 68.868 0.225 0.000 0.861 100 T HN 0.261 nan 8.240 nan 0.000 0.456 101 L N 1.056 122.390 121.223 0.184 0.000 2.005 101 L HA 0.093 4.414 4.340 -0.031 0.000 0.207 101 L C 2.732 179.762 176.870 0.265 0.000 1.072 101 L CA 1.455 56.446 54.840 0.252 0.000 0.744 101 L CB -0.764 41.501 42.059 0.343 0.000 0.895 101 L HN 0.203 nan 8.230 nan 0.000 0.433 102 V N -1.237 118.859 119.914 0.304 0.000 2.343 102 V HA -0.257 3.844 4.120 -0.031 0.000 0.247 102 V C 2.451 178.739 176.094 0.323 0.000 1.051 102 V CA 1.633 64.126 62.300 0.322 0.000 1.036 102 V CB -0.426 31.570 31.823 0.289 0.000 0.654 102 V HN 0.342 nan 8.190 nan 0.000 0.451 103 V N -0.278 119.744 119.914 0.181 0.000 2.283 103 V HA -0.129 3.972 4.120 -0.031 0.000 0.243 103 V C 2.544 178.784 176.094 0.244 0.000 1.039 103 V CA 1.733 64.111 62.300 0.130 0.000 1.016 103 V CB -0.610 31.204 31.823 -0.015 0.000 0.650 103 V HN 0.415 nan 8.190 nan 0.000 0.449 104 R N -0.219 120.372 120.500 0.151 0.000 2.240 104 R HA 0.131 4.453 4.340 -0.031 0.000 0.203 104 R C 1.829 178.195 176.300 0.111 0.000 1.011 104 R CA 0.933 57.096 56.100 0.105 0.000 1.007 104 R CB -0.274 30.039 30.300 0.021 0.000 0.911 104 R HN 0.662 nan 8.270 nan 0.000 0.468 105 G N 0.852 109.744 108.800 0.153 0.000 2.217 105 G HA2 -0.297 3.645 3.960 -0.031 0.000 0.246 105 G HA3 -0.297 3.645 3.960 -0.031 0.000 0.246 105 G C 0.383 175.357 174.900 0.125 0.000 0.990 105 G CA 0.713 45.891 45.100 0.130 0.000 0.627 105 G HN 0.566 nan 8.290 nan 0.000 0.522 106 T N -3.730 110.893 114.554 0.117 0.000 2.787 106 T HA 0.535 4.866 4.350 -0.031 0.000 0.297 106 T C -0.860 173.947 174.700 0.179 0.000 1.221 106 T CA -0.302 61.887 62.100 0.149 0.000 1.006 106 T CB 1.979 70.906 68.868 0.098 0.000 1.328 106 T HN 0.895 nan 8.240 nan 0.000 0.509 107 W N 2.381 123.701 121.300 0.034 0.000 2.335 107 W HA 0.418 5.059 4.660 -0.032 0.000 0.306 107 W C -0.430 176.025 176.519 -0.106 0.000 1.216 107 W CA -0.934 56.428 57.345 0.028 0.000 1.237 107 W CB 0.658 30.177 29.460 0.099 0.000 1.243 107 W HN 0.685 nan 8.180 nan 0.000 0.493 108 L N 5.615 126.310 121.223 -0.881 0.000 2.640 108 L HA 0.063 4.384 4.340 -0.031 0.000 0.230 108 L C 0.580 176.844 176.870 -1.010 0.000 1.123 108 L CA 0.251 54.493 54.840 -0.997 0.000 0.900 108 L CB -0.101 41.173 42.059 -1.308 0.000 1.146 108 L HN 0.496 nan 8.230 nan 0.000 0.484 109 W N 0.334 121.301 121.300 -0.555 0.000 3.005 109 W HA 0.554 5.196 4.660 -0.030 0.000 0.374 109 W C 1.124 177.802 176.519 0.266 0.000 1.076 109 W CA 0.033 57.272 57.345 -0.177 0.000 1.794 109 W CB 0.345 29.614 29.460 -0.318 0.000 1.113 109 W HN 0.057 nan 8.180 nan 0.000 0.584 110 G N 0.600 109.720 108.800 0.534 0.000 2.781 110 G HA2 -0.267 3.675 3.960 -0.031 0.000 0.683 110 G HA3 -0.267 3.675 3.960 -0.031 0.000 0.683 110 G C 0.665 175.862 174.900 0.495 0.000 1.390 110 G CA -0.302 45.077 45.100 0.465 0.000 0.850 110 G HN -0.039 nan 8.290 nan 0.000 0.557 111 S N -0.567 115.331 115.700 0.331 0.000 2.359 111 S HA -0.146 4.305 4.470 -0.031 0.000 0.222 111 S C 2.042 176.790 174.600 0.246 0.000 1.038 111 S CA 2.562 60.912 58.200 0.250 0.000 1.051 111 S CB -0.381 62.955 63.200 0.226 0.000 0.944 111 S HN 0.945 nan 8.310 nan 0.000 0.433 112 F N 1.964 122.016 119.950 0.170 0.000 2.102 112 F HA -0.030 4.478 4.527 -0.032 0.000 0.298 112 F C 1.887 177.764 175.800 0.128 0.000 1.105 112 F CA 1.307 59.388 58.000 0.136 0.000 1.239 112 F CB -0.369 38.707 39.000 0.127 0.000 0.991 112 F HN 0.111 nan 8.300 nan 0.000 0.474 113 L N -0.516 120.822 121.223 0.191 0.000 2.141 113 L HA -0.245 4.077 4.340 -0.031 0.000 0.209 113 L C 2.820 179.714 176.870 0.040 0.000 1.094 113 L CA 1.268 56.155 54.840 0.080 0.000 0.763 113 L CB -0.910 41.343 42.059 0.324 0.000 0.908 113 L HN 0.496 nan 8.230 nan 0.000 0.437 114 c N 0.535 119.147 118.600 0.021 0.000 2.432 114 c HA -0.164 4.388 4.570 -0.031 0.000 0.277 114 c C 2.531 176.400 174.090 -0.368 0.000 1.249 114 c CA 1.086 57.104 56.329 -0.519 0.000 1.725 114 c CB -0.507 41.538 42.510 -0.776 0.000 2.028 114 c HN 0.517 nan 8.230 nan 0.000 0.477 115 E N 0.079 120.095 120.200 -0.306 0.000 2.047 115 E HA -0.205 4.127 4.350 -0.031 0.000 0.191 115 E C 1.991 178.300 176.600 -0.485 0.000 0.987 115 E CA 1.436 57.614 56.400 -0.371 0.000 0.799 115 E CB -0.345 29.230 29.700 -0.208 0.000 0.752 115 E HN 0.653 nan 8.360 nan 0.000 0.449 116 L N 0.230 121.143 121.223 -0.516 0.000 2.083 116 L HA -0.143 4.178 4.340 -0.031 0.000 0.209 116 L C 2.042 178.693 176.870 -0.365 0.000 1.083 116 L CA 1.558 56.115 54.840 -0.471 0.000 0.752 116 L CB -0.372 41.361 42.059 -0.543 0.000 0.899 116 L HN 0.277 nan 8.230 nan 0.000 0.433 117 W N 0.362 121.355 121.300 -0.511 0.000 2.333 117 W HA -0.224 4.417 4.660 -0.031 0.000 0.316 117 W C 2.326 178.563 176.519 -0.470 0.000 1.215 117 W CA 2.561 59.627 57.345 -0.464 0.000 1.278 117 W CB -0.885 28.313 29.460 -0.437 0.000 1.154 117 W HN 0.094 nan 8.180 nan 0.000 0.486 118 T N 0.512 114.534 114.554 -0.888 0.000 2.665 118 T HA -0.260 4.072 4.350 -0.031 0.000 0.268 118 T C 1.956 176.060 174.700 -0.994 0.000 1.035 118 T CA 2.215 63.591 62.100 -1.206 0.000 1.151 118 T CB -0.882 67.239 68.868 -1.245 0.000 0.862 118 T HN 0.162 nan 8.240 nan 0.000 0.438 119 S N 1.436 116.618 115.700 -0.863 0.000 2.359 119 S HA -0.074 4.377 4.470 -0.031 0.000 0.222 119 S C 2.057 176.173 174.600 -0.806 0.000 1.038 119 S CA 1.183 58.797 58.200 -0.977 0.000 1.051 119 S CB -0.644 61.705 63.200 -1.418 0.000 0.944 119 S HN 0.372 nan 8.310 nan 0.000 0.433 120 L N 1.249 122.121 121.223 -0.584 0.000 2.079 120 L HA -0.177 4.144 4.340 -0.031 0.000 0.210 120 L C 2.488 179.177 176.870 -0.303 0.000 1.081 120 L CA 1.418 56.090 54.840 -0.280 0.000 0.752 120 L CB -0.713 41.276 42.059 -0.116 0.000 0.896 120 L HN 0.309 nan 8.230 nan 0.000 0.433 121 D N 0.287 120.382 120.400 -0.508 0.000 2.087 121 D HA -0.162 4.459 4.640 -0.031 0.000 0.192 121 D C 2.124 178.219 176.300 -0.342 0.000 0.993 121 D CA 1.514 55.234 54.000 -0.466 0.000 0.828 121 D CB -0.042 40.316 40.800 -0.738 0.000 0.968 121 D HN 0.042 nan 8.370 nan 0.000 0.448 122 V N 0.827 120.496 119.914 -0.408 0.000 2.392 122 V HA -0.213 3.888 4.120 -0.031 0.000 0.249 122 V C 2.690 178.664 176.094 -0.200 0.000 1.059 122 V CA 1.558 63.697 62.300 -0.268 0.000 1.051 122 V CB -0.677 31.004 31.823 -0.237 0.000 0.658 122 V HN 0.256 nan 8.190 nan 0.000 0.455 123 L N -0.119 120.981 121.223 -0.204 0.000 2.042 123 L HA -0.198 4.123 4.340 -0.031 0.000 0.210 123 L C 2.376 179.194 176.870 -0.087 0.000 1.076 123 L CA 2.277 57.075 54.840 -0.070 0.000 0.749 123 L CB -0.829 41.292 42.059 0.104 0.000 0.893 123 L HN 0.345 nan 8.230 nan 0.000 0.432 124 C N -1.688 117.574 119.300 -0.063 0.000 2.453 124 C HA -0.103 4.338 4.460 -0.031 0.000 0.277 124 C C 2.700 177.645 174.990 -0.075 0.000 1.262 124 C CA 0.874 59.879 59.018 -0.022 0.000 1.718 124 C CB -0.768 26.999 27.740 0.045 0.000 2.031 124 C HN 0.512 nan 8.230 nan 0.000 0.480 125 V N 0.736 120.572 119.914 -0.131 0.000 2.392 125 V HA -0.232 3.869 4.120 -0.031 0.000 0.249 125 V C 2.423 178.424 176.094 -0.156 0.000 1.059 125 V CA 2.576 64.748 62.300 -0.214 0.000 1.051 125 V CB -1.288 30.221 31.823 -0.522 0.000 0.658 125 V HN 0.616 nan 8.190 nan 0.000 0.455 126 T N 0.419 114.863 114.554 -0.184 0.000 2.737 126 T HA -0.075 4.257 4.350 -0.031 0.000 0.265 126 T C 2.099 176.626 174.700 -0.288 0.000 1.038 126 T CA 1.525 63.505 62.100 -0.199 0.000 1.144 126 T CB -0.411 68.360 68.868 -0.162 0.000 0.866 126 T HN 0.567 nan 8.240 nan 0.000 0.434 127 A N 1.279 123.854 122.820 -0.408 0.000 1.972 127 A HA -0.067 4.234 4.320 -0.031 0.000 0.219 127 A C 2.594 179.896 177.584 -0.469 0.000 1.169 127 A CA 1.785 53.421 52.037 -0.667 0.000 0.635 127 A CB -0.798 17.396 19.000 -1.344 0.000 0.810 127 A HN 0.417 nan 8.150 nan 0.000 0.446 128 S N -0.586 114.930 115.700 -0.305 0.000 2.356 128 S HA -0.138 4.313 4.470 -0.031 0.000 0.223 128 S C 1.856 176.158 174.600 -0.497 0.000 1.032 128 S CA 1.518 59.559 58.200 -0.265 0.000 1.005 128 S CB -0.349 62.834 63.200 -0.027 0.000 0.867 128 S HN 0.557 nan 8.310 nan 0.000 0.449 129 I N 1.790 122.064 120.570 -0.494 0.000 2.500 129 I HA -0.033 4.118 4.170 -0.031 0.000 0.252 129 I C 1.949 177.840 176.117 -0.377 0.000 1.142 129 I CA 1.257 62.228 61.300 -0.547 0.000 1.451 129 I CB -0.331 37.474 38.000 -0.325 0.000 1.093 129 I HN 0.221 nan 8.210 nan 0.000 0.430 130 E N -0.567 119.437 120.200 -0.325 0.000 2.152 130 E HA -0.154 4.177 4.350 -0.031 0.000 0.192 130 E C 1.947 178.380 176.600 -0.279 0.000 0.983 130 E CA 1.593 57.824 56.400 -0.281 0.000 0.818 130 E CB -0.088 29.450 29.700 -0.269 0.000 0.758 130 E HN 0.474 nan 8.360 nan 0.000 0.467 131 T N 1.487 115.866 114.554 -0.291 0.000 2.777 131 T HA -0.073 4.259 4.350 -0.031 0.000 0.266 131 T C 1.940 176.503 174.700 -0.229 0.000 1.040 131 T CA 0.618 62.580 62.100 -0.231 0.000 1.141 131 T CB -0.130 68.659 68.868 -0.132 0.000 0.868 131 T HN 0.092 nan 8.240 nan 0.000 0.444 132 L N 0.406 121.475 121.223 -0.256 0.000 2.127 132 L HA -0.153 4.168 4.340 -0.031 0.000 0.211 132 L C 2.843 179.598 176.870 -0.193 0.000 1.089 132 L CA 0.794 55.500 54.840 -0.224 0.000 0.757 132 L CB -0.717 41.152 42.059 -0.318 0.000 0.899 132 L HN 0.398 nan 8.230 nan 0.000 0.434 133 C N -1.003 118.166 119.300 -0.218 0.000 2.453 133 C HA -0.122 4.320 4.460 -0.031 0.000 0.277 133 C C 2.829 177.708 174.990 -0.184 0.000 1.262 133 C CA 0.572 59.483 59.018 -0.179 0.000 1.718 133 C CB -0.361 27.271 27.740 -0.180 0.000 2.031 133 C HN 0.339 nan 8.230 nan 0.000 0.480 134 V N 1.049 120.805 119.914 -0.263 0.000 2.282 134 V HA -0.281 3.820 4.120 -0.031 0.000 0.249 134 V C 2.097 177.973 176.094 -0.363 0.000 1.057 134 V CA 2.388 64.460 62.300 -0.380 0.000 1.032 134 V CB -0.594 30.861 31.823 -0.614 0.000 0.645 134 V HN 0.533 nan 8.190 nan 0.000 0.447 135 I N 0.209 120.599 120.570 -0.300 0.000 2.163 135 I HA -0.286 3.865 4.170 -0.031 0.000 0.243 135 I C 2.633 178.736 176.117 -0.023 0.000 1.085 135 I CA 1.703 62.944 61.300 -0.099 0.000 1.347 135 I CB -0.571 37.427 38.000 -0.002 0.000 1.044 135 I HN 0.306 nan 8.210 nan 0.000 0.408 136 A N 0.605 123.399 122.820 -0.042 0.000 1.933 136 A HA -0.160 4.141 4.320 -0.031 0.000 0.218 136 A C 2.292 179.894 177.584 0.029 0.000 1.175 136 A CA 1.448 53.483 52.037 -0.003 0.000 0.628 136 A CB -0.762 18.224 19.000 -0.023 0.000 0.814 136 A HN 0.398 nan 8.150 nan 0.000 0.444 137 I N -0.509 120.059 120.570 -0.004 0.000 2.202 137 I HA -0.239 3.912 4.170 -0.031 0.000 0.242 137 I C 2.301 178.489 176.117 0.118 0.000 1.091 137 I CA 1.819 63.149 61.300 0.049 0.000 1.368 137 I CB -0.435 37.563 38.000 -0.003 0.000 1.058 137 I HN 0.417 nan 8.210 nan 0.000 0.410 138 D N 0.786 121.242 120.400 0.093 0.000 2.133 138 D HA -0.240 4.382 4.640 -0.031 0.000 0.192 138 D C 2.330 178.684 176.300 0.090 0.000 1.001 138 D CA 1.562 55.687 54.000 0.208 0.000 0.844 138 D CB 0.129 41.105 40.800 0.294 0.000 0.944 138 D HN 0.027 nan 8.370 nan 0.000 0.447 139 R N -0.758 119.775 120.500 0.055 0.000 2.092 139 R HA -0.130 4.191 4.340 -0.031 0.000 0.231 139 R C 2.280 178.565 176.300 -0.025 0.000 1.119 139 R CA 0.923 57.012 56.100 -0.018 0.000 0.970 139 R CB -1.280 29.030 30.300 0.018 0.000 0.864 139 R HN 0.449 nan 8.270 nan 0.000 0.440 140 Y N 1.326 121.590 120.300 -0.059 0.000 2.128 140 Y HA -0.226 4.303 4.550 -0.034 0.000 0.284 140 Y C 2.222 178.091 175.900 -0.051 0.000 1.154 140 Y CA 1.411 59.480 58.100 -0.050 0.000 1.149 140 Y CB -0.390 38.056 38.460 -0.024 0.000 0.976 140 Y HN -0.058 nan 8.280 nan 0.000 0.505 141 L N 0.186 121.446 121.223 0.061 0.000 1.994 141 L HA -0.165 4.156 4.340 -0.031 0.000 0.208 141 L C 2.573 179.333 176.870 -0.184 0.000 1.071 141 L CA 2.078 56.935 54.840 0.028 0.000 0.745 141 L CB -1.048 41.168 42.059 0.263 0.000 0.892 141 L HN 0.288 nan 8.230 nan 0.000 0.431 142 A N -1.284 121.207 122.820 -0.548 0.000 2.070 142 A HA -0.168 4.133 4.320 -0.031 0.000 0.220 142 A C 2.291 179.641 177.584 -0.390 0.000 1.159 142 A CA 1.840 53.317 52.037 -0.932 0.000 0.656 142 A CB -0.696 17.532 19.000 -1.287 0.000 0.800 142 A HN 0.530 nan 8.150 nan 0.000 0.453 143 I N -1.130 119.263 120.570 -0.295 0.000 3.526 143 I HA -0.055 4.097 4.170 -0.031 0.000 0.294 143 I C 2.033 178.023 176.117 -0.211 0.000 1.229 143 I CA 1.571 62.743 61.300 -0.214 0.000 1.408 143 I CB 0.431 38.317 38.000 -0.190 0.000 1.127 143 I HN 0.466 nan 8.210 nan 0.000 0.439 144 T N -3.932 110.449 114.554 -0.288 0.000 3.010 144 T HA 0.224 4.555 4.350 -0.031 0.000 0.257 144 T C 0.633 175.257 174.700 -0.126 0.000 1.020 144 T CA -0.027 61.925 62.100 -0.247 0.000 0.938 144 T CB 0.167 68.788 68.868 -0.413 0.000 1.049 144 T HN 0.111 nan 8.240 nan 0.000 0.522 145 S N 2.125 117.778 115.700 -0.078 0.000 2.694 145 S HA 0.328 4.779 4.470 -0.031 0.000 0.232 145 S C -2.163 172.497 174.600 0.098 0.000 1.017 145 S CA -0.803 57.416 58.200 0.032 0.000 1.139 145 S CB 1.118 64.352 63.200 0.057 0.000 1.247 145 S HN 0.211 nan 8.310 nan 0.000 0.452 146 P HA -0.166 nan 4.420 nan 0.000 0.218 146 P C 1.122 178.550 177.300 0.213 0.000 1.146 146 P CA 0.993 64.165 63.100 0.121 0.000 0.820 146 P CB 0.017 31.764 31.700 0.079 0.000 0.778 147 F N 0.997 120.986 119.950 0.064 0.000 2.118 147 F HA -0.008 4.511 4.527 -0.014 0.000 0.293 147 F C 2.421 178.261 175.800 0.066 0.000 1.102 147 F CA 1.113 59.147 58.000 0.057 0.000 1.247 147 F CB -0.399 38.620 39.000 0.031 0.000 1.017 147 F HN -0.326 nan 8.300 nan 0.000 0.475 148 R N -0.544 119.972 120.500 0.027 0.000 2.083 148 R HA -0.237 4.084 4.340 -0.031 0.000 0.237 148 R C 2.177 178.445 176.300 -0.053 0.000 1.137 148 R CA 1.829 57.897 56.100 -0.054 0.000 0.951 148 R CB -1.647 28.689 30.300 0.059 0.000 0.851 148 R HN 0.454 nan 8.270 nan 0.000 0.434 149 Y N 2.031 122.289 120.300 -0.069 0.000 2.151 149 Y HA -0.352 4.194 4.550 -0.007 0.000 0.284 149 Y C 2.699 178.552 175.900 -0.080 0.000 1.166 149 Y CA 2.422 60.494 58.100 -0.047 0.000 1.163 149 Y CB -0.292 38.161 38.460 -0.012 0.000 0.974 149 Y HN 0.107 nan 8.280 nan 0.000 0.511 150 Q N 0.449 120.211 119.800 -0.064 0.000 2.050 150 Q HA -0.166 4.155 4.340 -0.031 0.000 0.202 150 Q C 2.094 177.936 176.000 -0.263 0.000 0.980 150 Q CA 2.750 58.461 55.803 -0.154 0.000 0.840 150 Q CB -0.644 28.053 28.738 -0.068 0.000 0.898 150 Q HN 0.492 nan 8.270 nan 0.000 0.424 151 S N -0.572 114.924 115.700 -0.339 0.000 2.522 151 S HA 0.047 4.499 4.470 -0.031 0.000 0.227 151 S C 1.755 176.222 174.600 -0.221 0.000 0.986 151 S CA 0.670 58.691 58.200 -0.299 0.000 0.929 151 S CB -0.048 62.915 63.200 -0.394 0.000 0.769 151 S HN 0.344 nan 8.310 nan 0.000 0.529 152 L N 0.048 121.132 121.223 -0.232 0.000 2.189 152 L HA 0.274 4.596 4.340 -0.031 0.000 0.199 152 L C 1.073 177.814 176.870 -0.214 0.000 1.074 152 L CA 0.495 55.225 54.840 -0.184 0.000 0.783 152 L CB -0.131 41.847 42.059 -0.135 0.000 0.955 152 L HN 0.289 nan 8.230 nan 0.000 0.460 153 M N 1.615 120.996 119.600 -0.365 0.000 2.220 153 M HA 0.133 4.595 4.480 -0.031 0.000 0.343 153 M C 0.166 176.318 176.300 -0.247 0.000 1.470 153 M CA 0.416 55.501 55.300 -0.358 0.000 1.161 153 M CB 0.198 32.378 32.600 -0.701 0.000 1.737 153 M HN 0.238 nan 8.290 nan 0.000 0.464 154 T N 0.773 115.238 114.554 -0.149 0.000 2.883 154 T HA 0.553 4.884 4.350 -0.031 0.000 0.284 154 T C 1.124 175.769 174.700 -0.091 0.000 1.041 154 T CA -0.861 61.173 62.100 -0.111 0.000 1.007 154 T CB 2.099 70.915 68.868 -0.086 0.000 1.220 154 T HN 0.660 nan 8.240 nan 0.000 0.552 155 R N -0.239 120.213 120.500 -0.080 0.000 2.062 155 R HA 0.089 4.410 4.340 -0.031 0.000 0.229 155 R C 2.742 179.007 176.300 -0.059 0.000 1.128 155 R CA 1.242 57.295 56.100 -0.079 0.000 0.960 155 R CB -0.880 29.379 30.300 -0.070 0.000 0.855 155 R HN 0.793 nan 8.270 nan 0.000 0.432 156 A N 1.183 123.976 122.820 -0.044 0.000 1.978 156 A HA -0.177 4.124 4.320 -0.031 0.000 0.220 156 A C 2.041 179.617 177.584 -0.014 0.000 1.170 156 A CA 1.270 53.291 52.037 -0.028 0.000 0.636 156 A CB -0.318 18.666 19.000 -0.026 0.000 0.810 156 A HN 0.223 nan 8.150 nan 0.000 0.448 157 R N -1.024 119.466 120.500 -0.017 0.000 2.127 157 R HA 0.089 4.410 4.340 -0.031 0.000 0.217 157 R C 2.436 178.764 176.300 0.048 0.000 1.074 157 R CA 0.907 57.011 56.100 0.007 0.000 0.991 157 R CB -0.312 29.983 30.300 -0.010 0.000 0.895 157 R HN 0.492 nan 8.270 nan 0.000 0.450 158 A N 1.413 124.243 122.820 0.018 0.000 1.969 158 A HA -0.140 4.161 4.320 -0.031 0.000 0.218 158 A C 1.881 179.503 177.584 0.062 0.000 1.169 158 A CA 1.136 53.191 52.037 0.030 0.000 0.635 158 A CB -0.168 18.703 19.000 -0.215 0.000 0.810 158 A HN 0.147 nan 8.150 nan 0.000 0.445 159 K N -0.413 119.999 120.400 0.019 0.000 2.026 159 K HA -0.085 4.216 4.320 -0.031 0.000 0.208 159 K C 1.915 178.564 176.600 0.082 0.000 1.048 159 K CA 1.481 57.793 56.287 0.041 0.000 0.929 159 K CB -0.328 32.177 32.500 0.008 0.000 0.713 159 K HN 0.312 nan 8.250 nan 0.000 0.439 160 V N 1.865 121.821 119.914 0.071 0.000 2.295 160 V HA -0.275 3.827 4.120 -0.031 0.000 0.246 160 V C 2.200 178.359 176.094 0.108 0.000 1.049 160 V CA 1.695 64.038 62.300 0.072 0.000 1.024 160 V CB -0.399 31.453 31.823 0.048 0.000 0.648 160 V HN 0.280 nan 8.190 nan 0.000 0.447 161 I N -0.289 120.368 120.570 0.145 0.000 2.113 161 I HA -0.335 3.817 4.170 -0.031 0.000 0.242 161 I C 2.328 178.563 176.117 0.196 0.000 1.064 161 I CA 2.120 63.522 61.300 0.170 0.000 1.320 161 I CB -0.442 37.714 38.000 0.261 0.000 1.028 161 I HN 0.225 nan 8.210 nan 0.000 0.406 162 I N -0.032 120.713 120.570 0.292 0.000 2.208 162 I HA -0.361 3.790 4.170 -0.031 0.000 0.245 162 I C 2.618 178.949 176.117 0.356 0.000 1.097 162 I CA 1.438 62.944 61.300 0.343 0.000 1.363 162 I CB -0.377 37.829 38.000 0.345 0.000 1.051 162 I HN 0.406 nan 8.210 nan 0.000 0.413 163 C N -0.185 119.255 119.300 0.233 0.000 2.446 163 C HA -0.122 4.319 4.460 -0.031 0.000 0.277 163 C C 2.964 178.065 174.990 0.185 0.000 1.275 163 C CA 1.299 60.441 59.018 0.206 0.000 1.727 163 C CB -1.140 26.664 27.740 0.107 0.000 2.010 163 C HN 0.502 nan 8.230 nan 0.000 0.486 164 T N 1.089 115.719 114.554 0.127 0.000 2.720 164 T HA -0.155 4.176 4.350 -0.031 0.000 0.268 164 T C 1.842 176.579 174.700 0.062 0.000 1.037 164 T CA 1.627 63.775 62.100 0.079 0.000 1.144 164 T CB -0.325 68.573 68.868 0.051 0.000 0.864 164 T HN 0.370 nan 8.240 nan 0.000 0.444 165 V N -0.274 119.675 119.914 0.058 0.000 2.295 165 V HA -0.173 3.928 4.120 -0.031 0.000 0.246 165 V C 2.093 178.127 176.094 -0.099 0.000 1.049 165 V CA 1.492 63.757 62.300 -0.057 0.000 1.024 165 V CB -0.706 31.045 31.823 -0.120 0.000 0.648 165 V HN 0.602 nan 8.190 nan 0.000 0.447 166 W N -0.086 121.221 121.300 0.011 0.000 2.402 166 W HA -0.027 4.611 4.660 -0.036 0.000 0.286 166 W C 2.531 179.056 176.519 0.010 0.000 1.221 166 W CA 1.366 58.719 57.345 0.014 0.000 1.257 166 W CB -0.506 28.965 29.460 0.018 0.000 1.120 166 W HN 0.199 nan 8.180 nan 0.000 0.551 167 A N 0.259 123.191 122.820 0.187 0.000 1.854 167 A HA -0.141 4.160 4.320 -0.031 0.000 0.214 167 A C 1.858 179.481 177.584 0.065 0.000 1.192 167 A CA 1.555 53.656 52.037 0.108 0.000 0.611 167 A CB -0.967 18.080 19.000 0.079 0.000 0.832 167 A HN 0.214 nan 8.150 nan 0.000 0.442 168 I N 0.032 120.621 120.570 0.032 0.000 2.194 168 I HA -0.284 3.867 4.170 -0.031 0.000 0.246 168 I C 2.696 178.811 176.117 -0.004 0.000 1.093 168 I CA 1.647 62.949 61.300 0.004 0.000 1.355 168 I CB -0.295 37.688 38.000 -0.028 0.000 1.046 168 I HN 0.234 nan 8.210 nan 0.000 0.413 169 S N 0.404 116.082 115.700 -0.038 0.000 2.368 169 S HA -0.109 4.342 4.470 -0.031 0.000 0.224 169 S C 2.207 176.837 174.600 0.051 0.000 1.029 169 S CA 1.269 59.433 58.200 -0.060 0.000 0.988 169 S CB -0.280 62.792 63.200 -0.212 0.000 0.838 169 S HN 0.552 nan 8.310 nan 0.000 0.462 170 A N 1.145 124.041 122.820 0.126 0.000 1.968 170 A HA 0.030 4.332 4.320 -0.031 0.000 0.217 170 A C 2.063 179.761 177.584 0.191 0.000 1.169 170 A CA 1.004 53.180 52.037 0.232 0.000 0.638 170 A CB -0.593 18.494 19.000 0.144 0.000 0.812 170 A HN 0.409 nan 8.150 nan 0.000 0.446 171 L N -0.188 121.099 121.223 0.106 0.000 1.989 171 L HA -0.093 4.228 4.340 -0.031 0.000 0.211 171 L C 2.242 179.173 176.870 0.101 0.000 1.071 171 L CA 2.002 56.893 54.840 0.086 0.000 0.749 171 L CB -0.562 41.534 42.059 0.062 0.000 0.890 171 L HN 0.127 nan 8.230 nan 0.000 0.431 172 V N -0.528 119.437 119.914 0.086 0.000 3.217 172 V HA -0.104 3.997 4.120 -0.031 0.000 0.264 172 V C 2.244 178.395 176.094 0.095 0.000 1.135 172 V CA 1.291 63.642 62.300 0.086 0.000 1.142 172 V CB -0.421 31.425 31.823 0.039 0.000 0.754 172 V HN 0.782 nan 8.190 nan 0.000 0.484 173 S N -1.978 113.775 115.700 0.088 0.000 2.807 173 S HA 0.115 4.566 4.470 -0.031 0.000 0.247 173 S C 1.738 176.307 174.600 -0.052 0.000 1.078 173 S CA 0.165 58.377 58.200 0.019 0.000 0.867 173 S CB -0.445 62.723 63.200 -0.054 0.000 0.797 173 S HN 0.303 nan 8.310 nan 0.000 0.515 174 F N 2.223 122.145 119.950 -0.047 0.000 2.060 174 F HA 0.149 4.657 4.527 -0.031 0.000 0.295 174 F C 2.474 178.205 175.800 -0.115 0.000 1.120 174 F CA 1.094 59.042 58.000 -0.086 0.000 1.205 174 F CB -0.400 38.560 39.000 -0.067 0.000 0.986 174 F HN 0.147 nan 8.300 nan 0.000 0.470 175 L N 0.680 121.958 121.223 0.092 0.000 1.990 175 L HA -0.181 4.140 4.340 -0.031 0.000 0.213 175 L C -0.454 176.229 176.870 -0.312 0.000 1.072 175 L CA 2.569 57.344 54.840 -0.109 0.000 0.755 175 L CB -2.322 39.668 42.059 -0.115 0.000 0.889 175 L HN 0.054 nan 8.230 nan 0.000 0.432 176 P HA -0.088 nan 4.420 nan 0.000 0.221 176 P C 2.008 179.300 177.300 -0.014 0.000 1.150 176 P CA 1.172 64.195 63.100 -0.129 0.000 0.800 176 P CB 0.160 32.142 31.700 0.470 0.000 0.787 177 I N -0.658 119.896 120.570 -0.027 0.000 2.277 177 I HA -0.153 3.999 4.170 -0.031 0.000 0.243 177 I C 2.324 178.374 176.117 -0.111 0.000 1.094 177 I CA 1.320 62.589 61.300 -0.053 0.000 1.393 177 I CB -0.556 37.250 38.000 -0.324 0.000 1.078 177 I HN -0.064 nan 8.210 nan 0.000 0.417 178 M N -0.897 118.578 119.600 -0.209 0.000 2.476 178 M HA -0.038 4.423 4.480 -0.031 0.000 0.262 178 M C 1.748 177.793 176.300 -0.427 0.000 1.079 178 M CA 1.586 56.724 55.300 -0.269 0.000 1.104 178 M CB -0.235 32.318 32.600 -0.078 0.000 1.409 178 M HN 0.122 nan 8.290 nan 0.000 0.467 179 M N -0.080 119.251 119.600 -0.448 0.000 2.494 179 M HA 0.112 4.573 4.480 -0.031 0.000 0.232 179 M C -0.221 175.881 176.300 -0.329 0.000 1.137 179 M CA 0.213 55.221 55.300 -0.488 0.000 1.012 179 M CB -0.369 31.720 32.600 -0.851 0.000 1.567 179 M HN 0.429 nan 8.290 nan 0.000 0.486 180 H N -2.817 116.181 119.070 -0.120 0.000 2.958 180 H HA -0.213 4.324 4.556 -0.031 0.000 0.274 180 H C 0.421 175.603 175.328 -0.243 0.000 1.184 180 H CA 0.951 56.814 56.048 -0.308 0.000 1.143 180 H CB -1.932 27.636 29.762 -0.323 0.000 1.297 180 H HN 0.556 nan 8.280 nan 0.000 0.356 181 W N 0.887 122.148 121.300 -0.065 0.000 2.468 181 W HA -0.097 4.543 4.660 -0.032 0.000 0.262 181 W C 2.182 178.649 176.519 -0.086 0.000 1.241 181 W CA 1.009 58.342 57.345 -0.019 0.000 1.232 181 W CB -0.916 28.616 29.460 0.120 0.000 1.124 181 W HN 0.625 nan 8.180 nan 0.000 0.597 182 W N 0.850 122.059 121.300 -0.153 0.000 2.905 182 W HA 0.190 4.831 4.660 -0.031 0.000 0.251 182 W C 0.516 176.913 176.519 -0.204 0.000 1.305 182 W CA -0.231 56.788 57.345 -0.543 0.000 1.465 182 W CB -1.002 27.833 29.460 -1.041 0.000 1.122 182 W HN -0.286 nan 8.180 nan 0.000 0.659 183 R N 1.761 121.799 120.500 -0.770 0.000 2.679 183 R HA 0.152 4.473 4.340 -0.031 0.000 0.269 183 R C -0.758 175.463 176.300 -0.132 0.000 1.076 183 R CA 0.017 55.718 56.100 -0.665 0.000 1.160 183 R CB 0.580 30.393 30.300 -0.812 0.000 1.054 183 R HN -0.152 nan 8.270 nan 0.000 0.507 184 D N -0.429 120.016 120.400 0.075 0.000 2.493 184 D HA 0.126 4.747 4.640 -0.031 0.000 0.239 184 D C -0.094 176.208 176.300 0.002 0.000 1.049 184 D CA -0.510 53.508 54.000 0.031 0.000 1.008 184 D CB 1.775 42.590 40.800 0.024 0.000 1.398 184 D HN 0.459 nan 8.370 nan 0.000 0.513 185 E N -0.263 119.918 120.200 -0.031 0.000 2.431 185 E HA 0.078 4.410 4.350 -0.031 0.000 0.200 185 E C -0.430 176.130 176.600 -0.066 0.000 0.995 185 E CA -0.174 56.200 56.400 -0.043 0.000 0.915 185 E CB 0.299 29.980 29.700 -0.032 0.000 0.930 185 E HN 0.474 nan 8.360 nan 0.000 0.496 186 D N 0.873 121.229 120.400 -0.074 0.000 2.567 186 D HA -0.118 4.503 4.640 -0.031 0.000 0.228 186 D C -1.327 174.911 176.300 -0.103 0.000 1.185 186 D CA -0.369 53.584 54.000 -0.079 0.000 0.874 186 D CB 0.919 41.672 40.800 -0.079 0.000 1.219 186 D HN 0.015 nan 8.370 nan 0.000 0.494 187 P HA -0.239 nan 4.420 nan 0.000 0.214 187 P C 1.278 178.518 177.300 -0.101 0.000 1.162 187 P CA 1.272 64.325 63.100 -0.078 0.000 0.879 187 P CB -0.020 31.650 31.700 -0.050 0.000 0.786 188 Q N 0.484 120.232 119.800 -0.087 0.000 2.096 188 Q HA -0.247 4.074 4.340 -0.031 0.000 0.208 188 Q C 2.120 178.020 176.000 -0.167 0.000 0.993 188 Q CA 2.645 58.395 55.803 -0.088 0.000 0.862 188 Q CB -0.748 27.959 28.738 -0.052 0.000 0.915 188 Q HN 0.127 nan 8.270 nan 0.000 0.416 189 A N 0.711 123.381 122.820 -0.250 0.000 1.883 189 A HA -0.167 4.135 4.320 -0.031 0.000 0.217 189 A C 2.125 179.166 177.584 -0.905 0.000 1.186 189 A CA 1.564 53.279 52.037 -0.538 0.000 0.624 189 A CB -0.731 17.992 19.000 -0.460 0.000 0.822 189 A HN 0.457 nan 8.150 nan 0.000 0.444 190 L N -0.896 120.004 121.223 -0.539 0.000 2.156 190 L HA -0.124 4.198 4.340 -0.031 0.000 0.208 190 L C 2.488 179.245 176.870 -0.187 0.000 1.095 190 L CA 1.556 56.183 54.840 -0.354 0.000 0.770 190 L CB -0.308 41.650 42.059 -0.169 0.000 0.914 190 L HN 0.432 nan 8.230 nan 0.000 0.439 191 K N -0.543 119.768 120.400 -0.148 0.000 2.059 191 K HA -0.312 3.989 4.320 -0.031 0.000 0.212 191 K C 2.342 178.922 176.600 -0.032 0.000 1.050 191 K CA 2.281 58.529 56.287 -0.066 0.000 0.927 191 K CB -0.393 32.077 32.500 -0.050 0.000 0.714 191 K HN 0.448 nan 8.250 nan 0.000 0.447 192 c N 0.041 118.601 118.600 -0.067 0.000 2.505 192 c HA 0.008 4.559 4.570 -0.031 0.000 0.279 192 c C 2.435 176.631 174.090 0.176 0.000 1.316 192 c CA 0.017 56.375 56.329 0.048 0.000 1.720 192 c CB -0.979 41.570 42.510 0.066 0.000 2.050 192 c HN 0.551 nan 8.230 nan 0.000 0.493 193 Y N 1.255 121.598 120.300 0.072 0.000 2.293 193 Y HA -0.051 4.481 4.550 -0.031 0.000 0.291 193 Y C 2.671 178.604 175.900 0.055 0.000 1.137 193 Y CA 1.052 59.194 58.100 0.070 0.000 1.202 193 Y CB -1.321 37.141 38.460 0.004 0.000 0.990 193 Y HN 0.507 nan 8.280 nan 0.000 0.537 194 Q N -0.188 119.716 119.800 0.174 0.000 2.083 194 Q HA -0.114 4.207 4.340 -0.031 0.000 0.198 194 Q C 0.387 176.456 176.000 0.114 0.000 0.969 194 Q CA 0.798 56.670 55.803 0.115 0.000 0.838 194 Q CB -0.182 28.597 28.738 0.067 0.000 0.900 194 Q HN 0.270 nan 8.270 nan 0.000 0.436 195 D N 0.826 121.293 120.400 0.112 0.000 2.412 195 D HA -0.016 4.606 4.640 -0.031 0.000 0.257 195 D C -1.958 174.429 176.300 0.146 0.000 1.217 195 D CA -1.505 52.562 54.000 0.112 0.000 0.897 195 D CB 1.171 42.030 40.800 0.098 0.000 1.132 195 D HN -0.050 nan 8.370 nan 0.000 0.493 196 P HA 0.115 nan 4.420 nan 0.000 0.237 196 P C 0.984 178.425 177.300 0.236 0.000 1.178 196 P CA 0.374 63.586 63.100 0.187 0.000 0.766 196 P CB 0.441 32.237 31.700 0.159 0.000 0.876 197 G N -1.737 107.178 108.800 0.192 0.000 3.088 197 G HA2 -0.005 3.936 3.960 -0.031 0.000 0.217 197 G HA3 -0.005 3.936 3.960 -0.031 0.000 0.217 197 G C -0.166 174.884 174.900 0.250 0.000 1.159 197 G CA 0.061 45.287 45.100 0.210 0.000 0.760 197 G HN 0.340 nan 8.290 nan 0.000 0.550 198 c N 0.396 119.127 118.600 0.217 0.000 2.273 198 c HA 0.650 5.201 4.570 -0.031 0.000 0.328 198 c C 0.363 174.545 174.090 0.154 0.000 1.275 198 c CA -0.884 55.563 56.329 0.197 0.000 1.704 198 c CB -0.059 42.554 42.510 0.172 0.000 2.326 198 c HN 0.231 nan 8.230 nan 0.000 0.517 199 c N 6.170 124.848 118.600 0.130 0.000 3.401 199 c HA 0.362 4.913 4.570 -0.031 0.000 0.204 199 c C 0.993 175.173 174.090 0.150 0.000 1.522 199 c CA -0.289 56.023 56.329 -0.028 0.000 1.409 199 c CB -1.538 40.654 42.510 -0.530 0.000 1.967 199 c HN 1.032 nan 8.230 nan 0.000 0.496 200 D N 0.373 120.904 120.400 0.218 0.000 2.213 200 D HA 0.091 4.712 4.640 -0.031 0.000 0.205 200 D C 0.921 177.415 176.300 0.322 0.000 0.961 200 D CA 0.811 54.965 54.000 0.257 0.000 0.853 200 D CB 0.012 40.950 40.800 0.230 0.000 0.967 200 D HN 0.520 nan 8.370 nan 0.000 0.496 201 F N -0.073 119.937 119.950 0.100 0.000 2.975 201 F HA -0.229 4.280 4.527 -0.031 0.000 0.319 201 F C -0.878 175.047 175.800 0.208 0.000 0.976 201 F CA -0.345 57.659 58.000 0.007 0.000 1.072 201 F CB -1.557 37.339 39.000 -0.173 0.000 1.165 201 F HN -0.291 nan 8.300 nan 0.000 0.758 202 V N 2.933 123.023 119.914 0.293 0.000 2.415 202 V HA 0.368 4.470 4.120 -0.031 0.000 0.267 202 V C 0.958 177.195 176.094 0.237 0.000 1.042 202 V CA 0.737 63.166 62.300 0.215 0.000 1.000 202 V CB 0.968 32.929 31.823 0.229 0.000 1.015 202 V HN 0.658 nan 8.190 nan 0.000 0.478 203 T N 2.154 116.729 114.554 0.034 0.000 2.938 203 T HA 0.554 4.885 4.350 -0.031 0.000 0.285 203 T C -0.166 174.589 174.700 0.093 0.000 1.028 203 T CA -0.967 61.184 62.100 0.085 0.000 1.005 203 T CB 1.658 70.510 68.868 -0.027 0.000 1.157 203 T HN 0.663 nan 8.240 nan 0.000 0.550 204 N N -0.288 118.477 118.700 0.109 0.000 2.434 204 N HA 0.329 5.050 4.740 -0.031 0.000 0.266 204 N C 0.892 176.447 175.510 0.075 0.000 1.223 204 N CA -1.004 52.088 53.050 0.070 0.000 0.972 204 N CB 0.674 39.193 38.487 0.054 0.000 1.207 204 N HN 0.637 nan 8.380 nan 0.000 0.525 205 R N -0.320 120.184 120.500 0.007 0.000 2.120 205 R HA -0.080 4.241 4.340 -0.031 0.000 0.234 205 R C 1.808 178.103 176.300 -0.008 0.000 1.123 205 R CA 1.484 57.560 56.100 -0.041 0.000 0.975 205 R CB -0.568 29.656 30.300 -0.127 0.000 0.866 205 R HN 0.748 nan 8.270 nan 0.000 0.446 206 A N 0.328 123.165 122.820 0.029 0.000 1.855 206 A HA -0.202 4.099 4.320 -0.031 0.000 0.215 206 A C 1.965 179.607 177.584 0.097 0.000 1.191 206 A CA 1.082 53.143 52.037 0.039 0.000 0.613 206 A CB -0.770 18.247 19.000 0.028 0.000 0.829 206 A HN 0.417 nan 8.150 nan 0.000 0.442 207 Y N 0.825 121.161 120.300 0.061 0.000 2.165 207 Y HA -0.145 4.386 4.550 -0.031 0.000 0.286 207 Y C 2.640 178.612 175.900 0.120 0.000 1.155 207 Y CA 1.319 59.493 58.100 0.125 0.000 1.164 207 Y CB -0.495 38.079 38.460 0.190 0.000 0.978 207 Y HN 0.316 nan 8.280 nan 0.000 0.513 208 A N 0.224 123.116 122.820 0.119 0.000 1.908 208 A HA -0.199 4.102 4.320 -0.031 0.000 0.218 208 A C 2.250 179.845 177.584 0.019 0.000 1.181 208 A CA 2.262 54.331 52.037 0.055 0.000 0.627 208 A CB -1.060 17.979 19.000 0.066 0.000 0.818 208 A HN 0.579 nan 8.150 nan 0.000 0.445 209 I N -0.835 119.745 120.570 0.017 0.000 2.400 209 I HA -0.107 4.045 4.170 -0.031 0.000 0.248 209 I C 2.940 179.070 176.117 0.023 0.000 1.109 209 I CA 0.770 62.097 61.300 0.046 0.000 1.425 209 I CB -0.371 37.653 38.000 0.039 0.000 1.094 209 I HN 0.312 nan 8.210 nan 0.000 0.425 210 A N 0.096 122.901 122.820 -0.026 0.000 1.865 210 A HA -0.270 4.031 4.320 -0.031 0.000 0.217 210 A C 2.505 180.042 177.584 -0.078 0.000 1.191 210 A CA 2.458 54.471 52.037 -0.039 0.000 0.623 210 A CB -1.005 17.977 19.000 -0.030 0.000 0.826 210 A HN 0.373 nan 8.150 nan 0.000 0.444 211 S N -0.648 114.911 115.700 -0.235 0.000 2.359 211 S HA -0.140 4.312 4.470 -0.031 0.000 0.224 211 S C 2.294 176.866 174.600 -0.048 0.000 1.035 211 S CA 1.924 59.964 58.200 -0.267 0.000 1.018 211 S CB -0.420 62.387 63.200 -0.655 0.000 0.876 211 S HN 0.590 nan 8.310 nan 0.000 0.448 212 S N 1.241 116.979 115.700 0.064 0.000 2.356 212 S HA 0.017 4.468 4.470 -0.031 0.000 0.223 212 S C 1.777 176.484 174.600 0.178 0.000 1.032 212 S CA 1.465 59.766 58.200 0.169 0.000 1.005 212 S CB -0.430 63.010 63.200 0.400 0.000 0.867 212 S HN 0.530 nan 8.310 nan 0.000 0.449 213 I N 0.763 121.458 120.570 0.208 0.000 2.202 213 I HA -0.161 3.991 4.170 -0.031 0.000 0.242 213 I C 1.990 178.141 176.117 0.056 0.000 1.091 213 I CA 1.298 62.708 61.300 0.183 0.000 1.368 213 I CB -0.343 37.704 38.000 0.080 0.000 1.058 213 I HN 0.239 nan 8.210 nan 0.000 0.410 214 I N -0.146 120.428 120.570 0.006 0.000 2.333 214 I HA -0.177 3.974 4.170 -0.031 0.000 0.246 214 I C 2.465 178.544 176.117 -0.064 0.000 1.106 214 I CA 1.069 62.353 61.300 -0.027 0.000 1.411 214 I CB -0.107 37.886 38.000 -0.011 0.000 1.082 214 I HN 0.051 nan 8.210 nan 0.000 0.420 215 S N -0.330 115.322 115.700 -0.079 0.000 2.446 215 S HA 0.004 4.456 4.470 -0.031 0.000 0.225 215 S C 1.414 175.900 174.600 -0.190 0.000 1.016 215 S CA 1.015 59.143 58.200 -0.120 0.000 0.943 215 S CB 0.038 63.185 63.200 -0.088 0.000 0.786 215 S HN 0.432 nan 8.310 nan 0.000 0.508 216 F N -0.433 119.227 119.950 -0.483 0.000 2.423 216 F HA 0.295 4.804 4.527 -0.030 0.000 0.269 216 F C 1.505 177.042 175.800 -0.437 0.000 0.880 216 F CA -0.179 57.410 58.000 -0.684 0.000 1.134 216 F CB -0.360 37.688 39.000 -1.587 0.000 1.143 216 F HN -0.036 nan 8.300 nan 0.000 0.802 217 Y N 1.413 121.573 120.300 -0.234 0.000 2.128 217 Y HA -0.217 4.314 4.550 -0.031 0.000 0.284 217 Y C 2.399 178.148 175.900 -0.252 0.000 1.154 217 Y CA 2.275 60.241 58.100 -0.224 0.000 1.149 217 Y CB -0.867 37.575 38.460 -0.031 0.000 0.976 217 Y HN 0.108 nan 8.280 nan 0.000 0.505 218 I N -0.223 120.322 120.570 -0.042 0.000 2.142 218 I HA -0.229 3.922 4.170 -0.031 0.000 0.240 218 I C -0.566 175.458 176.117 -0.154 0.000 1.078 218 I CA 1.158 62.406 61.300 -0.087 0.000 1.343 218 I CB -1.558 36.398 38.000 -0.074 0.000 1.046 218 I HN 0.147 nan 8.210 nan 0.000 0.405 219 P HA -0.172 nan 4.420 nan 0.000 0.217 219 P C 1.870 179.008 177.300 -0.270 0.000 1.150 219 P CA 1.149 64.111 63.100 -0.231 0.000 0.832 219 P CB -0.006 31.539 31.700 -0.259 0.000 0.787 220 L N -1.023 119.955 121.223 -0.407 0.000 2.042 220 L HA -0.171 4.150 4.340 -0.031 0.000 0.210 220 L C 2.226 178.984 176.870 -0.186 0.000 1.076 220 L CA 1.807 56.405 54.840 -0.403 0.000 0.749 220 L CB -1.109 40.517 42.059 -0.722 0.000 0.893 220 L HN -0.129 nan 8.230 nan 0.000 0.432 221 L N -1.361 119.782 121.223 -0.134 0.000 2.072 221 L HA -0.184 4.137 4.340 -0.031 0.000 0.205 221 L C 2.446 179.289 176.870 -0.044 0.000 1.079 221 L CA 1.208 56.011 54.840 -0.061 0.000 0.752 221 L CB -0.463 41.563 42.059 -0.056 0.000 0.906 221 L HN 0.230 nan 8.230 nan 0.000 0.436 222 I N -0.529 119.990 120.570 -0.086 0.000 2.208 222 I HA -0.354 3.797 4.170 -0.031 0.000 0.245 222 I C 2.660 178.772 176.117 -0.008 0.000 1.097 222 I CA 1.532 62.795 61.300 -0.062 0.000 1.363 222 I CB -0.236 37.700 38.000 -0.106 0.000 1.051 222 I HN 0.347 nan 8.210 nan 0.000 0.413 223 M N 0.429 119.991 119.600 -0.064 0.000 2.319 223 M HA -0.152 4.310 4.480 -0.031 0.000 0.265 223 M C 2.249 178.537 176.300 -0.020 0.000 1.068 223 M CA 1.762 57.025 55.300 -0.061 0.000 1.118 223 M CB 0.027 32.559 32.600 -0.113 0.000 1.395 223 M HN 0.176 nan 8.290 nan 0.000 0.435 224 I N -0.375 120.195 120.570 -0.000 0.000 2.162 224 I HA -0.304 3.847 4.170 -0.031 0.000 0.238 224 I C 2.233 178.380 176.117 0.049 0.000 1.076 224 I CA 1.243 62.554 61.300 0.019 0.000 1.353 224 I CB -0.535 37.478 38.000 0.023 0.000 1.063 224 I HN 0.227 nan 8.210 nan 0.000 0.408 225 F N 1.504 121.409 119.950 -0.075 0.000 2.045 225 F HA -0.320 4.187 4.527 -0.033 0.000 0.297 225 F C 2.363 178.104 175.800 -0.099 0.000 1.114 225 F CA 2.208 60.159 58.000 -0.081 0.000 1.207 225 F CB -0.532 38.413 39.000 -0.093 0.000 0.964 225 F HN -0.199 nan 8.300 nan 0.000 0.486 226 V N 0.524 120.451 119.914 0.021 0.000 2.594 226 V HA -0.275 3.826 4.120 -0.031 0.000 0.253 226 V C 2.641 178.670 176.094 -0.109 0.000 1.069 226 V CA 1.600 63.808 62.300 -0.153 0.000 1.082 226 V CB -1.583 30.198 31.823 -0.070 0.000 0.680 226 V HN 0.566 nan 8.190 nan 0.000 0.469 227 A N -0.349 122.440 122.820 -0.051 0.000 1.968 227 A HA -0.017 4.285 4.320 -0.031 0.000 0.217 227 A C 2.149 179.730 177.584 -0.005 0.000 1.169 227 A CA 1.282 53.311 52.037 -0.013 0.000 0.638 227 A CB -0.302 18.693 19.000 -0.008 0.000 0.812 227 A HN 0.520 nan 8.150 nan 0.000 0.446 228 L N -1.517 119.667 121.223 -0.064 0.000 2.209 228 L HA -0.016 4.305 4.340 -0.031 0.000 0.207 228 L C 2.690 179.544 176.870 -0.027 0.000 1.094 228 L CA 0.243 55.058 54.840 -0.041 0.000 0.790 228 L CB -0.470 41.535 42.059 -0.091 0.000 0.932 228 L HN 0.235 nan 8.230 nan 0.000 0.447 229 R N 0.288 120.690 120.500 -0.163 0.000 2.083 229 R HA -0.126 4.195 4.340 -0.031 0.000 0.237 229 R C 2.259 178.632 176.300 0.121 0.000 1.137 229 R CA 1.158 57.210 56.100 -0.080 0.000 0.951 229 R CB -0.936 29.206 30.300 -0.264 0.000 0.851 229 R HN 0.197 nan 8.270 nan 0.000 0.434 230 V N 0.388 120.391 119.914 0.149 0.000 2.392 230 V HA -0.267 3.834 4.120 -0.031 0.000 0.249 230 V C 2.061 178.194 176.094 0.065 0.000 1.059 230 V CA 1.749 64.131 62.300 0.136 0.000 1.051 230 V CB -0.605 31.287 31.823 0.115 0.000 0.658 230 V HN 0.297 nan 8.190 nan 0.000 0.455 231 Y N 0.655 120.931 120.300 -0.040 0.000 2.395 231 Y HA -0.105 4.426 4.550 -0.032 0.000 0.293 231 Y C 2.629 178.503 175.900 -0.044 0.000 1.123 231 Y CA 1.725 59.791 58.100 -0.055 0.000 1.227 231 Y CB -0.130 38.303 38.460 -0.045 0.000 1.012 231 Y HN 0.103 nan 8.280 nan 0.000 0.552 232 R N 0.492 121.041 120.500 0.082 0.000 2.075 232 R HA -0.152 4.170 4.340 -0.031 0.000 0.230 232 R C 1.850 178.109 176.300 -0.068 0.000 1.140 232 R CA 1.930 58.036 56.100 0.011 0.000 0.928 232 R CB -0.340 29.982 30.300 0.037 0.000 0.834 232 R HN 0.273 nan 8.270 nan 0.000 0.429 233 E N 0.166 120.338 120.200 -0.047 0.000 2.401 233 E HA -0.137 4.194 4.350 -0.031 0.000 0.199 233 E C 1.592 178.134 176.600 -0.096 0.000 1.023 233 E CA 0.859 57.217 56.400 -0.070 0.000 0.859 233 E CB 0.109 29.754 29.700 -0.091 0.000 0.780 233 E HN 0.483 nan 8.360 nan 0.000 0.523 234 A N 1.512 124.235 122.820 -0.161 0.000 1.874 234 A HA -0.116 4.185 4.320 -0.031 0.000 0.214 234 A C 2.081 179.591 177.584 -0.124 0.000 1.189 234 A CA 0.951 52.844 52.037 -0.239 0.000 0.615 234 A CB -0.121 18.615 19.000 -0.440 0.000 0.830 234 A HN 0.036 nan 8.150 nan 0.000 0.443 235 K N -0.119 120.143 120.400 -0.230 0.000 2.097 235 K HA -0.067 4.235 4.320 -0.031 0.000 0.205 235 K C 0.728 177.293 176.600 -0.057 0.000 1.050 235 K CA 0.868 57.062 56.287 -0.154 0.000 0.938 235 K CB -0.032 32.322 32.500 -0.243 0.000 0.718 235 K HN 0.473 nan 8.250 nan 0.000 0.442 236 E N 1.837 122.003 120.200 -0.058 0.000 2.676 236 E HA -0.014 4.318 4.350 -0.031 0.000 0.318 236 E C -0.542 176.048 176.600 -0.017 0.000 1.514 236 E CA 0.132 56.513 56.400 -0.032 0.000 1.667 236 E CB 0.018 29.698 29.700 -0.033 0.000 1.336 236 E HN 0.220 nan 8.360 nan 0.000 0.492 279 R N 1.579 122.052 120.500 -0.044 0.000 2.093 279 R HA 0.090 4.411 4.340 -0.031 0.000 0.224 279 R C 1.762 178.027 176.300 -0.059 0.000 1.101 279 R CA 1.723 57.788 56.100 -0.059 0.000 0.979 279 R CB -0.441 29.830 30.300 -0.048 0.000 0.877 279 R HN 0.361 nan 8.270 nan 0.000 0.441 280 V N 1.657 121.548 119.914 -0.038 0.000 2.332 280 V HA -0.292 3.809 4.120 -0.031 0.000 0.248 280 V C 2.587 178.663 176.094 -0.030 0.000 1.055 280 V CA 1.592 63.874 62.300 -0.029 0.000 1.038 280 V CB -0.382 31.431 31.823 -0.017 0.000 0.651 280 V HN 0.321 nan 8.190 nan 0.000 0.450 281 M N -1.020 118.561 119.600 -0.031 0.000 2.159 281 M HA -0.129 4.332 4.480 -0.031 0.000 0.263 281 M C 2.185 178.461 176.300 -0.039 0.000 1.063 281 M CA 1.763 57.047 55.300 -0.026 0.000 1.110 281 M CB -1.192 31.396 32.600 -0.021 0.000 1.374 281 M HN 0.350 nan 8.290 nan 0.000 0.411 282 L N -0.211 120.964 121.223 -0.081 0.000 2.240 282 L HA -0.033 4.288 4.340 -0.031 0.000 0.211 282 L C 2.238 178.976 176.870 -0.221 0.000 1.106 282 L CA 0.994 55.738 54.840 -0.160 0.000 0.793 282 L CB -0.276 41.647 42.059 -0.227 0.000 0.927 282 L HN 0.148 nan 8.230 nan 0.000 0.446 283 M N -1.235 118.286 119.600 -0.131 0.000 2.200 283 M HA -0.115 4.346 4.480 -0.031 0.000 0.265 283 M C 2.350 178.656 176.300 0.008 0.000 1.066 283 M CA 1.260 56.516 55.300 -0.075 0.000 1.127 283 M CB -0.920 31.654 32.600 -0.043 0.000 1.379 283 M HN 0.239 nan 8.290 nan 0.000 0.420 284 R N 0.337 120.842 120.500 0.009 0.000 2.115 284 R HA -0.137 4.184 4.340 -0.031 0.000 0.230 284 R C 1.878 178.217 176.300 0.065 0.000 1.111 284 R CA 1.314 57.435 56.100 0.035 0.000 0.976 284 R CB 0.092 30.404 30.300 0.020 0.000 0.870 284 R HN 0.452 nan 8.270 nan 0.000 0.445 285 E N -1.016 119.228 120.200 0.074 0.000 2.046 285 E HA -0.160 4.171 4.350 -0.031 0.000 0.190 285 E C 1.823 178.539 176.600 0.194 0.000 0.982 285 E CA 1.010 57.483 56.400 0.121 0.000 0.800 285 E CB -0.085 29.693 29.700 0.130 0.000 0.756 285 E HN 0.565 nan 8.360 nan 0.000 0.449 286 H N 0.094 119.169 119.070 0.008 0.000 2.489 286 H HA -0.059 4.478 4.556 -0.032 0.000 0.293 286 H C 2.101 177.450 175.328 0.035 0.000 1.066 286 H CA 0.627 56.683 56.048 0.013 0.000 1.305 286 H CB 0.240 30.000 29.762 -0.005 0.000 1.386 286 H HN 0.009 nan 8.280 nan 0.000 0.551 287 K N 0.967 121.462 120.400 0.159 0.000 2.025 287 K HA -0.086 4.215 4.320 -0.031 0.000 0.207 287 K C 2.425 179.094 176.600 0.113 0.000 1.049 287 K CA 0.886 57.244 56.287 0.118 0.000 0.933 287 K CB 0.001 32.559 32.500 0.097 0.000 0.714 287 K HN 0.168 nan 8.250 nan 0.000 0.438 288 A N 1.374 124.261 122.820 0.111 0.000 1.902 288 A HA -0.128 4.173 4.320 -0.031 0.000 0.217 288 A C 2.102 179.747 177.584 0.103 0.000 1.181 288 A CA 1.138 53.243 52.037 0.114 0.000 0.623 288 A CB -0.555 18.505 19.000 0.100 0.000 0.818 288 A HN 0.287 nan 8.150 nan 0.000 0.443 289 L N -0.801 120.466 121.223 0.073 0.000 2.083 289 L HA -0.182 4.139 4.340 -0.031 0.000 0.209 289 L C 2.678 179.583 176.870 0.059 0.000 1.083 289 L CA 1.826 56.690 54.840 0.041 0.000 0.752 289 L CB -0.386 41.648 42.059 -0.043 0.000 0.899 289 L HN 0.465 nan 8.230 nan 0.000 0.433 290 K N -0.440 120.002 120.400 0.071 0.000 2.097 290 K HA -0.153 4.148 4.320 -0.031 0.000 0.205 290 K C 1.984 178.640 176.600 0.093 0.000 1.050 290 K CA 1.674 58.012 56.287 0.086 0.000 0.938 290 K CB 0.022 32.578 32.500 0.092 0.000 0.718 290 K HN 0.221 nan 8.250 nan 0.000 0.442 291 T N 2.304 116.924 114.554 0.110 0.000 2.607 291 T HA -0.180 4.151 4.350 -0.031 0.000 0.267 291 T C 1.815 176.594 174.700 0.132 0.000 1.049 291 T CA 1.622 63.800 62.100 0.131 0.000 1.162 291 T CB -0.250 68.724 68.868 0.177 0.000 0.863 291 T HN 0.177 nan 8.240 nan 0.000 0.424 292 L N 0.601 121.906 121.223 0.137 0.000 2.042 292 L HA -0.094 4.227 4.340 -0.031 0.000 0.210 292 L C 3.045 179.970 176.870 0.091 0.000 1.076 292 L CA 1.523 56.439 54.840 0.127 0.000 0.749 292 L CB -1.269 40.858 42.059 0.112 0.000 0.893 292 L HN 0.398 nan 8.230 nan 0.000 0.432 293 G N 0.595 109.443 108.800 0.080 0.000 2.476 293 G HA2 -0.259 3.682 3.960 -0.031 0.000 0.218 293 G HA3 -0.259 3.682 3.960 -0.031 0.000 0.218 293 G C 1.560 176.499 174.900 0.065 0.000 1.164 293 G CA 0.998 46.138 45.100 0.067 0.000 0.768 293 G HN 0.319 nan 8.290 nan 0.000 0.560 294 I N 0.628 121.239 120.570 0.069 0.000 2.202 294 I HA -0.129 4.022 4.170 -0.031 0.000 0.242 294 I C 2.574 178.729 176.117 0.063 0.000 1.091 294 I CA 0.326 61.662 61.300 0.059 0.000 1.368 294 I CB -0.272 37.759 38.000 0.052 0.000 1.058 294 I HN 0.035 nan 8.210 nan 0.000 0.410 295 I N 0.798 121.405 120.570 0.062 0.000 2.091 295 I HA -0.379 3.773 4.170 -0.031 0.000 0.240 295 I C 2.630 178.816 176.117 0.114 0.000 1.046 295 I CA 2.244 63.582 61.300 0.064 0.000 1.306 295 I CB -1.018 37.035 38.000 0.087 0.000 1.018 295 I HN 0.288 nan 8.210 nan 0.000 0.404 296 M N -0.247 119.410 119.600 0.095 0.000 2.067 296 M HA -0.115 4.347 4.480 -0.031 0.000 0.260 296 M C 2.350 178.749 176.300 0.165 0.000 1.069 296 M CA 2.123 57.486 55.300 0.105 0.000 1.117 296 M CB -1.033 31.595 32.600 0.048 0.000 1.334 296 M HN 0.337 nan 8.290 nan 0.000 0.407 297 G N -0.357 108.511 108.800 0.114 0.000 2.422 297 G HA2 -0.135 3.806 3.960 -0.031 0.000 0.218 297 G HA3 -0.135 3.806 3.960 -0.031 0.000 0.218 297 G C 1.492 176.467 174.900 0.125 0.000 1.146 297 G CA 0.846 46.009 45.100 0.104 0.000 0.769 297 G HN 0.317 nan 8.290 nan 0.000 0.547 298 V N 0.040 120.032 119.914 0.129 0.000 2.488 298 V HA -0.011 4.090 4.120 -0.031 0.000 0.246 298 V C 2.244 178.437 176.094 0.165 0.000 1.046 298 V CA 1.378 63.745 62.300 0.111 0.000 1.053 298 V CB -0.510 31.357 31.823 0.075 0.000 0.679 298 V HN 0.392 nan 8.190 nan 0.000 0.458 299 F N 1.510 121.527 119.950 0.112 0.000 2.161 299 F HA -0.239 4.271 4.527 -0.028 0.000 0.300 299 F C 2.342 178.319 175.800 0.296 0.000 1.089 299 F CA 2.300 60.431 58.000 0.217 0.000 1.282 299 F CB -0.421 38.702 39.000 0.205 0.000 1.010 299 F HN 0.129 nan 8.300 nan 0.000 0.485 300 T N 1.273 116.061 114.554 0.389 0.000 2.777 300 T HA -0.131 4.200 4.350 -0.031 0.000 0.266 300 T C 2.118 176.922 174.700 0.174 0.000 1.040 300 T CA 1.613 63.900 62.100 0.312 0.000 1.141 300 T CB -0.456 68.560 68.868 0.246 0.000 0.868 300 T HN 0.239 nan 8.240 nan 0.000 0.444 301 L N 0.466 121.748 121.223 0.098 0.000 2.056 301 L HA -0.090 4.231 4.340 -0.031 0.000 0.207 301 L C 2.791 179.628 176.870 -0.056 0.000 1.078 301 L CA 0.886 55.742 54.840 0.026 0.000 0.749 301 L CB -0.641 41.431 42.059 0.023 0.000 0.901 301 L HN 0.366 nan 8.230 nan 0.000 0.433 302 C N -1.661 117.568 119.300 -0.118 0.000 2.432 302 C HA -0.154 4.287 4.460 -0.031 0.000 0.280 302 C C 2.270 176.954 174.990 -0.509 0.000 1.353 302 C CA 0.445 59.271 59.018 -0.320 0.000 1.766 302 C CB -1.126 26.365 27.740 -0.415 0.000 1.924 302 C HN 0.663 nan 8.230 nan 0.000 0.509 303 W N -1.333 119.824 121.300 -0.239 0.000 2.792 303 W HA 0.262 4.904 4.660 -0.030 0.000 0.262 303 W C 2.108 178.528 176.519 -0.165 0.000 1.212 303 W CA -0.477 56.719 57.345 -0.248 0.000 1.433 303 W CB -0.508 28.752 29.460 -0.333 0.000 1.004 303 W HN -0.017 nan 8.180 nan 0.000 0.608 304 L N 1.968 123.307 121.223 0.192 0.000 2.043 304 L HA -0.121 4.200 4.340 -0.031 0.000 0.212 304 L C -0.794 176.054 176.870 -0.036 0.000 1.075 304 L CA 2.269 57.209 54.840 0.168 0.000 0.752 304 L CB -1.744 40.449 42.059 0.224 0.000 0.891 304 L HN -0.218 nan 8.230 nan 0.000 0.432 305 P HA -0.201 nan 4.420 nan 0.000 0.217 305 P C 1.733 178.708 177.300 -0.542 0.000 1.150 305 P CA 1.357 64.055 63.100 -0.670 0.000 0.832 305 P CB -0.235 30.625 31.700 -1.400 0.000 0.787 306 F N -0.582 119.111 119.950 -0.429 0.000 2.113 306 F HA -0.128 4.380 4.527 -0.031 0.000 0.297 306 F C 1.822 177.525 175.800 -0.162 0.000 1.103 306 F CA 1.477 59.371 58.000 -0.176 0.000 1.248 306 F CB -0.775 38.057 39.000 -0.279 0.000 0.999 306 F HN -0.254 nan 8.300 nan 0.000 0.475 307 F N 0.292 120.125 119.950 -0.195 0.000 2.407 307 F HA -0.036 4.473 4.527 -0.030 0.000 0.299 307 F C 2.021 177.770 175.800 -0.084 0.000 1.097 307 F CA 0.788 58.578 58.000 -0.351 0.000 1.422 307 F CB -0.659 37.870 39.000 -0.785 0.000 1.067 307 F HN -0.011 nan 8.300 nan 0.000 0.539 308 L N -1.007 120.281 121.223 0.109 0.000 2.056 308 L HA -0.172 4.149 4.340 -0.031 0.000 0.207 308 L C 2.285 179.152 176.870 -0.006 0.000 1.078 308 L CA 0.731 55.647 54.840 0.126 0.000 0.749 308 L CB -0.598 41.496 42.059 0.059 0.000 0.901 308 L HN -0.077 nan 8.230 nan 0.000 0.433 309 V N -0.246 119.606 119.914 -0.103 0.000 2.453 309 V HA -0.229 3.872 4.120 -0.031 0.000 0.247 309 V C 2.212 178.053 176.094 -0.422 0.000 1.048 309 V CA 1.671 63.841 62.300 -0.217 0.000 1.049 309 V CB -0.745 31.016 31.823 -0.103 0.000 0.672 309 V HN 0.481 nan 8.190 nan 0.000 0.457 310 N N 0.738 119.208 118.700 -0.383 0.000 2.061 310 N HA -0.189 4.532 4.740 -0.031 0.000 0.193 310 N C 1.625 177.054 175.510 -0.135 0.000 1.030 310 N CA 1.797 54.654 53.050 -0.323 0.000 0.856 310 N CB -0.227 38.044 38.487 -0.359 0.000 1.023 310 N HN 0.295 nan 8.380 nan 0.000 0.424 311 I N 0.284 120.858 120.570 0.006 0.000 2.076 311 I HA -0.214 3.937 4.170 -0.031 0.000 0.237 311 I C 2.260 178.444 176.117 0.111 0.000 1.059 311 I CA 0.870 62.231 61.300 0.103 0.000 1.317 311 I CB -1.401 36.689 38.000 0.149 0.000 1.037 311 I HN 0.002 nan 8.210 nan 0.000 0.398 312 V N 1.534 121.473 119.914 0.041 0.000 2.380 312 V HA -0.296 3.805 4.120 -0.031 0.000 0.251 312 V C 2.342 178.446 176.094 0.017 0.000 1.063 312 V CA 1.752 64.085 62.300 0.055 0.000 1.055 312 V CB -0.975 30.831 31.823 -0.028 0.000 0.657 312 V HN 0.442 nan 8.190 nan 0.000 0.455 313 N N 0.358 118.970 118.700 -0.147 0.000 2.132 313 N HA -0.173 4.548 4.740 -0.031 0.000 0.191 313 N C 1.756 177.197 175.510 -0.115 0.000 1.015 313 N CA 1.736 54.674 53.050 -0.187 0.000 0.864 313 N CB -0.373 37.908 38.487 -0.342 0.000 1.006 313 N HN 0.423 nan 8.380 nan 0.000 0.430 314 V N 0.112 119.957 119.914 -0.116 0.000 2.568 314 V HA -0.183 3.918 4.120 -0.031 0.000 0.253 314 V C 1.504 177.344 176.094 -0.424 0.000 1.072 314 V CA 1.388 63.526 62.300 -0.269 0.000 1.084 314 V CB -0.583 31.018 31.823 -0.369 0.000 0.676 314 V HN 0.176 nan 8.190 nan 0.000 0.469 315 F N -0.888 119.024 119.950 -0.064 0.000 2.678 315 F HA 0.361 4.869 4.527 -0.032 0.000 0.291 315 F C 0.901 176.670 175.800 -0.052 0.000 1.123 315 F CA 0.162 58.130 58.000 -0.053 0.000 1.395 315 F CB 0.397 39.366 39.000 -0.052 0.000 1.121 315 F HN 0.224 nan 8.300 nan 0.000 0.592 316 N N -0.432 118.317 118.700 0.081 0.000 3.193 316 N HA 0.139 4.861 4.740 -0.031 0.000 0.234 316 N C -0.033 175.462 175.510 -0.024 0.000 1.267 316 N CA -0.180 52.887 53.050 0.028 0.000 0.875 316 N CB 0.611 39.122 38.487 0.041 0.000 1.592 316 N HN -0.097 nan 8.380 nan 0.000 0.648 317 R N 0.684 121.161 120.500 -0.038 0.000 2.307 317 R HA 0.110 4.431 4.340 -0.031 0.000 0.199 317 R C -0.052 176.223 176.300 -0.042 0.000 1.000 317 R CA 0.756 56.822 56.100 -0.058 0.000 1.023 317 R CB 0.357 30.632 30.300 -0.042 0.000 0.908 317 R HN 0.432 nan 8.270 nan 0.000 0.473 318 D N -0.592 119.793 120.400 -0.025 0.000 2.367 318 D HA -0.023 4.598 4.640 -0.031 0.000 0.207 318 D C 1.179 177.470 176.300 -0.015 0.000 1.034 318 D CA 0.282 54.275 54.000 -0.012 0.000 0.861 318 D CB 0.346 41.145 40.800 -0.002 0.000 0.943 318 D HN 0.068 nan 8.370 nan 0.000 0.515 319 L N 0.036 121.243 121.223 -0.027 0.000 2.313 319 L HA 0.060 4.381 4.340 -0.031 0.000 0.214 319 L C 0.129 176.977 176.870 -0.037 0.000 1.119 319 L CA 0.732 55.556 54.840 -0.025 0.000 0.809 319 L CB 0.519 42.563 42.059 -0.024 0.000 0.933 319 L HN -0.248 nan 8.230 nan 0.000 0.449 320 V N 0.128 120.003 119.914 -0.064 0.000 2.569 320 V HA 0.349 4.450 4.120 -0.031 0.000 0.301 320 V C -2.218 173.808 176.094 -0.113 0.000 1.044 320 V CA -1.538 60.707 62.300 -0.092 0.000 0.874 320 V CB 1.703 33.461 31.823 -0.108 0.000 1.002 320 V HN -0.003 nan 8.190 nan 0.000 0.424 321 P HA 0.096 nan 4.420 nan 0.000 0.265 321 P C 0.540 177.729 177.300 -0.184 0.000 1.193 321 P CA 0.143 63.172 63.100 -0.119 0.000 0.765 321 P CB 0.722 32.346 31.700 -0.127 0.000 0.823 322 D N 2.876 123.279 120.400 0.005 0.000 2.116 322 D HA -0.192 4.429 4.640 -0.031 0.000 0.193 322 D C 1.549 177.886 176.300 0.062 0.000 0.998 322 D CA 1.317 55.368 54.000 0.085 0.000 0.836 322 D CB -0.306 40.585 40.800 0.151 0.000 0.951 322 D HN 0.590 nan 8.370 nan 0.000 0.449 323 W N 0.615 121.951 121.300 0.061 0.000 2.325 323 W HA -0.210 4.431 4.660 -0.031 0.000 0.299 323 W C 1.567 178.074 176.519 -0.021 0.000 1.215 323 W CA 0.226 57.588 57.345 0.027 0.000 1.244 323 W CB -1.280 28.180 29.460 -0.000 0.000 1.140 323 W HN 0.116 nan 8.180 nan 0.000 0.523 324 L N 0.268 120.814 121.223 -1.128 0.000 2.131 324 L HA -0.019 4.302 4.340 -0.031 0.000 0.206 324 L C 2.540 179.019 176.870 -0.652 0.000 1.087 324 L CA 1.549 55.629 54.840 -1.267 0.000 0.767 324 L CB -1.384 39.720 42.059 -1.592 0.000 0.917 324 L HN -0.094 nan 8.230 nan 0.000 0.441 325 F N -0.595 119.111 119.950 -0.406 0.000 2.171 325 F HA -0.162 4.346 4.527 -0.031 0.000 0.300 325 F C 2.171 178.001 175.800 0.050 0.000 1.090 325 F CA 1.658 59.612 58.000 -0.076 0.000 1.293 325 F CB -0.651 38.328 39.000 -0.035 0.000 1.013 325 F HN -0.050 nan 8.300 nan 0.000 0.486 326 V N 0.375 120.280 119.914 -0.014 0.000 2.307 326 V HA -0.258 3.843 4.120 -0.031 0.000 0.245 326 V C 2.774 178.927 176.094 0.098 0.000 1.045 326 V CA 1.633 63.946 62.300 0.021 0.000 1.024 326 V CB -1.703 30.220 31.823 0.167 0.000 0.651 326 V HN 0.415 nan 8.190 nan 0.000 0.449 327 A N 0.328 123.172 122.820 0.039 0.000 1.849 327 A HA -0.251 4.051 4.320 -0.031 0.000 0.217 327 A C 2.037 179.652 177.584 0.053 0.000 1.202 327 A CA 2.258 54.318 52.037 0.037 0.000 0.629 327 A CB -0.962 17.972 19.000 -0.110 0.000 0.834 327 A HN 0.423 nan 8.150 nan 0.000 0.447 328 F N 0.316 120.253 119.950 -0.021 0.000 2.141 328 F HA -0.241 4.268 4.527 -0.031 0.000 0.300 328 F C 2.205 177.841 175.800 -0.274 0.000 1.079 328 F CA 1.110 59.066 58.000 -0.073 0.000 1.264 328 F CB -1.287 37.753 39.000 0.066 0.000 1.011 328 F HN 0.442 nan 8.300 nan 0.000 0.487 329 N N -1.469 117.124 118.700 -0.179 0.000 2.188 329 N HA -0.201 4.520 4.740 -0.031 0.000 0.184 329 N C 1.819 176.733 175.510 -0.993 0.000 1.018 329 N CA 0.870 53.442 53.050 -0.796 0.000 0.858 329 N CB -0.203 37.766 38.487 -0.863 0.000 0.989 329 N HN 0.247 nan 8.380 nan 0.000 0.426 330 W N 0.998 121.984 121.300 -0.523 0.000 2.409 330 W HA -0.021 4.621 4.660 -0.030 0.000 0.299 330 W C 2.097 178.412 176.519 -0.341 0.000 1.203 330 W CA -0.060 57.042 57.345 -0.404 0.000 1.298 330 W CB -0.614 28.747 29.460 -0.164 0.000 1.127 330 W HN 0.099 nan 8.180 nan 0.000 0.528 331 L N 1.066 122.240 121.223 -0.082 0.000 2.051 331 L HA -0.144 4.177 4.340 -0.031 0.000 0.214 331 L C 2.245 178.813 176.870 -0.503 0.000 1.076 331 L CA 2.544 57.279 54.840 -0.176 0.000 0.758 331 L CB -1.378 40.629 42.059 -0.085 0.000 0.890 331 L HN 0.039 nan 8.230 nan 0.000 0.433 332 G N -1.604 106.602 108.800 -0.989 0.000 2.480 332 G HA2 -0.322 3.619 3.960 -0.031 0.000 0.216 332 G HA3 -0.322 3.619 3.960 -0.031 0.000 0.216 332 G C 1.398 175.776 174.900 -0.870 0.000 1.200 332 G CA 0.951 44.850 45.100 -2.003 0.000 0.782 332 G HN 0.433 nan 8.290 nan 0.000 0.554 333 Y N 1.460 121.421 120.300 -0.566 0.000 2.193 333 Y HA -0.082 4.449 4.550 -0.031 0.000 0.285 333 Y C 3.176 179.032 175.900 -0.073 0.000 1.166 333 Y CA 0.241 58.219 58.100 -0.203 0.000 1.181 333 Y CB -1.209 37.100 38.460 -0.251 0.000 0.976 333 Y HN 0.284 nan 8.280 nan 0.000 0.520 334 A N 0.227 123.091 122.820 0.074 0.000 1.972 334 A HA -0.267 4.034 4.320 -0.031 0.000 0.219 334 A C 2.168 179.764 177.584 0.021 0.000 1.169 334 A CA 1.716 53.792 52.037 0.065 0.000 0.635 334 A CB -1.095 17.931 19.000 0.042 0.000 0.810 334 A HN 0.551 nan 8.150 nan 0.000 0.446 335 N N 0.403 119.079 118.700 -0.040 0.000 2.258 335 N HA -0.145 4.576 4.740 -0.031 0.000 0.187 335 N C 1.526 177.105 175.510 0.115 0.000 1.012 335 N CA 1.717 54.780 53.050 0.022 0.000 0.870 335 N CB -0.253 38.232 38.487 -0.003 0.000 0.977 335 N HN 0.343 nan 8.380 nan 0.000 0.434 336 S N -0.788 114.997 115.700 0.141 0.000 2.469 336 S HA -0.033 4.419 4.470 -0.031 0.000 0.238 336 S C 1.754 176.407 174.600 0.087 0.000 0.998 336 S CA 0.885 59.171 58.200 0.144 0.000 0.957 336 S CB -0.270 63.015 63.200 0.141 0.000 0.764 336 S HN 0.612 nan 8.310 nan 0.000 0.514 337 A N 0.725 123.580 122.820 0.059 0.000 2.132 337 A HA 0.266 4.568 4.320 -0.031 0.000 0.213 337 A C 1.936 179.514 177.584 -0.009 0.000 1.154 337 A CA 0.373 52.426 52.037 0.025 0.000 0.753 337 A CB -0.320 18.695 19.000 0.025 0.000 0.826 337 A HN 0.465 nan 8.150 nan 0.000 0.469 338 M N -0.497 119.097 119.600 -0.010 0.000 2.287 338 M HA -0.025 4.437 4.480 -0.031 0.000 0.266 338 M C 1.588 177.807 176.300 -0.136 0.000 1.079 338 M CA 0.678 55.949 55.300 -0.049 0.000 1.146 338 M CB -0.330 32.258 32.600 -0.021 0.000 1.374 338 M HN 0.273 nan 8.290 nan 0.000 0.435 339 N N 0.794 119.388 118.700 -0.178 0.000 2.069 339 N HA -0.115 4.606 4.740 -0.031 0.000 0.191 339 N C -0.950 174.155 175.510 -0.674 0.000 1.031 339 N CA 1.498 54.251 53.050 -0.494 0.000 0.852 339 N CB -1.869 36.382 38.487 -0.393 0.000 1.018 339 N HN 0.207 nan 8.380 nan 0.000 0.423 340 P HA -0.029 nan 4.420 nan 0.000 0.217 340 P C 1.469 178.703 177.300 -0.109 0.000 1.150 340 P CA 0.838 63.897 63.100 -0.068 0.000 0.832 340 P CB 0.063 31.731 31.700 -0.053 0.000 0.787 341 I N -1.243 119.244 120.570 -0.137 0.000 2.226 341 I HA -0.216 3.935 4.170 -0.031 0.000 0.245 341 I C 2.188 178.270 176.117 -0.059 0.000 1.100 341 I CA 1.429 62.677 61.300 -0.087 0.000 1.374 341 I CB -0.534 37.424 38.000 -0.070 0.000 1.057 341 I HN -0.143 nan 8.210 nan 0.000 0.413 342 I N -0.533 119.950 120.570 -0.146 0.000 2.394 342 I HA -0.277 3.875 4.170 -0.031 0.000 0.251 342 I C 1.806 177.899 176.117 -0.039 0.000 1.136 342 I CA 1.087 62.316 61.300 -0.118 0.000 1.425 342 I CB -0.375 37.518 38.000 -0.179 0.000 1.079 342 I HN 0.181 nan 8.210 nan 0.000 0.425 343 Y N -0.126 120.151 120.300 -0.038 0.000 2.680 343 Y HA -0.119 4.413 4.550 -0.030 0.000 0.303 343 Y C 2.184 178.123 175.900 0.066 0.000 1.166 343 Y CA -0.273 57.741 58.100 -0.142 0.000 1.344 343 Y CB -1.348 36.760 38.460 -0.587 0.000 1.002 343 Y HN 0.243 nan 8.280 nan 0.000 0.537 344 C N -0.557 118.902 119.300 0.264 0.000 2.573 344 C HA 0.057 4.498 4.460 -0.031 0.000 0.273 344 C C 2.253 177.360 174.990 0.195 0.000 1.346 344 C CA 0.053 59.237 59.018 0.277 0.000 1.702 344 C CB -1.338 26.524 27.740 0.203 0.000 1.751 344 C HN 0.485 nan 8.230 nan 0.000 0.583 345 R N 0.279 120.885 120.500 0.177 0.000 2.200 345 R HA 0.011 4.332 4.340 -0.031 0.000 0.208 345 R C 1.130 177.528 176.300 0.163 0.000 1.033 345 R CA 0.362 56.550 56.100 0.146 0.000 1.000 345 R CB -0.009 30.369 30.300 0.131 0.000 0.906 345 R HN 0.309 nan 8.270 nan 0.000 0.462 346 S N 1.016 116.848 115.700 0.220 0.000 2.465 346 S HA 0.173 4.625 4.470 -0.031 0.000 0.279 346 S C -1.848 172.857 174.600 0.175 0.000 1.201 346 S CA -1.915 56.420 58.200 0.226 0.000 1.053 346 S CB 1.169 64.605 63.200 0.394 0.000 0.953 346 S HN -0.119 nan 8.310 nan 0.000 0.488 347 P HA -0.091 nan 4.420 nan 0.000 0.215 347 P C 0.947 178.262 177.300 0.024 0.000 1.157 347 P CA 0.998 64.138 63.100 0.066 0.000 0.868 347 P CB 0.106 31.830 31.700 0.041 0.000 0.788 348 D N -1.267 119.119 120.400 -0.023 0.000 2.104 348 D HA -0.158 4.463 4.640 -0.031 0.000 0.194 348 D C 1.878 178.039 176.300 -0.232 0.000 0.994 348 D CA 1.220 55.136 54.000 -0.140 0.000 0.830 348 D CB -0.658 40.013 40.800 -0.215 0.000 0.959 348 D HN 0.122 nan 8.370 nan 0.000 0.452 349 F N 1.107 120.934 119.950 -0.205 0.000 2.134 349 F HA -0.082 4.426 4.527 -0.032 0.000 0.299 349 F C 2.687 178.161 175.800 -0.544 0.000 1.097 349 F CA 0.934 58.652 58.000 -0.469 0.000 1.264 349 F CB -0.262 38.516 39.000 -0.370 0.000 1.001 349 F HN -0.191 nan 8.300 nan 0.000 0.479 350 R N 0.126 120.660 120.500 0.056 0.000 2.092 350 R HA -0.144 4.178 4.340 -0.031 0.000 0.231 350 R C 2.137 178.508 176.300 0.120 0.000 1.119 350 R CA 1.320 57.536 56.100 0.194 0.000 0.970 350 R CB -0.115 30.303 30.300 0.196 0.000 0.864 350 R HN 0.141 nan 8.270 nan 0.000 0.440 351 K N -0.699 119.717 120.400 0.026 0.000 2.148 351 K HA -0.024 4.277 4.320 -0.031 0.000 0.204 351 K C 1.792 178.390 176.600 -0.004 0.000 1.050 351 K CA 1.241 57.536 56.287 0.013 0.000 0.942 351 K CB 0.088 32.578 32.500 -0.017 0.000 0.724 351 K HN 0.165 nan 8.250 nan 0.000 0.446 352 A N -0.035 122.734 122.820 -0.085 0.000 2.016 352 A HA -0.045 4.256 4.320 -0.031 0.000 0.217 352 A C 1.641 179.245 177.584 0.035 0.000 1.162 352 A CA 0.817 52.800 52.037 -0.090 0.000 0.662 352 A CB -0.386 18.484 19.000 -0.217 0.000 0.812 352 A HN 0.146 nan 8.150 nan 0.000 0.450 353 F N 0.514 120.525 119.950 0.101 0.000 2.146 353 F HA -0.023 4.486 4.527 -0.031 0.000 0.298 353 F C 2.191 178.031 175.800 0.067 0.000 1.096 353 F CA 1.360 59.420 58.000 0.101 0.000 1.275 353 F CB -0.548 38.524 39.000 0.120 0.000 1.008 353 F HN 0.137 nan 8.300 nan 0.000 0.480 354 K N -0.148 120.400 120.400 0.246 0.000 2.001 354 K HA -0.136 4.165 4.320 -0.031 0.000 0.208 354 K C 2.244 178.905 176.600 0.102 0.000 1.048 354 K CA 1.108 57.482 56.287 0.144 0.000 0.932 354 K CB -0.291 32.276 32.500 0.112 0.000 0.715 354 K HN -0.012 nan 8.250 nan 0.000 0.437 355 R N 1.165 121.713 120.500 0.080 0.000 2.119 355 R HA -0.186 4.135 4.340 -0.031 0.000 0.246 355 R C 2.131 178.467 176.300 0.060 0.000 1.146 355 R CA 1.454 57.586 56.100 0.053 0.000 0.962 355 R CB -0.300 30.017 30.300 0.028 0.000 0.863 355 R HN 0.173 nan 8.270 nan 0.000 0.442 356 L N 0.335 121.611 121.223 0.089 0.000 2.023 356 L HA -0.159 4.162 4.340 -0.031 0.000 0.205 356 L C 2.404 179.324 176.870 0.082 0.000 1.073 356 L CA 1.020 55.915 54.840 0.092 0.000 0.745 356 L CB -0.332 41.809 42.059 0.136 0.000 0.900 356 L HN 0.246 nan 8.230 nan 0.000 0.435 357 L N -0.032 121.249 121.223 0.097 0.000 2.450 357 L HA -0.139 4.182 4.340 -0.031 0.000 0.225 357 L C 1.244 178.143 176.870 0.049 0.000 1.145 357 L CA 0.404 55.285 54.840 0.069 0.000 0.801 357 L CB -0.804 41.295 42.059 0.067 0.000 0.924 357 L HN 0.453 nan 8.230 nan 0.000 0.447 358 A N 0.000 122.849 122.820 0.048 0.000 2.254 358 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 358 A CA 0.000 52.058 52.037 0.035 0.000 0.836 358 A CB 0.000 19.017 19.000 0.028 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486