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_A DATA FIRST_RESID 2 DATA SEQUENCE ILGIDIGGAN TKITELHENG EFKVHHLYFP XXXXXDKLAE VLKTYSNDVS DATA SEQUENCE HVALVTTAEX XXXXXXXXEG VDNILNAAES AFGSNISVFD SNGNFISLES DATA SEQUENCE AKTNXXKVSA 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 LKNELLEHHH 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 0.000 175.981 176.117 -0.227 0.000 1.063 2 I CA 0.000 61.172 61.300 -0.213 0.000 1.566 2 I CB 0.000 37.873 38.000 -0.212 0.000 1.214 3 L N 4.000 125.067 121.223 -0.259 0.000 2.296 3 L HA 0.674 5.013 4.340 -0.002 0.000 0.286 3 L C 0.433 177.126 176.870 -0.294 0.000 1.023 3 L CA -0.505 54.176 54.840 -0.265 0.000 0.812 3 L CB 1.835 43.703 42.059 -0.319 0.000 1.223 3 L HN 0.772 nan 8.230 nan 0.000 0.421 4 G N 5.184 113.838 108.800 -0.244 0.000 2.504 4 G HA2 0.469 4.428 3.960 -0.002 0.000 0.326 4 G HA3 0.469 4.428 3.960 -0.002 0.000 0.326 4 G C -0.324 174.450 174.900 -0.209 0.000 1.073 4 G CA -0.360 44.596 45.100 -0.240 0.000 1.030 4 G HN 0.285 nan 8.290 nan 0.000 0.448 5 I N 2.407 122.831 120.570 -0.244 0.000 2.325 5 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 5 I C -0.662 175.421 176.117 -0.057 0.000 1.019 5 I CA -0.813 60.367 61.300 -0.201 0.000 1.302 5 I CB 1.510 39.248 38.000 -0.437 0.000 1.401 5 I HN 0.386 nan 8.210 nan 0.000 0.485 6 D N 7.204 127.588 120.400 -0.027 0.000 2.446 6 D HA 0.316 4.955 4.640 -0.002 0.000 0.251 6 D C -0.601 175.729 176.300 0.050 0.000 1.137 6 D CA -0.325 53.676 54.000 0.002 0.000 0.890 6 D CB 0.842 41.603 40.800 -0.065 0.000 1.071 6 D HN 0.466 nan 8.370 nan 0.000 0.528 7 I N 2.924 123.557 120.570 0.106 0.000 2.304 7 I HA 0.529 4.698 4.170 -0.002 0.000 0.291 7 I C 0.346 176.504 176.117 0.067 0.000 1.018 7 I CA -0.420 60.947 61.300 0.111 0.000 1.260 7 I CB 0.867 38.957 38.000 0.151 0.000 1.390 7 I HN 0.545 nan 8.210 nan 0.000 0.475 8 G N 4.911 113.751 108.800 0.067 0.000 4.699 8 G HA2 0.486 4.445 3.960 -0.002 0.000 0.308 8 G HA3 0.486 4.445 3.960 -0.002 0.000 0.308 8 G C 0.607 175.541 174.900 0.057 0.000 1.399 8 G CA 0.226 45.356 45.100 0.049 0.000 1.221 8 G HN 1.151 nan 8.290 nan 0.000 0.596 9 G N 0.519 109.353 108.800 0.056 0.000 4.269 9 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.290 9 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.290 9 G C 1.393 176.331 174.900 0.063 0.000 1.570 9 G CA 0.900 46.029 45.100 0.049 0.000 1.072 9 G HN 1.461 nan 8.290 nan 0.000 0.681 10 A N -0.084 122.793 122.820 0.095 0.000 2.229 10 A HA 0.501 4.820 4.320 -0.002 0.000 0.211 10 A C 0.847 178.610 177.584 0.297 0.000 1.193 10 A CA 1.323 53.440 52.037 0.134 0.000 0.879 10 A CB 0.118 19.217 19.000 0.164 0.000 0.911 10 A HN 0.734 nan 8.150 nan 0.000 0.492 11 N N 1.230 120.075 118.700 0.241 0.000 2.392 11 N HA 0.391 5.130 4.740 -0.002 0.000 0.283 11 N C -1.091 174.527 175.510 0.179 0.000 1.003 11 N CA 0.533 53.737 53.050 0.257 0.000 0.892 11 N CB 1.632 40.167 38.487 0.081 0.000 1.193 11 N HN 0.292 nan 8.380 nan 0.000 0.487 12 T N -0.180 114.493 114.554 0.198 0.000 2.907 12 T HA 0.593 4.942 4.350 -0.002 0.000 0.292 12 T C -0.626 174.100 174.700 0.043 0.000 1.043 12 T CA -0.828 61.344 62.100 0.121 0.000 1.003 12 T CB 1.977 70.939 68.868 0.156 0.000 1.084 12 T HN 0.335 nan 8.240 nan 0.000 0.483 13 K N 1.615 121.991 120.400 -0.041 0.000 2.397 13 K HA 0.663 4.982 4.320 -0.002 0.000 0.253 13 K C -1.073 175.464 176.600 -0.105 0.000 0.932 13 K CA -0.664 55.518 56.287 -0.175 0.000 0.795 13 K CB 2.165 34.471 32.500 -0.323 0.000 1.159 13 K HN 0.581 nan 8.250 nan 0.000 0.424 14 I N 2.228 122.759 120.570 -0.064 0.000 2.418 14 I HA 0.238 4.407 4.170 -0.002 0.000 0.287 14 I C -0.555 175.563 176.117 0.003 0.000 1.008 14 I CA -0.640 60.649 61.300 -0.018 0.000 1.104 14 I CB 2.259 40.287 38.000 0.047 0.000 1.264 14 I HN 0.507 nan 8.210 nan 0.000 0.438 15 T N 5.143 119.665 114.554 -0.054 0.000 2.794 15 T HA 0.289 4.638 4.350 -0.002 0.000 0.280 15 T C -0.301 174.372 174.700 -0.046 0.000 0.987 15 T CA -0.573 61.502 62.100 -0.042 0.000 0.993 15 T CB 1.173 70.007 68.868 -0.056 0.000 0.939 15 T HN 0.454 nan 8.240 nan 0.000 0.449 16 E N 2.263 122.453 120.200 -0.017 0.000 2.055 16 E HA 0.286 4.635 4.350 -0.002 0.000 0.274 16 E C -0.984 175.502 176.600 -0.191 0.000 0.949 16 E CA -0.656 55.673 56.400 -0.118 0.000 0.775 16 E CB 0.881 30.531 29.700 -0.083 0.000 1.097 16 E HN 0.218 nan 8.360 nan 0.000 0.404 17 L N 5.668 126.760 121.223 -0.219 0.000 2.272 17 L HA 0.203 4.542 4.340 -0.002 0.000 0.284 17 L C -0.592 176.174 176.870 -0.173 0.000 1.045 17 L CA -0.458 54.302 54.840 -0.134 0.000 0.842 17 L CB -0.020 41.946 42.059 -0.155 0.000 1.224 17 L HN 0.510 nan 8.230 nan 0.000 0.430 18 H N 2.445 121.571 119.070 0.092 0.000 2.607 18 H HA 0.137 4.692 4.556 -0.001 0.000 0.367 18 H C 0.667 176.023 175.328 0.048 0.000 1.181 18 H CA -0.227 55.860 56.048 0.066 0.000 1.402 18 H CB 0.910 30.738 29.762 0.110 0.000 1.474 18 H HN 0.545 nan 8.280 nan 0.000 0.596 19 E N 1.092 121.395 120.200 0.172 0.000 2.048 19 E HA -0.236 4.113 4.350 -0.002 0.000 0.202 19 E C 1.615 178.277 176.600 0.102 0.000 1.021 19 E CA 1.715 58.171 56.400 0.093 0.000 0.825 19 E CB -0.134 29.610 29.700 0.073 0.000 0.756 19 E HN 0.639 nan 8.360 nan 0.000 0.454 20 N N -0.091 118.681 118.700 0.120 0.000 2.609 20 N HA -0.077 4.662 4.740 -0.002 0.000 0.190 20 N C 1.087 176.673 175.510 0.126 0.000 1.157 20 N CA 1.223 54.335 53.050 0.103 0.000 0.918 20 N CB 0.364 38.901 38.487 0.083 0.000 0.978 20 N HN 0.319 nan 8.380 nan 0.000 0.448 21 G N -0.115 108.782 108.800 0.162 0.000 2.179 21 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.220 21 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.220 21 G C -0.290 174.776 174.900 0.276 0.000 0.990 21 G CA 0.127 45.350 45.100 0.207 0.000 0.646 21 G HN 0.578 nan 8.290 nan 0.000 0.517 22 E N 0.202 120.540 120.200 0.229 0.000 2.354 22 E HA 0.581 4.930 4.350 -0.002 0.000 0.269 22 E C 0.127 176.893 176.600 0.277 0.000 1.036 22 E CA -0.641 55.860 56.400 0.169 0.000 0.876 22 E CB 0.247 30.024 29.700 0.129 0.000 1.009 22 E HN 0.599 nan 8.360 nan 0.000 0.416 23 F N 1.530 121.587 119.950 0.178 0.000 2.629 23 F HA 0.704 5.230 4.527 -0.001 0.000 0.316 23 F C -1.330 174.501 175.800 0.053 0.000 1.081 23 F CA -1.372 56.690 58.000 0.103 0.000 0.954 23 F CB 1.230 40.328 39.000 0.162 0.000 1.337 23 F HN 0.141 nan 8.300 nan 0.000 0.474 24 K N 1.810 122.349 120.400 0.230 0.000 2.565 24 K HA 0.635 4.954 4.320 -0.002 0.000 0.249 24 K C -2.131 174.390 176.600 -0.131 0.000 0.958 24 K CA -0.538 55.757 56.287 0.013 0.000 0.806 24 K CB 1.837 34.310 32.500 -0.045 0.000 1.194 24 K HN 0.704 nan 8.250 nan 0.000 0.434 25 V N 5.139 124.993 119.914 -0.100 0.000 2.509 25 V HA 0.423 4.542 4.120 -0.002 0.000 0.284 25 V C -0.288 175.643 176.094 -0.271 0.000 1.047 25 V CA -0.537 61.689 62.300 -0.123 0.000 0.952 25 V CB 1.124 32.965 31.823 0.030 0.000 0.988 25 V HN 0.710 nan 8.190 nan 0.000 0.469 26 H N 2.862 121.966 119.070 0.058 0.000 2.658 26 H HA 0.465 5.020 4.556 -0.002 0.000 0.337 26 H C -1.014 174.319 175.328 0.008 0.000 1.009 26 H CA -0.601 55.493 56.048 0.077 0.000 1.231 26 H CB 1.393 31.182 29.762 0.046 0.000 1.508 26 H HN 0.695 nan 8.280 nan 0.000 0.517 27 H N 2.782 121.952 119.070 0.166 0.000 2.556 27 H HA 0.333 4.888 4.556 -0.002 0.000 0.310 27 H C -0.451 174.961 175.328 0.140 0.000 1.057 27 H CA -0.423 55.700 56.048 0.125 0.000 1.264 27 H CB 0.697 30.516 29.762 0.094 0.000 1.404 27 H HN 0.275 nan 8.280 nan 0.000 0.462 28 L N 3.667 125.014 121.223 0.206 0.000 2.342 28 L HA 0.435 4.774 4.340 -0.002 0.000 0.271 28 L C -1.129 175.943 176.870 0.337 0.000 1.008 28 L CA -0.936 54.025 54.840 0.202 0.000 0.818 28 L CB 1.160 43.277 42.059 0.097 0.000 1.296 28 L HN 0.572 nan 8.230 nan 0.000 0.427 29 Y N 4.363 124.786 120.300 0.204 0.000 2.390 29 Y HA 0.655 5.203 4.550 -0.002 0.000 0.324 29 Y C -1.727 174.395 175.900 0.371 0.000 1.151 29 Y CA -1.731 56.526 58.100 0.262 0.000 1.053 29 Y CB 1.443 40.006 38.460 0.173 0.000 1.277 29 Y HN 0.486 nan 8.280 nan 0.000 0.432 30 F N 4.737 124.456 119.950 -0.386 0.000 2.744 30 F HA 0.906 5.433 4.527 -0.001 0.000 0.311 30 F C -3.237 172.391 175.800 -0.286 0.000 1.144 30 F CA -2.268 55.482 58.000 -0.417 0.000 0.938 30 F CB -0.115 38.783 39.000 -0.170 0.000 1.292 30 F HN 0.330 nan 8.300 nan 0.000 0.444 38 K N 0.278 120.665 120.400 -0.021 0.000 2.168 38 K HA 0.190 4.510 4.320 -0.002 0.000 0.201 38 K C 1.716 178.247 176.600 -0.116 0.000 1.049 38 K CA 0.113 56.361 56.287 -0.065 0.000 0.974 38 K CB 0.184 32.660 32.500 -0.040 0.000 0.792 38 K HN 0.166 nan 8.250 nan 0.000 0.463 39 L N 1.343 122.464 121.223 -0.170 0.000 2.465 39 L HA 0.034 4.373 4.340 -0.002 0.000 0.224 39 L C 2.073 178.854 176.870 -0.148 0.000 1.145 39 L CA 1.186 55.904 54.840 -0.203 0.000 0.834 39 L CB -0.816 41.030 42.059 -0.354 0.000 0.944 39 L HN 0.259 nan 8.230 nan 0.000 0.451 40 A N -1.062 121.688 122.820 -0.118 0.000 2.066 40 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 40 A C 2.070 179.539 177.584 -0.191 0.000 1.157 40 A CA 0.833 52.829 52.037 -0.068 0.000 0.670 40 A CB -0.123 18.858 19.000 -0.033 0.000 0.804 40 A HN 0.301 nan 8.150 nan 0.000 0.453 41 E N -0.123 119.949 120.200 -0.213 0.000 2.299 41 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 41 E C 2.034 178.561 176.600 -0.121 0.000 0.998 41 E CA 1.206 57.471 56.400 -0.226 0.000 0.851 41 E CB -0.104 29.485 29.700 -0.185 0.000 0.795 41 E HN 0.579 nan 8.360 nan 0.000 0.492 42 V N -0.956 118.900 119.914 -0.097 0.000 3.330 42 V HA -0.033 4.086 4.120 -0.002 0.000 0.273 42 V C 1.097 177.167 176.094 -0.040 0.000 1.179 42 V CA 0.919 63.177 62.300 -0.070 0.000 1.174 42 V CB -0.685 31.085 31.823 -0.088 0.000 0.794 42 V HN 0.070 nan 8.190 nan 0.000 0.527 43 L N 1.143 122.361 121.223 -0.008 0.000 2.669 43 L HA 0.462 4.801 4.340 -0.002 0.000 0.273 43 L C 0.972 177.943 176.870 0.167 0.000 1.441 43 L CA -0.073 54.805 54.840 0.064 0.000 0.745 43 L CB 0.749 42.842 42.059 0.056 0.000 1.044 43 L HN 0.237 nan 8.230 nan 0.000 0.523 44 K N -0.076 120.386 120.400 0.105 0.000 2.474 44 K HA 0.130 4.449 4.320 -0.002 0.000 0.204 44 K C 0.532 177.208 176.600 0.126 0.000 1.220 44 K CA 0.459 56.834 56.287 0.147 0.000 0.966 44 K CB 0.434 32.894 32.500 -0.067 0.000 1.049 44 K HN 0.268 nan 8.250 nan 0.000 0.554 45 T N -0.552 114.064 114.554 0.103 0.000 2.919 45 T HA 0.162 4.511 4.350 -0.002 0.000 0.302 45 T C 0.063 174.902 174.700 0.231 0.000 1.031 45 T CA -0.072 62.105 62.100 0.127 0.000 1.127 45 T CB 0.040 68.965 68.868 0.095 0.000 0.952 45 T HN 0.261 nan 8.240 nan 0.000 0.540 46 Y N 0.765 121.093 120.300 0.047 0.000 3.178 46 Y HA -0.144 4.405 4.550 -0.002 0.000 0.200 46 Y C -0.039 175.898 175.900 0.063 0.000 1.427 46 Y CA 0.842 58.974 58.100 0.053 0.000 1.250 46 Y CB -1.576 36.921 38.460 0.062 0.000 1.421 46 Y HN 1.140 nan 8.280 nan 0.000 0.506 47 S N 1.411 117.095 115.700 -0.028 0.000 2.649 47 S HA 0.494 4.963 4.470 -0.002 0.000 0.274 47 S C 0.447 175.008 174.600 -0.064 0.000 1.176 47 S CA -0.208 57.944 58.200 -0.080 0.000 0.988 47 S CB 0.414 63.626 63.200 0.019 0.000 1.071 47 S HN 0.587 nan 8.310 nan 0.000 0.478 48 N N 4.067 122.695 118.700 -0.120 0.000 2.349 48 N HA 0.092 4.831 4.740 -0.002 0.000 0.202 48 N C -0.470 174.978 175.510 -0.103 0.000 1.041 48 N CA 0.442 53.436 53.050 -0.093 0.000 0.970 48 N CB -0.608 37.814 38.487 -0.107 0.000 1.173 48 N HN 0.543 nan 8.380 nan 0.000 0.493 49 D N 0.422 120.734 120.400 -0.146 0.000 2.277 49 D HA 0.432 5.071 4.640 -0.002 0.000 0.250 49 D C -0.806 175.346 176.300 -0.247 0.000 1.032 49 D CA -0.387 53.505 54.000 -0.180 0.000 0.947 49 D CB 3.014 43.700 40.800 -0.190 0.000 1.159 49 D HN 0.052 nan 8.370 nan 0.000 0.460 50 V N 0.475 120.215 119.914 -0.289 0.000 2.891 50 V HA 0.372 4.491 4.120 -0.002 0.000 0.304 50 V C -1.065 174.831 176.094 -0.330 0.000 1.171 50 V CA -0.501 61.572 62.300 -0.378 0.000 0.943 50 V CB 2.064 33.524 31.823 -0.605 0.000 1.037 50 V HN 0.703 nan 8.190 nan 0.000 0.427 51 S N 5.347 120.867 115.700 -0.300 0.000 2.525 51 S HA 0.685 5.154 4.470 -0.002 0.000 0.290 51 S C -0.772 173.792 174.600 -0.061 0.000 1.152 51 S CA -0.562 57.554 58.200 -0.139 0.000 1.072 51 S CB 1.403 64.560 63.200 -0.072 0.000 1.027 51 S HN 0.885 nan 8.310 nan 0.000 0.500 52 H N 0.943 120.052 119.070 0.064 0.000 2.505 52 H HA 0.666 5.222 4.556 -0.001 0.000 0.338 52 H C -1.371 174.012 175.328 0.091 0.000 1.057 52 H CA -0.720 55.352 56.048 0.041 0.000 1.202 52 H CB 1.510 31.293 29.762 0.035 0.000 1.466 52 H HN 0.582 nan 8.280 nan 0.000 0.499 53 V N 4.017 124.100 119.914 0.283 0.000 2.524 53 V HA 0.645 4.764 4.120 -0.002 0.000 0.297 53 V C -0.968 175.173 176.094 0.078 0.000 1.035 53 V CA -0.524 61.853 62.300 0.127 0.000 0.867 53 V CB 1.248 33.060 31.823 -0.019 0.000 1.004 53 V HN 0.905 nan 8.190 nan 0.000 0.426 54 A N 6.902 129.737 122.820 0.024 0.000 2.444 54 A HA 0.601 4.920 4.320 -0.002 0.000 0.332 54 A C 0.186 177.762 177.584 -0.014 0.000 1.430 54 A CA -0.462 51.572 52.037 -0.004 0.000 0.975 54 A CB 0.352 19.324 19.000 -0.047 0.000 1.147 54 A HN 1.443 nan 8.150 nan 0.000 0.524 55 L N 2.176 123.391 121.223 -0.012 0.000 2.672 55 L HA 0.442 4.781 4.340 -0.002 0.000 0.236 55 L C 0.121 176.986 176.870 -0.008 0.000 1.186 55 L CA 0.116 54.941 54.840 -0.026 0.000 0.977 55 L CB -1.056 40.984 42.059 -0.032 0.000 1.203 55 L HN 0.316 nan 8.230 nan 0.000 0.448 56 V N -1.423 118.490 119.914 -0.001 0.000 3.158 56 V HA 0.671 4.790 4.120 -0.002 0.000 0.315 56 V C 0.558 176.654 176.094 0.003 0.000 1.148 56 V CA -0.010 62.295 62.300 0.009 0.000 1.042 56 V CB 2.348 34.182 31.823 0.018 0.000 1.101 56 V HN 0.438 nan 8.190 nan 0.000 0.448 57 T N 1.139 115.699 114.554 0.010 0.000 2.847 57 T HA 0.328 4.677 4.350 -0.002 0.000 0.237 57 T C 0.569 175.271 174.700 0.004 0.000 1.049 57 T CA 0.587 62.691 62.100 0.007 0.000 1.107 57 T CB 0.554 69.432 68.868 0.016 0.000 2.638 57 T HN 0.791 nan 8.240 nan 0.000 0.487 58 T N 0.168 114.725 114.554 0.005 0.000 3.447 58 T HA 0.570 4.919 4.350 -0.002 0.000 0.218 58 T C 0.180 174.882 174.700 0.002 0.000 0.972 58 T CA 0.462 62.562 62.100 0.001 0.000 1.264 58 T CB -0.508 68.359 68.868 -0.002 0.000 1.284 58 T HN 1.029 nan 8.240 nan 0.000 0.361 59 A N 3.509 126.330 122.820 0.002 0.000 1.799 59 A HA 0.111 4.430 4.320 -0.002 0.000 0.229 59 A C 0.464 178.047 177.584 -0.003 0.000 1.331 59 A CA 0.596 52.633 52.037 0.001 0.000 0.677 59 A CB -1.832 17.171 19.000 0.005 0.000 1.174 59 A HN 0.890 nan 8.150 nan 0.000 0.240 71 G N 1.409 110.202 108.800 -0.013 0.000 3.523 71 G HA2 0.250 4.209 3.960 -0.002 0.000 0.270 71 G HA3 0.250 4.209 3.960 -0.002 0.000 0.270 71 G C 0.896 175.786 174.900 -0.016 0.000 1.134 71 G CA 0.652 45.745 45.100 -0.012 0.000 0.825 71 G HN 0.101 nan 8.290 nan 0.000 0.534 72 V N -0.358 119.543 119.914 -0.021 0.000 2.500 72 V HA -0.028 4.091 4.120 -0.002 0.000 0.243 72 V C 2.088 178.164 176.094 -0.030 0.000 1.039 72 V CA 1.791 64.071 62.300 -0.034 0.000 1.053 72 V CB -0.008 31.791 31.823 -0.041 0.000 0.695 72 V HN 0.269 nan 8.190 nan 0.000 0.463 73 D N 0.849 121.238 120.400 -0.018 0.000 2.190 73 D HA -0.202 4.437 4.640 -0.002 0.000 0.200 73 D C 1.673 177.974 176.300 0.001 0.000 0.992 73 D CA 1.691 55.686 54.000 -0.008 0.000 0.854 73 D CB -0.386 40.411 40.800 -0.004 0.000 0.936 73 D HN 0.533 nan 8.370 nan 0.000 0.462 74 N N 0.295 118.994 118.700 -0.000 0.000 2.417 74 N HA -0.149 4.590 4.740 -0.002 0.000 0.187 74 N C 1.647 177.171 175.510 0.024 0.000 1.027 74 N CA 0.972 54.027 53.050 0.008 0.000 0.891 74 N CB -0.017 38.471 38.487 0.002 0.000 0.956 74 N HN 0.459 nan 8.380 nan 0.000 0.442 75 I N -4.367 116.215 120.570 0.019 0.000 4.398 75 I HA 0.196 4.365 4.170 -0.002 0.000 0.310 75 I C 1.354 177.505 176.117 0.057 0.000 1.232 75 I CA -0.188 61.140 61.300 0.048 0.000 1.312 75 I CB -0.578 37.446 38.000 0.040 0.000 1.347 75 I HN -0.141 nan 8.210 nan 0.000 0.454 76 L N 0.564 121.781 121.223 -0.009 0.000 2.191 76 L HA 0.127 4.466 4.340 -0.002 0.000 0.212 76 L C 1.773 178.691 176.870 0.079 0.000 1.103 76 L CA 1.691 56.534 54.840 0.004 0.000 0.769 76 L CB -1.818 40.214 42.059 -0.046 0.000 0.908 76 L HN 0.237 nan 8.230 nan 0.000 0.438 77 N N 0.686 119.419 118.700 0.055 0.000 2.395 77 N HA 0.101 4.840 4.740 -0.002 0.000 0.175 77 N C 1.819 177.367 175.510 0.064 0.000 1.029 77 N CA 1.139 54.222 53.050 0.054 0.000 0.897 77 N CB 0.041 38.547 38.487 0.031 0.000 0.991 77 N HN 0.541 nan 8.380 nan 0.000 0.441 78 A N 0.426 123.292 122.820 0.077 0.000 2.168 78 A HA 0.226 4.545 4.320 -0.002 0.000 0.215 78 A C 2.045 179.689 177.584 0.100 0.000 1.152 78 A CA 1.376 53.460 52.037 0.079 0.000 0.716 78 A CB -0.084 18.973 19.000 0.095 0.000 0.794 78 A HN 0.290 nan 8.150 nan 0.000 0.465 79 A N -0.805 122.121 122.820 0.176 0.000 1.963 79 A HA 0.153 4.472 4.320 -0.002 0.000 0.207 79 A C 1.812 179.530 177.584 0.224 0.000 1.243 79 A CA 0.909 53.119 52.037 0.288 0.000 0.728 79 A CB -0.281 19.036 19.000 0.529 0.000 0.895 79 A HN 0.482 nan 8.150 nan 0.000 0.467 80 E N 1.040 121.345 120.200 0.174 0.000 2.267 80 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 80 E C 1.714 178.346 176.600 0.054 0.000 0.998 80 E CA 1.520 57.995 56.400 0.124 0.000 0.830 80 E CB -0.028 29.726 29.700 0.089 0.000 0.751 80 E HN 0.693 nan 8.360 nan 0.000 0.491 81 S N -1.108 114.601 115.700 0.014 0.000 2.558 81 S HA 0.217 4.686 4.470 -0.002 0.000 0.217 81 S C 1.400 175.935 174.600 -0.108 0.000 0.975 81 S CA 0.274 58.455 58.200 -0.031 0.000 0.912 81 S CB 0.988 64.174 63.200 -0.023 0.000 0.776 81 S HN 0.303 nan 8.310 nan 0.000 0.526 82 A N -0.234 122.461 122.820 -0.207 0.000 2.508 82 A HA 0.664 4.983 4.320 -0.002 0.000 0.250 82 A C 0.466 177.591 177.584 -0.766 0.000 1.208 82 A CA -0.269 51.471 52.037 -0.496 0.000 0.960 82 A CB 0.180 18.780 19.000 -0.666 0.000 1.099 82 A HN 0.463 nan 8.150 nan 0.000 0.542 83 F N -1.125 118.821 119.950 -0.007 0.000 2.901 83 F HA 0.426 4.952 4.527 -0.002 0.000 0.329 83 F C 1.519 177.311 175.800 -0.014 0.000 1.185 83 F CA -0.220 57.768 58.000 -0.020 0.000 1.114 83 F CB 0.167 39.146 39.000 -0.035 0.000 1.199 83 F HN 0.345 nan 8.300 nan 0.000 0.513 84 G N 1.246 110.109 108.800 0.105 0.000 2.629 84 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.313 84 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.313 84 G C 0.960 175.910 174.900 0.083 0.000 1.217 84 G CA 0.665 45.807 45.100 0.070 0.000 0.994 84 G HN 0.441 nan 8.290 nan 0.000 0.549 85 S N 0.343 116.079 115.700 0.060 0.000 2.846 85 S HA 0.242 4.711 4.470 -0.002 0.000 0.249 85 S C 1.104 175.720 174.600 0.027 0.000 1.028 85 S CA 0.781 59.009 58.200 0.047 0.000 1.043 85 S CB -0.505 62.712 63.200 0.028 0.000 0.990 85 S HN 0.546 nan 8.310 nan 0.000 0.564 86 N N 1.037 119.754 118.700 0.028 0.000 2.501 86 N HA 0.133 4.872 4.740 -0.002 0.000 0.195 86 N C -0.802 174.672 175.510 -0.061 0.000 1.213 86 N CA 0.113 53.151 53.050 -0.020 0.000 0.864 86 N CB 0.104 38.580 38.487 -0.018 0.000 0.999 86 N HN 0.349 nan 8.380 nan 0.000 0.454 87 I N 0.088 120.645 120.570 -0.022 0.000 2.395 87 I HA 0.055 4.224 4.170 -0.002 0.000 0.289 87 I C 0.417 176.522 176.117 -0.020 0.000 1.023 87 I CA -0.048 61.228 61.300 -0.040 0.000 1.350 87 I CB 1.696 39.735 38.000 0.065 0.000 1.409 87 I HN -0.221 nan 8.210 nan 0.000 0.507 88 S N 5.898 121.566 115.700 -0.052 0.000 2.622 88 S HA 0.423 4.892 4.470 -0.002 0.000 0.283 88 S C -0.617 174.104 174.600 0.202 0.000 1.197 88 S CA -0.633 57.561 58.200 -0.011 0.000 1.146 88 S CB 0.539 63.590 63.200 -0.249 0.000 1.007 88 S HN 0.474 nan 8.310 nan 0.000 0.478 89 V N 6.268 126.325 119.914 0.237 0.000 2.614 89 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 89 V C -0.380 175.922 176.094 0.347 0.000 1.049 89 V CA -0.303 62.169 62.300 0.286 0.000 1.038 89 V CB 0.539 32.443 31.823 0.136 0.000 0.980 89 V HN 0.769 nan 8.190 nan 0.000 0.481 90 F N 6.043 126.061 119.950 0.113 0.000 2.445 90 F HA 0.341 4.867 4.527 -0.002 0.000 0.359 90 F C 0.712 176.418 175.800 -0.157 0.000 1.101 90 F CA -0.366 57.537 58.000 -0.162 0.000 1.177 90 F CB 0.400 39.251 39.000 -0.248 0.000 1.110 90 F HN 0.633 nan 8.300 nan 0.000 0.522 91 D N 1.990 121.986 120.400 -0.673 0.000 2.369 91 D HA 0.006 4.645 4.640 -0.002 0.000 0.241 91 D C 0.975 176.974 176.300 -0.502 0.000 1.271 91 D CA 0.492 54.203 54.000 -0.481 0.000 0.942 91 D CB 1.350 41.885 40.800 -0.442 0.000 1.129 91 D HN 0.593 nan 8.370 nan 0.000 0.476 92 S N -0.014 115.507 115.700 -0.298 0.000 2.548 92 S HA -0.006 4.463 4.470 -0.002 0.000 0.215 92 S C 0.858 175.310 174.600 -0.247 0.000 0.976 92 S CA 0.017 58.075 58.200 -0.236 0.000 0.908 92 S CB -0.091 63.019 63.200 -0.150 0.000 0.781 92 S HN 0.333 nan 8.310 nan 0.000 0.519 93 N N 1.291 119.823 118.700 -0.281 0.000 2.336 93 N HA 0.369 5.108 4.740 -0.002 0.000 0.189 93 N C 1.202 176.541 175.510 -0.285 0.000 1.113 93 N CA 0.667 53.584 53.050 -0.222 0.000 0.858 93 N CB 0.415 38.796 38.487 -0.176 0.000 0.970 93 N HN 0.560 nan 8.380 nan 0.000 0.471 94 G N -0.580 107.914 108.800 -0.510 0.000 2.195 94 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.224 94 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.224 94 G C -0.251 174.158 174.900 -0.818 0.000 0.990 94 G CA -0.310 44.438 45.100 -0.588 0.000 0.639 94 G HN 0.382 nan 8.290 nan 0.000 0.514 95 N N -0.528 117.723 118.700 -0.748 0.000 2.471 95 N HA 0.753 5.492 4.740 -0.002 0.000 0.288 95 N C -0.593 174.559 175.510 -0.598 0.000 1.220 95 N CA -0.598 52.131 53.050 -0.536 0.000 0.893 95 N CB 0.715 39.068 38.487 -0.224 0.000 1.256 95 N HN 0.019 nan 8.380 nan 0.000 0.534 96 F N 0.809 120.673 119.950 -0.143 0.000 2.375 96 F HA 0.533 5.059 4.527 -0.002 0.000 0.333 96 F C 0.634 176.388 175.800 -0.077 0.000 1.104 96 F CA -0.562 57.402 58.000 -0.061 0.000 1.149 96 F CB 0.475 39.489 39.000 0.023 0.000 1.190 96 F HN 0.268 nan 8.300 nan 0.000 0.533 97 I N -1.616 119.057 120.570 0.171 0.000 3.006 97 I HA 0.583 4.752 4.170 -0.002 0.000 0.306 97 I C -0.472 175.684 176.117 0.065 0.000 1.250 97 I CA -1.193 60.147 61.300 0.067 0.000 0.996 97 I CB 1.980 39.983 38.000 0.004 0.000 1.261 97 I HN 0.495 nan 8.210 nan 0.000 0.442 98 S N 3.038 118.755 115.700 0.028 0.000 2.596 98 S HA 0.179 4.648 4.470 -0.002 0.000 0.260 98 S C 0.916 175.532 174.600 0.028 0.000 1.336 98 S CA -0.701 57.511 58.200 0.020 0.000 0.993 98 S CB 1.097 64.299 63.200 0.004 0.000 0.923 98 S HN 0.739 nan 8.310 nan 0.000 0.567 99 L N 1.172 122.414 121.223 0.031 0.000 2.083 99 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 99 L C 2.453 179.336 176.870 0.021 0.000 1.083 99 L CA 1.907 56.769 54.840 0.038 0.000 0.752 99 L CB -1.856 40.233 42.059 0.049 0.000 0.899 99 L HN 0.876 nan 8.230 nan 0.000 0.433 100 E N -0.665 119.544 120.200 0.015 0.000 2.070 100 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 100 E C 2.037 178.638 176.600 0.003 0.000 1.004 100 E CA 1.714 58.119 56.400 0.008 0.000 0.805 100 E CB -0.181 29.523 29.700 0.006 0.000 0.744 100 E HN 0.421 nan 8.360 nan 0.000 0.451 101 S N 0.393 116.094 115.700 0.002 0.000 2.447 101 S HA -0.073 4.396 4.470 -0.002 0.000 0.233 101 S C 1.900 176.494 174.600 -0.010 0.000 1.006 101 S CA 0.797 58.994 58.200 -0.006 0.000 0.957 101 S CB 0.010 63.205 63.200 -0.008 0.000 0.773 101 S HN 0.381 nan 8.310 nan 0.000 0.507 102 A N 1.718 124.536 122.820 -0.004 0.000 1.911 102 A HA 0.119 4.438 4.320 -0.002 0.000 0.212 102 A C 1.997 179.574 177.584 -0.012 0.000 1.189 102 A CA 0.672 52.702 52.037 -0.011 0.000 0.639 102 A CB -0.249 18.748 19.000 -0.006 0.000 0.839 102 A HN 0.338 nan 8.150 nan 0.000 0.449 103 K N -0.319 120.079 120.400 -0.003 0.000 2.063 103 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 103 K C 1.945 178.542 176.600 -0.006 0.000 1.048 103 K CA 1.941 58.227 56.287 -0.002 0.000 0.928 103 K CB -0.207 32.296 32.500 0.005 0.000 0.713 103 K HN 0.703 nan 8.250 nan 0.000 0.442 104 T N -2.538 112.013 114.554 -0.006 0.000 3.001 104 T HA 0.112 4.461 4.350 -0.002 0.000 0.251 104 T C 0.081 174.774 174.700 -0.012 0.000 1.040 104 T CA -0.244 61.851 62.100 -0.008 0.000 0.985 104 T CB -0.127 68.738 68.868 -0.005 0.000 1.011 104 T HN 0.143 nan 8.240 nan 0.000 0.509 109 V N -0.721 119.156 119.914 -0.063 0.000 2.825 109 V HA 0.141 4.260 4.120 -0.002 0.000 0.246 109 V C 0.786 176.848 176.094 -0.054 0.000 1.068 109 V CA 0.758 63.023 62.300 -0.058 0.000 1.088 109 V CB 0.433 32.222 31.823 -0.057 0.000 0.733 109 V HN 0.173 nan 8.190 nan 0.000 0.468 110 S N 0.744 116.412 115.700 -0.053 0.000 2.610 110 S HA 0.892 5.362 4.470 -0.002 0.000 0.273 110 S C -0.166 174.398 174.600 -0.059 0.000 1.274 110 S CA 0.155 58.327 58.200 -0.047 0.000 1.023 110 S CB 1.619 64.797 63.200 -0.037 0.000 0.962 110 S HN 1.628 nan 8.310 nan 0.000 0.523 111 A N 1.494 124.275 122.820 -0.066 0.000 2.588 111 A HA 0.778 5.097 4.320 -0.002 0.000 0.309 111 A C -0.101 177.392 177.584 -0.152 0.000 1.173 111 A CA -0.885 51.082 52.037 -0.115 0.000 0.631 111 A CB 0.075 18.998 19.000 -0.128 0.000 1.364 111 A HN 0.848 nan 8.150 nan 0.000 0.526 112 S N 0.475 115.987 115.700 -0.313 0.000 2.598 112 S HA 0.114 4.583 4.470 -0.002 0.000 0.256 112 S C 1.198 175.623 174.600 -0.292 0.000 1.350 112 S CA 0.186 58.124 58.200 -0.438 0.000 0.984 112 S CB 0.213 62.574 63.200 -1.399 0.000 0.930 112 S HN 0.760 nan 8.310 nan 0.000 0.577 113 N N 0.236 118.854 118.700 -0.137 0.000 2.299 113 N HA 0.014 4.754 4.740 -0.002 0.000 0.187 113 N C 0.932 176.470 175.510 0.047 0.000 1.099 113 N CA 0.243 53.287 53.050 -0.011 0.000 0.867 113 N CB 0.158 38.693 38.487 0.080 0.000 0.974 113 N HN 0.915 nan 8.380 nan 0.000 0.477 114 W N -1.089 120.213 121.300 0.004 0.000 2.873 114 W HA 0.274 4.932 4.660 -0.002 0.000 0.282 114 W C 1.679 178.216 176.519 0.030 0.000 1.118 114 W CA -0.308 57.044 57.345 0.012 0.000 1.480 114 W CB -1.210 28.256 29.460 0.010 0.000 0.954 114 W HN -0.030 nan 8.180 nan 0.000 0.591 115 C N 2.989 121.879 119.300 -0.683 0.000 2.413 115 C HA -0.049 4.410 4.460 -0.002 0.000 0.278 115 C C 3.210 178.172 174.990 -0.048 0.000 1.224 115 C CA 2.947 61.695 59.018 -0.450 0.000 1.732 115 C CB -1.394 25.994 27.740 -0.587 0.000 2.050 115 C HN 0.504 nan 8.230 nan 0.000 0.463 116 G N -0.590 108.129 108.800 -0.136 0.000 2.469 116 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 116 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 116 G C 1.743 176.529 174.900 -0.189 0.000 1.150 116 G CA 1.794 46.624 45.100 -0.449 0.000 0.763 116 G HN 0.582 nan 8.290 nan 0.000 0.561 117 T N 1.493 116.025 114.554 -0.037 0.000 2.777 117 T HA 0.087 4.436 4.350 -0.002 0.000 0.266 117 T C 2.831 177.693 174.700 0.270 0.000 1.040 117 T CA 1.447 63.637 62.100 0.150 0.000 1.141 117 T CB -0.380 68.587 68.868 0.166 0.000 0.868 117 T HN 0.396 nan 8.240 nan 0.000 0.444 118 A N 1.990 124.949 122.820 0.232 0.000 1.865 118 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 118 A C 2.179 179.862 177.584 0.164 0.000 1.191 118 A CA 2.268 54.437 52.037 0.221 0.000 0.623 118 A CB -0.673 18.517 19.000 0.317 0.000 0.826 118 A HN 0.403 nan 8.150 nan 0.000 0.444 119 K N -0.987 119.512 120.400 0.165 0.000 2.059 119 K HA -0.252 4.068 4.320 -0.002 0.000 0.212 119 K C 1.674 178.364 176.600 0.150 0.000 1.050 119 K CA 2.207 58.583 56.287 0.148 0.000 0.927 119 K CB -0.652 31.970 32.500 0.203 0.000 0.714 119 K HN 0.652 nan 8.250 nan 0.000 0.447 120 W N 0.178 121.460 121.300 -0.030 0.000 2.335 120 W HA -0.174 4.485 4.660 -0.002 0.000 0.311 120 W C 1.636 178.155 176.519 -0.000 0.000 1.213 120 W CA 1.694 59.013 57.345 -0.044 0.000 1.274 120 W CB -0.583 28.817 29.460 -0.101 0.000 1.148 120 W HN -0.070 nan 8.180 nan 0.000 0.498 121 V N 1.341 121.181 119.914 -0.123 0.000 2.358 121 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 121 V C 2.522 178.493 176.094 -0.205 0.000 1.047 121 V CA 2.370 64.476 62.300 -0.323 0.000 1.035 121 V CB -1.404 30.354 31.823 -0.108 0.000 0.658 121 V HN 0.411 nan 8.190 nan 0.000 0.452 122 S N -1.115 114.536 115.700 -0.082 0.000 2.603 122 S HA -0.039 4.430 4.470 -0.002 0.000 0.229 122 S C 1.536 176.102 174.600 -0.056 0.000 0.972 122 S CA 0.911 59.080 58.200 -0.053 0.000 0.935 122 S CB -0.170 63.025 63.200 -0.008 0.000 0.769 122 S HN 0.667 nan 8.310 nan 0.000 0.536 123 K N 0.030 120.376 120.400 -0.090 0.000 2.462 123 K HA 0.291 4.610 4.320 -0.002 0.000 0.201 123 K C 1.058 177.597 176.600 -0.101 0.000 1.268 123 K CA 0.126 56.377 56.287 -0.060 0.000 0.933 123 K CB 0.234 32.732 32.500 -0.002 0.000 1.162 123 K HN 0.219 nan 8.250 nan 0.000 0.527 124 N N 0.243 118.805 118.700 -0.230 0.000 2.294 124 N HA 0.115 4.854 4.740 -0.002 0.000 0.186 124 N C 1.171 176.537 175.510 -0.241 0.000 1.107 124 N CA 0.577 53.487 53.050 -0.232 0.000 0.884 124 N CB 0.988 39.279 38.487 -0.327 0.000 1.030 124 N HN 0.044 nan 8.380 nan 0.000 0.482 125 I N 0.230 120.613 120.570 -0.313 0.000 3.523 125 I HA 0.161 4.330 4.170 -0.002 0.000 0.244 125 I C 0.286 176.326 176.117 -0.129 0.000 1.110 125 I CA 0.676 61.841 61.300 -0.224 0.000 1.517 125 I CB -0.309 37.511 38.000 -0.300 0.000 1.505 125 I HN -0.066 nan 8.210 nan 0.000 0.460 126 E N 0.332 120.459 120.200 -0.121 0.000 2.352 126 E HA 0.256 4.605 4.350 -0.002 0.000 0.280 126 E C -0.335 176.229 176.600 -0.060 0.000 0.930 126 E CA -0.092 56.265 56.400 -0.071 0.000 0.765 126 E CB 1.656 31.324 29.700 -0.053 0.000 1.219 126 E HN 0.178 nan 8.360 nan 0.000 0.434 127 E N 1.730 121.906 120.200 -0.040 0.000 2.318 127 E HA 0.095 4.444 4.350 -0.002 0.000 0.193 127 E C -0.409 176.175 176.600 -0.027 0.000 0.998 127 E CA 0.382 56.764 56.400 -0.031 0.000 0.859 127 E CB 0.180 29.867 29.700 -0.021 0.000 0.812 127 E HN 0.295 nan 8.360 nan 0.000 0.492 128 N N 0.472 119.160 118.700 -0.020 0.000 2.623 128 N HA 0.199 4.938 4.740 -0.002 0.000 0.256 128 N C -0.999 174.507 175.510 -0.007 0.000 1.045 128 N CA -0.306 52.737 53.050 -0.012 0.000 0.863 128 N CB 1.304 39.794 38.487 0.005 0.000 1.182 128 N HN 0.148 nan 8.380 nan 0.000 0.523 129 C N -0.496 118.792 119.300 -0.021 0.000 3.260 129 C HA 0.626 5.085 4.460 -0.002 0.000 0.366 129 C C -1.476 173.491 174.990 -0.038 0.000 1.537 129 C CA -1.086 57.923 59.018 -0.016 0.000 1.160 129 C CB 0.381 28.108 27.740 -0.022 0.000 1.760 129 C HN 0.475 nan 8.230 nan 0.000 0.432 130 I N 1.713 122.254 120.570 -0.049 0.000 2.447 130 I HA 0.447 4.616 4.170 -0.002 0.000 0.287 130 I C -0.851 175.223 176.117 -0.072 0.000 1.023 130 I CA -0.399 60.856 61.300 -0.074 0.000 1.083 130 I CB 1.665 39.606 38.000 -0.099 0.000 1.245 130 I HN 0.688 nan 8.210 nan 0.000 0.434 131 L N 8.931 130.123 121.223 -0.053 0.000 2.281 131 L HA 0.437 4.776 4.340 -0.002 0.000 0.285 131 L C -0.735 176.111 176.870 -0.041 0.000 1.074 131 L CA 0.120 54.950 54.840 -0.017 0.000 0.817 131 L CB 1.111 43.194 42.059 0.041 0.000 1.168 131 L HN 0.326 nan 8.230 nan 0.000 0.434 132 V N 5.812 125.704 119.914 -0.037 0.000 2.326 132 V HA 0.453 4.572 4.120 -0.002 0.000 0.281 132 V C -0.195 175.893 176.094 -0.009 0.000 1.015 132 V CA -0.613 61.657 62.300 -0.050 0.000 0.823 132 V CB 0.926 32.697 31.823 -0.087 0.000 1.009 132 V HN 0.821 nan 8.190 nan 0.000 0.436 136 S N -1.285 114.429 115.700 0.023 0.000 2.470 136 S HA 0.138 4.607 4.470 -0.002 0.000 0.225 136 S C 1.563 176.173 174.600 0.017 0.000 1.006 136 S CA 2.205 60.418 58.200 0.021 0.000 0.934 136 S CB 0.094 63.296 63.200 0.003 0.000 0.778 136 S HN 0.570 nan 8.310 nan 0.000 0.517 137 T N 1.127 115.679 114.554 -0.004 0.000 3.028 137 T HA 0.245 4.594 4.350 -0.002 0.000 0.250 137 T C 0.689 175.319 174.700 -0.117 0.000 0.979 137 T CA 0.715 62.801 62.100 -0.022 0.000 1.004 137 T CB 0.547 69.417 68.868 0.003 0.000 1.120 137 T HN 0.691 nan 8.240 nan 0.000 0.482 138 T N 0.596 115.045 114.554 -0.175 0.000 2.926 138 T HA 0.668 5.017 4.350 -0.002 0.000 0.289 138 T C -1.019 173.618 174.700 -0.106 0.000 1.054 138 T CA -0.636 61.298 62.100 -0.278 0.000 1.015 138 T CB 2.079 70.668 68.868 -0.465 0.000 1.167 138 T HN -0.101 nan 8.240 nan 0.000 0.526 139 T N 2.133 116.629 114.554 -0.097 0.000 2.847 139 T HA 0.432 4.781 4.350 -0.002 0.000 0.291 139 T C -1.294 173.364 174.700 -0.071 0.000 0.998 139 T CA -0.751 61.328 62.100 -0.035 0.000 0.967 139 T CB 0.918 69.798 68.868 0.019 0.000 0.954 139 T HN 0.618 nan 8.240 nan 0.000 0.441 140 D N 2.941 123.299 120.400 -0.071 0.000 2.177 140 D HA 0.391 5.030 4.640 -0.002 0.000 0.247 140 D C -0.049 176.162 176.300 -0.147 0.000 1.063 140 D CA -0.324 53.589 54.000 -0.146 0.000 0.867 140 D CB 2.006 42.730 40.800 -0.128 0.000 1.168 140 D HN 0.450 nan 8.370 nan 0.000 0.445 141 I N 2.999 123.449 120.570 -0.200 0.000 2.668 141 I HA 0.176 4.345 4.170 -0.002 0.000 0.276 141 I C -0.353 175.633 176.117 -0.218 0.000 1.139 141 I CA -0.797 60.409 61.300 -0.157 0.000 1.133 141 I CB 0.557 38.502 38.000 -0.092 0.000 1.327 141 I HN 0.206 nan 8.210 nan 0.000 0.520 142 I N 4.577 124.993 120.570 -0.256 0.000 2.321 142 I HA 0.631 4.800 4.170 -0.002 0.000 0.291 142 I C -2.620 173.392 176.117 -0.175 0.000 0.998 142 I CA -2.282 58.836 61.300 -0.304 0.000 1.227 142 I CB 1.031 38.750 38.000 -0.467 0.000 1.368 142 I HN 0.094 nan 8.210 nan 0.000 0.466 143 P HA 0.359 nan 4.420 nan 0.000 0.279 143 P C -0.863 176.291 177.300 -0.244 0.000 1.239 143 P CA -0.079 62.883 63.100 -0.229 0.000 0.789 143 P CB 1.458 32.919 31.700 -0.398 0.000 0.933 144 I N 2.552 123.015 120.570 -0.177 0.000 2.410 144 I HA 0.318 4.487 4.170 -0.002 0.000 0.286 144 I C -0.374 175.666 176.117 -0.128 0.000 1.009 144 I CA -1.036 60.189 61.300 -0.125 0.000 1.111 144 I CB 2.204 40.170 38.000 -0.057 0.000 1.262 144 I HN -0.008 nan 8.210 nan 0.000 0.443 145 V N 5.594 125.428 119.914 -0.135 0.000 2.444 145 V HA 0.339 4.458 4.120 -0.002 0.000 0.294 145 V C 0.141 176.212 176.094 -0.038 0.000 1.022 145 V CA -0.550 61.701 62.300 -0.081 0.000 0.850 145 V CB 1.472 33.239 31.823 -0.093 0.000 0.992 145 V HN 0.781 nan 8.190 nan 0.000 0.426 146 E N 3.648 123.838 120.200 -0.016 0.000 2.360 146 E HA -0.265 4.084 4.350 -0.002 0.000 0.238 146 E C 1.319 177.913 176.600 -0.011 0.000 1.186 146 E CA 1.167 57.563 56.400 -0.007 0.000 0.719 146 E CB -1.374 28.327 29.700 0.002 0.000 1.236 146 E HN 1.624 nan 8.360 nan 0.000 0.386 147 G N -0.805 107.985 108.800 -0.017 0.000 2.189 147 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.267 147 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.267 147 G C 0.177 175.073 174.900 -0.006 0.000 0.975 147 G CA 0.894 45.987 45.100 -0.013 0.000 0.644 147 G HN 0.146 nan 8.290 nan 0.000 0.537 148 K N 0.817 121.208 120.400 -0.014 0.000 2.265 148 K HA 0.540 4.859 4.320 -0.002 0.000 0.267 148 K C 0.345 176.934 176.600 -0.019 0.000 0.994 148 K CA -0.724 55.559 56.287 -0.007 0.000 0.860 148 K CB 2.060 34.556 32.500 -0.006 0.000 1.099 148 K HN 0.091 nan 8.250 nan 0.000 0.448 149 V N 3.523 123.450 119.914 0.020 0.000 2.425 149 V HA -0.023 4.096 4.120 -0.002 0.000 0.276 149 V C 0.955 177.061 176.094 0.021 0.000 1.017 149 V CA -0.028 62.299 62.300 0.046 0.000 1.062 149 V CB 0.748 32.668 31.823 0.163 0.000 0.997 149 V HN 0.466 nan 8.190 nan 0.000 0.476 150 V N 6.084 125.949 119.914 -0.082 0.000 2.993 150 V HA 0.568 4.687 4.120 -0.002 0.000 0.377 150 V C 0.917 176.960 176.094 -0.086 0.000 1.318 150 V CA 0.255 62.498 62.300 -0.096 0.000 1.312 150 V CB 0.114 31.818 31.823 -0.199 0.000 1.342 150 V HN 0.903 nan 8.190 nan 0.000 0.544 151 A N 0.437 123.233 122.820 -0.041 0.000 2.286 151 A HA 0.686 5.005 4.320 -0.002 0.000 0.286 151 A C 0.398 178.001 177.584 0.032 0.000 1.097 151 A CA -0.488 51.493 52.037 -0.092 0.000 0.821 151 A CB 0.420 19.191 19.000 -0.382 0.000 1.076 151 A HN 0.469 nan 8.150 nan 0.000 0.490 152 E N 0.554 120.763 120.200 0.015 0.000 2.428 152 E HA 0.034 4.383 4.350 -0.002 0.000 0.257 152 E C 0.662 177.358 176.600 0.161 0.000 1.197 152 E CA 0.106 56.551 56.400 0.075 0.000 0.974 152 E CB 0.456 30.186 29.700 0.050 0.000 0.976 152 E HN 0.645 nan 8.360 nan 0.000 0.463 153 K N 0.235 120.725 120.400 0.149 0.000 1.991 153 K HA -0.021 4.298 4.320 -0.002 0.000 0.208 153 K C 1.222 177.936 176.600 0.189 0.000 1.038 153 K CA 1.141 57.534 56.287 0.177 0.000 0.943 153 K CB -0.537 32.025 32.500 0.103 0.000 0.736 153 K HN 0.675 nan 8.250 nan 0.000 0.440 154 T N -0.002 114.627 114.554 0.124 0.000 2.788 154 T HA 0.038 4.387 4.350 -0.002 0.000 0.287 154 T C 0.731 175.504 174.700 0.122 0.000 1.007 154 T CA -0.646 61.522 62.100 0.113 0.000 1.005 154 T CB 0.763 69.675 68.868 0.074 0.000 1.012 154 T HN 0.008 nan 8.240 nan 0.000 0.530 155 D N -0.046 120.425 120.400 0.118 0.000 2.144 155 D HA -0.062 4.577 4.640 -0.002 0.000 0.200 155 D C 1.999 178.346 176.300 0.079 0.000 0.978 155 D CA 0.690 54.758 54.000 0.114 0.000 0.833 155 D CB -0.246 40.632 40.800 0.130 0.000 0.961 155 D HN 0.425 nan 8.370 nan 0.000 0.470 156 L N 1.780 123.041 121.223 0.065 0.000 1.990 156 L HA -0.212 4.127 4.340 -0.002 0.000 0.213 156 L C 1.953 178.841 176.870 0.030 0.000 1.072 156 L CA 1.888 56.754 54.840 0.043 0.000 0.755 156 L CB -0.619 41.461 42.059 0.034 0.000 0.889 156 L HN -0.055 nan 8.230 nan 0.000 0.432 157 E N -0.708 119.514 120.200 0.036 0.000 2.085 157 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 157 E C 2.249 178.858 176.600 0.014 0.000 0.994 157 E CA 1.534 57.951 56.400 0.028 0.000 0.801 157 E CB -0.182 29.543 29.700 0.043 0.000 0.743 157 E HN 0.517 nan 8.360 nan 0.000 0.453 158 R N 0.445 120.953 120.500 0.013 0.000 2.092 158 R HA -0.016 4.323 4.340 -0.002 0.000 0.231 158 R C 1.232 177.513 176.300 -0.032 0.000 1.119 158 R CA 0.384 56.469 56.100 -0.025 0.000 0.970 158 R CB -0.330 29.936 30.300 -0.056 0.000 0.864 158 R HN 0.092 nan 8.270 nan 0.000 0.440 162 H N 0.219 119.292 119.070 0.004 0.000 2.921 162 H HA -0.158 4.397 4.556 -0.001 0.000 0.281 162 H C 0.684 175.995 175.328 -0.029 0.000 1.165 162 H CA 1.559 57.607 56.048 -0.000 0.000 1.151 162 H CB -1.460 28.306 29.762 0.006 0.000 1.311 162 H HN 0.437 nan 8.280 nan 0.000 0.361 163 E N -0.351 119.855 120.200 0.010 0.000 2.474 163 E HA 0.233 4.582 4.350 -0.002 0.000 0.195 163 E C -0.195 176.317 176.600 -0.146 0.000 1.039 163 E CA 0.013 56.359 56.400 -0.089 0.000 0.881 163 E CB 0.709 30.324 29.700 -0.142 0.000 0.970 163 E HN 0.188 nan 8.360 nan 0.000 0.486 164 L N 1.270 122.448 121.223 -0.075 0.000 2.482 164 L HA 0.397 4.736 4.340 -0.002 0.000 0.269 164 L C -1.963 174.908 176.870 0.002 0.000 0.967 164 L CA -0.953 53.849 54.840 -0.063 0.000 0.851 164 L CB 1.691 43.731 42.059 -0.033 0.000 1.242 164 L HN -0.123 nan 8.230 nan 0.000 0.404 165 L N 4.870 126.093 121.223 0.001 0.000 2.362 165 L HA 0.500 4.839 4.340 -0.002 0.000 0.275 165 L C -1.440 175.466 176.870 0.059 0.000 0.998 165 L CA -0.100 54.786 54.840 0.075 0.000 0.820 165 L CB 1.642 43.753 42.059 0.086 0.000 1.270 165 L HN 0.601 nan 8.230 nan 0.000 0.415 166 Y N 5.553 125.901 120.300 0.081 0.000 2.767 166 Y HA 0.490 5.039 4.550 -0.001 0.000 0.354 166 Y C -0.226 175.675 175.900 0.001 0.000 1.292 166 Y CA -0.162 57.954 58.100 0.027 0.000 1.749 166 Y CB 0.369 38.816 38.460 -0.022 0.000 1.841 166 Y HN 0.426 nan 8.280 nan 0.000 0.454 167 V N -0.616 119.367 119.914 0.115 0.000 2.760 167 V HA 1.048 5.167 4.120 -0.002 0.000 0.309 167 V C -0.133 176.032 176.094 0.118 0.000 1.077 167 V CA -0.632 61.727 62.300 0.099 0.000 0.910 167 V CB 1.437 33.369 31.823 0.181 0.000 1.008 167 V HN 0.385 nan 8.190 nan 0.000 0.424 168 G N 1.567 110.414 108.800 0.078 0.000 2.730 168 G HA2 0.534 4.493 3.960 -0.002 0.000 0.289 168 G HA3 0.534 4.493 3.960 -0.002 0.000 0.289 168 G C 0.282 175.345 174.900 0.271 0.000 1.341 168 G CA 0.125 45.309 45.100 0.140 0.000 0.932 168 G HN 0.776 nan 8.290 nan 0.000 0.481 169 T N 0.381 115.101 114.554 0.276 0.000 2.962 169 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 169 T C 1.795 176.597 174.700 0.170 0.000 1.088 169 T CA 1.184 63.492 62.100 0.345 0.000 1.127 169 T CB -0.177 68.797 68.868 0.177 0.000 0.883 169 T HN 0.255 nan 8.240 nan 0.000 0.493 170 L N -0.444 120.793 121.223 0.023 0.000 2.775 170 L HA 0.286 4.626 4.340 -0.002 0.000 0.175 170 L C 1.473 178.263 176.870 -0.132 0.000 1.110 170 L CA -0.234 54.538 54.840 -0.114 0.000 0.862 170 L CB 0.057 42.028 42.059 -0.148 0.000 1.381 170 L HN -0.003 nan 8.230 nan 0.000 0.499 171 R N 0.929 121.391 120.500 -0.063 0.000 4.031 171 R HA 0.257 4.596 4.340 -0.002 0.000 0.269 171 R C -0.863 175.425 176.300 -0.020 0.000 1.668 171 R CA -0.065 56.025 56.100 -0.017 0.000 1.432 171 R CB -0.665 29.654 30.300 0.032 0.000 1.374 171 R HN -0.008 nan 8.270 nan 0.000 0.681 172 T N 2.893 117.387 114.554 -0.100 0.000 2.756 172 T HA 0.287 4.637 4.350 -0.002 0.000 0.290 172 T C -2.523 172.101 174.700 -0.126 0.000 0.985 172 T CA -1.832 60.185 62.100 -0.139 0.000 0.955 172 T CB 1.820 70.541 68.868 -0.244 0.000 0.930 172 T HN 0.106 nan 8.240 nan 0.000 0.451 173 P HA 0.102 nan 4.420 nan 0.000 0.263 173 P C 1.142 178.384 177.300 -0.098 0.000 1.195 173 P CA -0.328 62.768 63.100 -0.006 0.000 0.762 173 P CB 0.326 32.083 31.700 0.095 0.000 0.799 174 I N 2.874 123.317 120.570 -0.212 0.000 2.145 174 I HA -0.283 3.886 4.170 -0.002 0.000 0.244 174 I C 2.078 177.984 176.117 -0.351 0.000 1.075 174 I CA 2.440 63.492 61.300 -0.413 0.000 1.332 174 I CB -1.846 35.811 38.000 -0.572 0.000 1.033 174 I HN 0.374 nan 8.210 nan 0.000 0.410 175 S N -0.418 115.192 115.700 -0.149 0.000 2.500 175 S HA -0.231 4.239 4.470 -0.002 0.000 0.239 175 S C 1.968 176.594 174.600 0.044 0.000 0.989 175 S CA 0.933 59.134 58.200 0.000 0.000 0.951 175 S CB -1.019 62.205 63.200 0.040 0.000 0.759 175 S HN 0.558 nan 8.310 nan 0.000 0.523 176 H N 1.460 120.497 119.070 -0.055 0.000 2.491 176 H HA 0.114 4.669 4.556 -0.002 0.000 0.290 176 H C 1.575 176.900 175.328 -0.005 0.000 1.050 176 H CA 1.331 57.360 56.048 -0.032 0.000 1.309 176 H CB -0.077 29.653 29.762 -0.052 0.000 1.392 176 H HN 0.461 nan 8.280 nan 0.000 0.554 177 L N -0.368 120.868 121.223 0.023 0.000 2.395 177 L HA 0.160 4.499 4.340 -0.002 0.000 0.218 177 L C 0.868 177.823 176.870 0.142 0.000 1.130 177 L CA 0.558 55.443 54.840 0.074 0.000 0.826 177 L CB 0.317 42.460 42.059 0.140 0.000 0.941 177 L HN 0.302 nan 8.230 nan 0.000 0.451 178 G N 0.064 108.969 108.800 0.175 0.000 2.270 178 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.295 178 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.295 178 G C -0.285 174.723 174.900 0.179 0.000 1.732 178 G CA -0.425 44.761 45.100 0.145 0.000 0.909 178 G HN 0.200 nan 8.290 nan 0.000 0.730 179 N N -0.508 118.246 118.700 0.090 0.000 2.449 179 N HA 0.065 4.804 4.740 -0.002 0.000 0.191 179 N C 0.519 176.079 175.510 0.084 0.000 1.161 179 N CA 0.515 53.617 53.050 0.087 0.000 0.863 179 N CB 0.443 38.957 38.487 0.045 0.000 0.980 179 N HN 0.668 nan 8.380 nan 0.000 0.458 180 T N -1.917 112.678 114.554 0.068 0.000 2.883 180 T HA 0.657 5.006 4.350 -0.002 0.000 0.301 180 T C -1.043 173.631 174.700 -0.044 0.000 1.158 180 T CA -0.835 61.283 62.100 0.029 0.000 1.007 180 T CB 2.440 71.315 68.868 0.013 0.000 1.186 180 T HN 0.063 nan 8.240 nan 0.000 0.499 181 I N 0.555 121.084 120.570 -0.068 0.000 2.841 181 I HA 0.624 4.794 4.170 -0.002 0.000 0.298 181 I C -0.532 175.558 176.117 -0.045 0.000 1.304 181 I CA -0.298 60.889 61.300 -0.189 0.000 1.019 181 I CB 2.520 40.309 38.000 -0.351 0.000 1.282 181 I HN 0.872 nan 8.210 nan 0.000 0.432 182 S N 5.649 121.324 115.700 -0.042 0.000 2.481 182 S HA 0.516 4.985 4.470 -0.002 0.000 0.276 182 S C -1.027 173.658 174.600 0.143 0.000 1.247 182 S CA 0.012 58.233 58.200 0.035 0.000 1.053 182 S CB -0.247 62.956 63.200 0.005 0.000 0.925 182 S HN 0.402 nan 8.310 nan 0.000 0.491 183 F N 4.843 124.780 119.950 -0.021 0.000 2.557 183 F HA 0.454 4.980 4.527 -0.001 0.000 0.316 183 F C 0.318 176.117 175.800 -0.000 0.000 1.141 183 F CA -0.972 57.025 58.000 -0.004 0.000 0.922 183 F CB 1.125 40.129 39.000 0.006 0.000 1.194 183 F HN 0.760 nan 8.300 nan 0.000 0.443 184 K N 4.469 124.519 120.400 -0.584 0.000 3.071 184 K HA -0.211 4.108 4.320 -0.002 0.000 0.262 184 K C 0.881 177.374 176.600 -0.179 0.000 0.977 184 K CA 0.932 56.954 56.287 -0.442 0.000 0.721 184 K CB -1.617 30.551 32.500 -0.553 0.000 1.293 184 K HN 1.397 nan 8.250 nan 0.000 0.475 185 G N -1.095 107.642 108.800 -0.104 0.000 2.155 185 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 185 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 185 G C 0.069 174.959 174.900 -0.016 0.000 0.983 185 G CA 0.318 45.389 45.100 -0.047 0.000 0.676 185 G HN 0.930 nan 8.290 nan 0.000 0.528 186 V N -2.748 117.173 119.914 0.010 0.000 2.735 186 V HA 0.764 4.883 4.120 -0.002 0.000 0.310 186 V C -0.131 175.999 176.094 0.059 0.000 1.061 186 V CA -1.044 61.278 62.300 0.036 0.000 0.913 186 V CB 2.158 34.008 31.823 0.046 0.000 1.005 186 V HN 0.171 nan 8.190 nan 0.000 0.428 187 D N 3.220 123.644 120.400 0.039 0.000 2.349 187 D HA 0.340 4.979 4.640 -0.002 0.000 0.266 187 D C 0.096 176.425 176.300 0.048 0.000 1.293 187 D CA 0.811 54.831 54.000 0.033 0.000 0.926 187 D CB 0.499 41.311 40.800 0.019 0.000 1.090 187 D HN 0.870 nan 8.370 nan 0.000 0.502 188 T N 3.938 118.527 114.554 0.058 0.000 2.823 188 T HA 0.348 4.697 4.350 -0.002 0.000 0.279 188 T C 0.048 174.772 174.700 0.040 0.000 0.998 188 T CA -1.001 61.136 62.100 0.062 0.000 0.994 188 T CB 0.934 69.861 68.868 0.098 0.000 0.960 188 T HN 0.273 nan 8.240 nan 0.000 0.448 189 N N 1.615 120.337 118.700 0.037 0.000 2.503 189 N HA 0.473 5.212 4.740 -0.002 0.000 0.267 189 N C -0.090 175.445 175.510 0.042 0.000 1.214 189 N CA -0.452 52.621 53.050 0.038 0.000 0.959 189 N CB 1.055 39.562 38.487 0.034 0.000 1.142 189 N HN 0.549 nan 8.380 nan 0.000 0.455 190 V N -2.405 117.547 119.914 0.063 0.000 3.074 190 V HA 0.626 4.745 4.120 -0.002 0.000 0.314 190 V C 0.375 176.517 176.094 0.080 0.000 1.117 190 V CA -1.018 61.330 62.300 0.079 0.000 1.014 190 V CB 1.637 33.546 31.823 0.143 0.000 1.057 190 V HN 0.599 nan 8.190 nan 0.000 0.438 191 S N 1.028 116.789 115.700 0.102 0.000 2.585 191 S HA 0.292 4.761 4.470 -0.002 0.000 0.273 191 S C 1.232 175.888 174.600 0.093 0.000 1.339 191 S CA 0.177 58.453 58.200 0.128 0.000 1.028 191 S CB 1.068 64.425 63.200 0.261 0.000 0.906 191 S HN 1.759 nan 8.310 nan 0.000 0.528 192 S N 2.112 117.842 115.700 0.050 0.000 2.535 192 S HA 0.209 4.678 4.470 -0.002 0.000 0.214 192 S C 0.164 174.737 174.600 -0.046 0.000 0.980 192 S CA -0.453 57.754 58.200 0.012 0.000 0.907 192 S CB -0.169 63.035 63.200 0.006 0.000 0.790 192 S HN 0.743 nan 8.310 nan 0.000 0.510 193 E N 1.601 121.723 120.200 -0.130 0.000 2.404 193 E HA 0.038 4.387 4.350 -0.002 0.000 0.261 193 E C -0.908 175.432 176.600 -0.434 0.000 1.074 193 E CA -0.320 55.847 56.400 -0.388 0.000 0.917 193 E CB 0.268 29.476 29.700 -0.820 0.000 0.965 193 E HN 0.452 nan 8.360 nan 0.000 0.433 194 Y N 2.711 122.715 120.300 -0.493 0.000 2.644 194 Y HA -0.021 4.528 4.550 -0.001 0.000 0.354 194 Y C -0.106 175.590 175.900 -0.341 0.000 1.166 194 Y CA 0.142 58.055 58.100 -0.313 0.000 1.591 194 Y CB -0.515 37.824 38.460 -0.202 0.000 1.346 194 Y HN 0.375 nan 8.280 nan 0.000 0.497 195 F N 2.147 121.950 119.950 -0.246 0.000 2.549 195 F HA 0.518 5.045 4.527 -0.001 0.000 0.275 195 F C 0.922 176.538 175.800 -0.308 0.000 0.990 195 F CA 0.179 58.038 58.000 -0.234 0.000 1.274 195 F CB -0.287 38.640 39.000 -0.122 0.000 1.064 195 F HN 0.384 nan 8.300 nan 0.000 0.715 196 A N 0.474 123.230 122.820 -0.106 0.000 2.414 196 A HA 0.751 5.070 4.320 -0.002 0.000 0.306 196 A C -1.104 176.348 177.584 -0.220 0.000 1.054 196 A CA -0.460 51.487 52.037 -0.149 0.000 0.724 196 A CB 1.121 20.070 19.000 -0.085 0.000 1.267 196 A HN 0.098 nan 8.150 nan 0.000 0.418 197 I N -1.416 119.044 120.570 -0.184 0.000 3.067 197 I HA 0.655 4.824 4.170 -0.002 0.000 0.312 197 I C 1.303 177.305 176.117 -0.191 0.000 1.073 197 I CA -0.239 60.954 61.300 -0.178 0.000 1.016 197 I CB 0.377 38.305 38.000 -0.120 0.000 1.227 197 I HN 0.622 nan 8.210 nan 0.000 0.456 198 T N -0.695 113.705 114.554 -0.257 0.000 2.849 198 T HA -0.172 4.178 4.350 -0.002 0.000 0.270 198 T C 1.695 176.322 174.700 -0.122 0.000 1.066 198 T CA 1.361 63.274 62.100 -0.312 0.000 1.130 198 T CB -0.848 67.660 68.868 -0.599 0.000 0.864 198 T HN 0.800 nan 8.240 nan 0.000 0.481 199 A N 2.383 125.075 122.820 -0.212 0.000 1.940 199 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 199 A C 2.221 179.685 177.584 -0.200 0.000 1.176 199 A CA 1.765 53.569 52.037 -0.388 0.000 0.631 199 A CB -0.714 17.659 19.000 -1.045 0.000 0.814 199 A HN 0.518 nan 8.150 nan 0.000 0.446 200 D N 0.011 120.380 120.400 -0.051 0.000 2.144 200 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 200 D C 1.905 178.249 176.300 0.073 0.000 0.978 200 D CA 1.059 55.112 54.000 0.089 0.000 0.833 200 D CB -0.218 40.619 40.800 0.062 0.000 0.961 200 D HN 0.351 nan 8.370 nan 0.000 0.470 201 I N 1.180 121.791 120.570 0.068 0.000 2.202 201 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 201 I C 2.451 178.654 176.117 0.143 0.000 1.091 201 I CA 0.863 62.250 61.300 0.146 0.000 1.368 201 I CB -1.224 36.944 38.000 0.280 0.000 1.058 201 I HN -0.123 nan 8.210 nan 0.000 0.410 202 S N 0.856 116.664 115.700 0.180 0.000 2.359 202 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 202 S C 2.266 176.891 174.600 0.041 0.000 1.035 202 S CA 1.274 59.544 58.200 0.116 0.000 1.018 202 S CB -0.411 62.870 63.200 0.135 0.000 0.876 202 S HN 0.257 nan 8.310 nan 0.000 0.448 203 V N 1.378 121.330 119.914 0.063 0.000 2.343 203 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 203 V C 2.290 178.413 176.094 0.048 0.000 1.051 203 V CA 1.376 63.723 62.300 0.078 0.000 1.036 203 V CB -0.732 31.187 31.823 0.160 0.000 0.654 203 V HN 0.338 nan 8.190 nan 0.000 0.451 204 V N -0.224 119.718 119.914 0.047 0.000 2.427 204 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 204 V C 1.838 177.926 176.094 -0.010 0.000 1.051 204 V CA 1.540 63.857 62.300 0.028 0.000 1.048 204 V CB -0.423 31.426 31.823 0.043 0.000 0.666 204 V HN 0.470 nan 8.190 nan 0.000 0.456 205 L N -0.304 120.888 121.223 -0.053 0.000 2.653 205 L HA 0.226 4.565 4.340 -0.002 0.000 0.232 205 L C 0.510 177.307 176.870 -0.122 0.000 1.169 205 L CA 0.084 54.844 54.840 -0.133 0.000 0.951 205 L CB -0.743 41.125 42.059 -0.319 0.000 1.181 205 L HN 0.397 nan 8.230 nan 0.000 0.460 206 E N 0.568 120.733 120.200 -0.058 0.000 2.199 206 E HA -0.225 4.124 4.350 -0.002 0.000 0.208 206 E C 0.598 177.166 176.600 -0.052 0.000 1.310 206 E CA 0.034 56.412 56.400 -0.036 0.000 0.709 206 E CB -0.442 29.241 29.700 -0.028 0.000 1.127 206 E HN 0.302 nan 8.360 nan 0.000 0.354 207 K N -0.590 119.775 120.400 -0.058 0.000 2.354 207 K HA 0.134 4.453 4.320 -0.002 0.000 0.194 207 K C 0.696 177.289 176.600 -0.012 0.000 1.038 207 K CA 0.914 57.168 56.287 -0.054 0.000 1.052 207 K CB 0.970 33.419 32.500 -0.085 0.000 0.861 207 K HN 0.315 nan 8.250 nan 0.000 0.535 208 V N -2.139 117.778 119.914 0.004 0.000 3.188 208 V HA 0.527 4.646 4.120 -0.002 0.000 0.305 208 V C -0.197 175.914 176.094 0.028 0.000 1.232 208 V CA -1.116 61.195 62.300 0.018 0.000 1.043 208 V CB 1.530 33.367 31.823 0.024 0.000 1.068 208 V HN 0.143 nan 8.190 nan 0.000 0.439 209 T N -1.720 112.853 114.554 0.032 0.000 2.874 209 T HA 0.338 4.688 4.350 -0.002 0.000 0.281 209 T C 1.070 175.811 174.700 0.069 0.000 0.994 209 T CA 0.537 62.661 62.100 0.040 0.000 1.015 209 T CB 1.054 69.939 68.868 0.029 0.000 1.028 209 T HN 0.917 nan 8.240 nan 0.000 0.523 210 T N 0.985 115.580 114.554 0.069 0.000 2.803 210 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 210 T C 1.573 176.332 174.700 0.100 0.000 1.052 210 T CA 1.187 63.342 62.100 0.092 0.000 1.136 210 T CB -0.246 68.653 68.868 0.052 0.000 0.864 210 T HN 0.658 nan 8.240 nan 0.000 0.467 211 E N 1.224 121.465 120.200 0.067 0.000 2.482 211 E HA -0.005 4.344 4.350 -0.002 0.000 0.196 211 E C 1.373 178.015 176.600 0.069 0.000 1.047 211 E CA 0.449 56.885 56.400 0.059 0.000 0.869 211 E CB -0.116 29.605 29.700 0.035 0.000 0.836 211 E HN 0.631 nan 8.360 nan 0.000 0.520 212 E N -0.200 120.048 120.200 0.081 0.000 2.444 212 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 212 E C -0.415 176.244 176.600 0.097 0.000 1.041 212 E CA -0.270 56.168 56.400 0.062 0.000 0.883 212 E CB 0.149 29.869 29.700 0.033 0.000 1.024 212 E HN 0.077 nan 8.360 nan 0.000 0.470 213 Y N 1.652 121.961 120.300 0.014 0.000 2.724 213 Y HA 0.086 4.635 4.550 -0.002 0.000 0.332 213 Y C 1.005 176.914 175.900 0.014 0.000 1.276 213 Y CA -0.278 57.833 58.100 0.019 0.000 1.597 213 Y CB -0.300 38.171 38.460 0.018 0.000 1.584 213 Y HN -0.093 nan 8.280 nan 0.000 0.478 214 T N 2.384 117.054 114.554 0.193 0.000 2.612 214 T HA -0.145 4.204 4.350 -0.002 0.000 0.259 214 T C 1.185 175.984 174.700 0.166 0.000 1.065 214 T CA 1.192 63.369 62.100 0.130 0.000 1.167 214 T CB -0.723 68.166 68.868 0.035 0.000 0.863 214 T HN 0.744 nan 8.240 nan 0.000 0.407 215 C N 3.171 122.555 119.300 0.140 0.000 2.812 215 C HA 0.121 4.580 4.460 -0.002 0.000 0.395 215 C C 0.599 175.736 174.990 0.244 0.000 1.256 215 C CA -1.763 57.343 59.018 0.147 0.000 1.962 215 C CB -0.471 27.333 27.740 0.105 0.000 2.701 215 C HN 0.446 nan 8.230 nan 0.000 0.702 216 D N 1.332 121.840 120.400 0.179 0.000 2.361 216 D HA 0.301 4.940 4.640 -0.002 0.000 0.239 216 D C 0.590 177.022 176.300 0.220 0.000 1.200 216 D CA 0.714 54.808 54.000 0.156 0.000 0.915 216 D CB 0.853 41.726 40.800 0.122 0.000 1.170 216 D HN 0.926 nan 8.370 nan 0.000 0.444 217 T N -2.062 112.556 114.554 0.107 0.000 2.909 217 T HA 0.303 4.652 4.350 -0.002 0.000 0.286 217 T C -1.915 172.833 174.700 0.081 0.000 1.002 217 T CA -1.713 60.439 62.100 0.086 0.000 1.074 217 T CB 1.729 70.534 68.868 -0.105 0.000 0.984 217 T HN -0.043 nan 8.240 nan 0.000 0.495 218 P HA -0.152 nan 4.420 nan 0.000 0.216 218 P C 0.877 178.212 177.300 0.057 0.000 1.157 218 P CA 1.393 64.465 63.100 -0.047 0.000 0.880 218 P CB -0.019 31.504 31.700 -0.294 0.000 0.791 219 D N -2.400 118.023 120.400 0.038 0.000 2.358 219 D HA 0.152 4.791 4.640 -0.002 0.000 0.224 219 D C 1.062 177.379 176.300 0.029 0.000 1.123 219 D CA 0.061 54.090 54.000 0.049 0.000 0.833 219 D CB -1.203 39.620 40.800 0.039 0.000 0.946 219 D HN 0.160 nan 8.370 nan 0.000 0.505 220 G N 0.560 109.375 108.800 0.026 0.000 2.321 220 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.287 220 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.287 220 G C 0.156 175.045 174.900 -0.018 0.000 1.018 220 G CA 0.827 45.933 45.100 0.010 0.000 0.855 220 G HN 0.510 nan 8.290 nan 0.000 0.507 221 K N -0.704 119.670 120.400 -0.043 0.000 2.400 221 K HA 0.661 4.980 4.320 -0.002 0.000 0.249 221 K C 1.185 177.720 176.600 -0.107 0.000 1.069 221 K CA -0.622 55.630 56.287 -0.057 0.000 0.965 221 K CB 0.527 33.002 32.500 -0.042 0.000 1.365 221 K HN 0.279 nan 8.250 nan 0.000 0.539 222 G N 0.249 108.991 108.800 -0.096 0.000 2.562 222 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.233 222 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.233 222 G C 0.628 175.401 174.900 -0.213 0.000 1.266 222 G CA 0.040 45.065 45.100 -0.125 0.000 0.852 222 G HN 0.620 nan 8.290 nan 0.000 0.581 223 T N -1.662 112.731 114.554 -0.268 0.000 3.145 223 T HA 0.138 4.487 4.350 -0.002 0.000 0.255 223 T C 0.690 175.317 174.700 -0.121 0.000 1.039 223 T CA 0.283 62.130 62.100 -0.421 0.000 0.928 223 T CB -0.224 68.297 68.868 -0.578 0.000 1.029 223 T HN 0.666 nan 8.240 nan 0.000 0.554 224 D N 1.233 121.591 120.400 -0.071 0.000 2.380 224 D HA 0.101 4.740 4.640 -0.002 0.000 0.254 224 D C 1.210 177.519 176.300 0.015 0.000 1.288 224 D CA -0.539 53.453 54.000 -0.013 0.000 1.008 224 D CB 1.012 41.801 40.800 -0.017 0.000 1.099 224 D HN -0.038 nan 8.370 nan 0.000 0.537 225 K N 0.140 120.553 120.400 0.020 0.000 1.965 225 K HA -0.196 4.123 4.320 -0.002 0.000 0.218 225 K C 2.383 178.996 176.600 0.021 0.000 1.048 225 K CA 1.633 57.936 56.287 0.027 0.000 0.960 225 K CB -0.461 32.051 32.500 0.020 0.000 0.732 225 K HN 0.457 nan 8.250 nan 0.000 0.444 226 R N -0.020 120.486 120.500 0.010 0.000 2.096 226 R HA -0.134 4.205 4.340 -0.002 0.000 0.240 226 R C 2.172 178.471 176.300 -0.001 0.000 1.139 226 R CA 2.149 58.252 56.100 0.005 0.000 0.952 226 R CB -0.545 29.755 30.300 -0.000 0.000 0.854 226 R HN 0.225 nan 8.270 nan 0.000 0.436 227 S N 0.075 115.769 115.700 -0.010 0.000 2.419 227 S HA -0.109 4.360 4.470 -0.002 0.000 0.235 227 S C 1.856 176.451 174.600 -0.009 0.000 1.019 227 S CA 1.541 59.728 58.200 -0.021 0.000 0.982 227 S CB -0.036 63.137 63.200 -0.045 0.000 0.789 227 S HN 0.397 nan 8.310 nan 0.000 0.490 228 S N 1.295 117.006 115.700 0.017 0.000 2.406 228 S HA 0.186 4.655 4.470 -0.002 0.000 0.224 228 S C 1.733 176.350 174.600 0.028 0.000 1.030 228 S CA 0.471 58.700 58.200 0.049 0.000 0.958 228 S CB -0.229 63.028 63.200 0.094 0.000 0.811 228 S HN 0.378 nan 8.310 nan 0.000 0.489 229 L N 1.185 122.421 121.223 0.021 0.000 2.141 229 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 229 L C 2.242 179.107 176.870 -0.008 0.000 1.094 229 L CA 0.708 55.557 54.840 0.015 0.000 0.763 229 L CB -0.632 41.439 42.059 0.020 0.000 0.908 229 L HN 0.194 nan 8.230 nan 0.000 0.437 230 V N -0.153 119.750 119.914 -0.019 0.000 2.358 230 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 230 V C 2.602 178.652 176.094 -0.072 0.000 1.047 230 V CA 1.700 63.973 62.300 -0.044 0.000 1.035 230 V CB -0.571 31.228 31.823 -0.039 0.000 0.658 230 V HN 0.414 nan 8.190 nan 0.000 0.452 231 R N -0.469 120.001 120.500 -0.051 0.000 2.092 231 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 231 R C 2.222 178.479 176.300 -0.071 0.000 1.119 231 R CA 1.224 57.288 56.100 -0.059 0.000 0.970 231 R CB -0.312 29.977 30.300 -0.018 0.000 0.864 231 R HN 0.364 nan 8.270 nan 0.000 0.440 232 I N 0.820 121.364 120.570 -0.044 0.000 2.226 232 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 232 I C 2.101 178.177 176.117 -0.069 0.000 1.100 232 I CA 1.396 62.675 61.300 -0.036 0.000 1.374 232 I CB -1.225 36.780 38.000 0.009 0.000 1.057 232 I HN 0.042 nan 8.210 nan 0.000 0.413 233 S N 0.865 116.514 115.700 -0.085 0.000 2.402 233 S HA -0.201 4.268 4.470 -0.002 0.000 0.233 233 S C 1.859 176.344 174.600 -0.193 0.000 1.030 233 S CA 1.248 59.375 58.200 -0.122 0.000 1.003 233 S CB -0.262 62.880 63.200 -0.097 0.000 0.813 233 S HN 0.475 nan 8.310 nan 0.000 0.477 234 K N 0.801 121.039 120.400 -0.270 0.000 2.283 234 K HA 0.005 4.324 4.320 -0.002 0.000 0.202 234 K C 1.767 178.149 176.600 -0.365 0.000 1.048 234 K CA 0.780 56.761 56.287 -0.510 0.000 0.948 234 K CB -0.251 31.666 32.500 -0.973 0.000 0.742 234 K HN 0.212 nan 8.250 nan 0.000 0.458 235 V N 0.941 120.777 119.914 -0.130 0.000 2.720 235 V HA -0.166 3.953 4.120 -0.002 0.000 0.256 235 V C 1.204 177.293 176.094 -0.008 0.000 1.082 235 V CA 1.255 63.572 62.300 0.029 0.000 1.101 235 V CB -0.282 31.555 31.823 0.024 0.000 0.693 235 V HN 0.205 nan 8.190 nan 0.000 0.479 236 L N -0.746 120.413 121.223 -0.108 0.000 3.062 236 L HA 0.380 4.719 4.340 -0.002 0.000 0.255 236 L C 0.697 177.486 176.870 -0.135 0.000 1.274 236 L CA -0.106 54.648 54.840 -0.143 0.000 1.047 236 L CB -0.486 41.388 42.059 -0.309 0.000 1.402 236 L HN 0.345 nan 8.230 nan 0.000 0.550 237 C N -0.415 118.813 119.300 -0.119 0.000 4.028 237 C HA -0.162 4.297 4.460 -0.002 0.000 0.300 237 C C 1.263 176.178 174.990 -0.124 0.000 1.399 237 C CA 0.945 59.895 59.018 -0.113 0.000 2.051 237 C CB -2.837 24.878 27.740 -0.042 0.000 1.318 237 C HN 0.760 nan 8.230 nan 0.000 0.696 238 S N -0.414 115.189 115.700 -0.162 0.000 2.840 238 S HA 0.799 5.268 4.470 -0.002 0.000 0.307 238 S C -1.109 173.412 174.600 -0.132 0.000 1.180 238 S CA 0.279 58.406 58.200 -0.123 0.000 0.846 238 S CB 1.737 64.870 63.200 -0.112 0.000 1.233 238 S HN 0.693 nan 8.310 nan 0.000 0.548 239 D N -0.629 119.720 120.400 -0.085 0.000 2.759 239 D HA 0.290 4.929 4.640 -0.002 0.000 0.321 239 D C 0.229 176.507 176.300 -0.036 0.000 1.267 239 D CA -0.760 53.197 54.000 -0.072 0.000 0.933 239 D CB -0.277 40.483 40.800 -0.067 0.000 1.431 239 D HN 0.362 nan 8.370 nan 0.000 0.504 240 L N -0.184 121.023 121.223 -0.026 0.000 2.622 240 L HA 0.061 4.400 4.340 -0.002 0.000 0.233 240 L C 0.693 177.564 176.870 0.002 0.000 1.156 240 L CA 0.748 55.585 54.840 -0.005 0.000 0.866 240 L CB -0.335 41.721 42.059 -0.005 0.000 0.980 240 L HN 0.391 nan 8.230 nan 0.000 0.448 241 D N -0.759 119.638 120.400 -0.004 0.000 2.346 241 D HA -0.104 4.535 4.640 -0.002 0.000 0.206 241 D C 1.942 178.247 176.300 0.008 0.000 1.001 241 D CA 0.558 54.559 54.000 0.001 0.000 0.871 241 D CB 0.577 41.374 40.800 -0.005 0.000 0.943 241 D HN 0.412 nan 8.370 nan 0.000 0.518 242 Q N 0.295 120.101 119.800 0.009 0.000 2.304 242 Q HA 0.091 4.430 4.340 -0.002 0.000 0.204 242 Q C 0.898 176.929 176.000 0.052 0.000 0.936 242 Q CA 0.276 56.093 55.803 0.023 0.000 0.878 242 Q CB 0.643 29.388 28.738 0.011 0.000 0.983 242 Q HN 0.275 nan 8.270 nan 0.000 0.516 243 I N -1.183 119.423 120.570 0.060 0.000 2.957 243 I HA 0.573 4.742 4.170 -0.002 0.000 0.310 243 I C -0.204 175.960 176.117 0.078 0.000 1.063 243 I CA -1.244 60.122 61.300 0.110 0.000 1.033 243 I CB 1.993 40.105 38.000 0.187 0.000 1.230 243 I HN -0.024 nan 8.210 nan 0.000 0.447 244 S N 1.468 117.220 115.700 0.086 0.000 2.652 244 S HA 0.308 4.777 4.470 -0.002 0.000 0.270 244 S C 0.597 175.235 174.600 0.063 0.000 1.243 244 S CA -0.423 57.812 58.200 0.058 0.000 0.999 244 S CB 1.446 64.672 63.200 0.043 0.000 0.973 244 S HN 0.800 nan 8.310 nan 0.000 0.544 245 E N 0.128 120.354 120.200 0.043 0.000 2.153 245 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 245 E C 1.567 178.198 176.600 0.052 0.000 0.988 245 E CA 0.942 57.367 56.400 0.042 0.000 0.811 245 E CB -0.237 29.480 29.700 0.028 0.000 0.746 245 E HN 0.578 nan 8.360 nan 0.000 0.466 246 I N 1.664 122.263 120.570 0.048 0.000 2.315 246 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 246 I C 1.809 177.971 176.117 0.074 0.000 1.117 246 I CA 1.241 62.569 61.300 0.047 0.000 1.404 246 I CB -0.980 37.037 38.000 0.028 0.000 1.071 246 I HN 0.068 nan 8.210 nan 0.000 0.419 247 D N 1.327 121.787 120.400 0.100 0.000 2.084 247 D HA -0.120 4.519 4.640 -0.002 0.000 0.194 247 D C 2.273 178.728 176.300 0.258 0.000 0.990 247 D CA 1.754 55.868 54.000 0.190 0.000 0.826 247 D CB -0.012 40.946 40.800 0.263 0.000 0.971 247 D HN 0.270 nan 8.370 nan 0.000 0.453 248 A N 0.905 123.830 122.820 0.175 0.000 1.978 248 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 248 A C 2.082 179.739 177.584 0.122 0.000 1.170 248 A CA 1.868 53.980 52.037 0.124 0.000 0.636 248 A CB -0.578 18.460 19.000 0.064 0.000 0.810 248 A HN 0.298 nan 8.150 nan 0.000 0.448 249 E N -0.176 120.088 120.200 0.106 0.000 2.152 249 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 249 E C 1.492 178.162 176.600 0.116 0.000 0.983 249 E CA 0.976 57.432 56.400 0.093 0.000 0.818 249 E CB -0.109 29.629 29.700 0.064 0.000 0.758 249 E HN 0.584 nan 8.360 nan 0.000 0.467 250 N N 0.655 119.434 118.700 0.131 0.000 2.309 250 N HA -0.124 4.615 4.740 -0.002 0.000 0.182 250 N C 1.887 177.506 175.510 0.181 0.000 1.018 250 N CA 0.845 53.976 53.050 0.135 0.000 0.876 250 N CB -0.101 38.454 38.487 0.112 0.000 0.972 250 N HN 0.309 nan 8.380 nan 0.000 0.434 251 I N 1.038 121.744 120.570 0.226 0.000 2.252 251 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 251 I C 2.334 178.621 176.117 0.282 0.000 1.102 251 I CA 0.864 62.311 61.300 0.245 0.000 1.385 251 I CB -0.248 37.872 38.000 0.200 0.000 1.064 251 I HN 0.049 nan 8.210 nan 0.000 0.414 252 A N 0.934 123.891 122.820 0.230 0.000 1.877 252 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 252 A C 2.318 180.069 177.584 0.278 0.000 1.186 252 A CA 1.601 53.783 52.037 0.243 0.000 0.620 252 A CB -0.438 18.652 19.000 0.151 0.000 0.822 252 A HN 0.300 nan 8.150 nan 0.000 0.443 253 K N -0.183 120.340 120.400 0.205 0.000 2.032 253 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 253 K C 1.869 178.618 176.600 0.249 0.000 1.048 253 K CA 1.727 58.143 56.287 0.215 0.000 0.927 253 K CB -0.371 32.212 32.500 0.139 0.000 0.712 253 K HN 0.605 nan 8.250 nan 0.000 0.441 254 N N -0.338 118.467 118.700 0.175 0.000 2.166 254 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 254 N C 1.729 177.291 175.510 0.086 0.000 1.019 254 N CA 0.964 54.068 53.050 0.091 0.000 0.856 254 N CB -0.110 38.384 38.487 0.012 0.000 0.993 254 N HN 0.145 nan 8.380 nan 0.000 0.426 255 Y N -0.112 120.301 120.300 0.188 0.000 2.293 255 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 255 Y C 2.101 178.189 175.900 0.314 0.000 1.137 255 Y CA 0.871 59.087 58.100 0.192 0.000 1.202 255 Y CB -0.470 38.078 38.460 0.147 0.000 0.990 255 Y HN 0.159 nan 8.280 nan 0.000 0.537 256 Y N 0.790 121.326 120.300 0.393 0.000 2.274 256 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 256 Y C 2.200 178.274 175.900 0.291 0.000 1.145 256 Y CA 1.723 60.073 58.100 0.416 0.000 1.203 256 Y CB -0.173 38.447 38.460 0.266 0.000 0.984 256 Y HN 0.075 nan 8.280 nan 0.000 0.533 257 E N 0.232 120.557 120.200 0.210 0.000 2.015 257 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 257 E C 2.167 178.808 176.600 0.068 0.000 0.991 257 E CA 1.777 58.217 56.400 0.066 0.000 0.802 257 E CB -0.575 29.177 29.700 0.086 0.000 0.759 257 E HN 0.532 nan 8.360 nan 0.000 0.447 258 L N -0.405 120.894 121.223 0.126 0.000 2.127 258 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 258 L C 2.295 179.294 176.870 0.215 0.000 1.089 258 L CA 1.077 55.996 54.840 0.132 0.000 0.757 258 L CB -0.553 41.579 42.059 0.121 0.000 0.899 258 L HN 0.363 nan 8.230 nan 0.000 0.434 259 W N 1.865 123.181 121.300 0.025 0.000 2.353 259 W HA -0.203 4.457 4.660 -0.001 0.000 0.319 259 W C 2.498 178.963 176.519 -0.090 0.000 1.207 259 W CA 1.469 58.812 57.345 -0.005 0.000 1.291 259 W CB -0.518 28.942 29.460 -0.000 0.000 1.159 259 W HN -0.027 nan 8.180 nan 0.000 0.478 260 K N -0.014 120.325 120.400 -0.103 0.000 2.063 260 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 260 K C 2.087 178.655 176.600 -0.054 0.000 1.048 260 K CA 2.027 58.172 56.287 -0.236 0.000 0.928 260 K CB -0.649 31.639 32.500 -0.353 0.000 0.713 260 K HN 0.209 nan 8.250 nan 0.000 0.442 261 E N 0.643 120.845 120.200 0.003 0.000 2.118 261 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 261 E C 1.920 178.558 176.600 0.063 0.000 0.992 261 E CA 0.892 57.311 56.400 0.032 0.000 0.804 261 E CB 0.053 29.776 29.700 0.039 0.000 0.741 261 E HN 0.116 nan 8.360 nan 0.000 0.458 262 L N 0.898 122.184 121.223 0.106 0.000 2.072 262 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 262 L C 2.099 179.040 176.870 0.118 0.000 1.079 262 L CA 1.359 56.274 54.840 0.126 0.000 0.752 262 L CB -0.302 41.861 42.059 0.174 0.000 0.906 262 L HN 0.201 nan 8.230 nan 0.000 0.436 263 I N -1.279 119.359 120.570 0.112 0.000 2.142 263 I HA -0.290 3.880 4.170 -0.002 0.000 0.240 263 I C 2.365 178.496 176.117 0.022 0.000 1.078 263 I CA 1.200 62.537 61.300 0.062 0.000 1.343 263 I CB -0.444 37.556 38.000 -0.001 0.000 1.046 263 I HN 0.295 nan 8.210 nan 0.000 0.405 264 L N 1.241 122.475 121.223 0.017 0.000 2.042 264 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 264 L C 2.460 179.367 176.870 0.062 0.000 1.076 264 L CA 2.106 56.972 54.840 0.044 0.000 0.749 264 L CB -0.754 41.346 42.059 0.067 0.000 0.893 264 L HN 0.303 nan 8.230 nan 0.000 0.432 265 E N -0.921 119.312 120.200 0.054 0.000 2.077 265 E HA -0.247 4.103 4.350 -0.002 0.000 0.193 265 E C 1.933 178.541 176.600 0.013 0.000 0.989 265 E CA 1.441 57.865 56.400 0.039 0.000 0.800 265 E CB -0.183 29.546 29.700 0.048 0.000 0.746 265 E HN 0.620 nan 8.360 nan 0.000 0.452 266 N N -0.002 118.732 118.700 0.057 0.000 2.188 266 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 266 N C 1.859 177.374 175.510 0.008 0.000 1.018 266 N CA 1.284 54.384 53.050 0.084 0.000 0.858 266 N CB 0.150 38.721 38.487 0.140 0.000 0.989 266 N HN 0.112 nan 8.380 nan 0.000 0.426 267 V N 1.768 121.667 119.914 -0.025 0.000 2.548 267 V HA -0.127 3.992 4.120 -0.002 0.000 0.249 267 V C 1.954 178.034 176.094 -0.023 0.000 1.055 267 V CA 1.348 63.587 62.300 -0.100 0.000 1.065 267 V CB -0.347 31.314 31.823 -0.271 0.000 0.681 267 V HN 0.267 nan 8.190 nan 0.000 0.462 268 E N 0.172 120.418 120.200 0.076 0.000 2.107 268 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 268 E C 2.032 178.643 176.600 0.019 0.000 0.982 268 E CA 0.939 57.434 56.400 0.159 0.000 0.809 268 E CB -0.189 29.590 29.700 0.131 0.000 0.756 268 E HN 0.580 nan 8.360 nan 0.000 0.459 269 N N 0.712 119.345 118.700 -0.112 0.000 2.120 269 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 269 N C 1.997 177.435 175.510 -0.120 0.000 1.024 269 N CA 1.039 53.948 53.050 -0.234 0.000 0.852 269 N CB -0.080 37.985 38.487 -0.704 0.000 1.003 269 N HN 0.030 nan 8.380 nan 0.000 0.424 270 V N 1.582 121.473 119.914 -0.039 0.000 2.379 270 V HA -0.106 4.013 4.120 -0.002 0.000 0.245 270 V C 2.494 178.657 176.094 0.115 0.000 1.044 270 V CA 1.561 63.901 62.300 0.067 0.000 1.036 270 V CB -0.889 30.993 31.823 0.098 0.000 0.664 270 V HN 0.244 nan 8.190 nan 0.000 0.453 271 A N -0.567 122.317 122.820 0.106 0.000 1.933 271 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 271 A C 2.253 179.901 177.584 0.106 0.000 1.175 271 A CA 1.720 53.856 52.037 0.165 0.000 0.628 271 A CB -0.437 18.751 19.000 0.314 0.000 0.814 271 A HN 0.460 nan 8.150 nan 0.000 0.444 272 E N -0.249 119.975 120.200 0.041 0.000 2.150 272 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 272 E C 1.961 178.515 176.600 -0.077 0.000 0.985 272 E CA 1.141 57.532 56.400 -0.014 0.000 0.814 272 E CB -0.155 29.522 29.700 -0.038 0.000 0.752 272 E HN 0.722 nan 8.360 nan 0.000 0.466 273 K N -0.645 119.662 120.400 -0.156 0.000 2.155 273 K HA -0.113 4.206 4.320 -0.002 0.000 0.203 273 K C 0.684 176.971 176.600 -0.521 0.000 1.052 273 K CA 0.878 56.930 56.287 -0.392 0.000 0.948 273 K CB 0.129 32.273 32.500 -0.594 0.000 0.728 273 K HN 0.087 nan 8.250 nan 0.000 0.448 274 Y N -0.649 119.658 120.300 0.011 0.000 2.612 274 Y HA 0.287 4.836 4.550 -0.002 0.000 0.250 274 Y C 0.998 176.909 175.900 0.018 0.000 1.175 274 Y CA -0.073 58.034 58.100 0.013 0.000 1.205 274 Y CB 0.996 39.462 38.460 0.009 0.000 1.201 274 Y HN 0.227 nan 8.280 nan 0.000 0.532 275 G N 0.476 109.342 108.800 0.110 0.000 2.225 275 G HA2 -0.347 3.613 3.960 -0.002 0.000 0.272 275 G HA3 -0.347 3.613 3.960 -0.002 0.000 0.272 275 G C 0.373 175.337 174.900 0.106 0.000 0.996 275 G CA 0.657 45.808 45.100 0.084 0.000 0.710 275 G HN 0.305 nan 8.290 nan 0.000 0.522 276 S N -0.701 115.086 115.700 0.146 0.000 2.563 276 S HA 0.356 4.825 4.470 -0.002 0.000 0.284 276 S C 1.318 176.015 174.600 0.161 0.000 1.331 276 S CA 0.706 58.985 58.200 0.131 0.000 1.047 276 S CB 1.241 64.514 63.200 0.122 0.000 0.859 276 S HN 0.565 nan 8.310 nan 0.000 0.514 277 K N 0.656 121.142 120.400 0.144 0.000 2.511 277 K HA 0.157 4.476 4.320 -0.002 0.000 0.209 277 K C -0.258 176.475 176.600 0.221 0.000 1.301 277 K CA 0.166 56.561 56.287 0.179 0.000 0.967 277 K CB 0.465 33.015 32.500 0.083 0.000 1.109 277 K HN 0.373 nan 8.250 nan 0.000 0.561 278 K N 1.931 122.410 120.400 0.133 0.000 2.138 278 K HA 0.377 4.696 4.320 -0.002 0.000 0.263 278 K C -0.622 175.998 176.600 0.033 0.000 0.965 278 K CA -0.767 55.573 56.287 0.088 0.000 0.868 278 K CB 2.378 34.902 32.500 0.040 0.000 1.083 278 K HN -0.151 nan 8.250 nan 0.000 0.443 279 V N -0.951 118.963 119.914 -0.001 0.000 2.531 279 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 279 V C -0.592 175.478 176.094 -0.041 0.000 1.034 279 V CA -0.982 61.272 62.300 -0.077 0.000 0.865 279 V CB 1.648 33.351 31.823 -0.201 0.000 0.995 279 V HN 0.410 nan 8.190 nan 0.000 0.424 280 V N 6.911 126.804 119.914 -0.035 0.000 2.318 280 V HA 0.458 4.577 4.120 -0.002 0.000 0.271 280 V C 0.204 176.302 176.094 0.005 0.000 1.030 280 V CA -0.422 61.875 62.300 -0.004 0.000 0.844 280 V CB 1.090 32.913 31.823 0.000 0.000 1.015 280 V HN 0.894 nan 8.190 nan 0.000 0.460 281 I N 2.795 123.372 120.570 0.011 0.000 2.437 281 I HA 0.862 5.031 4.170 -0.002 0.000 0.298 281 I C -0.320 175.827 176.117 0.050 0.000 0.984 281 I CA -0.063 61.244 61.300 0.012 0.000 1.214 281 I CB 1.383 39.374 38.000 -0.014 0.000 1.365 281 I HN 0.611 nan 8.210 nan 0.000 0.469 282 T N 2.727 117.312 114.554 0.052 0.000 2.762 282 T HA 0.777 5.126 4.350 -0.002 0.000 0.301 282 T C -0.431 174.298 174.700 0.048 0.000 1.299 282 T CA 0.444 62.585 62.100 0.070 0.000 1.005 282 T CB 1.169 70.105 68.868 0.113 0.000 1.377 282 T HN 2.001 nan 8.240 nan 0.000 0.504 283 G N 0.736 109.563 108.800 0.046 0.000 2.525 283 G HA2 0.066 4.026 3.960 -0.002 0.000 0.685 283 G HA3 0.066 4.026 3.960 -0.002 0.000 0.685 283 G C 0.204 175.123 174.900 0.032 0.000 1.290 283 G CA -0.085 45.039 45.100 0.039 0.000 0.915 283 G HN 1.318 nan 8.290 nan 0.000 0.548 284 L N 0.808 122.051 121.223 0.033 0.000 2.083 284 L HA 0.281 4.620 4.340 -0.002 0.000 0.209 284 L C 2.443 179.330 176.870 0.028 0.000 1.083 284 L CA 3.322 58.179 54.840 0.028 0.000 0.752 284 L CB -0.543 41.534 42.059 0.030 0.000 0.899 284 L HN 1.351 nan 8.230 nan 0.000 0.433 285 G N -1.340 107.479 108.800 0.032 0.000 3.639 285 G HA2 0.035 3.994 3.960 -0.002 0.000 0.279 285 G HA3 0.035 3.994 3.960 -0.002 0.000 0.279 285 G C 0.998 175.886 174.900 -0.019 0.000 1.312 285 G CA -0.259 44.849 45.100 0.013 0.000 1.355 285 G HN 0.367 nan 8.290 nan 0.000 0.595 286 E N 0.462 120.660 120.200 -0.005 0.000 2.077 286 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 286 E C 1.973 178.561 176.600 -0.020 0.000 0.989 286 E CA 0.740 57.135 56.400 -0.007 0.000 0.800 286 E CB 0.034 29.740 29.700 0.011 0.000 0.746 286 E HN 0.602 nan 8.360 nan 0.000 0.452 287 N N 0.257 118.948 118.700 -0.015 0.000 2.205 287 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 287 N C 1.882 177.380 175.510 -0.019 0.000 1.015 287 N CA 0.844 53.887 53.050 -0.012 0.000 0.862 287 N CB -0.019 38.463 38.487 -0.009 0.000 0.986 287 N HN 0.138 nan 8.380 nan 0.000 0.429 288 I N -0.087 120.445 120.570 -0.063 0.000 2.480 288 I HA -0.147 4.022 4.170 -0.002 0.000 0.251 288 I C 1.694 177.703 176.117 -0.180 0.000 1.124 288 I CA 0.366 61.584 61.300 -0.137 0.000 1.444 288 I CB 0.015 37.793 38.000 -0.370 0.000 1.098 288 I HN 0.084 nan 8.210 nan 0.000 0.428 289 L N 1.600 122.742 121.223 -0.135 0.000 1.994 289 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 289 L C 2.584 179.408 176.870 -0.075 0.000 1.071 289 L CA 1.943 56.717 54.840 -0.110 0.000 0.745 289 L CB -0.859 41.157 42.059 -0.071 0.000 0.892 289 L HN 0.299 nan 8.230 nan 0.000 0.431 290 K N -1.587 118.787 120.400 -0.043 0.000 2.362 290 K HA -0.170 4.149 4.320 -0.002 0.000 0.200 290 K C 1.616 178.210 176.600 -0.009 0.000 1.046 290 K CA 1.454 57.731 56.287 -0.016 0.000 0.952 290 K CB -0.297 32.201 32.500 -0.003 0.000 0.753 290 K HN 0.265 nan 8.250 nan 0.000 0.466 291 D N 1.288 121.674 120.400 -0.024 0.000 2.149 291 D HA 0.015 4.654 4.640 -0.002 0.000 0.206 291 D C 1.925 178.200 176.300 -0.041 0.000 0.967 291 D CA 1.242 55.236 54.000 -0.010 0.000 0.848 291 D CB 0.126 40.941 40.800 0.025 0.000 0.998 291 D HN 0.278 nan 8.370 nan 0.000 0.474 292 A N 0.567 123.325 122.820 -0.102 0.000 1.929 292 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 292 A C 2.033 179.607 177.584 -0.017 0.000 1.176 292 A CA 0.642 52.613 52.037 -0.109 0.000 0.628 292 A CB -0.410 18.477 19.000 -0.188 0.000 0.816 292 A HN 0.322 nan 8.150 nan 0.000 0.444 293 L N -0.314 120.906 121.223 -0.005 0.000 2.912 293 L HA 0.242 4.581 4.340 -0.002 0.000 0.240 293 L C 2.017 178.979 176.870 0.153 0.000 1.262 293 L CA 0.132 55.020 54.840 0.081 0.000 1.058 293 L CB -0.054 41.967 42.059 -0.065 0.000 1.383 293 L HN 0.375 nan 8.230 nan 0.000 0.512 294 A N -0.137 122.742 122.820 0.099 0.000 1.972 294 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 294 A C 1.847 179.486 177.584 0.091 0.000 1.169 294 A CA 1.495 53.578 52.037 0.078 0.000 0.635 294 A CB -0.151 18.873 19.000 0.040 0.000 0.810 294 A HN 0.404 nan 8.150 nan 0.000 0.446 295 D N -0.777 119.685 120.400 0.102 0.000 2.178 295 D HA -0.042 4.597 4.640 -0.002 0.000 0.201 295 D C 0.334 176.603 176.300 -0.052 0.000 0.980 295 D CA 0.698 54.689 54.000 -0.016 0.000 0.842 295 D CB -0.176 40.546 40.800 -0.130 0.000 0.948 295 D HN 0.423 nan 8.370 nan 0.000 0.472 296 F N 1.190 121.131 119.950 -0.015 0.000 2.368 296 F HA 0.178 4.704 4.527 -0.001 0.000 0.308 296 F C 1.200 176.993 175.800 -0.011 0.000 1.198 296 F CA -0.601 57.392 58.000 -0.012 0.000 1.130 296 F CB 0.324 39.317 39.000 -0.011 0.000 1.300 296 F HN -0.358 nan 8.300 nan 0.000 0.537 297 E N 0.543 120.873 120.200 0.216 0.000 2.152 297 E HA 0.335 4.684 4.350 -0.002 0.000 0.285 297 E C -1.169 175.492 176.600 0.102 0.000 1.043 297 E CA -0.368 56.098 56.400 0.110 0.000 0.839 297 E CB 1.072 30.817 29.700 0.076 0.000 1.069 297 E HN 0.179 nan 8.360 nan 0.000 0.399 298 V N 5.629 125.585 119.914 0.070 0.000 2.394 298 V HA 0.307 4.427 4.120 -0.002 0.000 0.282 298 V C 0.088 176.194 176.094 0.021 0.000 1.031 298 V CA -0.540 61.785 62.300 0.041 0.000 0.881 298 V CB 1.081 32.926 31.823 0.036 0.000 0.982 298 V HN 0.608 nan 8.190 nan 0.000 0.451 299 I N 3.886 124.463 120.570 0.012 0.000 2.354 299 I HA 0.282 4.451 4.170 -0.002 0.000 0.286 299 I C 0.320 176.448 176.117 0.018 0.000 1.007 299 I CA 0.003 61.307 61.300 0.007 0.000 1.167 299 I CB 1.693 39.691 38.000 -0.003 0.000 1.320 299 I HN 0.607 nan 8.210 nan 0.000 0.458 300 S N 5.024 120.736 115.700 0.020 0.000 2.430 300 S HA 0.228 4.697 4.470 -0.002 0.000 0.289 300 S C 1.096 175.737 174.600 0.069 0.000 1.143 300 S CA -0.659 57.564 58.200 0.037 0.000 1.067 300 S CB 1.128 64.342 63.200 0.024 0.000 0.964 300 S HN 0.428 nan 8.310 nan 0.000 0.485 301 V N 5.768 125.757 119.914 0.126 0.000 2.427 301 V HA -0.116 4.003 4.120 -0.002 0.000 0.248 301 V C 2.657 178.872 176.094 0.202 0.000 1.051 301 V CA 2.165 64.612 62.300 0.246 0.000 1.048 301 V CB -1.206 30.792 31.823 0.293 0.000 0.666 301 V HN 0.949 nan 8.190 nan 0.000 0.456 302 A N -0.384 122.503 122.820 0.112 0.000 2.014 302 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 302 A C 2.151 179.771 177.584 0.061 0.000 1.163 302 A CA 1.479 53.564 52.037 0.081 0.000 0.652 302 A CB -0.309 18.721 19.000 0.051 0.000 0.808 302 A HN 0.619 nan 8.150 nan 0.000 0.449 303 E N -1.051 119.173 120.200 0.039 0.000 2.230 303 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 303 E C 2.185 178.770 176.600 -0.024 0.000 0.987 303 E CA 0.657 57.063 56.400 0.010 0.000 0.841 303 E CB -0.016 29.686 29.700 0.002 0.000 0.783 303 E HN 0.601 nan 8.360 nan 0.000 0.481 304 R N -0.398 120.065 120.500 -0.061 0.000 2.140 304 R HA -0.022 4.318 4.340 -0.002 0.000 0.213 304 R C 0.885 176.984 176.300 -0.335 0.000 1.059 304 R CA 0.909 56.865 56.100 -0.239 0.000 1.000 304 R CB 0.292 30.366 30.300 -0.378 0.000 0.910 304 R HN 0.157 nan 8.270 nan 0.000 0.455 305 Y N -0.911 119.433 120.300 0.073 0.000 2.453 305 Y HA 0.407 4.956 4.550 -0.001 0.000 0.247 305 Y C 0.492 176.442 175.900 0.084 0.000 1.124 305 Y CA 0.367 58.507 58.100 0.066 0.000 1.243 305 Y CB 1.591 39.994 38.460 -0.095 0.000 1.213 305 Y HN 0.268 nan 8.280 nan 0.000 0.523 306 G N 0.525 109.426 108.800 0.169 0.000 2.675 306 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 306 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 306 G C 0.351 175.300 174.900 0.081 0.000 1.215 306 G CA -0.551 44.622 45.100 0.120 0.000 0.777 306 G HN -0.100 nan 8.290 nan 0.000 0.638 307 K N 0.013 120.446 120.400 0.055 0.000 2.113 307 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 307 K C 2.069 178.686 176.600 0.028 0.000 1.047 307 K CA 1.966 58.274 56.287 0.035 0.000 0.928 307 K CB -0.349 32.164 32.500 0.023 0.000 0.716 307 K HN 0.624 nan 8.250 nan 0.000 0.446 308 D N 0.144 120.571 120.400 0.045 0.000 2.182 308 D HA -0.132 4.508 4.640 -0.002 0.000 0.201 308 D C 1.839 178.130 176.300 -0.014 0.000 0.986 308 D CA 0.896 54.931 54.000 0.059 0.000 0.847 308 D CB 0.189 41.052 40.800 0.105 0.000 0.942 308 D HN 0.005 nan 8.370 nan 0.000 0.467 309 V N 1.214 121.051 119.914 -0.129 0.000 2.407 309 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 309 V C 2.572 178.547 176.094 -0.199 0.000 1.041 309 V CA 1.640 63.711 62.300 -0.383 0.000 1.040 309 V CB -0.473 30.935 31.823 -0.692 0.000 0.671 309 V HN 0.214 nan 8.190 nan 0.000 0.455 310 S N 0.194 115.857 115.700 -0.061 0.000 2.447 310 S HA -0.002 4.467 4.470 -0.002 0.000 0.233 310 S C 1.719 176.326 174.600 0.013 0.000 1.006 310 S CA 1.111 59.313 58.200 0.003 0.000 0.957 310 S CB -0.439 62.784 63.200 0.039 0.000 0.773 310 S HN 0.540 nan 8.310 nan 0.000 0.507 311 L N 0.158 121.396 121.223 0.025 0.000 2.567 311 L HA 0.428 4.767 4.340 -0.002 0.000 0.225 311 L C 1.493 178.445 176.870 0.136 0.000 1.119 311 L CA 0.512 55.402 54.840 0.082 0.000 0.871 311 L CB 0.031 42.138 42.059 0.078 0.000 1.036 311 L HN 0.460 nan 8.230 nan 0.000 0.459 312 A N -1.376 121.459 122.820 0.025 0.000 2.709 312 A HA 0.246 4.565 4.320 -0.002 0.000 0.241 312 A C 1.230 178.729 177.584 -0.142 0.000 0.879 312 A CA -0.201 51.797 52.037 -0.066 0.000 1.120 312 A CB -0.347 18.565 19.000 -0.145 0.000 1.226 312 A HN 0.097 nan 8.150 nan 0.000 0.468 313 T N 1.659 116.133 114.554 -0.135 0.000 2.665 313 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 313 T C -0.391 174.160 174.700 -0.248 0.000 1.035 313 T CA 2.369 64.344 62.100 -0.210 0.000 1.151 313 T CB -0.959 67.854 68.868 -0.091 0.000 0.862 313 T HN 0.394 nan 8.240 nan 0.000 0.438 314 P HA -0.151 nan 4.420 nan 0.000 0.214 314 P C 2.070 179.213 177.300 -0.263 0.000 1.163 314 P CA 1.863 64.842 63.100 -0.202 0.000 0.889 314 P CB -0.261 31.360 31.700 -0.131 0.000 0.790 315 S N -1.933 113.639 115.700 -0.213 0.000 2.402 315 S HA -0.167 4.302 4.470 -0.002 0.000 0.229 315 S C 1.921 176.357 174.600 -0.274 0.000 1.021 315 S CA 0.748 58.819 58.200 -0.214 0.000 0.974 315 S CB -1.637 61.463 63.200 -0.166 0.000 0.800 315 S HN 0.023 nan 8.310 nan 0.000 0.484 316 F N 2.843 122.495 119.950 -0.497 0.000 2.163 316 F HA 0.250 4.776 4.527 -0.002 0.000 0.297 316 F C 2.534 177.837 175.800 -0.829 0.000 1.094 316 F CA 0.541 58.144 58.000 -0.661 0.000 1.290 316 F CB -0.941 37.569 39.000 -0.816 0.000 1.017 316 F HN 0.275 nan 8.300 nan 0.000 0.483 317 A N 0.361 122.619 122.820 -0.937 0.000 1.865 317 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 317 A C 2.289 179.505 177.584 -0.614 0.000 1.191 317 A CA 2.790 54.182 52.037 -1.075 0.000 0.623 317 A CB -1.721 16.911 19.000 -0.613 0.000 0.826 317 A HN 0.469 nan 8.150 nan 0.000 0.444 318 V N -2.407 117.221 119.914 -0.476 0.000 2.594 318 V HA -0.023 4.096 4.120 -0.002 0.000 0.253 318 V C 2.473 178.469 176.094 -0.164 0.000 1.069 318 V CA 1.745 63.898 62.300 -0.245 0.000 1.082 318 V CB -1.545 30.148 31.823 -0.218 0.000 0.680 318 V HN 0.543 nan 8.190 nan 0.000 0.469 319 A N 0.270 122.868 122.820 -0.370 0.000 1.873 319 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 319 A C 2.258 179.615 177.584 -0.377 0.000 1.186 319 A CA 1.663 53.470 52.037 -0.383 0.000 0.616 319 A CB -0.493 18.224 19.000 -0.472 0.000 0.823 319 A HN 0.571 nan 8.150 nan 0.000 0.442 320 E N 0.088 119.978 120.200 -0.517 0.000 2.047 320 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 320 E C 2.145 178.695 176.600 -0.083 0.000 0.987 320 E CA 0.974 57.177 56.400 -0.328 0.000 0.799 320 E CB -0.463 29.035 29.700 -0.336 0.000 0.752 320 E HN 0.637 nan 8.360 nan 0.000 0.449 321 L N 0.963 122.188 121.223 0.004 0.000 2.013 321 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 321 L C 2.755 179.751 176.870 0.210 0.000 1.073 321 L CA 1.053 56.016 54.840 0.205 0.000 0.753 321 L CB -0.521 41.729 42.059 0.317 0.000 0.890 321 L HN 0.166 nan 8.230 nan 0.000 0.432 322 L N 0.010 121.246 121.223 0.021 0.000 2.017 322 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 322 L C 2.789 179.550 176.870 -0.182 0.000 1.073 322 L CA 1.610 56.244 54.840 -0.343 0.000 0.745 322 L CB -0.240 41.476 42.059 -0.572 0.000 0.894 322 L HN 0.289 nan 8.230 nan 0.000 0.432 323 K N -0.092 120.226 120.400 -0.138 0.000 2.009 323 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 323 K C 1.781 178.365 176.600 -0.026 0.000 1.049 323 K CA 1.877 58.108 56.287 -0.093 0.000 0.929 323 K CB -0.058 32.386 32.500 -0.095 0.000 0.714 323 K HN 0.362 nan 8.250 nan 0.000 0.440 324 N N 0.984 119.690 118.700 0.011 0.000 2.364 324 N HA -0.151 4.588 4.740 -0.002 0.000 0.183 324 N C 1.257 176.810 175.510 0.071 0.000 1.022 324 N CA 1.157 54.238 53.050 0.053 0.000 0.883 324 N CB 0.033 38.567 38.487 0.078 0.000 0.965 324 N HN 0.423 nan 8.380 nan 0.000 0.438 325 E N 0.160 120.398 120.200 0.063 0.000 2.250 325 E HA 0.088 4.437 4.350 -0.002 0.000 0.192 325 E C 1.929 178.571 176.600 0.070 0.000 0.986 325 E CA 0.064 56.514 56.400 0.083 0.000 0.849 325 E CB 0.198 29.954 29.700 0.093 0.000 0.797 325 E HN 0.273 nan 8.360 nan 0.000 0.482 326 L N 0.302 121.532 121.223 0.012 0.000 2.072 326 L HA -0.146 4.193 4.340 -0.002 0.000 0.205 326 L C 1.714 178.633 176.870 0.082 0.000 1.079 326 L CA 0.627 55.479 54.840 0.020 0.000 0.752 326 L CB -0.131 41.898 42.059 -0.051 0.000 0.906 326 L HN 0.150 nan 8.230 nan 0.000 0.436 327 L N -0.260 121.004 121.223 0.067 0.000 2.650 327 L HA -0.068 4.271 4.340 -0.002 0.000 0.235 327 L C 1.893 178.853 176.870 0.150 0.000 1.149 327 L CA 1.011 55.910 54.840 0.098 0.000 0.887 327 L CB -0.581 41.518 42.059 0.067 0.000 1.021 327 L HN 0.208 nan 8.230 nan 0.000 0.441 328 E N -1.584 118.714 120.200 0.163 0.000 2.391 328 E HA -0.094 4.255 4.350 -0.002 0.000 0.206 328 E C 1.897 178.652 176.600 0.258 0.000 0.851 328 E CA 0.459 56.971 56.400 0.186 0.000 1.059 328 E CB -0.056 29.736 29.700 0.154 0.000 1.065 328 E HN 0.399 nan 8.360 nan 0.000 0.512 329 H N -0.811 118.335 119.070 0.127 0.000 2.567 329 H HA 0.017 4.572 4.556 -0.001 0.000 0.276 329 H C -0.135 175.227 175.328 0.055 0.000 1.016 329 H CA 1.073 57.171 56.048 0.084 0.000 1.186 329 H CB -0.259 29.527 29.762 0.041 0.000 1.351 329 H HN 0.091 nan 8.280 nan 0.000 0.605 330 H N 0.703 119.774 119.070 0.001 0.000 2.482 330 H HA 0.241 4.796 4.556 -0.002 0.000 0.231 330 H C -0.655 174.671 175.328 -0.003 0.000 1.612 330 H CA -0.550 55.464 56.048 -0.056 0.000 1.279 330 H CB -0.801 28.963 29.762 0.003 0.000 1.562 330 H HN 0.576 nan 8.280 nan 0.000 0.553 331 H N 0.000 118.934 119.070 -0.227 0.000 2.539 331 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 331 H CA 0.000 55.923 56.048 -0.208 0.000 1.023 331 H CB 0.000 29.703 29.762 -0.097 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496