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 3c0b_1_D DATA FIRST_RESID 2 DATA SEQUENCE ILGIDIGGAN TKITELHENG EFKVHHLYFP XXXXXDKLAE VLKTYSNDVS DATA SEQUENCE HVALVTXXXX XXXXXXXXEG VDNILNAAES AFGSNISVFD SNGNFISLES DATA SEQUENCE AKTNNXKVSA SNWCGTAKWV SKNIEENCIL VDXGSTTTDI IPIVEGKVVA DATA SEQUENCE EKTDLERLXN HELLYVGTLR TPISHLGNTI SFKGVDTNVS SEYFAITADI DATA SEQUENCE SVVLEKVTTE EYTCDTPDGK GTDKRSSLVR ISKVLCSDLD QISEIDAENI DATA SEQUENCE AKNYYELWKE LILENVENVA EKYGSKKVVI TGLGENILKD ALADFEVISV DATA SEQUENCE AERYGKDVSL ATPSFAVAEL LKNELLEH 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.991 176.117 -0.210 0.000 1.063 2 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 2 I CB 0.000 37.881 38.000 -0.198 0.000 1.214 3 L N 3.802 124.886 121.223 -0.231 0.000 2.341 3 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 3 L C 0.253 176.992 176.870 -0.219 0.000 1.005 3 L CA -0.587 54.114 54.840 -0.232 0.000 0.818 3 L CB 1.994 43.870 42.059 -0.305 0.000 1.259 3 L HN 0.752 nan 8.230 nan 0.000 0.418 4 G N 4.878 113.562 108.800 -0.194 0.000 2.415 4 G HA2 0.568 4.528 3.960 -0.000 0.000 0.317 4 G HA3 0.568 4.528 3.960 -0.000 0.000 0.317 4 G C -0.544 174.287 174.900 -0.116 0.000 1.152 4 G CA -0.295 44.700 45.100 -0.174 0.000 0.956 4 G HN 0.275 nan 8.290 nan 0.000 0.458 5 I N 2.665 123.202 120.570 -0.056 0.000 2.355 5 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 5 I C -0.998 175.094 176.117 -0.042 0.000 0.999 5 I CA -1.124 60.183 61.300 0.011 0.000 1.163 5 I CB 1.662 39.761 38.000 0.165 0.000 1.316 5 I HN 0.400 nan 8.210 nan 0.000 0.454 6 D N 7.360 127.724 120.400 -0.060 0.000 2.461 6 D HA 0.326 4.966 4.640 -0.000 0.000 0.240 6 D C -0.722 175.549 176.300 -0.048 0.000 1.094 6 D CA -0.300 53.640 54.000 -0.099 0.000 0.868 6 D CB 1.052 41.787 40.800 -0.109 0.000 1.062 6 D HN 0.484 nan 8.370 nan 0.000 0.530 7 I N 3.034 123.562 120.570 -0.070 0.000 2.307 7 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 7 I C 0.243 176.345 176.117 -0.025 0.000 1.021 7 I CA -0.422 60.873 61.300 -0.008 0.000 1.224 7 I CB 0.904 38.920 38.000 0.027 0.000 1.376 7 I HN 0.562 nan 8.210 nan 0.000 0.470 8 G N 4.977 113.778 108.800 0.001 0.000 4.331 8 G HA2 0.568 4.528 3.960 -0.000 0.000 0.299 8 G HA3 0.568 4.528 3.960 -0.000 0.000 0.299 8 G C 0.279 175.181 174.900 0.004 0.000 1.158 8 G CA 0.135 45.234 45.100 -0.002 0.000 0.916 8 G HN 1.147 nan 8.290 nan 0.000 0.553 9 G N -0.264 108.529 108.800 -0.012 0.000 2.416 9 G HA2 0.267 4.227 3.960 -0.000 0.000 0.203 9 G HA3 0.267 4.227 3.960 -0.000 0.000 0.203 9 G C 1.169 176.019 174.900 -0.083 0.000 1.227 9 G CA 0.189 45.262 45.100 -0.046 0.000 1.041 9 G HN 1.183 nan 8.290 nan 0.000 0.546 10 A N -0.226 122.495 122.820 -0.164 0.000 2.186 10 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 10 A C 1.162 178.631 177.584 -0.192 0.000 1.159 10 A CA 1.994 53.832 52.037 -0.331 0.000 0.680 10 A CB -0.354 18.299 19.000 -0.577 0.000 0.787 10 A HN 0.831 nan 8.150 nan 0.000 0.467 11 N N 0.828 119.537 118.700 0.015 0.000 2.476 11 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 11 N C -1.087 174.506 175.510 0.138 0.000 0.970 11 N CA 0.417 53.576 53.050 0.182 0.000 0.938 11 N CB 1.180 39.807 38.487 0.234 0.000 1.144 11 N HN 0.332 nan 8.380 nan 0.000 0.500 12 T N -0.167 114.489 114.554 0.169 0.000 2.893 12 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 12 T C -0.487 174.270 174.700 0.096 0.000 1.027 12 T CA -0.833 61.341 62.100 0.124 0.000 0.988 12 T CB 2.022 70.987 68.868 0.161 0.000 1.043 12 T HN 0.125 nan 8.240 nan 0.000 0.461 13 K N 1.755 122.172 120.400 0.029 0.000 2.203 13 K HA 0.767 5.087 4.320 -0.000 0.000 0.251 13 K C -0.853 175.728 176.600 -0.031 0.000 0.944 13 K CA -0.646 55.614 56.287 -0.045 0.000 0.829 13 K CB 1.832 34.263 32.500 -0.115 0.000 1.125 13 K HN 0.665 nan 8.250 nan 0.000 0.430 14 I N 1.664 122.218 120.570 -0.027 0.000 2.478 14 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 14 I C -0.770 175.330 176.117 -0.029 0.000 1.042 14 I CA -0.648 60.659 61.300 0.012 0.000 1.067 14 I CB 2.374 40.441 38.000 0.111 0.000 1.233 14 I HN 0.446 nan 8.210 nan 0.000 0.431 15 T N 5.213 119.718 114.554 -0.081 0.000 2.758 15 T HA 0.271 4.621 4.350 -0.000 0.000 0.285 15 T C -0.257 174.368 174.700 -0.125 0.000 0.981 15 T CA -0.543 61.491 62.100 -0.110 0.000 0.965 15 T CB 0.862 69.637 68.868 -0.155 0.000 0.927 15 T HN 0.442 nan 8.240 nan 0.000 0.448 16 E N 2.422 122.550 120.200 -0.120 0.000 2.130 16 E HA 0.269 4.619 4.350 -0.000 0.000 0.284 16 E C -0.885 175.537 176.600 -0.296 0.000 1.018 16 E CA -0.632 55.649 56.400 -0.198 0.000 0.817 16 E CB 0.953 30.534 29.700 -0.198 0.000 1.078 16 E HN 0.220 nan 8.360 nan 0.000 0.396 17 L N 5.483 126.529 121.223 -0.296 0.000 2.313 17 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 17 L C -0.569 176.180 176.870 -0.202 0.000 1.028 17 L CA -0.506 54.188 54.840 -0.243 0.000 0.871 17 L CB 0.101 42.000 42.059 -0.267 0.000 1.242 17 L HN 0.516 nan 8.230 nan 0.000 0.434 18 H N 2.003 121.058 119.070 -0.024 0.000 2.690 18 H HA 0.037 4.593 4.556 -0.000 0.000 0.365 18 H C 0.757 176.049 175.328 -0.060 0.000 1.142 18 H CA 0.096 56.102 56.048 -0.070 0.000 1.417 18 H CB 0.933 30.673 29.762 -0.037 0.000 1.446 18 H HN 0.624 nan 8.280 nan 0.000 0.599 19 E N 1.805 122.034 120.200 0.049 0.000 2.204 19 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 19 E C 1.155 177.780 176.600 0.041 0.000 0.990 19 E CA 0.954 57.361 56.400 0.011 0.000 0.821 19 E CB 0.165 29.852 29.700 -0.021 0.000 0.750 19 E HN 0.631 nan 8.360 nan 0.000 0.477 20 N N -0.579 118.159 118.700 0.064 0.000 2.449 20 N HA -0.009 4.731 4.740 -0.000 0.000 0.191 20 N C 1.150 176.716 175.510 0.092 0.000 1.161 20 N CA 1.040 54.128 53.050 0.063 0.000 0.863 20 N CB 0.806 39.320 38.487 0.045 0.000 0.980 20 N HN 0.302 nan 8.380 nan 0.000 0.458 21 G N 0.050 108.923 108.800 0.121 0.000 2.254 21 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 21 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 21 G C -0.160 174.893 174.900 0.256 0.000 1.003 21 G CA 0.016 45.215 45.100 0.166 0.000 0.622 21 G HN 0.490 nan 8.290 nan 0.000 0.507 22 E N -0.065 120.261 120.200 0.211 0.000 2.409 22 E HA 0.551 4.901 4.350 -0.000 0.000 0.257 22 E C 0.070 176.794 176.600 0.207 0.000 1.150 22 E CA 0.477 56.971 56.400 0.158 0.000 0.942 22 E CB 0.364 30.156 29.700 0.154 0.000 0.979 22 E HN 0.749 nan 8.360 nan 0.000 0.447 23 F N -1.345 118.642 119.950 0.063 0.000 2.668 23 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 23 F C -1.141 174.630 175.800 -0.049 0.000 1.117 23 F CA -1.379 56.574 58.000 -0.079 0.000 0.951 23 F CB 1.282 40.297 39.000 0.025 0.000 1.323 23 F HN 0.114 nan 8.300 nan 0.000 0.451 24 K N 1.322 121.747 120.400 0.042 0.000 2.501 24 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 24 K C -2.206 174.275 176.600 -0.198 0.000 0.934 24 K CA -0.635 55.605 56.287 -0.079 0.000 0.797 24 K CB 2.344 34.769 32.500 -0.126 0.000 1.270 24 K HN 0.713 nan 8.250 nan 0.000 0.431 25 V N 4.655 124.449 119.914 -0.200 0.000 2.547 25 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 25 V C -0.530 175.294 176.094 -0.450 0.000 1.040 25 V CA -0.742 61.395 62.300 -0.273 0.000 0.913 25 V CB 1.507 33.257 31.823 -0.121 0.000 0.992 25 V HN 0.741 nan 8.190 nan 0.000 0.449 26 H N 2.664 121.670 119.070 -0.107 0.000 2.538 26 H HA 0.527 5.083 4.556 -0.000 0.000 0.353 26 H C -1.159 174.066 175.328 -0.172 0.000 1.109 26 H CA -0.608 55.420 56.048 -0.033 0.000 1.192 26 H CB 1.675 31.445 29.762 0.013 0.000 1.555 26 H HN 0.712 nan 8.280 nan 0.000 0.518 27 H N 2.531 121.706 119.070 0.175 0.000 2.673 27 H HA 0.281 4.837 4.556 -0.000 0.000 0.293 27 H C -0.488 174.928 175.328 0.147 0.000 1.065 27 H CA -0.588 55.542 56.048 0.137 0.000 1.236 27 H CB 0.476 30.302 29.762 0.106 0.000 1.389 27 H HN 0.199 nan 8.280 nan 0.000 0.481 28 L N 3.096 124.455 121.223 0.226 0.000 2.309 28 L HA 0.339 4.679 4.340 -0.000 0.000 0.282 28 L C -0.745 176.318 176.870 0.321 0.000 1.036 28 L CA -0.729 54.227 54.840 0.194 0.000 0.806 28 L CB 0.627 42.727 42.059 0.067 0.000 1.220 28 L HN 0.605 nan 8.230 nan 0.000 0.429 29 Y N 5.493 125.912 120.300 0.199 0.000 2.354 29 Y HA 0.675 5.225 4.550 -0.000 0.000 0.330 29 Y C -1.129 175.000 175.900 0.381 0.000 1.011 29 Y CA -1.054 57.200 58.100 0.257 0.000 1.099 29 Y CB 1.271 39.828 38.460 0.163 0.000 1.179 29 Y HN 0.472 nan 8.280 nan 0.000 0.442 30 F N 4.990 124.764 119.950 -0.294 0.000 2.799 30 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 30 F C -3.311 172.352 175.800 -0.227 0.000 1.155 30 F CA -2.595 55.294 58.000 -0.185 0.000 0.916 30 F CB -0.135 38.846 39.000 -0.030 0.000 1.294 30 F HN 0.280 nan 8.300 nan 0.000 0.447 38 K N 1.205 121.618 120.400 0.022 0.000 2.525 38 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 38 K C 1.331 177.892 176.600 -0.065 0.000 1.029 38 K CA 0.045 56.313 56.287 -0.032 0.000 1.029 38 K CB 0.365 32.855 32.500 -0.016 0.000 0.814 38 K HN 0.162 nan 8.250 nan 0.000 0.503 39 L N 1.324 122.502 121.223 -0.075 0.000 2.102 39 L HA 0.157 4.497 4.340 -0.000 0.000 0.202 39 L C 2.395 179.191 176.870 -0.123 0.000 1.076 39 L CA 1.722 56.467 54.840 -0.157 0.000 0.761 39 L CB -0.700 41.135 42.059 -0.372 0.000 0.921 39 L HN 0.185 nan 8.230 nan 0.000 0.444 40 A N -0.680 122.093 122.820 -0.078 0.000 2.032 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 40 A C 2.129 179.596 177.584 -0.194 0.000 1.165 40 A CA 1.792 53.805 52.037 -0.041 0.000 0.645 40 A CB -0.588 18.400 19.000 -0.020 0.000 0.807 40 A HN 0.578 nan 8.150 nan 0.000 0.453 41 E N -0.227 119.835 120.200 -0.229 0.000 2.072 41 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 41 E C 2.039 178.571 176.600 -0.115 0.000 0.985 41 E CA 1.586 57.842 56.400 -0.239 0.000 0.801 41 E CB -0.587 29.010 29.700 -0.172 0.000 0.750 41 E HN 0.675 nan 8.360 nan 0.000 0.452 42 V N -0.645 119.220 119.914 -0.081 0.000 3.504 42 V HA -0.102 4.018 4.120 -0.000 0.000 0.273 42 V C 0.943 177.030 176.094 -0.013 0.000 1.228 42 V CA 0.929 63.199 62.300 -0.050 0.000 1.189 42 V CB -0.892 30.889 31.823 -0.070 0.000 0.881 42 V HN 0.041 nan 8.190 nan 0.000 0.529 43 L N 0.241 121.490 121.223 0.044 0.000 3.320 43 L HA 0.391 4.731 4.340 -0.000 0.000 0.331 43 L C 1.279 178.330 176.870 0.303 0.000 1.306 43 L CA 0.261 55.182 54.840 0.135 0.000 0.892 43 L CB 0.687 42.831 42.059 0.141 0.000 1.337 43 L HN 0.233 nan 8.230 nan 0.000 0.604 44 K N -0.159 120.358 120.400 0.195 0.000 2.367 44 K HA 0.208 4.528 4.320 -0.000 0.000 0.195 44 K C 0.307 177.022 176.600 0.192 0.000 1.060 44 K CA 0.540 56.976 56.287 0.248 0.000 1.022 44 K CB 0.484 32.966 32.500 -0.030 0.000 0.894 44 K HN 0.280 nan 8.250 nan 0.000 0.540 45 T N -1.522 113.120 114.554 0.146 0.000 2.897 45 T HA 0.165 4.515 4.350 -0.000 0.000 0.294 45 T C 0.370 175.221 174.700 0.251 0.000 1.004 45 T CA -0.339 61.850 62.100 0.149 0.000 1.106 45 T CB 0.540 69.465 68.868 0.095 0.000 0.949 45 T HN 0.351 nan 8.240 nan 0.000 0.520 46 Y N -0.218 120.112 120.300 0.051 0.000 4.929 46 Y HA -0.314 4.236 4.550 -0.000 0.000 0.253 46 Y C 0.490 176.419 175.900 0.049 0.000 0.946 46 Y CA 0.424 58.552 58.100 0.047 0.000 1.905 46 Y CB -1.278 37.213 38.460 0.052 0.000 1.400 46 Y HN 0.888 nan 8.280 nan 0.000 0.531 47 S N 1.530 117.334 115.700 0.173 0.000 2.457 47 S HA 0.262 4.732 4.470 -0.000 0.000 0.289 47 S C 0.782 175.407 174.600 0.043 0.000 1.163 47 S CA 0.008 58.240 58.200 0.052 0.000 1.078 47 S CB 0.602 63.836 63.200 0.057 0.000 0.987 47 S HN 0.522 nan 8.310 nan 0.000 0.482 48 N N 3.771 122.460 118.700 -0.018 0.000 2.454 48 N HA 0.099 4.839 4.740 -0.000 0.000 0.177 48 N C -0.712 174.759 175.510 -0.064 0.000 1.049 48 N CA 0.092 53.129 53.050 -0.021 0.000 0.887 48 N CB 0.227 38.697 38.487 -0.028 0.000 1.095 48 N HN 0.497 nan 8.380 nan 0.000 0.446 49 D N 0.466 120.799 120.400 -0.112 0.000 2.857 49 D HA 0.286 4.925 4.640 -0.000 0.000 0.227 49 D C -1.580 174.594 176.300 -0.209 0.000 1.192 49 D CA -0.424 53.483 54.000 -0.155 0.000 0.857 49 D CB 3.622 44.317 40.800 -0.174 0.000 1.645 49 D HN -0.120 nan 8.370 nan 0.000 0.482 50 V N 1.542 121.315 119.914 -0.234 0.000 2.577 50 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 50 V C -0.623 175.365 176.094 -0.176 0.000 1.042 50 V CA -0.410 61.719 62.300 -0.285 0.000 0.872 50 V CB 1.772 33.286 31.823 -0.515 0.000 0.998 50 V HN 0.645 nan 8.190 nan 0.000 0.423 51 S N 4.861 120.490 115.700 -0.119 0.000 2.499 51 S HA 0.621 5.091 4.470 -0.000 0.000 0.279 51 S C -0.679 174.012 174.600 0.151 0.000 1.219 51 S CA -0.334 57.902 58.200 0.059 0.000 1.062 51 S CB 1.015 64.279 63.200 0.108 0.000 0.978 51 S HN 0.989 nan 8.310 nan 0.000 0.489 52 H N 0.994 120.139 119.070 0.125 0.000 2.547 52 H HA 0.714 5.270 4.556 -0.000 0.000 0.342 52 H C -1.287 174.103 175.328 0.104 0.000 1.048 52 H CA -0.618 55.474 56.048 0.073 0.000 1.204 52 H CB 1.534 31.336 29.762 0.066 0.000 1.493 52 H HN 0.634 nan 8.280 nan 0.000 0.511 53 V N 4.006 123.750 119.914 -0.283 0.000 2.686 53 V HA 0.754 4.874 4.120 -0.000 0.000 0.306 53 V C -1.089 174.815 176.094 -0.317 0.000 1.065 53 V CA -0.340 61.829 62.300 -0.219 0.000 0.894 53 V CB 1.629 33.343 31.823 -0.183 0.000 1.004 53 V HN 1.012 nan 8.190 nan 0.000 0.424 54 A N 5.736 128.421 122.820 -0.225 0.000 2.253 54 A HA 0.587 4.907 4.320 -0.000 0.000 0.316 54 A C 0.280 177.800 177.584 -0.106 0.000 1.327 54 A CA -0.284 51.652 52.037 -0.168 0.000 0.917 54 A CB 1.030 19.963 19.000 -0.113 0.000 1.162 54 A HN 1.190 nan 8.150 nan 0.000 0.535 55 L N 4.624 125.792 121.223 -0.092 0.000 2.249 55 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 55 L C 1.093 177.943 176.870 -0.034 0.000 1.090 55 L CA 1.211 56.012 54.840 -0.065 0.000 0.802 55 L CB -0.294 41.731 42.059 -0.057 0.000 0.947 55 L HN 0.479 nan 8.230 nan 0.000 0.453 56 V N 0.829 120.726 119.914 -0.029 0.000 3.524 56 V HA 0.060 4.180 4.120 -0.000 0.000 0.303 56 V C 1.086 177.174 176.094 -0.010 0.000 1.130 56 V CA 0.497 62.788 62.300 -0.014 0.000 1.225 56 V CB 0.472 32.284 31.823 -0.018 0.000 1.056 56 V HN 0.719 nan 8.190 nan 0.000 0.495 71 G N 0.203 109.002 108.800 -0.002 0.000 2.744 71 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.211 71 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.211 71 G C 1.165 176.069 174.900 0.007 0.000 1.143 71 G CA 0.860 45.958 45.100 -0.003 0.000 0.788 71 G HN 0.142 nan 8.290 nan 0.000 0.534 72 V N 0.769 120.691 119.914 0.013 0.000 2.515 72 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 72 V C 2.129 178.248 176.094 0.040 0.000 1.058 72 V CA 2.696 65.013 62.300 0.028 0.000 1.064 72 V CB -0.333 31.505 31.823 0.024 0.000 0.675 72 V HN 0.360 nan 8.190 nan 0.000 0.461 73 D N 0.689 121.105 120.400 0.027 0.000 2.178 73 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 73 D C 1.659 177.975 176.300 0.026 0.000 0.974 73 D CA 1.344 55.360 54.000 0.026 0.000 0.841 73 D CB -0.448 40.361 40.800 0.015 0.000 0.953 73 D HN 0.500 nan 8.370 nan 0.000 0.478 74 N N -0.045 118.667 118.700 0.020 0.000 2.609 74 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 74 N C 1.378 176.907 175.510 0.031 0.000 1.157 74 N CA 0.481 53.540 53.050 0.015 0.000 0.918 74 N CB -0.003 38.483 38.487 -0.001 0.000 0.978 74 N HN 0.510 nan 8.380 nan 0.000 0.448 75 I N -4.456 116.150 120.570 0.059 0.000 4.398 75 I HA 0.176 4.346 4.170 -0.000 0.000 0.310 75 I C 0.968 177.159 176.117 0.123 0.000 1.232 75 I CA -0.128 61.234 61.300 0.103 0.000 1.312 75 I CB -0.099 37.982 38.000 0.135 0.000 1.347 75 I HN -0.160 nan 8.210 nan 0.000 0.454 76 L N 0.368 121.658 121.223 0.112 0.000 2.291 76 L HA 0.241 4.581 4.340 -0.000 0.000 0.214 76 L C 1.679 178.560 176.870 0.017 0.000 1.120 76 L CA 1.435 56.315 54.840 0.067 0.000 0.799 76 L CB -1.995 40.120 42.059 0.092 0.000 0.925 76 L HN 0.232 nan 8.230 nan 0.000 0.446 77 N N 0.618 119.332 118.700 0.024 0.000 2.250 77 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 77 N C 1.893 177.401 175.510 -0.004 0.000 1.017 77 N CA 0.806 53.861 53.050 0.008 0.000 0.866 77 N CB -0.085 38.406 38.487 0.008 0.000 0.985 77 N HN 0.491 nan 8.380 nan 0.000 0.429 78 A N 1.009 123.834 122.820 0.009 0.000 2.014 78 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 78 A C 2.217 179.785 177.584 -0.027 0.000 1.163 78 A CA 1.384 53.420 52.037 -0.001 0.000 0.652 78 A CB -0.421 18.601 19.000 0.037 0.000 0.808 78 A HN 0.337 nan 8.150 nan 0.000 0.449 79 A N -0.264 122.554 122.820 -0.003 0.000 1.898 79 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 79 A C 2.004 179.617 177.584 0.047 0.000 1.183 79 A CA 1.522 53.578 52.037 0.033 0.000 0.622 79 A CB -0.419 18.479 19.000 -0.170 0.000 0.824 79 A HN 0.633 nan 8.150 nan 0.000 0.444 80 E N 0.636 120.834 120.200 -0.003 0.000 2.106 80 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 80 E C 1.690 178.269 176.600 -0.034 0.000 0.984 80 E CA 1.348 57.750 56.400 0.004 0.000 0.806 80 E CB -0.098 29.601 29.700 -0.002 0.000 0.750 80 E HN 0.656 nan 8.360 nan 0.000 0.458 81 S N -1.040 114.620 115.700 -0.066 0.000 2.701 81 S HA 0.276 4.746 4.470 -0.000 0.000 0.220 81 S C 1.096 175.590 174.600 -0.176 0.000 0.954 81 S CA 0.238 58.384 58.200 -0.090 0.000 0.936 81 S CB 0.972 64.133 63.200 -0.065 0.000 0.777 81 S HN 0.342 nan 8.310 nan 0.000 0.518 82 A N -0.236 122.401 122.820 -0.305 0.000 2.427 82 A HA 0.653 4.973 4.320 -0.000 0.000 0.225 82 A C 0.798 177.810 177.584 -0.953 0.000 1.257 82 A CA -0.191 51.454 52.037 -0.654 0.000 0.985 82 A CB 0.217 18.691 19.000 -0.877 0.000 1.136 82 A HN 0.501 nan 8.150 nan 0.000 0.538 83 F N -1.582 118.345 119.950 -0.039 0.000 2.975 83 F HA 0.456 4.983 4.527 -0.000 0.000 0.366 83 F C 1.441 177.219 175.800 -0.037 0.000 1.071 83 F CA 0.106 58.084 58.000 -0.038 0.000 1.102 83 F CB 0.527 39.495 39.000 -0.054 0.000 1.176 83 F HN 0.462 nan 8.300 nan 0.000 0.545 84 G N 0.922 109.771 108.800 0.083 0.000 2.545 84 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.240 84 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.240 84 G C 0.577 175.502 174.900 0.041 0.000 1.172 84 G CA 0.112 45.239 45.100 0.045 0.000 0.949 84 G HN 0.265 nan 8.290 nan 0.000 0.574 85 S N 0.432 116.149 115.700 0.028 0.000 2.593 85 S HA 0.232 4.702 4.470 -0.000 0.000 0.236 85 S C 0.833 175.435 174.600 0.003 0.000 0.991 85 S CA 0.785 58.993 58.200 0.014 0.000 0.963 85 S CB -0.362 62.843 63.200 0.007 0.000 0.865 85 S HN 0.528 nan 8.310 nan 0.000 0.488 86 N N 1.825 120.530 118.700 0.008 0.000 2.758 86 N HA 0.363 5.103 4.740 -0.000 0.000 0.293 86 N C -0.951 174.528 175.510 -0.050 0.000 1.273 86 N CA 0.075 53.109 53.050 -0.026 0.000 1.022 86 N CB 0.228 38.701 38.487 -0.024 0.000 1.334 86 N HN 0.423 nan 8.380 nan 0.000 0.519 87 I N 0.076 120.625 120.570 -0.035 0.000 2.378 87 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 87 I C -0.218 175.889 176.117 -0.016 0.000 0.992 87 I CA -0.587 60.686 61.300 -0.045 0.000 1.154 87 I CB 1.532 39.510 38.000 -0.036 0.000 1.315 87 I HN -0.020 nan 8.210 nan 0.000 0.448 88 S N 5.273 120.965 115.700 -0.014 0.000 2.433 88 S HA 0.420 4.890 4.470 -0.000 0.000 0.310 88 S C -0.222 174.560 174.600 0.302 0.000 1.097 88 S CA -0.577 57.654 58.200 0.051 0.000 1.103 88 S CB 1.602 64.638 63.200 -0.272 0.000 0.992 88 S HN 0.288 nan 8.310 nan 0.000 0.469 89 V N 4.642 124.744 119.914 0.312 0.000 2.364 89 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 89 V C -0.206 176.041 176.094 0.255 0.000 1.036 89 V CA -0.619 61.862 62.300 0.301 0.000 0.880 89 V CB 0.245 32.182 31.823 0.189 0.000 0.991 89 V HN 0.847 nan 8.190 nan 0.000 0.460 90 F N 4.974 124.937 119.950 0.022 0.000 2.487 90 F HA 0.179 4.706 4.527 -0.000 0.000 0.364 90 F C 0.961 176.629 175.800 -0.221 0.000 1.126 90 F CA -0.113 57.693 58.000 -0.322 0.000 1.135 90 F CB 0.119 38.867 39.000 -0.421 0.000 1.127 90 F HN 0.601 nan 8.300 nan 0.000 0.559 91 D N 2.599 122.637 120.400 -0.604 0.000 2.335 91 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 91 D C 1.194 177.254 176.300 -0.400 0.000 1.297 91 D CA 0.716 54.466 54.000 -0.416 0.000 0.906 91 D CB 1.123 41.681 40.800 -0.402 0.000 1.164 91 D HN 0.516 nan 8.370 nan 0.000 0.469 92 S N 0.259 115.816 115.700 -0.238 0.000 2.528 92 S HA 0.003 4.473 4.470 -0.000 0.000 0.219 92 S C 0.975 175.454 174.600 -0.203 0.000 0.985 92 S CA 0.129 58.220 58.200 -0.182 0.000 0.914 92 S CB -0.133 63.000 63.200 -0.112 0.000 0.776 92 S HN 0.418 nan 8.310 nan 0.000 0.526 93 N N 1.199 119.756 118.700 -0.239 0.000 2.299 93 N HA 0.358 5.098 4.740 -0.000 0.000 0.187 93 N C 0.960 176.318 175.510 -0.254 0.000 1.099 93 N CA 0.674 53.609 53.050 -0.191 0.000 0.867 93 N CB 0.613 39.012 38.487 -0.147 0.000 0.974 93 N HN 0.571 nan 8.380 nan 0.000 0.477 94 G N -0.175 108.343 108.800 -0.469 0.000 2.131 94 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.201 94 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.201 94 G C -0.536 173.900 174.900 -0.773 0.000 1.000 94 G CA -0.465 44.278 45.100 -0.596 0.000 0.680 94 G HN 0.356 nan 8.290 nan 0.000 0.514 95 N N -1.072 117.137 118.700 -0.819 0.000 2.453 95 N HA 0.795 5.535 4.740 -0.000 0.000 0.290 95 N C -0.845 174.279 175.510 -0.643 0.000 1.250 95 N CA -0.669 52.047 53.050 -0.555 0.000 0.815 95 N CB 0.907 39.242 38.487 -0.252 0.000 1.381 95 N HN 0.005 nan 8.380 nan 0.000 0.510 96 F N 1.092 120.909 119.950 -0.222 0.000 2.399 96 F HA 0.549 5.076 4.527 -0.000 0.000 0.334 96 F C 0.338 176.083 175.800 -0.092 0.000 1.097 96 F CA -0.749 57.177 58.000 -0.123 0.000 1.076 96 F CB 0.672 39.657 39.000 -0.025 0.000 1.162 96 F HN 0.266 nan 8.300 nan 0.000 0.495 97 I N -0.542 120.129 120.570 0.169 0.000 2.828 97 I HA 0.625 4.795 4.170 -0.000 0.000 0.302 97 I C -0.299 175.872 176.117 0.091 0.000 1.101 97 I CA -1.063 60.285 61.300 0.081 0.000 1.031 97 I CB 2.070 40.081 38.000 0.019 0.000 1.231 97 I HN 0.512 nan 8.210 nan 0.000 0.427 98 S N 3.747 119.478 115.700 0.052 0.000 2.576 98 S HA 0.077 4.547 4.470 -0.000 0.000 0.272 98 S C 0.912 175.537 174.600 0.041 0.000 1.352 98 S CA -0.499 57.723 58.200 0.037 0.000 1.021 98 S CB 1.269 64.481 63.200 0.021 0.000 0.887 98 S HN 0.808 nan 8.310 nan 0.000 0.542 99 L N 1.179 122.421 121.223 0.033 0.000 2.042 99 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 99 L C 2.426 179.313 176.870 0.028 0.000 1.076 99 L CA 1.941 56.801 54.840 0.033 0.000 0.749 99 L CB -1.097 40.973 42.059 0.018 0.000 0.893 99 L HN 0.785 nan 8.230 nan 0.000 0.432 100 E N -0.904 119.308 120.200 0.020 0.000 2.072 100 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 100 E C 2.346 178.956 176.600 0.017 0.000 0.985 100 E CA 1.276 57.685 56.400 0.016 0.000 0.801 100 E CB -0.673 29.034 29.700 0.011 0.000 0.750 100 E HN 0.563 nan 8.360 nan 0.000 0.452 101 S N 0.619 116.329 115.700 0.018 0.000 2.370 101 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 101 S C 2.057 176.667 174.600 0.016 0.000 1.033 101 S CA 1.408 59.617 58.200 0.015 0.000 1.011 101 S CB -0.099 63.110 63.200 0.015 0.000 0.852 101 S HN 0.317 nan 8.310 nan 0.000 0.457 102 A N 0.971 123.807 122.820 0.027 0.000 1.930 102 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 102 A C 2.118 179.719 177.584 0.028 0.000 1.175 102 A CA 1.458 53.514 52.037 0.032 0.000 0.627 102 A CB -0.457 18.579 19.000 0.059 0.000 0.815 102 A HN 0.621 nan 8.150 nan 0.000 0.443 103 K N -0.373 120.043 120.400 0.028 0.000 2.097 103 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 103 K C 0.290 176.899 176.600 0.014 0.000 1.050 103 K CA 1.236 57.536 56.287 0.022 0.000 0.938 103 K CB -0.299 32.213 32.500 0.020 0.000 0.718 103 K HN 0.310 nan 8.250 nan 0.000 0.442 104 T N 2.729 117.290 114.554 0.011 0.000 4.622 104 T HA -0.001 4.349 4.350 -0.000 0.000 0.223 104 T C -0.521 174.182 174.700 0.005 0.000 0.939 104 T CA 0.096 62.200 62.100 0.007 0.000 1.070 104 T CB -1.353 67.518 68.868 0.005 0.000 1.391 104 T HN 0.424 nan 8.240 nan 0.000 1.063 105 N N 2.619 121.322 118.700 0.005 0.000 3.734 105 N HA -0.183 4.557 4.740 -0.000 0.000 0.293 105 N C -0.622 174.889 175.510 0.002 0.000 2.048 105 N CA 0.174 53.225 53.050 0.003 0.000 2.515 105 N CB -0.114 38.373 38.487 0.000 0.000 0.580 105 N HN 0.731 nan 8.380 nan 0.000 0.627 109 V N 2.964 122.861 119.914 -0.028 0.000 2.323 109 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 109 V C 1.144 177.221 176.094 -0.030 0.000 1.041 109 V CA 1.996 64.286 62.300 -0.017 0.000 1.025 109 V CB -0.360 31.471 31.823 0.013 0.000 0.656 109 V HN 0.414 nan 8.190 nan 0.000 0.451 110 S N 1.428 117.111 115.700 -0.028 0.000 2.643 110 S HA 0.407 4.876 4.470 -0.000 0.000 0.329 110 S C -0.054 174.516 174.600 -0.050 0.000 1.193 110 S CA 0.058 58.238 58.200 -0.034 0.000 1.293 110 S CB -0.088 63.099 63.200 -0.022 0.000 1.205 110 S HN 0.539 nan 8.310 nan 0.000 0.550 111 A N 3.739 126.522 122.820 -0.061 0.000 2.269 111 A HA 0.820 5.140 4.320 -0.000 0.000 0.327 111 A C 0.614 178.120 177.584 -0.129 0.000 1.112 111 A CA -0.523 51.461 52.037 -0.087 0.000 0.865 111 A CB 0.718 19.706 19.000 -0.021 0.000 1.227 111 A HN 1.165 nan 8.150 nan 0.000 0.498 112 S N -0.145 115.409 115.700 -0.243 0.000 2.669 112 S HA 0.140 4.610 4.470 -0.000 0.000 0.270 112 S C 0.906 175.344 174.600 -0.270 0.000 1.225 112 S CA -0.074 57.947 58.200 -0.298 0.000 0.991 112 S CB 0.718 63.499 63.200 -0.698 0.000 0.987 112 S HN 0.799 nan 8.310 nan 0.000 0.552 113 N N 0.466 119.095 118.700 -0.119 0.000 2.409 113 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 113 N C 1.320 176.831 175.510 0.002 0.000 1.032 113 N CA 1.341 54.370 53.050 -0.035 0.000 0.898 113 N CB -0.077 38.447 38.487 0.061 0.000 0.971 113 N HN 0.953 nan 8.380 nan 0.000 0.441 114 W N -0.326 120.956 121.300 -0.030 0.000 2.808 114 W HA 0.187 4.847 4.660 -0.000 0.000 0.266 114 W C 2.014 178.529 176.519 -0.008 0.000 1.247 114 W CA -0.314 57.020 57.345 -0.019 0.000 1.440 114 W CB -1.405 28.051 29.460 -0.008 0.000 1.040 114 W HN -0.017 nan 8.180 nan 0.000 0.606 115 C N 2.952 121.813 119.300 -0.732 0.000 2.393 115 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 115 C C 3.193 178.101 174.990 -0.137 0.000 1.215 115 C CA 2.848 61.547 59.018 -0.532 0.000 1.743 115 C CB -1.445 25.886 27.740 -0.681 0.000 2.044 115 C HN 0.501 nan 8.230 nan 0.000 0.464 116 G N -0.738 107.845 108.800 -0.362 0.000 2.418 116 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 116 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 116 G C 1.746 176.522 174.900 -0.208 0.000 1.158 116 G CA 1.642 46.334 45.100 -0.680 0.000 0.771 116 G HN 0.571 nan 8.290 nan 0.000 0.545 117 T N 1.711 116.217 114.554 -0.081 0.000 2.708 117 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 117 T C 2.834 177.696 174.700 0.270 0.000 1.037 117 T CA 1.649 63.843 62.100 0.157 0.000 1.146 117 T CB -0.450 68.505 68.868 0.144 0.000 0.865 117 T HN 0.379 nan 8.240 nan 0.000 0.435 118 A N 1.459 124.407 122.820 0.213 0.000 1.908 118 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 118 A C 2.231 179.905 177.584 0.150 0.000 1.181 118 A CA 2.043 54.200 52.037 0.199 0.000 0.627 118 A CB -0.559 18.620 19.000 0.299 0.000 0.818 118 A HN 0.480 nan 8.150 nan 0.000 0.445 119 K N -1.742 118.753 120.400 0.157 0.000 2.097 119 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 119 K C 1.816 178.513 176.600 0.161 0.000 1.050 119 K CA 1.580 57.954 56.287 0.145 0.000 0.938 119 K CB -0.324 32.285 32.500 0.182 0.000 0.718 119 K HN 0.666 nan 8.250 nan 0.000 0.442 120 W N 0.933 122.226 121.300 -0.012 0.000 2.355 120 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 120 W C 1.462 177.988 176.519 0.012 0.000 1.206 120 W CA 1.221 58.556 57.345 -0.017 0.000 1.284 120 W CB -0.610 28.814 29.460 -0.060 0.000 1.145 120 W HN -0.175 nan 8.180 nan 0.000 0.502 121 V N 1.665 121.475 119.914 -0.172 0.000 2.295 121 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 121 V C 2.697 178.653 176.094 -0.230 0.000 1.049 121 V CA 2.663 64.733 62.300 -0.382 0.000 1.024 121 V CB -1.523 30.204 31.823 -0.159 0.000 0.648 121 V HN 0.434 nan 8.190 nan 0.000 0.447 122 S N 1.179 116.824 115.700 -0.091 0.000 2.442 122 S HA -0.206 4.263 4.470 -0.000 0.000 0.236 122 S C 1.569 176.135 174.600 -0.056 0.000 1.007 122 S CA 1.511 59.678 58.200 -0.055 0.000 0.965 122 S CB -0.341 62.855 63.200 -0.007 0.000 0.773 122 S HN 0.861 nan 8.310 nan 0.000 0.504 123 K N -0.610 119.749 120.400 -0.069 0.000 2.440 123 K HA 0.347 4.667 4.320 -0.000 0.000 0.207 123 K C 0.681 177.238 176.600 -0.072 0.000 1.112 123 K CA -0.198 56.065 56.287 -0.041 0.000 1.036 123 K CB 0.193 32.702 32.500 0.014 0.000 0.935 123 K HN 0.139 nan 8.250 nan 0.000 0.564 124 N N 0.386 118.973 118.700 -0.188 0.000 2.257 124 N HA 0.271 5.011 4.740 -0.000 0.000 0.200 124 N C 1.184 176.560 175.510 -0.225 0.000 1.163 124 N CA 0.311 53.241 53.050 -0.200 0.000 0.891 124 N CB 0.875 39.190 38.487 -0.287 0.000 1.067 124 N HN 0.149 nan 8.380 nan 0.000 0.497 125 I N -0.347 120.050 120.570 -0.288 0.000 3.674 125 I HA 0.144 4.314 4.170 -0.000 0.000 0.248 125 I C -0.185 175.855 176.117 -0.128 0.000 1.134 125 I CA 0.141 61.311 61.300 -0.217 0.000 1.519 125 I CB 0.694 38.500 38.000 -0.324 0.000 1.598 125 I HN -0.148 nan 8.210 nan 0.000 0.442 126 E N 0.570 120.694 120.200 -0.125 0.000 2.321 126 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 126 E C -0.502 176.062 176.600 -0.060 0.000 0.902 126 E CA -0.169 56.188 56.400 -0.073 0.000 0.758 126 E CB 1.742 31.408 29.700 -0.056 0.000 1.213 126 E HN 0.152 nan 8.360 nan 0.000 0.426 127 E N 1.985 122.163 120.200 -0.038 0.000 2.385 127 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 127 E C -0.467 176.120 176.600 -0.022 0.000 1.013 127 E CA 0.321 56.704 56.400 -0.028 0.000 0.866 127 E CB 0.190 29.879 29.700 -0.018 0.000 0.832 127 E HN 0.359 nan 8.360 nan 0.000 0.500 128 N N 0.175 118.866 118.700 -0.014 0.000 2.576 128 N HA 0.204 4.944 4.740 -0.000 0.000 0.269 128 N C -1.102 174.412 175.510 0.007 0.000 1.058 128 N CA -0.406 52.644 53.050 -0.000 0.000 0.860 128 N CB 1.412 39.907 38.487 0.015 0.000 1.249 128 N HN 0.102 nan 8.380 nan 0.000 0.525 129 C N -0.372 118.927 119.300 -0.001 0.000 3.253 129 C HA 0.620 5.080 4.460 -0.000 0.000 0.362 129 C C -1.621 173.362 174.990 -0.012 0.000 1.487 129 C CA -1.081 57.939 59.018 0.003 0.000 1.179 129 C CB 0.301 28.032 27.740 -0.015 0.000 1.660 129 C HN 0.512 nan 8.230 nan 0.000 0.438 130 I N 1.588 122.140 120.570 -0.031 0.000 2.466 130 I HA 0.478 4.647 4.170 -0.000 0.000 0.289 130 I C -0.792 175.285 176.117 -0.067 0.000 1.026 130 I CA -0.462 60.804 61.300 -0.056 0.000 1.078 130 I CB 1.691 39.637 38.000 -0.089 0.000 1.249 130 I HN 0.700 nan 8.210 nan 0.000 0.429 131 L N 8.668 129.862 121.223 -0.048 0.000 2.290 131 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 131 L C -0.780 176.061 176.870 -0.048 0.000 1.078 131 L CA 0.093 54.918 54.840 -0.024 0.000 0.815 131 L CB 1.146 43.223 42.059 0.030 0.000 1.162 131 L HN 0.342 nan 8.230 nan 0.000 0.435 132 V N 5.463 125.349 119.914 -0.046 0.000 2.409 132 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 132 V C -0.474 175.609 176.094 -0.019 0.000 1.017 132 V CA -0.606 61.659 62.300 -0.058 0.000 0.841 132 V CB 1.147 32.911 31.823 -0.099 0.000 1.003 132 V HN 0.846 nan 8.190 nan 0.000 0.426 136 S N -1.259 114.463 115.700 0.037 0.000 2.428 136 S HA 0.091 4.561 4.470 -0.000 0.000 0.230 136 S C 1.624 176.228 174.600 0.006 0.000 1.014 136 S CA 2.438 60.656 58.200 0.029 0.000 0.957 136 S CB -0.065 63.150 63.200 0.025 0.000 0.784 136 S HN 0.586 nan 8.310 nan 0.000 0.499 137 T N 0.956 115.504 114.554 -0.010 0.000 3.075 137 T HA 0.238 4.588 4.350 -0.000 0.000 0.251 137 T C 0.688 175.305 174.700 -0.138 0.000 0.979 137 T CA 0.715 62.793 62.100 -0.037 0.000 1.033 137 T CB 0.446 69.318 68.868 0.006 0.000 1.104 137 T HN 0.697 nan 8.240 nan 0.000 0.473 138 T N 0.880 115.317 114.554 -0.195 0.000 2.942 138 T HA 0.663 5.013 4.350 -0.000 0.000 0.289 138 T C -0.888 173.723 174.700 -0.148 0.000 1.044 138 T CA -0.597 61.304 62.100 -0.332 0.000 1.023 138 T CB 1.972 70.555 68.868 -0.475 0.000 1.123 138 T HN -0.080 nan 8.240 nan 0.000 0.512 139 T N 2.355 116.822 114.554 -0.144 0.000 2.847 139 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 139 T C -1.204 173.439 174.700 -0.095 0.000 0.998 139 T CA -0.735 61.329 62.100 -0.060 0.000 0.967 139 T CB 0.896 69.766 68.868 0.004 0.000 0.954 139 T HN 0.615 nan 8.240 nan 0.000 0.441 140 D N 2.974 123.322 120.400 -0.087 0.000 2.210 140 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 140 D C -0.057 176.155 176.300 -0.145 0.000 1.078 140 D CA -0.267 53.640 54.000 -0.155 0.000 0.875 140 D CB 1.816 42.547 40.800 -0.116 0.000 1.175 140 D HN 0.451 nan 8.370 nan 0.000 0.440 141 I N 3.340 123.793 120.570 -0.195 0.000 2.563 141 I HA 0.178 4.348 4.170 -0.000 0.000 0.276 141 I C -0.648 175.354 176.117 -0.192 0.000 1.074 141 I CA -0.558 60.654 61.300 -0.146 0.000 1.124 141 I CB 0.980 38.925 38.000 -0.092 0.000 1.225 141 I HN 0.041 nan 8.210 nan 0.000 0.482 142 I N 7.405 127.861 120.570 -0.190 0.000 2.330 142 I HA 0.378 4.547 4.170 -0.000 0.000 0.289 142 I C -2.183 173.871 176.117 -0.106 0.000 1.001 142 I CA -2.764 58.413 61.300 -0.206 0.000 1.193 142 I CB 0.955 38.843 38.000 -0.187 0.000 1.345 142 I HN 0.190 nan 8.210 nan 0.000 0.461 143 P HA 0.404 nan 4.420 nan 0.000 0.279 143 P C -0.661 176.542 177.300 -0.161 0.000 1.239 143 P CA -0.199 62.828 63.100 -0.122 0.000 0.789 143 P CB 1.631 33.219 31.700 -0.186 0.000 0.933 144 I N 2.497 122.990 120.570 -0.128 0.000 2.478 144 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 144 I C -0.526 175.526 176.117 -0.108 0.000 1.042 144 I CA -1.018 60.222 61.300 -0.100 0.000 1.067 144 I CB 2.382 40.355 38.000 -0.045 0.000 1.233 144 I HN -0.002 nan 8.210 nan 0.000 0.431 145 V N 5.299 125.138 119.914 -0.126 0.000 2.531 145 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 145 V C 0.089 176.156 176.094 -0.044 0.000 1.034 145 V CA -0.615 61.634 62.300 -0.086 0.000 0.865 145 V CB 1.652 33.395 31.823 -0.134 0.000 0.995 145 V HN 0.795 nan 8.190 nan 0.000 0.424 146 E N 3.301 123.491 120.200 -0.018 0.000 2.328 146 E HA -0.269 4.081 4.350 -0.000 0.000 0.233 146 E C 1.246 177.839 176.600 -0.011 0.000 1.219 146 E CA 1.179 57.575 56.400 -0.008 0.000 0.717 146 E CB -1.378 28.321 29.700 -0.001 0.000 1.210 146 E HN 1.704 nan 8.360 nan 0.000 0.381 147 G N -0.694 108.096 108.800 -0.017 0.000 2.143 147 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 147 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 147 G C 0.062 174.956 174.900 -0.009 0.000 0.991 147 G CA 0.814 45.906 45.100 -0.013 0.000 0.689 147 G HN 0.143 nan 8.290 nan 0.000 0.522 148 K N 0.081 120.468 120.400 -0.021 0.000 2.324 148 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 148 K C 0.021 176.603 176.600 -0.030 0.000 0.932 148 K CA -0.869 55.408 56.287 -0.017 0.000 0.799 148 K CB 2.453 34.939 32.500 -0.023 0.000 1.154 148 K HN 0.094 nan 8.250 nan 0.000 0.425 149 V N 2.746 122.666 119.914 0.010 0.000 2.387 149 V HA 0.066 4.186 4.120 -0.000 0.000 0.260 149 V C 0.713 176.810 176.094 0.004 0.000 1.054 149 V CA -0.392 61.930 62.300 0.037 0.000 0.967 149 V CB 1.004 32.912 31.823 0.141 0.000 1.036 149 V HN 0.484 nan 8.190 nan 0.000 0.481 150 V N 5.780 125.632 119.914 -0.103 0.000 2.993 150 V HA 0.561 4.681 4.120 -0.000 0.000 0.377 150 V C 0.903 176.930 176.094 -0.112 0.000 1.318 150 V CA 0.265 62.477 62.300 -0.147 0.000 1.312 150 V CB 0.078 31.699 31.823 -0.336 0.000 1.342 150 V HN 0.882 nan 8.190 nan 0.000 0.544 151 A N 0.327 123.128 122.820 -0.032 0.000 2.279 151 A HA 0.728 5.048 4.320 -0.000 0.000 0.303 151 A C 0.177 177.785 177.584 0.040 0.000 1.108 151 A CA -0.568 51.436 52.037 -0.054 0.000 0.830 151 A CB 0.500 19.346 19.000 -0.256 0.000 1.106 151 A HN 0.410 nan 8.150 nan 0.000 0.493 152 E N 0.335 120.543 120.200 0.013 0.000 2.415 152 E HA 0.063 4.412 4.350 -0.000 0.000 0.262 152 E C 0.325 177.028 176.600 0.171 0.000 1.038 152 E CA 0.114 56.556 56.400 0.069 0.000 0.921 152 E CB 0.665 30.386 29.700 0.034 0.000 0.950 152 E HN 0.562 nan 8.360 nan 0.000 0.438 153 K N 0.162 120.675 120.400 0.189 0.000 2.137 153 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 153 K C 1.047 177.795 176.600 0.248 0.000 1.052 153 K CA 0.735 57.174 56.287 0.253 0.000 0.961 153 K CB -0.174 32.409 32.500 0.139 0.000 0.741 153 K HN 0.616 nan 8.250 nan 0.000 0.452 154 T N -1.163 113.488 114.554 0.161 0.000 2.934 154 T HA 0.199 4.549 4.350 -0.000 0.000 0.283 154 T C 0.439 175.222 174.700 0.139 0.000 1.005 154 T CA -0.873 61.309 62.100 0.138 0.000 1.041 154 T CB 1.402 70.320 68.868 0.084 0.000 1.042 154 T HN -0.144 nan 8.240 nan 0.000 0.505 155 D N 0.140 120.623 120.400 0.138 0.000 2.144 155 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 155 D C 1.943 178.293 176.300 0.083 0.000 0.984 155 D CA 0.767 54.844 54.000 0.127 0.000 0.834 155 D CB -0.258 40.630 40.800 0.146 0.000 0.955 155 D HN 0.455 nan 8.370 nan 0.000 0.465 156 L N 1.472 122.734 121.223 0.066 0.000 2.012 156 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 156 L C 1.788 178.671 176.870 0.022 0.000 1.073 156 L CA 1.844 56.708 54.840 0.040 0.000 0.748 156 L CB -0.492 41.585 42.059 0.031 0.000 0.891 156 L HN -0.041 nan 8.230 nan 0.000 0.431 157 E N -0.901 119.315 120.200 0.027 0.000 2.208 157 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 157 E C 2.249 178.844 176.600 -0.009 0.000 0.988 157 E CA 0.699 57.106 56.400 0.012 0.000 0.828 157 E CB -0.049 29.668 29.700 0.029 0.000 0.763 157 E HN 0.501 nan 8.360 nan 0.000 0.478 158 R N 0.436 120.932 120.500 -0.007 0.000 2.073 158 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 158 R C 1.197 177.464 176.300 -0.056 0.000 1.120 158 R CA 0.364 56.431 56.100 -0.055 0.000 0.967 158 R CB -0.187 30.059 30.300 -0.090 0.000 0.862 158 R HN 0.068 nan 8.270 nan 0.000 0.436 162 H N 0.356 119.423 119.070 -0.004 0.000 2.861 162 H HA -0.151 4.405 4.556 -0.000 0.000 0.289 162 H C 0.509 175.814 175.328 -0.039 0.000 1.176 162 H CA 1.432 57.475 56.048 -0.009 0.000 1.146 162 H CB -1.311 28.449 29.762 -0.003 0.000 1.330 162 H HN 0.421 nan 8.280 nan 0.000 0.379 163 E N -0.156 120.036 120.200 -0.013 0.000 2.481 163 E HA 0.222 4.572 4.350 -0.000 0.000 0.198 163 E C -0.171 176.330 176.600 -0.165 0.000 1.027 163 E CA -0.035 56.300 56.400 -0.109 0.000 0.900 163 E CB 0.774 30.368 29.700 -0.176 0.000 0.993 163 E HN 0.185 nan 8.360 nan 0.000 0.482 164 L N 1.163 122.337 121.223 -0.082 0.000 2.505 164 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 164 L C -2.027 174.848 176.870 0.010 0.000 0.954 164 L CA -1.033 53.762 54.840 -0.075 0.000 0.852 164 L CB 1.803 43.836 42.059 -0.044 0.000 1.282 164 L HN -0.108 nan 8.230 nan 0.000 0.403 165 L N 4.774 125.990 121.223 -0.012 0.000 2.385 165 L HA 0.520 4.859 4.340 -0.000 0.000 0.273 165 L C -1.468 175.414 176.870 0.020 0.000 0.990 165 L CA -0.072 54.814 54.840 0.076 0.000 0.821 165 L CB 1.881 43.992 42.059 0.086 0.000 1.279 165 L HN 0.601 nan 8.230 nan 0.000 0.412 166 Y N 5.272 125.616 120.300 0.074 0.000 2.826 166 Y HA 0.446 4.996 4.550 -0.000 0.000 0.371 166 Y C -0.029 175.843 175.900 -0.046 0.000 1.252 166 Y CA -0.141 57.950 58.100 -0.014 0.000 1.813 166 Y CB 0.403 38.794 38.460 -0.115 0.000 1.913 166 Y HN 0.427 nan 8.280 nan 0.000 0.447 167 V N -1.132 118.812 119.914 0.050 0.000 2.656 167 V HA 1.068 5.188 4.120 -0.000 0.000 0.307 167 V C -0.047 176.050 176.094 0.005 0.000 1.051 167 V CA -0.630 61.658 62.300 -0.020 0.000 0.893 167 V CB 1.493 33.339 31.823 0.038 0.000 0.999 167 V HN 0.357 nan 8.190 nan 0.000 0.426 168 G N 1.487 110.240 108.800 -0.079 0.000 2.798 168 G HA2 0.517 4.477 3.960 -0.000 0.000 0.286 168 G HA3 0.517 4.477 3.960 -0.000 0.000 0.286 168 G C 0.189 175.164 174.900 0.125 0.000 1.389 168 G CA 0.220 45.348 45.100 0.047 0.000 0.894 168 G HN 0.698 nan 8.290 nan 0.000 0.488 169 T N 0.077 114.761 114.554 0.217 0.000 2.904 169 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 169 T C 1.930 176.682 174.700 0.087 0.000 1.059 169 T CA 1.353 63.633 62.100 0.301 0.000 1.137 169 T CB -0.225 68.760 68.868 0.195 0.000 0.879 169 T HN 0.250 nan 8.240 nan 0.000 0.467 170 L N -1.108 120.091 121.223 -0.039 0.000 2.678 170 L HA 0.334 4.674 4.340 -0.000 0.000 0.211 170 L C 2.104 178.876 176.870 -0.165 0.000 1.043 170 L CA -0.026 54.722 54.840 -0.154 0.000 0.881 170 L CB 0.029 41.995 42.059 -0.154 0.000 1.361 170 L HN -0.167 nan 8.230 nan 0.000 0.484 171 R N 0.228 120.674 120.500 -0.090 0.000 2.319 171 R HA 0.107 4.447 4.340 -0.000 0.000 0.204 171 R C -0.164 176.106 176.300 -0.049 0.000 0.954 171 R CA 0.121 56.199 56.100 -0.037 0.000 1.066 171 R CB -0.217 30.089 30.300 0.010 0.000 0.991 171 R HN 0.158 nan 8.270 nan 0.000 0.486 172 T N 3.657 118.123 114.554 -0.147 0.000 2.737 172 T HA 0.164 4.514 4.350 -0.000 0.000 0.296 172 T C -2.385 172.222 174.700 -0.155 0.000 0.922 172 T CA -1.422 60.571 62.100 -0.178 0.000 1.079 172 T CB 1.220 69.904 68.868 -0.305 0.000 0.892 172 T HN -0.083 nan 8.240 nan 0.000 0.514 173 P HA 0.148 nan 4.420 nan 0.000 0.264 173 P C 0.912 178.139 177.300 -0.123 0.000 1.193 173 P CA -0.070 63.008 63.100 -0.036 0.000 0.763 173 P CB 0.451 32.198 31.700 0.078 0.000 0.810 174 I N 2.175 122.606 120.570 -0.232 0.000 2.264 174 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 174 I C 2.089 178.004 176.117 -0.337 0.000 1.111 174 I CA 2.058 63.108 61.300 -0.417 0.000 1.382 174 I CB -0.366 37.269 38.000 -0.609 0.000 1.060 174 I HN 0.411 nan 8.210 nan 0.000 0.418 175 S N -0.646 114.970 115.700 -0.139 0.000 2.442 175 S HA -0.284 4.186 4.470 -0.000 0.000 0.236 175 S C 2.029 176.658 174.600 0.048 0.000 1.007 175 S CA 1.047 59.249 58.200 0.004 0.000 0.965 175 S CB -0.775 62.443 63.200 0.031 0.000 0.773 175 S HN 0.554 nan 8.310 nan 0.000 0.504 176 H N 1.601 120.643 119.070 -0.046 0.000 2.457 176 H HA 0.113 4.669 4.556 -0.000 0.000 0.294 176 H C 1.688 177.020 175.328 0.006 0.000 1.064 176 H CA 1.350 57.385 56.048 -0.022 0.000 1.330 176 H CB -0.123 29.614 29.762 -0.042 0.000 1.395 176 H HN 0.441 nan 8.280 nan 0.000 0.541 177 L N -0.299 120.943 121.223 0.032 0.000 2.313 177 L HA 0.112 4.451 4.340 -0.000 0.000 0.214 177 L C 0.947 177.900 176.870 0.138 0.000 1.119 177 L CA 0.646 55.535 54.840 0.081 0.000 0.809 177 L CB 0.160 42.311 42.059 0.153 0.000 0.933 177 L HN 0.318 nan 8.230 nan 0.000 0.449 178 G N -0.267 108.639 108.800 0.177 0.000 2.380 178 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.305 178 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.305 178 G C -0.289 174.716 174.900 0.176 0.000 1.672 178 G CA -0.381 44.808 45.100 0.148 0.000 0.904 178 G HN 0.185 nan 8.290 nan 0.000 0.686 179 N N -0.777 117.976 118.700 0.089 0.000 2.398 179 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 179 N C 0.669 176.228 175.510 0.082 0.000 1.122 179 N CA 0.521 53.624 53.050 0.087 0.000 0.866 179 N CB 0.622 39.136 38.487 0.046 0.000 0.970 179 N HN 0.692 nan 8.380 nan 0.000 0.462 180 T N -1.636 112.955 114.554 0.061 0.000 2.896 180 T HA 0.653 5.003 4.350 -0.000 0.000 0.297 180 T C -1.109 173.566 174.700 -0.042 0.000 1.108 180 T CA -0.820 61.296 62.100 0.027 0.000 1.004 180 T CB 2.502 71.379 68.868 0.015 0.000 1.159 180 T HN 0.068 nan 8.240 nan 0.000 0.499 181 I N 0.891 121.418 120.570 -0.072 0.000 2.827 181 I HA 0.618 4.788 4.170 -0.000 0.000 0.298 181 I C -0.334 175.753 176.117 -0.049 0.000 1.235 181 I CA -0.246 60.939 61.300 -0.191 0.000 1.021 181 I CB 2.470 40.206 38.000 -0.440 0.000 1.259 181 I HN 0.893 nan 8.210 nan 0.000 0.427 182 S N 5.678 121.352 115.700 -0.043 0.000 2.516 182 S HA 0.489 4.958 4.470 -0.000 0.000 0.282 182 S C -0.981 173.702 174.600 0.139 0.000 1.286 182 S CA 0.147 58.367 58.200 0.033 0.000 1.066 182 S CB -0.184 63.018 63.200 0.003 0.000 0.884 182 S HN 0.435 nan 8.310 nan 0.000 0.491 183 F N 4.911 124.844 119.950 -0.027 0.000 2.585 183 F HA 0.425 4.952 4.527 -0.000 0.000 0.319 183 F C 0.048 175.845 175.800 -0.005 0.000 1.165 183 F CA -0.890 57.104 58.000 -0.011 0.000 0.949 183 F CB 0.988 39.988 39.000 -0.000 0.000 1.218 183 F HN 0.794 nan 8.300 nan 0.000 0.453 184 K N 4.694 124.775 120.400 -0.533 0.000 3.156 184 K HA -0.193 4.127 4.320 -0.000 0.000 0.266 184 K C 0.956 177.450 176.600 -0.177 0.000 0.966 184 K CA 0.926 56.961 56.287 -0.420 0.000 0.719 184 K CB -1.567 30.582 32.500 -0.584 0.000 1.333 184 K HN 1.448 nan 8.250 nan 0.000 0.468 185 G N -1.164 107.575 108.800 -0.102 0.000 2.189 185 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.267 185 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.267 185 G C 0.117 175.006 174.900 -0.018 0.000 0.975 185 G CA 0.402 45.472 45.100 -0.049 0.000 0.644 185 G HN 1.006 nan 8.290 nan 0.000 0.537 186 V N -1.987 117.930 119.914 0.004 0.000 2.604 186 V HA 0.760 4.880 4.120 -0.000 0.000 0.305 186 V C -0.186 175.942 176.094 0.057 0.000 1.043 186 V CA -0.843 61.476 62.300 0.031 0.000 0.888 186 V CB 2.094 33.942 31.823 0.042 0.000 0.995 186 V HN 0.194 nan 8.190 nan 0.000 0.429 187 D N 3.633 124.056 120.400 0.037 0.000 2.363 187 D HA 0.344 4.984 4.640 -0.000 0.000 0.263 187 D C 0.120 176.448 176.300 0.048 0.000 1.258 187 D CA 0.678 54.697 54.000 0.033 0.000 0.907 187 D CB 0.647 41.457 40.800 0.017 0.000 1.107 187 D HN 0.863 nan 8.370 nan 0.000 0.495 188 T N 3.883 118.473 114.554 0.060 0.000 2.855 188 T HA 0.354 4.703 4.350 -0.000 0.000 0.281 188 T C 0.071 174.793 174.700 0.038 0.000 1.007 188 T CA -0.993 61.145 62.100 0.063 0.000 1.009 188 T CB 0.903 69.830 68.868 0.099 0.000 0.983 188 T HN 0.288 nan 8.240 nan 0.000 0.455 189 N N 1.591 120.312 118.700 0.035 0.000 2.503 189 N HA 0.453 5.193 4.740 -0.000 0.000 0.267 189 N C -0.080 175.455 175.510 0.040 0.000 1.214 189 N CA -0.460 52.612 53.050 0.037 0.000 0.959 189 N CB 0.992 39.499 38.487 0.033 0.000 1.142 189 N HN 0.549 nan 8.380 nan 0.000 0.455 190 V N -2.273 117.679 119.914 0.063 0.000 3.046 190 V HA 0.638 4.758 4.120 -0.000 0.000 0.316 190 V C 0.474 176.616 176.094 0.080 0.000 1.104 190 V CA -1.018 61.330 62.300 0.080 0.000 1.006 190 V CB 1.608 33.518 31.823 0.146 0.000 1.058 190 V HN 0.611 nan 8.190 nan 0.000 0.440 191 S N 1.008 116.770 115.700 0.103 0.000 2.593 191 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 191 S C 1.206 175.844 174.600 0.063 0.000 1.334 191 S CA 0.213 58.479 58.200 0.110 0.000 1.015 191 S CB 1.062 64.403 63.200 0.234 0.000 0.912 191 S HN 1.862 nan 8.310 nan 0.000 0.541 192 S N 1.521 117.229 115.700 0.013 0.000 2.540 192 S HA 0.257 4.727 4.470 -0.000 0.000 0.218 192 S C 0.170 174.716 174.600 -0.090 0.000 0.977 192 S CA -0.508 57.681 58.200 -0.018 0.000 0.918 192 S CB -0.132 63.061 63.200 -0.012 0.000 0.806 192 S HN 0.703 nan 8.310 nan 0.000 0.496 193 E N 1.509 121.583 120.200 -0.209 0.000 2.408 193 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 193 E C -0.961 175.355 176.600 -0.473 0.000 1.110 193 E CA -0.269 55.851 56.400 -0.466 0.000 0.929 193 E CB 0.231 29.342 29.700 -0.981 0.000 0.971 193 E HN 0.466 nan 8.360 nan 0.000 0.438 194 Y N 2.398 122.392 120.300 -0.510 0.000 2.620 194 Y HA 0.021 4.571 4.550 -0.000 0.000 0.352 194 Y C -0.054 175.693 175.900 -0.255 0.000 1.140 194 Y CA 0.083 58.010 58.100 -0.288 0.000 1.529 194 Y CB -0.479 37.874 38.460 -0.177 0.000 1.321 194 Y HN 0.349 nan 8.280 nan 0.000 0.501 195 F N 2.119 121.906 119.950 -0.273 0.000 2.619 195 F HA 0.529 5.056 4.527 -0.000 0.000 0.281 195 F C 0.871 176.491 175.800 -0.300 0.000 1.065 195 F CA 0.095 57.957 58.000 -0.231 0.000 1.304 195 F CB -0.188 38.741 39.000 -0.117 0.000 1.059 195 F HN 0.389 nan 8.300 nan 0.000 0.648 196 A N 0.805 123.542 122.820 -0.139 0.000 2.449 196 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 196 A C -0.736 176.694 177.584 -0.258 0.000 1.048 196 A CA -0.556 51.382 52.037 -0.166 0.000 0.708 196 A CB 1.342 20.288 19.000 -0.090 0.000 1.274 196 A HN 0.196 nan 8.150 nan 0.000 0.410 197 I N -1.597 118.846 120.570 -0.212 0.000 3.170 197 I HA 0.608 4.778 4.170 -0.000 0.000 0.312 197 I C 1.191 177.178 176.117 -0.218 0.000 1.085 197 I CA -0.388 60.780 61.300 -0.220 0.000 0.999 197 I CB 1.728 39.624 38.000 -0.174 0.000 1.233 197 I HN 0.616 nan 8.210 nan 0.000 0.467 198 T N -0.715 113.665 114.554 -0.289 0.000 2.897 198 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 198 T C 1.738 176.347 174.700 -0.152 0.000 1.084 198 T CA 1.201 63.101 62.100 -0.333 0.000 1.123 198 T CB -0.551 67.893 68.868 -0.706 0.000 0.865 198 T HN 0.762 nan 8.240 nan 0.000 0.496 199 A N 2.625 125.288 122.820 -0.261 0.000 1.883 199 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 199 A C 2.228 179.701 177.584 -0.185 0.000 1.186 199 A CA 1.735 53.508 52.037 -0.441 0.000 0.624 199 A CB -0.771 17.482 19.000 -1.245 0.000 0.822 199 A HN 0.469 nan 8.150 nan 0.000 0.444 200 D N -0.050 120.321 120.400 -0.049 0.000 2.144 200 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 200 D C 1.890 178.244 176.300 0.090 0.000 0.984 200 D CA 1.230 55.293 54.000 0.105 0.000 0.834 200 D CB -0.287 40.557 40.800 0.073 0.000 0.955 200 D HN 0.561 nan 8.370 nan 0.000 0.465 201 I N 0.850 121.471 120.570 0.084 0.000 2.193 201 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 201 I C 2.445 178.674 176.117 0.186 0.000 1.084 201 I CA 0.674 62.077 61.300 0.173 0.000 1.365 201 I CB -0.209 37.962 38.000 0.285 0.000 1.064 201 I HN -0.123 nan 8.210 nan 0.000 0.410 202 S N 0.619 116.458 115.700 0.232 0.000 2.365 202 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 202 S C 2.115 176.765 174.600 0.082 0.000 1.039 202 S CA 1.497 59.804 58.200 0.179 0.000 1.033 202 S CB -0.494 62.823 63.200 0.196 0.000 0.887 202 S HN 0.215 nan 8.310 nan 0.000 0.447 203 V N 1.480 121.451 119.914 0.096 0.000 2.255 203 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 203 V C 2.364 178.495 176.094 0.062 0.000 1.051 203 V CA 1.641 64.001 62.300 0.100 0.000 1.018 203 V CB -0.829 31.100 31.823 0.177 0.000 0.641 203 V HN 0.348 nan 8.190 nan 0.000 0.445 204 V N -0.213 119.740 119.914 0.065 0.000 2.324 204 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 204 V C 1.953 178.047 176.094 0.000 0.000 1.060 204 V CA 1.924 64.248 62.300 0.040 0.000 1.042 204 V CB -0.521 31.335 31.823 0.055 0.000 0.650 204 V HN 0.485 nan 8.190 nan 0.000 0.450 205 L N -0.429 120.775 121.223 -0.032 0.000 2.629 205 L HA 0.175 4.514 4.340 -0.000 0.000 0.230 205 L C 0.650 177.454 176.870 -0.109 0.000 1.151 205 L CA 0.131 54.896 54.840 -0.125 0.000 0.924 205 L CB -0.695 41.180 42.059 -0.307 0.000 1.137 205 L HN 0.423 nan 8.230 nan 0.000 0.457 206 E N 0.183 120.358 120.200 -0.041 0.000 2.228 206 E HA -0.232 4.118 4.350 -0.000 0.000 0.213 206 E C 0.568 177.151 176.600 -0.029 0.000 1.282 206 E CA 0.042 56.429 56.400 -0.022 0.000 0.707 206 E CB -0.566 29.120 29.700 -0.023 0.000 1.150 206 E HN 0.329 nan 8.360 nan 0.000 0.362 207 K N -0.527 119.862 120.400 -0.019 0.000 2.354 207 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 207 K C 0.710 177.326 176.600 0.027 0.000 1.045 207 K CA 0.936 57.218 56.287 -0.007 0.000 1.026 207 K CB 1.098 33.595 32.500 -0.005 0.000 0.866 207 K HN 0.288 nan 8.250 nan 0.000 0.530 208 V N -0.789 119.150 119.914 0.042 0.000 2.808 208 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 208 V C -0.009 176.123 176.094 0.063 0.000 1.099 208 V CA -0.951 61.382 62.300 0.054 0.000 0.920 208 V CB 1.588 33.448 31.823 0.060 0.000 1.014 208 V HN 0.196 nan 8.190 nan 0.000 0.425 209 T N 0.583 115.172 114.554 0.058 0.000 2.770 209 T HA 0.300 4.650 4.350 -0.000 0.000 0.281 209 T C 1.212 175.964 174.700 0.087 0.000 0.981 209 T CA 0.616 62.750 62.100 0.057 0.000 0.955 209 T CB 0.804 69.694 68.868 0.036 0.000 1.060 209 T HN 0.852 nan 8.240 nan 0.000 0.531 210 T N 1.257 115.852 114.554 0.067 0.000 2.684 210 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 210 T C 1.845 176.589 174.700 0.073 0.000 1.036 210 T CA 1.624 63.764 62.100 0.066 0.000 1.148 210 T CB -0.404 68.477 68.868 0.022 0.000 0.863 210 T HN 0.825 nan 8.240 nan 0.000 0.436 211 E N 1.764 121.993 120.200 0.047 0.000 2.338 211 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 211 E C 1.455 178.086 176.600 0.053 0.000 1.007 211 E CA 0.790 57.212 56.400 0.036 0.000 0.849 211 E CB -0.333 29.374 29.700 0.013 0.000 0.774 211 E HN 0.623 nan 8.360 nan 0.000 0.506 212 E N 0.065 120.310 120.200 0.076 0.000 2.478 212 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 212 E C -0.023 176.648 176.600 0.118 0.000 1.045 212 E CA -0.189 56.255 56.400 0.072 0.000 0.868 212 E CB -0.018 29.715 29.700 0.055 0.000 0.885 212 E HN 0.296 nan 8.360 nan 0.000 0.505 213 Y N 1.796 122.105 120.300 0.014 0.000 2.623 213 Y HA 0.005 4.555 4.550 -0.000 0.000 0.341 213 Y C 0.945 176.851 175.900 0.010 0.000 1.292 213 Y CA -0.278 57.834 58.100 0.019 0.000 1.840 213 Y CB 0.085 38.556 38.460 0.018 0.000 1.865 213 Y HN -0.083 nan 8.280 nan 0.000 0.440 214 T N 2.184 116.862 114.554 0.207 0.000 2.904 214 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 214 T C 0.980 175.770 174.700 0.150 0.000 1.059 214 T CA 0.791 62.968 62.100 0.128 0.000 1.137 214 T CB -0.452 68.448 68.868 0.052 0.000 0.879 214 T HN 0.714 nan 8.240 nan 0.000 0.467 215 C N 2.054 121.468 119.300 0.189 0.000 2.580 215 C HA 0.438 4.898 4.460 -0.000 0.000 0.371 215 C C 0.387 175.533 174.990 0.261 0.000 1.308 215 C CA -1.854 57.270 59.018 0.177 0.000 2.428 215 C CB 0.081 27.895 27.740 0.123 0.000 2.529 215 C HN 0.295 nan 8.230 nan 0.000 0.657 216 D N 1.735 122.248 120.400 0.188 0.000 2.399 216 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 216 D C 0.622 177.067 176.300 0.243 0.000 1.133 216 D CA 0.683 54.782 54.000 0.164 0.000 0.890 216 D CB 1.148 42.021 40.800 0.122 0.000 1.201 216 D HN 0.896 nan 8.370 nan 0.000 0.432 217 T N -0.746 113.897 114.554 0.148 0.000 2.913 217 T HA 0.221 4.571 4.350 -0.000 0.000 0.297 217 T C -1.783 173.007 174.700 0.150 0.000 1.029 217 T CA -1.449 60.740 62.100 0.148 0.000 1.104 217 T CB 1.382 70.221 68.868 -0.048 0.000 0.964 217 T HN 0.015 nan 8.240 nan 0.000 0.532 218 P HA -0.111 nan 4.420 nan 0.000 0.216 218 P C 0.901 178.284 177.300 0.138 0.000 1.153 218 P CA 1.251 64.405 63.100 0.090 0.000 0.858 218 P CB -0.010 31.551 31.700 -0.231 0.000 0.789 219 D N -2.732 117.721 120.400 0.088 0.000 2.368 219 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 219 D C 1.278 177.611 176.300 0.055 0.000 1.112 219 D CA 0.215 54.266 54.000 0.085 0.000 0.834 219 D CB -0.917 39.921 40.800 0.063 0.000 0.953 219 D HN 0.191 nan 8.370 nan 0.000 0.505 220 G N 0.263 109.094 108.800 0.051 0.000 2.168 220 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 220 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 220 G C 0.421 175.318 174.900 -0.006 0.000 0.977 220 G CA 0.778 45.894 45.100 0.026 0.000 0.659 220 G HN 0.503 nan 8.290 nan 0.000 0.533 221 K N 0.012 120.400 120.400 -0.020 0.000 2.646 221 K HA 0.568 4.888 4.320 -0.000 0.000 0.270 221 K C 1.399 177.947 176.600 -0.087 0.000 1.026 221 K CA -0.419 55.843 56.287 -0.042 0.000 1.043 221 K CB 0.140 32.620 32.500 -0.033 0.000 1.383 221 K HN 0.251 nan 8.250 nan 0.000 0.513 222 G N -0.081 108.666 108.800 -0.088 0.000 2.664 222 G HA2 0.031 3.991 3.960 -0.000 0.000 0.242 222 G HA3 0.031 3.991 3.960 -0.000 0.000 0.242 222 G C 0.567 175.344 174.900 -0.205 0.000 1.225 222 G CA -0.183 44.843 45.100 -0.124 0.000 0.849 222 G HN 0.621 nan 8.290 nan 0.000 0.581 223 T N -2.091 112.304 114.554 -0.266 0.000 3.105 223 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 223 T C 0.645 175.260 174.700 -0.142 0.000 1.047 223 T CA 0.238 62.092 62.100 -0.410 0.000 0.944 223 T CB -0.270 68.251 68.868 -0.579 0.000 1.016 223 T HN 0.671 nan 8.240 nan 0.000 0.544 224 D N 1.179 121.529 120.400 -0.083 0.000 2.369 224 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 224 D C 1.073 177.375 176.300 0.003 0.000 1.271 224 D CA -0.629 53.355 54.000 -0.026 0.000 0.942 224 D CB 1.573 42.356 40.800 -0.027 0.000 1.129 224 D HN 0.055 nan 8.370 nan 0.000 0.476 225 K N 0.147 120.556 120.400 0.015 0.000 2.009 225 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 225 K C 2.346 178.957 176.600 0.018 0.000 1.049 225 K CA 1.161 57.462 56.287 0.025 0.000 0.929 225 K CB -0.053 32.459 32.500 0.020 0.000 0.714 225 K HN 0.388 nan 8.250 nan 0.000 0.440 226 R N 0.196 120.700 120.500 0.006 0.000 2.073 226 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 226 R C 2.213 178.510 176.300 -0.004 0.000 1.134 226 R CA 1.985 58.086 56.100 0.002 0.000 0.952 226 R CB -0.192 30.106 30.300 -0.004 0.000 0.850 226 R HN 0.143 nan 8.270 nan 0.000 0.433 227 S N 0.070 115.762 115.700 -0.012 0.000 2.383 227 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 227 S C 1.929 176.525 174.600 -0.007 0.000 1.030 227 S CA 1.556 59.743 58.200 -0.022 0.000 1.002 227 S CB -0.084 63.089 63.200 -0.044 0.000 0.829 227 S HN 0.350 nan 8.310 nan 0.000 0.467 228 S N 1.362 117.073 115.700 0.017 0.000 2.406 228 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 228 S C 1.730 176.349 174.600 0.032 0.000 1.020 228 S CA 0.640 58.870 58.200 0.050 0.000 0.965 228 S CB -0.268 62.989 63.200 0.096 0.000 0.798 228 S HN 0.371 nan 8.310 nan 0.000 0.488 229 L N 0.790 122.026 121.223 0.022 0.000 2.156 229 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 229 L C 2.254 179.120 176.870 -0.007 0.000 1.095 229 L CA 0.616 55.467 54.840 0.018 0.000 0.770 229 L CB -0.543 41.529 42.059 0.021 0.000 0.914 229 L HN 0.189 nan 8.230 nan 0.000 0.439 230 V N -0.037 119.866 119.914 -0.019 0.000 2.261 230 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 230 V C 2.633 178.683 176.094 -0.074 0.000 1.047 230 V CA 1.794 64.067 62.300 -0.046 0.000 1.015 230 V CB -0.563 31.233 31.823 -0.044 0.000 0.642 230 V HN 0.409 nan 8.190 nan 0.000 0.446 231 R N -0.473 119.996 120.500 -0.051 0.000 2.083 231 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 231 R C 2.252 178.513 176.300 -0.064 0.000 1.137 231 R CA 1.833 57.898 56.100 -0.059 0.000 0.951 231 R CB -0.477 29.815 30.300 -0.013 0.000 0.851 231 R HN 0.446 nan 8.270 nan 0.000 0.434 232 I N 0.390 120.941 120.570 -0.031 0.000 2.286 232 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 232 I C 2.064 178.154 176.117 -0.044 0.000 1.115 232 I CA 1.183 62.473 61.300 -0.017 0.000 1.392 232 I CB -0.158 37.858 38.000 0.027 0.000 1.065 232 I HN 0.099 nan 8.210 nan 0.000 0.418 233 S N 0.350 116.008 115.700 -0.070 0.000 2.419 233 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 233 S C 1.845 176.342 174.600 -0.172 0.000 1.016 233 S CA 1.050 59.186 58.200 -0.106 0.000 0.974 233 S CB -0.165 62.984 63.200 -0.086 0.000 0.786 233 S HN 0.387 nan 8.310 nan 0.000 0.492 234 K N 0.789 121.040 120.400 -0.248 0.000 2.362 234 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 234 K C 1.622 178.045 176.600 -0.294 0.000 1.046 234 K CA 0.494 56.496 56.287 -0.476 0.000 0.952 234 K CB -0.115 31.829 32.500 -0.926 0.000 0.753 234 K HN 0.186 nan 8.250 nan 0.000 0.466 235 V N 0.882 120.755 119.914 -0.069 0.000 2.759 235 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 235 V C 1.150 177.268 176.094 0.040 0.000 1.080 235 V CA 1.259 63.612 62.300 0.089 0.000 1.101 235 V CB -0.154 31.710 31.823 0.069 0.000 0.698 235 V HN 0.204 nan 8.190 nan 0.000 0.477 236 L N -0.892 120.288 121.223 -0.070 0.000 3.017 236 L HA 0.348 4.688 4.340 -0.000 0.000 0.255 236 L C 0.857 177.663 176.870 -0.107 0.000 1.247 236 L CA -0.047 54.720 54.840 -0.121 0.000 1.038 236 L CB -0.607 41.268 42.059 -0.306 0.000 1.380 236 L HN 0.364 nan 8.230 nan 0.000 0.548 237 C N -0.875 118.378 119.300 -0.079 0.000 4.274 237 C HA -0.187 4.272 4.460 -0.000 0.000 0.297 237 C C 1.378 176.309 174.990 -0.100 0.000 1.446 237 C CA 0.887 59.858 59.018 -0.078 0.000 2.016 237 C CB -3.012 24.721 27.740 -0.013 0.000 1.273 237 C HN 0.702 nan 8.230 nan 0.000 0.782 238 S N -0.117 115.503 115.700 -0.134 0.000 2.823 238 S HA 0.802 5.272 4.470 -0.000 0.000 0.316 238 S C -0.753 173.779 174.600 -0.113 0.000 1.116 238 S CA 0.278 58.416 58.200 -0.104 0.000 0.911 238 S CB 1.627 64.766 63.200 -0.100 0.000 1.276 238 S HN 0.669 nan 8.310 nan 0.000 0.565 239 D N -0.740 119.616 120.400 -0.072 0.000 2.643 239 D HA 0.260 4.899 4.640 -0.000 0.000 0.283 239 D C 0.042 176.324 176.300 -0.031 0.000 1.242 239 D CA -0.732 53.228 54.000 -0.065 0.000 0.863 239 D CB -0.164 40.599 40.800 -0.062 0.000 1.382 239 D HN 0.359 nan 8.370 nan 0.000 0.444 240 L N -0.242 120.966 121.223 -0.024 0.000 2.675 240 L HA 0.101 4.441 4.340 -0.000 0.000 0.238 240 L C 0.338 177.209 176.870 0.001 0.000 1.155 240 L CA 0.748 55.585 54.840 -0.004 0.000 0.881 240 L CB -0.351 41.705 42.059 -0.006 0.000 1.008 240 L HN 0.373 nan 8.230 nan 0.000 0.443 241 D N -1.339 119.059 120.400 -0.004 0.000 2.392 241 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 241 D C 1.954 178.259 176.300 0.008 0.000 1.046 241 D CA 0.365 54.365 54.000 0.001 0.000 0.865 241 D CB 0.534 41.331 40.800 -0.005 0.000 0.969 241 D HN 0.245 nan 8.370 nan 0.000 0.509 242 Q N -0.044 119.763 119.800 0.011 0.000 2.387 242 Q HA 0.173 4.513 4.340 -0.000 0.000 0.212 242 Q C 0.447 176.479 176.000 0.052 0.000 0.925 242 Q CA 0.212 56.030 55.803 0.025 0.000 0.901 242 Q CB 0.724 29.472 28.738 0.016 0.000 1.020 242 Q HN 0.324 nan 8.270 nan 0.000 0.545 243 I N -0.919 119.687 120.570 0.060 0.000 2.910 243 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 243 I C -0.090 176.071 176.117 0.074 0.000 1.043 243 I CA -1.204 60.160 61.300 0.106 0.000 1.053 243 I CB 1.990 40.101 38.000 0.186 0.000 1.242 243 I HN -0.017 nan 8.210 nan 0.000 0.452 244 S N 1.418 117.166 115.700 0.080 0.000 2.707 244 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 244 S C 0.653 175.288 174.600 0.058 0.000 1.179 244 S CA -0.403 57.829 58.200 0.053 0.000 0.992 244 S CB 1.577 64.801 63.200 0.040 0.000 1.030 244 S HN 0.816 nan 8.310 nan 0.000 0.554 245 E N -0.104 120.120 120.200 0.040 0.000 2.072 245 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 245 E C 1.761 178.390 176.600 0.049 0.000 0.985 245 E CA 1.014 57.438 56.400 0.039 0.000 0.801 245 E CB -0.308 29.407 29.700 0.025 0.000 0.750 245 E HN 0.643 nan 8.360 nan 0.000 0.452 246 I N 1.533 122.129 120.570 0.042 0.000 2.264 246 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 246 I C 1.839 177.997 176.117 0.068 0.000 1.111 246 I CA 0.993 62.318 61.300 0.041 0.000 1.382 246 I CB -0.210 37.804 38.000 0.023 0.000 1.060 246 I HN 0.084 nan 8.210 nan 0.000 0.418 247 D N 1.091 121.548 120.400 0.094 0.000 2.097 247 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 247 D C 2.280 178.720 176.300 0.233 0.000 0.989 247 D CA 1.677 55.787 54.000 0.183 0.000 0.827 247 D CB -0.209 40.749 40.800 0.263 0.000 0.966 247 D HN 0.352 nan 8.370 nan 0.000 0.456 248 A N 0.951 123.864 122.820 0.155 0.000 1.940 248 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 248 A C 2.118 179.772 177.584 0.116 0.000 1.176 248 A CA 1.819 53.926 52.037 0.116 0.000 0.631 248 A CB -0.618 18.422 19.000 0.066 0.000 0.814 248 A HN 0.238 nan 8.150 nan 0.000 0.446 249 E N -0.260 119.997 120.200 0.096 0.000 2.106 249 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 249 E C 1.708 178.370 176.600 0.102 0.000 0.984 249 E CA 1.072 57.522 56.400 0.083 0.000 0.806 249 E CB -0.073 29.660 29.700 0.055 0.000 0.750 249 E HN 0.560 nan 8.360 nan 0.000 0.458 250 N N 0.413 119.183 118.700 0.116 0.000 2.166 250 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 250 N C 1.839 177.447 175.510 0.165 0.000 1.019 250 N CA 0.898 54.020 53.050 0.120 0.000 0.856 250 N CB -0.118 38.430 38.487 0.101 0.000 0.993 250 N HN 0.264 nan 8.380 nan 0.000 0.426 251 I N 0.982 121.679 120.570 0.212 0.000 2.179 251 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 251 I C 2.301 178.573 176.117 0.259 0.000 1.088 251 I CA 1.099 62.535 61.300 0.226 0.000 1.357 251 I CB -0.295 37.823 38.000 0.195 0.000 1.051 251 I HN 0.053 nan 8.210 nan 0.000 0.409 252 A N 0.711 123.667 122.820 0.225 0.000 1.902 252 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 252 A C 2.307 180.048 177.584 0.262 0.000 1.181 252 A CA 1.630 53.815 52.037 0.246 0.000 0.623 252 A CB -0.433 18.663 19.000 0.160 0.000 0.818 252 A HN 0.327 nan 8.150 nan 0.000 0.443 253 K N -0.260 120.251 120.400 0.186 0.000 2.097 253 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 253 K C 1.777 178.510 176.600 0.221 0.000 1.050 253 K CA 1.516 57.912 56.287 0.180 0.000 0.938 253 K CB -0.279 32.284 32.500 0.106 0.000 0.718 253 K HN 0.611 nan 8.250 nan 0.000 0.442 254 N N -0.357 118.441 118.700 0.163 0.000 2.188 254 N HA -0.146 4.593 4.740 -0.000 0.000 0.184 254 N C 1.553 177.122 175.510 0.098 0.000 1.018 254 N CA 0.796 53.899 53.050 0.089 0.000 0.858 254 N CB -0.058 38.434 38.487 0.009 0.000 0.989 254 N HN 0.125 nan 8.380 nan 0.000 0.426 255 Y N 0.051 120.464 120.300 0.188 0.000 2.293 255 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 255 Y C 2.065 178.150 175.900 0.309 0.000 1.137 255 Y CA 0.848 59.069 58.100 0.201 0.000 1.202 255 Y CB -0.467 38.094 38.460 0.167 0.000 0.990 255 Y HN 0.164 nan 8.280 nan 0.000 0.537 256 Y N 0.709 121.229 120.300 0.366 0.000 2.242 256 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 256 Y C 2.112 178.136 175.900 0.208 0.000 1.137 256 Y CA 1.407 59.704 58.100 0.329 0.000 1.181 256 Y CB 0.121 38.696 38.460 0.191 0.000 0.989 256 Y HN -0.024 nan 8.280 nan 0.000 0.527 257 E N 0.416 120.740 120.200 0.207 0.000 2.150 257 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 257 E C 2.230 178.858 176.600 0.046 0.000 0.985 257 E CA 1.083 57.523 56.400 0.066 0.000 0.814 257 E CB -0.354 29.399 29.700 0.088 0.000 0.752 257 E HN 0.558 nan 8.360 nan 0.000 0.466 258 L N -0.514 120.781 121.223 0.121 0.000 2.109 258 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 258 L C 2.382 179.370 176.870 0.196 0.000 1.086 258 L CA 0.691 55.608 54.840 0.129 0.000 0.760 258 L CB -0.359 41.786 42.059 0.143 0.000 0.910 258 L HN 0.243 nan 8.230 nan 0.000 0.437 259 W N 1.810 123.110 121.300 0.000 0.000 2.358 259 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 259 W C 2.289 178.734 176.519 -0.124 0.000 1.208 259 W CA 1.301 58.623 57.345 -0.037 0.000 1.274 259 W CB -0.226 29.211 29.460 -0.038 0.000 1.138 259 W HN -0.027 nan 8.180 nan 0.000 0.515 260 K N -0.106 120.186 120.400 -0.180 0.000 2.103 260 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 260 K C 2.030 178.576 176.600 -0.089 0.000 1.052 260 K CA 1.497 57.614 56.287 -0.284 0.000 0.945 260 K CB -0.435 31.824 32.500 -0.402 0.000 0.722 260 K HN 0.153 nan 8.250 nan 0.000 0.443 261 E N 0.782 120.967 120.200 -0.025 0.000 2.077 261 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 261 E C 1.879 178.497 176.600 0.031 0.000 0.989 261 E CA 0.765 57.169 56.400 0.006 0.000 0.800 261 E CB 0.116 29.827 29.700 0.018 0.000 0.746 261 E HN 0.060 nan 8.360 nan 0.000 0.452 262 L N 0.917 122.184 121.223 0.074 0.000 2.017 262 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 262 L C 2.239 179.156 176.870 0.079 0.000 1.073 262 L CA 1.517 56.413 54.840 0.094 0.000 0.745 262 L CB -0.457 41.696 42.059 0.157 0.000 0.894 262 L HN 0.244 nan 8.230 nan 0.000 0.432 263 I N -1.483 119.137 120.570 0.083 0.000 2.163 263 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 263 I C 2.337 178.448 176.117 -0.009 0.000 1.085 263 I CA 1.120 62.442 61.300 0.036 0.000 1.347 263 I CB -0.349 37.642 38.000 -0.015 0.000 1.044 263 I HN 0.260 nan 8.210 nan 0.000 0.408 264 L N 1.287 122.504 121.223 -0.011 0.000 2.046 264 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 264 L C 2.558 179.440 176.870 0.020 0.000 1.077 264 L CA 2.048 56.895 54.840 0.011 0.000 0.747 264 L CB -0.756 41.321 42.059 0.029 0.000 0.896 264 L HN 0.425 nan 8.230 nan 0.000 0.432 265 E N -1.650 118.551 120.200 0.002 0.000 2.106 265 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 265 E C 1.788 178.338 176.600 -0.083 0.000 0.984 265 E CA 1.267 57.649 56.400 -0.030 0.000 0.806 265 E CB -0.642 29.036 29.700 -0.036 0.000 0.750 265 E HN 0.572 nan 8.360 nan 0.000 0.458 266 N N 0.912 119.577 118.700 -0.059 0.000 2.084 266 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 266 N C 2.064 177.541 175.510 -0.055 0.000 1.030 266 N CA 1.802 54.813 53.050 -0.065 0.000 0.849 266 N CB -0.058 38.452 38.487 0.038 0.000 1.012 266 N HN 0.107 nan 8.380 nan 0.000 0.423 267 V N 1.856 121.738 119.914 -0.054 0.000 2.594 267 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 267 V C 1.938 178.024 176.094 -0.014 0.000 1.069 267 V CA 1.459 63.703 62.300 -0.094 0.000 1.082 267 V CB -0.436 31.245 31.823 -0.237 0.000 0.680 267 V HN 0.301 nan 8.190 nan 0.000 0.469 268 E N 0.086 120.318 120.200 0.054 0.000 2.208 268 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 268 E C 2.016 178.631 176.600 0.026 0.000 0.988 268 E CA 0.798 57.276 56.400 0.131 0.000 0.828 268 E CB -0.146 29.617 29.700 0.105 0.000 0.763 268 E HN 0.618 nan 8.360 nan 0.000 0.478 269 N N 0.568 119.224 118.700 -0.073 0.000 2.142 269 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 269 N C 1.980 177.474 175.510 -0.026 0.000 1.023 269 N CA 0.977 53.953 53.050 -0.123 0.000 0.852 269 N CB -0.143 38.102 38.487 -0.403 0.000 0.998 269 N HN 0.031 nan 8.380 nan 0.000 0.424 270 V N 1.692 121.618 119.914 0.019 0.000 2.379 270 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 270 V C 2.492 178.644 176.094 0.096 0.000 1.044 270 V CA 1.567 63.913 62.300 0.077 0.000 1.036 270 V CB -0.899 30.980 31.823 0.094 0.000 0.664 270 V HN 0.251 nan 8.190 nan 0.000 0.453 271 A N -0.586 122.296 122.820 0.104 0.000 1.933 271 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 271 A C 2.278 179.922 177.584 0.100 0.000 1.175 271 A CA 1.718 53.854 52.037 0.165 0.000 0.628 271 A CB -0.431 18.766 19.000 0.328 0.000 0.814 271 A HN 0.453 nan 8.150 nan 0.000 0.444 272 E N -0.039 120.187 120.200 0.042 0.000 2.150 272 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 272 E C 1.968 178.526 176.600 -0.069 0.000 0.985 272 E CA 1.030 57.425 56.400 -0.008 0.000 0.814 272 E CB -0.180 29.506 29.700 -0.023 0.000 0.752 272 E HN 0.679 nan 8.360 nan 0.000 0.466 273 K N -0.588 119.726 120.400 -0.142 0.000 2.025 273 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 273 K C 0.921 177.214 176.600 -0.511 0.000 1.049 273 K CA 1.194 57.254 56.287 -0.379 0.000 0.933 273 K CB 0.013 32.177 32.500 -0.559 0.000 0.714 273 K HN 0.113 nan 8.250 nan 0.000 0.438 274 Y N -0.649 119.667 120.300 0.027 0.000 2.636 274 Y HA 0.273 4.823 4.550 -0.000 0.000 0.260 274 Y C 0.986 176.903 175.900 0.028 0.000 1.177 274 Y CA 0.029 58.144 58.100 0.024 0.000 1.209 274 Y CB 0.943 39.416 38.460 0.021 0.000 1.166 274 Y HN 0.308 nan 8.280 nan 0.000 0.531 275 G N 0.217 109.081 108.800 0.107 0.000 2.166 275 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 275 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 275 G C 0.295 175.259 174.900 0.107 0.000 0.986 275 G CA 0.486 45.638 45.100 0.085 0.000 0.683 275 G HN 0.286 nan 8.290 nan 0.000 0.527 276 S N -0.372 115.419 115.700 0.151 0.000 2.558 276 S HA 0.358 4.828 4.470 -0.000 0.000 0.288 276 S C 1.253 175.969 174.600 0.193 0.000 1.318 276 S CA 0.620 58.912 58.200 0.154 0.000 1.056 276 S CB 1.201 64.495 63.200 0.156 0.000 0.853 276 S HN 0.536 nan 8.310 nan 0.000 0.505 277 K N 0.940 121.445 120.400 0.174 0.000 2.481 277 K HA 0.161 4.481 4.320 -0.000 0.000 0.210 277 K C -0.344 176.416 176.600 0.266 0.000 1.161 277 K CA 0.105 56.506 56.287 0.189 0.000 1.023 277 K CB 0.596 33.134 32.500 0.064 0.000 0.971 277 K HN 0.404 nan 8.250 nan 0.000 0.577 278 K N 1.767 122.284 120.400 0.196 0.000 2.259 278 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 278 K C -0.652 175.988 176.600 0.067 0.000 0.942 278 K CA -0.859 55.509 56.287 0.135 0.000 0.816 278 K CB 2.780 35.317 32.500 0.061 0.000 1.155 278 K HN -0.153 nan 8.250 nan 0.000 0.428 279 V N -1.308 118.613 119.914 0.012 0.000 2.735 279 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 279 V C -0.690 175.376 176.094 -0.046 0.000 1.061 279 V CA -0.902 61.347 62.300 -0.085 0.000 0.913 279 V CB 1.818 33.503 31.823 -0.231 0.000 1.005 279 V HN 0.434 nan 8.190 nan 0.000 0.428 280 V N 5.754 125.640 119.914 -0.047 0.000 2.417 280 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 280 V C 0.033 176.118 176.094 -0.014 0.000 1.024 280 V CA -0.344 61.942 62.300 -0.023 0.000 0.861 280 V CB 1.402 33.209 31.823 -0.026 0.000 0.985 280 V HN 0.985 nan 8.190 nan 0.000 0.436 281 I N 2.160 122.731 120.570 0.000 0.000 2.693 281 I HA 0.964 5.133 4.170 -0.000 0.000 0.303 281 I C -0.378 175.762 176.117 0.038 0.000 1.025 281 I CA -0.174 61.129 61.300 0.005 0.000 1.086 281 I CB 2.480 40.471 38.000 -0.015 0.000 1.268 281 I HN 0.606 nan 8.210 nan 0.000 0.440 282 T N 2.275 116.853 114.554 0.040 0.000 2.718 282 T HA 0.734 5.083 4.350 -0.000 0.000 0.306 282 T C -0.512 174.212 174.700 0.040 0.000 1.485 282 T CA 0.312 62.444 62.100 0.053 0.000 0.997 282 T CB 1.169 70.088 68.868 0.084 0.000 1.504 282 T HN 2.041 nan 8.240 nan 0.000 0.497 283 G N 0.904 109.727 108.800 0.039 0.000 2.663 283 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 283 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 283 G C 0.380 175.305 174.900 0.042 0.000 1.288 283 G CA -0.308 44.816 45.100 0.040 0.000 0.836 283 G HN 0.856 nan 8.290 nan 0.000 0.584 284 L N 0.887 122.139 121.223 0.048 0.000 2.137 284 L HA -0.074 4.266 4.340 -0.000 0.000 0.213 284 L C 2.866 179.767 176.870 0.052 0.000 1.085 284 L CA 2.994 57.864 54.840 0.051 0.000 0.760 284 L CB -1.421 40.672 42.059 0.057 0.000 0.893 284 L HN 1.123 nan 8.230 nan 0.000 0.434 285 G N -1.453 107.381 108.800 0.056 0.000 3.262 285 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.228 285 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.228 285 G C 1.313 176.217 174.900 0.007 0.000 1.197 285 G CA -0.246 44.883 45.100 0.047 0.000 0.819 285 G HN 0.399 nan 8.290 nan 0.000 0.531 286 E N 0.820 121.026 120.200 0.011 0.000 2.097 286 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 286 E C 2.034 178.626 176.600 -0.013 0.000 1.000 286 E CA 1.151 57.550 56.400 -0.001 0.000 0.804 286 E CB -0.152 29.555 29.700 0.012 0.000 0.740 286 E HN 0.593 nan 8.360 nan 0.000 0.454 287 N N 0.501 119.197 118.700 -0.007 0.000 2.104 287 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 287 N C 1.980 177.475 175.510 -0.025 0.000 1.024 287 N CA 0.917 53.961 53.050 -0.009 0.000 0.853 287 N CB -0.098 38.389 38.487 -0.000 0.000 1.008 287 N HN 0.122 nan 8.380 nan 0.000 0.424 288 I N 0.233 120.767 120.570 -0.061 0.000 2.286 288 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 288 I C 1.892 177.907 176.117 -0.169 0.000 1.104 288 I CA 0.492 61.706 61.300 -0.143 0.000 1.397 288 I CB -0.070 37.721 38.000 -0.348 0.000 1.072 288 I HN 0.109 nan 8.210 nan 0.000 0.417 289 L N 1.609 122.758 121.223 -0.124 0.000 2.012 289 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 289 L C 2.583 179.411 176.870 -0.071 0.000 1.073 289 L CA 1.948 56.727 54.840 -0.102 0.000 0.748 289 L CB -0.789 41.231 42.059 -0.065 0.000 0.891 289 L HN 0.304 nan 8.230 nan 0.000 0.431 290 K N -1.722 118.653 120.400 -0.042 0.000 2.362 290 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 290 K C 1.644 178.238 176.600 -0.010 0.000 1.046 290 K CA 1.394 57.670 56.287 -0.017 0.000 0.952 290 K CB -0.299 32.197 32.500 -0.006 0.000 0.753 290 K HN 0.229 nan 8.250 nan 0.000 0.466 291 D N 1.566 121.952 120.400 -0.024 0.000 2.110 291 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 291 D C 1.983 178.264 176.300 -0.033 0.000 0.975 291 D CA 1.486 55.479 54.000 -0.011 0.000 0.839 291 D CB -0.024 40.785 40.800 0.015 0.000 0.996 291 D HN 0.239 nan 8.370 nan 0.000 0.464 292 A N 0.408 123.174 122.820 -0.089 0.000 1.930 292 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 292 A C 2.185 179.762 177.584 -0.012 0.000 1.175 292 A CA 0.896 52.876 52.037 -0.095 0.000 0.627 292 A CB -0.532 18.365 19.000 -0.173 0.000 0.815 292 A HN 0.374 nan 8.150 nan 0.000 0.443 293 L N -0.734 120.490 121.223 0.003 0.000 2.791 293 L HA 0.230 4.570 4.340 -0.000 0.000 0.239 293 L C 2.238 179.214 176.870 0.177 0.000 1.203 293 L CA 0.224 55.120 54.840 0.094 0.000 1.002 293 L CB -0.202 41.820 42.059 -0.061 0.000 1.295 293 L HN 0.362 nan 8.230 nan 0.000 0.504 294 A N 0.291 123.170 122.820 0.098 0.000 1.986 294 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 294 A C 1.753 179.388 177.584 0.085 0.000 1.171 294 A CA 1.929 54.011 52.037 0.076 0.000 0.640 294 A CB -0.261 18.762 19.000 0.038 0.000 0.811 294 A HN 0.381 nan 8.150 nan 0.000 0.451 295 D N -1.423 119.031 120.400 0.091 0.000 2.348 295 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 295 D C 0.174 176.418 176.300 -0.094 0.000 0.970 295 D CA 0.466 54.450 54.000 -0.026 0.000 0.889 295 D CB -0.127 40.604 40.800 -0.114 0.000 0.912 295 D HN 0.435 nan 8.370 nan 0.000 0.524 296 F N 0.965 120.905 119.950 -0.017 0.000 2.375 296 F HA 0.240 4.767 4.527 -0.000 0.000 0.317 296 F C 1.131 176.923 175.800 -0.013 0.000 1.124 296 F CA -0.907 57.084 58.000 -0.014 0.000 1.050 296 F CB 0.595 39.587 39.000 -0.014 0.000 1.314 296 F HN -0.371 nan 8.300 nan 0.000 0.511 297 E N 0.792 121.109 120.200 0.196 0.000 2.180 297 E HA 0.316 4.666 4.350 -0.000 0.000 0.283 297 E C -1.138 175.524 176.600 0.103 0.000 1.061 297 E CA -0.365 56.096 56.400 0.102 0.000 0.861 297 E CB 1.096 30.836 29.700 0.066 0.000 1.056 297 E HN 0.181 nan 8.360 nan 0.000 0.407 298 V N 5.648 125.604 119.914 0.069 0.000 2.407 298 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 298 V C 0.143 176.246 176.094 0.015 0.000 1.037 298 V CA -0.493 61.830 62.300 0.038 0.000 0.900 298 V CB 0.947 32.789 31.823 0.032 0.000 0.983 298 V HN 0.585 nan 8.190 nan 0.000 0.459 299 I N 3.891 124.463 120.570 0.003 0.000 2.382 299 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 299 I C 0.191 176.308 176.117 0.001 0.000 1.002 299 I CA -0.069 61.228 61.300 -0.006 0.000 1.135 299 I CB 1.869 39.859 38.000 -0.017 0.000 1.288 299 I HN 0.631 nan 8.210 nan 0.000 0.448 300 S N 4.759 120.460 115.700 0.001 0.000 2.480 300 S HA 0.301 4.771 4.470 -0.000 0.000 0.286 300 S C 0.940 175.565 174.600 0.042 0.000 1.180 300 S CA -0.641 57.569 58.200 0.017 0.000 1.075 300 S CB 1.564 64.770 63.200 0.010 0.000 0.996 300 S HN 0.411 nan 8.310 nan 0.000 0.487 301 V N 5.465 125.435 119.914 0.094 0.000 2.427 301 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 301 V C 2.720 178.896 176.094 0.138 0.000 1.051 301 V CA 2.191 64.609 62.300 0.196 0.000 1.048 301 V CB -1.310 30.645 31.823 0.221 0.000 0.666 301 V HN 0.969 nan 8.190 nan 0.000 0.456 302 A N -0.072 122.793 122.820 0.074 0.000 1.877 302 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 302 A C 2.164 179.769 177.584 0.034 0.000 1.186 302 A CA 1.942 54.012 52.037 0.054 0.000 0.620 302 A CB -0.447 18.576 19.000 0.038 0.000 0.822 302 A HN 0.626 nan 8.150 nan 0.000 0.443 303 E N -0.974 119.232 120.200 0.010 0.000 2.072 303 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 303 E C 2.318 178.884 176.600 -0.057 0.000 0.985 303 E CA 1.223 57.614 56.400 -0.015 0.000 0.801 303 E CB -0.156 29.532 29.700 -0.020 0.000 0.750 303 E HN 0.601 nan 8.360 nan 0.000 0.452 304 R N -0.367 120.063 120.500 -0.117 0.000 2.093 304 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 304 R C 0.895 176.908 176.300 -0.479 0.000 1.101 304 R CA 1.165 57.066 56.100 -0.331 0.000 0.979 304 R CB 0.217 30.229 30.300 -0.479 0.000 0.877 304 R HN 0.201 nan 8.270 nan 0.000 0.441 305 Y N -1.308 119.014 120.300 0.036 0.000 2.527 305 Y HA 0.398 4.948 4.550 -0.000 0.000 0.247 305 Y C 0.457 176.409 175.900 0.087 0.000 1.138 305 Y CA 0.246 58.369 58.100 0.039 0.000 1.228 305 Y CB 1.579 39.872 38.460 -0.279 0.000 1.252 305 Y HN 0.256 nan 8.280 nan 0.000 0.531 306 G N 0.535 109.424 108.800 0.148 0.000 2.662 306 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 306 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 306 G C 0.447 175.397 174.900 0.083 0.000 1.271 306 G CA -0.446 44.722 45.100 0.113 0.000 0.816 306 G HN -0.070 nan 8.290 nan 0.000 0.608 307 K N -0.080 120.359 120.400 0.066 0.000 2.044 307 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 307 K C 2.142 178.784 176.600 0.070 0.000 1.049 307 K CA 2.274 58.594 56.287 0.056 0.000 0.927 307 K CB -0.402 32.125 32.500 0.044 0.000 0.713 307 K HN 0.571 nan 8.250 nan 0.000 0.443 308 D N 0.130 120.589 120.400 0.097 0.000 2.116 308 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 308 D C 1.959 178.294 176.300 0.058 0.000 0.998 308 D CA 1.000 55.086 54.000 0.142 0.000 0.836 308 D CB -0.199 40.700 40.800 0.165 0.000 0.951 308 D HN -0.046 nan 8.370 nan 0.000 0.449 309 V N 0.286 120.178 119.914 -0.036 0.000 2.427 309 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 309 V C 2.474 178.466 176.094 -0.171 0.000 1.051 309 V CA 1.717 63.866 62.300 -0.252 0.000 1.048 309 V CB -0.537 30.894 31.823 -0.653 0.000 0.666 309 V HN 0.203 nan 8.190 nan 0.000 0.456 310 S N -0.484 115.181 115.700 -0.057 0.000 2.419 310 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 310 S C 1.544 176.153 174.600 0.014 0.000 1.019 310 S CA 1.294 59.492 58.200 -0.003 0.000 0.982 310 S CB -0.211 63.008 63.200 0.032 0.000 0.789 310 S HN 0.585 nan 8.310 nan 0.000 0.490 311 L N 0.158 121.403 121.223 0.037 0.000 2.667 311 L HA 0.447 4.786 4.340 -0.000 0.000 0.232 311 L C 0.948 177.854 176.870 0.059 0.000 1.138 311 L CA 0.343 55.227 54.840 0.073 0.000 0.921 311 L CB 0.230 42.366 42.059 0.130 0.000 1.180 311 L HN 0.347 nan 8.230 nan 0.000 0.487 312 A N -1.244 121.566 122.820 -0.017 0.000 2.602 312 A HA 0.234 4.554 4.320 -0.000 0.000 0.238 312 A C 1.273 178.777 177.584 -0.133 0.000 0.863 312 A CA -0.148 51.844 52.037 -0.075 0.000 1.148 312 A CB -0.366 18.549 19.000 -0.143 0.000 1.227 312 A HN 0.138 nan 8.150 nan 0.000 0.460 313 T N 1.517 115.990 114.554 -0.136 0.000 2.653 313 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 313 T C -0.413 174.140 174.700 -0.245 0.000 1.035 313 T CA 2.331 64.303 62.100 -0.214 0.000 1.154 313 T CB -1.132 67.675 68.868 -0.101 0.000 0.862 313 T HN 0.389 nan 8.240 nan 0.000 0.441 314 P HA -0.132 nan 4.420 nan 0.000 0.216 314 P C 2.017 179.149 177.300 -0.280 0.000 1.153 314 P CA 1.703 64.663 63.100 -0.232 0.000 0.858 314 P CB -0.243 31.352 31.700 -0.176 0.000 0.789 315 S N -1.937 113.632 115.700 -0.219 0.000 2.387 315 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 315 S C 1.907 176.347 174.600 -0.266 0.000 1.026 315 S CA 0.517 58.590 58.200 -0.212 0.000 0.972 315 S CB -1.631 61.479 63.200 -0.151 0.000 0.814 315 S HN 0.054 nan 8.310 nan 0.000 0.477 316 F N 2.814 122.472 119.950 -0.487 0.000 2.163 316 F HA 0.269 4.796 4.527 -0.000 0.000 0.297 316 F C 2.491 177.772 175.800 -0.866 0.000 1.094 316 F CA 0.692 58.301 58.000 -0.652 0.000 1.290 316 F CB -0.754 37.789 39.000 -0.762 0.000 1.017 316 F HN 0.282 nan 8.300 nan 0.000 0.483 317 A N 0.259 122.639 122.820 -0.734 0.000 1.902 317 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 317 A C 2.245 179.501 177.584 -0.547 0.000 1.181 317 A CA 2.316 53.792 52.037 -0.936 0.000 0.623 317 A CB -1.632 17.040 19.000 -0.548 0.000 0.818 317 A HN 0.437 nan 8.150 nan 0.000 0.443 318 V N -2.595 117.054 119.914 -0.442 0.000 2.626 318 V HA 0.026 4.146 4.120 -0.000 0.000 0.252 318 V C 2.448 178.488 176.094 -0.090 0.000 1.067 318 V CA 1.647 63.794 62.300 -0.255 0.000 1.081 318 V CB -1.368 30.302 31.823 -0.254 0.000 0.686 318 V HN 0.488 nan 8.190 nan 0.000 0.468 319 A N 0.642 123.283 122.820 -0.298 0.000 1.872 319 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 319 A C 2.197 179.580 177.584 -0.336 0.000 1.187 319 A CA 1.648 53.494 52.037 -0.318 0.000 0.614 319 A CB -0.585 18.151 19.000 -0.439 0.000 0.826 319 A HN 0.572 nan 8.150 nan 0.000 0.442 320 E N 0.252 120.152 120.200 -0.501 0.000 2.110 320 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 320 E C 1.799 178.360 176.600 -0.065 0.000 0.988 320 E CA 1.028 57.223 56.400 -0.341 0.000 0.804 320 E CB -0.388 29.071 29.700 -0.402 0.000 0.745 320 E HN 0.591 nan 8.360 nan 0.000 0.458 321 L N -0.057 121.174 121.223 0.014 0.000 2.093 321 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 321 L C 2.539 179.544 176.870 0.226 0.000 1.085 321 L CA 0.884 55.852 54.840 0.213 0.000 0.755 321 L CB -0.350 41.901 42.059 0.320 0.000 0.904 321 L HN 0.279 nan 8.230 nan 0.000 0.435 322 L N -0.022 121.255 121.223 0.090 0.000 2.044 322 L HA -0.233 4.107 4.340 -0.000 0.000 0.205 322 L C 2.688 179.463 176.870 -0.159 0.000 1.075 322 L CA 1.416 56.121 54.840 -0.226 0.000 0.747 322 L CB -0.195 41.620 42.059 -0.405 0.000 0.903 322 L HN 0.242 nan 8.230 nan 0.000 0.435 323 K N -0.098 120.223 120.400 -0.132 0.000 2.113 323 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 323 K C 1.719 178.286 176.600 -0.054 0.000 1.047 323 K CA 1.760 57.981 56.287 -0.110 0.000 0.928 323 K CB 0.041 32.467 32.500 -0.124 0.000 0.716 323 K HN 0.364 nan 8.250 nan 0.000 0.446 324 N N 0.557 119.250 118.700 -0.013 0.000 2.354 324 N HA -0.122 4.618 4.740 -0.000 0.000 0.179 324 N C 1.396 176.923 175.510 0.028 0.000 1.021 324 N CA 0.825 53.890 53.050 0.025 0.000 0.887 324 N CB 0.112 38.638 38.487 0.065 0.000 0.974 324 N HN 0.370 nan 8.380 nan 0.000 0.437 325 E N 0.725 120.936 120.200 0.020 0.000 2.152 325 E HA 0.013 4.362 4.350 -0.000 0.000 0.192 325 E C 1.835 178.429 176.600 -0.010 0.000 0.983 325 E CA 0.306 56.719 56.400 0.022 0.000 0.818 325 E CB 0.164 29.874 29.700 0.015 0.000 0.758 325 E HN 0.266 nan 8.360 nan 0.000 0.467 326 L N 0.249 121.438 121.223 -0.057 0.000 2.156 326 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 326 L C 2.215 179.079 176.870 -0.010 0.000 1.095 326 L CA 0.258 55.055 54.840 -0.072 0.000 0.770 326 L CB -0.251 41.736 42.059 -0.121 0.000 0.914 326 L HN 0.189 nan 8.230 nan 0.000 0.439 327 L N 0.063 121.286 121.223 0.000 0.000 2.349 327 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 327 L C 2.356 179.252 176.870 0.043 0.000 1.130 327 L CA 1.558 56.410 54.840 0.020 0.000 0.791 327 L CB -0.464 41.607 42.059 0.020 0.000 0.918 327 L HN 0.278 nan 8.230 nan 0.000 0.444 328 E N -2.009 118.225 120.200 0.057 0.000 2.256 328 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 328 E C 0.560 177.240 176.600 0.132 0.000 0.908 328 E CA 0.442 56.884 56.400 0.070 0.000 0.915 328 E CB 0.187 29.920 29.700 0.055 0.000 0.890 328 E HN 0.438 nan 8.360 nan 0.000 0.484 329 H N 0.000 119.062 119.070 -0.013 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 329 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 329 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496