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 2ihj_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSX DATA SEQUENCE XXXXXXXXXX NNPYVKVMRR LGIIDESQVI FWDSLKQLG 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.299 176.300 -0.001 0.000 1.140 25 M CA 0.000 55.301 55.300 0.001 0.000 0.988 25 M CB 0.000 32.604 32.600 0.007 0.000 1.302 26 K N 1.833 122.224 120.400 -0.016 0.000 2.535 26 K HA 0.556 5.068 4.320 0.320 0.000 0.251 26 K C -1.363 175.191 176.600 -0.077 0.000 0.942 26 K CA 0.073 56.339 56.287 -0.035 0.000 0.798 26 K CB 2.576 35.058 32.500 -0.030 0.000 1.267 26 K HN -0.057 nan 8.250 nan 0.000 0.434 27 T N 4.417 118.926 114.554 -0.075 0.000 2.845 27 T HA 0.459 5.002 4.350 0.320 0.000 0.288 27 T C 0.006 174.541 174.700 -0.275 0.000 0.980 27 T CA -0.396 61.650 62.100 -0.091 0.000 1.071 27 T CB 0.435 69.341 68.868 0.062 0.000 0.941 27 T HN 0.384 nan 8.240 nan 0.000 0.487 28 I N 2.400 122.792 120.570 -0.297 0.000 2.433 28 I HA 0.317 4.679 4.170 0.320 0.000 0.292 28 I C 0.190 176.138 176.117 -0.282 0.000 1.001 28 I CA -0.731 60.318 61.300 -0.418 0.000 1.119 28 I CB 2.004 39.715 38.000 -0.482 0.000 1.289 28 I HN 0.493 nan 8.210 nan 0.000 0.438 29 T N 7.065 121.466 114.554 -0.256 0.000 2.795 29 T HA 0.631 5.174 4.350 0.320 0.000 0.282 29 T C -0.419 173.965 174.700 -0.527 0.000 0.980 29 T CA -0.411 61.510 62.100 -0.299 0.000 1.012 29 T CB 0.965 69.712 68.868 -0.202 0.000 0.936 29 T HN 0.156 nan 8.240 nan 0.000 0.457 30 L N 3.639 124.548 121.223 -0.524 0.000 2.341 30 L HA 0.501 5.034 4.340 0.320 0.000 0.278 30 L C -1.137 175.420 176.870 -0.522 0.000 1.005 30 L CA -0.706 53.838 54.840 -0.493 0.000 0.818 30 L CB 1.119 42.994 42.059 -0.306 0.000 1.259 30 L HN 0.599 nan 8.230 nan 0.000 0.418 31 Y N 4.359 124.461 120.300 -0.329 0.000 2.388 31 Y HA 0.648 5.390 4.550 0.319 0.000 0.328 31 Y C -0.553 175.275 175.900 -0.120 0.000 0.963 31 Y CA -0.631 57.315 58.100 -0.257 0.000 1.240 31 Y CB 1.040 39.242 38.460 -0.429 0.000 1.118 31 Y HN 0.320 nan 8.280 nan 0.000 0.484 32 L N 3.771 125.046 121.223 0.087 0.000 2.381 32 L HA 0.670 5.202 4.340 0.320 0.000 0.274 32 L C -1.151 175.771 176.870 0.086 0.000 0.988 32 L CA -0.650 54.229 54.840 0.064 0.000 0.824 32 L CB 2.146 44.214 42.059 0.014 0.000 1.263 32 L HN 0.454 nan 8.230 nan 0.000 0.410 33 D N 3.716 124.169 120.400 0.088 0.000 2.726 33 D HA 0.221 5.053 4.640 0.320 0.000 0.203 33 D C -2.320 174.028 176.300 0.081 0.000 1.297 33 D CA -0.875 53.183 54.000 0.096 0.000 0.863 33 D CB 2.696 43.560 40.800 0.108 0.000 1.669 33 D HN 0.116 nan 8.370 nan 0.000 0.561 34 P HA 0.179 nan 4.420 nan 0.000 0.236 34 P C 0.188 177.499 177.300 0.019 0.000 1.177 34 P CA 0.282 63.376 63.100 -0.010 0.000 0.773 34 P CB 0.612 32.232 31.700 -0.133 0.000 0.878 35 A N -0.338 122.530 122.820 0.080 0.000 3.847 35 A HA 0.609 5.121 4.320 0.320 0.000 0.152 35 A C 1.715 179.398 177.584 0.165 0.000 1.527 35 A CA 0.189 52.291 52.037 0.108 0.000 1.022 35 A CB -0.175 18.904 19.000 0.131 0.000 1.715 35 A HN -0.070 nan 8.150 nan 0.000 0.650 36 S N -1.892 113.920 115.700 0.187 0.000 2.748 36 S HA 0.119 4.781 4.470 0.320 0.000 0.241 36 S C 1.745 176.499 174.600 0.258 0.000 1.064 36 S CA 0.462 58.814 58.200 0.254 0.000 0.892 36 S CB -0.336 62.962 63.200 0.163 0.000 0.810 36 S HN 0.407 nan 8.310 nan 0.000 0.555 37 L N 2.900 124.247 121.223 0.206 0.000 2.027 37 L HA 0.087 4.620 4.340 0.320 0.000 0.206 37 L C -1.362 175.590 176.870 0.138 0.000 1.074 37 L CA 1.808 56.776 54.840 0.213 0.000 0.745 37 L CB -1.323 40.879 42.059 0.238 0.000 0.898 37 L HN 0.154 nan 8.230 nan 0.000 0.433 38 P HA -0.145 nan 4.420 nan 0.000 0.215 38 P C 1.513 178.695 177.300 -0.196 0.000 1.153 38 P CA 1.880 64.964 63.100 -0.027 0.000 0.853 38 P CB -0.141 31.625 31.700 0.109 0.000 0.788 39 A N -0.807 121.979 122.820 -0.056 0.000 1.933 39 A HA -0.185 4.328 4.320 0.320 0.000 0.218 39 A C 2.147 179.527 177.584 -0.339 0.000 1.175 39 A CA 1.392 53.339 52.037 -0.151 0.000 0.628 39 A CB -1.670 17.353 19.000 0.038 0.000 0.814 39 A HN 0.122 nan 8.150 nan 0.000 0.444 40 L N 0.583 121.683 121.223 -0.206 0.000 2.046 40 L HA -0.179 4.353 4.340 0.320 0.000 0.208 40 L C 2.106 178.931 176.870 -0.075 0.000 1.077 40 L CA 1.959 56.715 54.840 -0.140 0.000 0.747 40 L CB -0.684 41.443 42.059 0.114 0.000 0.896 40 L HN 0.404 nan 8.230 nan 0.000 0.432 41 N N -0.820 117.774 118.700 -0.177 0.000 2.120 41 N HA -0.210 4.722 4.740 0.320 0.000 0.188 41 N C 1.749 177.024 175.510 -0.393 0.000 1.024 41 N CA 1.504 54.365 53.050 -0.314 0.000 0.852 41 N CB -0.126 38.042 38.487 -0.531 0.000 1.003 41 N HN 0.566 nan 8.380 nan 0.000 0.424 42 Q N 0.624 120.111 119.800 -0.521 0.000 2.124 42 Q HA -0.005 4.527 4.340 0.320 0.000 0.202 42 Q C 2.193 177.940 176.000 -0.421 0.000 0.977 42 Q CA 0.776 56.306 55.803 -0.456 0.000 0.850 42 Q CB -0.065 28.448 28.738 -0.374 0.000 0.901 42 Q HN 0.367 nan 8.270 nan 0.000 0.429 43 L N -0.262 120.791 121.223 -0.284 0.000 2.201 43 L HA -0.146 4.386 4.340 0.320 0.000 0.212 43 L C 2.357 179.314 176.870 0.144 0.000 1.105 43 L CA 0.417 55.193 54.840 -0.106 0.000 0.775 43 L CB -0.228 41.693 42.059 -0.230 0.000 0.913 43 L HN 0.326 nan 8.230 nan 0.000 0.440 44 M N 0.461 120.140 119.600 0.131 0.000 2.132 44 M HA -0.196 4.476 4.480 0.320 0.000 0.263 44 M C 1.704 178.002 176.300 -0.003 0.000 1.065 44 M CA 1.863 57.194 55.300 0.051 0.000 1.122 44 M CB -0.360 32.186 32.600 -0.089 0.000 1.365 44 M HN 0.155 nan 8.290 nan 0.000 0.411 45 D N -0.867 119.516 120.400 -0.028 0.000 2.117 45 D HA -0.232 4.600 4.640 0.320 0.000 0.197 45 D C 1.803 178.151 176.300 0.080 0.000 0.987 45 D CA 1.485 55.501 54.000 0.026 0.000 0.829 45 D CB -0.282 40.559 40.800 0.069 0.000 0.961 45 D HN 0.400 nan 8.370 nan 0.000 0.460 46 F N 0.982 120.845 119.950 -0.145 0.000 2.126 46 F HA -0.153 4.566 4.527 0.320 0.000 0.299 46 F C 2.216 178.038 175.800 0.036 0.000 1.096 46 F CA 1.640 59.603 58.000 -0.062 0.000 1.255 46 F CB -0.950 37.953 39.000 -0.161 0.000 0.997 46 F HN -0.060 nan 8.300 nan 0.000 0.479 47 T N 0.355 114.842 114.554 -0.111 0.000 2.746 47 T HA -0.242 4.300 4.350 0.320 0.000 0.267 47 T C 1.846 176.404 174.700 -0.237 0.000 1.039 47 T CA 1.810 63.795 62.100 -0.193 0.000 1.142 47 T CB -0.381 68.563 68.868 0.125 0.000 0.866 47 T HN 0.397 nan 8.240 nan 0.000 0.444 48 Q N 0.866 120.591 119.800 -0.125 0.000 2.181 48 Q HA -0.046 4.486 4.340 0.320 0.000 0.205 48 Q C 1.277 177.208 176.000 -0.114 0.000 0.980 48 Q CA 1.210 56.947 55.803 -0.109 0.000 0.862 48 Q CB -0.190 28.511 28.738 -0.061 0.000 0.905 48 Q HN 0.549 nan 8.270 nan 0.000 0.429 49 N N 0.694 119.335 118.700 -0.099 0.000 2.251 49 N HA -0.034 4.899 4.740 0.320 0.000 0.217 49 N C 0.460 175.918 175.510 -0.086 0.000 1.124 49 N CA -0.086 52.923 53.050 -0.068 0.000 0.843 49 N CB 0.309 38.794 38.487 -0.003 0.000 1.024 49 N HN 0.266 nan 8.380 nan 0.000 0.501 50 N N 0.563 119.120 118.700 -0.238 0.000 2.515 50 N HA -0.102 4.830 4.740 0.320 0.000 0.185 50 N C 0.978 176.445 175.510 -0.072 0.000 1.109 50 N CA 0.847 53.729 53.050 -0.278 0.000 0.903 50 N CB 0.131 38.125 38.487 -0.823 0.000 0.969 50 N HN 0.154 nan 8.380 nan 0.000 0.450 51 E N 0.536 120.682 120.200 -0.089 0.000 2.107 51 E HA -0.094 4.449 4.350 0.320 0.000 0.191 51 E C -0.325 176.271 176.600 -0.007 0.000 0.982 51 E CA 0.531 56.891 56.400 -0.068 0.000 0.809 51 E CB -0.405 29.249 29.700 -0.077 0.000 0.756 51 E HN 0.426 nan 8.360 nan 0.000 0.459 52 D N 1.289 121.717 120.400 0.047 0.000 2.346 52 D HA -0.030 4.802 4.640 0.320 0.000 0.260 52 D C 0.604 177.026 176.300 0.204 0.000 1.252 52 D CA 0.090 54.149 54.000 0.097 0.000 0.895 52 D CB 0.572 41.426 40.800 0.089 0.000 1.097 52 D HN -0.237 nan 8.370 nan 0.000 0.489 53 K N 1.798 122.266 120.400 0.113 0.000 2.379 53 K HA 0.022 4.534 4.320 0.320 0.000 0.194 53 K C 1.432 178.149 176.600 0.195 0.000 1.031 53 K CA 0.427 56.764 56.287 0.083 0.000 1.037 53 K CB 0.279 32.695 32.500 -0.141 0.000 0.824 53 K HN 0.502 nan 8.250 nan 0.000 0.516 54 T N -3.040 111.625 114.554 0.186 0.000 3.040 54 T HA 0.057 4.599 4.350 0.320 0.000 0.266 54 T C 0.592 175.401 174.700 0.181 0.000 1.005 54 T CA -0.390 61.809 62.100 0.165 0.000 0.906 54 T CB -0.222 68.710 68.868 0.107 0.000 1.082 54 T HN 0.102 nan 8.240 nan 0.000 0.531 55 H N 3.636 122.784 119.070 0.129 0.000 3.046 55 H HA 0.192 4.940 4.556 0.320 0.000 0.303 55 H C -2.681 172.684 175.328 0.062 0.000 1.002 55 H CA -1.339 54.758 56.048 0.081 0.000 1.460 55 H CB 0.797 30.606 29.762 0.080 0.000 1.493 55 H HN 0.113 nan 8.280 nan 0.000 0.559 56 P HA 0.118 nan 4.420 nan 0.000 0.267 56 P C -0.709 176.415 177.300 -0.292 0.000 1.209 56 P CA 0.372 63.299 63.100 -0.288 0.000 0.763 56 P CB 0.419 31.795 31.700 -0.540 0.000 0.816 57 R N 3.189 123.610 120.500 -0.133 0.000 2.628 57 R HA 0.654 5.186 4.340 0.320 0.000 0.288 57 R C -0.633 175.490 176.300 -0.295 0.000 0.980 57 R CA -0.753 55.189 56.100 -0.263 0.000 0.891 57 R CB 2.002 32.148 30.300 -0.256 0.000 1.188 57 R HN 0.408 nan 8.270 nan 0.000 0.450 58 I N 3.106 123.406 120.570 -0.450 0.000 2.411 58 I HA 0.318 4.681 4.170 0.320 0.000 0.284 58 I C -0.959 174.895 176.117 -0.440 0.000 1.012 58 I CA -0.534 60.561 61.300 -0.342 0.000 1.119 58 I CB 1.126 38.976 38.000 -0.250 0.000 1.261 58 I HN 0.381 nan 8.210 nan 0.000 0.448 59 F N 3.881 123.673 119.950 -0.263 0.000 2.405 59 F HA 0.518 5.236 4.527 0.318 0.000 0.355 59 F C 1.068 176.874 175.800 0.010 0.000 1.121 59 F CA -0.476 57.447 58.000 -0.128 0.000 1.112 59 F CB 1.670 40.544 39.000 -0.209 0.000 1.126 59 F HN 0.475 nan 8.300 nan 0.000 0.481 60 G N 5.716 114.621 108.800 0.176 0.000 4.943 60 G HA2 0.504 4.656 3.960 0.320 0.000 0.315 60 G HA3 0.504 4.656 3.960 0.320 0.000 0.315 60 G C -0.910 174.077 174.900 0.146 0.000 1.437 60 G CA -0.346 44.837 45.100 0.137 0.000 1.027 60 G HN 0.521 nan 8.290 nan 0.000 0.567 61 L N 1.086 122.428 121.223 0.199 0.000 2.301 61 L HA 0.267 4.800 4.340 0.320 0.000 0.278 61 L C 1.368 178.336 176.870 0.163 0.000 1.022 61 L CA -0.630 54.327 54.840 0.195 0.000 0.854 61 L CB 1.613 43.817 42.059 0.242 0.000 1.226 61 L HN 0.180 nan 8.230 nan 0.000 0.429 62 S N 1.337 117.102 115.700 0.109 0.000 2.399 62 S HA -0.074 4.589 4.470 0.320 0.000 0.231 62 S C 1.714 176.323 174.600 0.015 0.000 1.022 62 S CA 1.318 59.549 58.200 0.051 0.000 0.983 62 S CB -0.090 63.122 63.200 0.020 0.000 0.803 62 S HN 0.581 nan 8.310 nan 0.000 0.480 63 R N -0.603 119.905 120.500 0.012 0.000 2.334 63 R HA 0.265 4.797 4.340 0.320 0.000 0.216 63 R C -0.876 175.127 176.300 -0.494 0.000 0.905 63 R CA 0.162 56.135 56.100 -0.213 0.000 1.064 63 R CB 0.264 30.404 30.300 -0.266 0.000 1.046 63 R HN 0.289 nan 8.270 nan 0.000 0.508 64 F N 0.616 120.551 119.950 -0.025 0.000 2.529 64 F HA 0.349 5.075 4.527 0.333 0.000 0.320 64 F C -0.029 175.725 175.800 -0.076 0.000 1.118 64 F CA -1.000 56.965 58.000 -0.057 0.000 0.915 64 F CB 1.834 40.794 39.000 -0.068 0.000 1.161 64 F HN -0.362 nan 8.300 nan 0.000 0.445 65 K N 4.868 125.297 120.400 0.047 0.000 2.367 65 K HA 0.441 4.953 4.320 0.320 0.000 0.263 65 K C -0.783 175.765 176.600 -0.087 0.000 1.000 65 K CA -0.608 55.644 56.287 -0.058 0.000 0.891 65 K CB 0.693 33.133 32.500 -0.100 0.000 1.117 65 K HN 0.512 nan 8.250 nan 0.000 0.443 66 I N 6.177 126.658 120.570 -0.150 0.000 2.587 66 I HA 0.081 4.443 4.170 0.320 0.000 0.284 66 I C -1.928 174.092 176.117 -0.162 0.000 1.134 66 I CA -2.270 58.922 61.300 -0.180 0.000 1.410 66 I CB -0.026 37.837 38.000 -0.227 0.000 1.392 66 I HN 0.488 nan 8.210 nan 0.000 0.545 67 P HA 0.049 nan 4.420 nan 0.000 0.267 67 P C 0.471 177.730 177.300 -0.068 0.000 1.200 67 P CA -0.072 62.969 63.100 -0.099 0.000 0.772 67 P CB 0.778 32.422 31.700 -0.093 0.000 0.855 68 D N 1.580 121.944 120.400 -0.059 0.000 2.123 68 D HA -0.159 4.673 4.640 0.320 0.000 0.196 68 D C 1.432 177.743 176.300 0.019 0.000 0.992 68 D CA 1.385 55.367 54.000 -0.030 0.000 0.833 68 D CB -0.477 40.302 40.800 -0.036 0.000 0.954 68 D HN 0.498 nan 8.370 nan 0.000 0.455 69 N N 0.652 119.362 118.700 0.016 0.000 2.550 69 N HA -0.094 4.839 4.740 0.320 0.000 0.186 69 N C 1.703 177.269 175.510 0.093 0.000 1.110 69 N CA 0.340 53.417 53.050 0.044 0.000 0.912 69 N CB -0.405 38.098 38.487 0.027 0.000 0.968 69 N HN 0.288 nan 8.380 nan 0.000 0.448 70 I N 0.385 121.014 120.570 0.098 0.000 2.429 70 I HA 0.007 4.369 4.170 0.320 0.000 0.247 70 I C 2.058 178.378 176.117 0.338 0.000 1.099 70 I CA 0.275 61.704 61.300 0.215 0.000 1.422 70 I CB 0.014 38.058 38.000 0.073 0.000 1.112 70 I HN -0.045 nan 8.210 nan 0.000 0.430 71 I N 1.048 121.748 120.570 0.217 0.000 2.194 71 I HA -0.349 4.013 4.170 0.320 0.000 0.246 71 I C 2.651 178.931 176.117 0.270 0.000 1.093 71 I CA 2.166 63.618 61.300 0.253 0.000 1.355 71 I CB -0.747 37.356 38.000 0.173 0.000 1.046 71 I HN 0.394 nan 8.210 nan 0.000 0.413 72 T N -1.809 112.855 114.554 0.182 0.000 2.929 72 T HA -0.207 4.335 4.350 0.320 0.000 0.271 72 T C 1.632 176.404 174.700 0.120 0.000 1.085 72 T CA 1.017 63.195 62.100 0.130 0.000 1.125 72 T CB -0.365 68.550 68.868 0.079 0.000 0.874 72 T HN 0.459 nan 8.240 nan 0.000 0.494 73 Q N -0.280 119.617 119.800 0.161 0.000 2.435 73 Q HA 0.141 4.673 4.340 0.320 0.000 0.207 73 Q C -0.517 175.347 176.000 -0.226 0.000 0.956 73 Q CA 0.510 56.297 55.803 -0.026 0.000 0.917 73 Q CB 0.047 28.753 28.738 -0.053 0.000 0.997 73 Q HN 0.672 nan 8.270 nan 0.000 0.497 74 Y N 0.034 120.414 120.300 0.133 0.000 2.429 74 Y HA 0.323 5.066 4.550 0.322 0.000 0.342 74 Y C -0.022 175.931 175.900 0.089 0.000 1.004 74 Y CA -0.980 57.203 58.100 0.138 0.000 1.075 74 Y CB 1.492 40.078 38.460 0.209 0.000 1.214 74 Y HN -0.140 nan 8.280 nan 0.000 0.455 75 Q N 1.475 121.397 119.800 0.204 0.000 2.215 75 Q HA 0.331 4.864 4.340 0.320 0.000 0.256 75 Q C -0.438 175.641 176.000 0.133 0.000 0.972 75 Q CA -0.916 54.965 55.803 0.129 0.000 0.889 75 Q CB 0.993 29.786 28.738 0.090 0.000 1.281 75 Q HN 0.673 nan 8.270 nan 0.000 0.456 76 N N 0.583 119.324 118.700 0.068 0.000 2.740 76 N HA -0.223 4.709 4.740 0.320 0.000 0.248 76 N C -1.150 174.316 175.510 -0.074 0.000 1.062 76 N CA 0.843 53.944 53.050 0.085 0.000 0.704 76 N CB -1.217 37.413 38.487 0.239 0.000 0.968 76 N HN 0.576 nan 8.380 nan 0.000 0.547 77 I N 0.914 121.331 120.570 -0.255 0.000 2.377 77 I HA 0.249 4.612 4.170 0.320 0.000 0.293 77 I C -0.122 175.656 176.117 -0.565 0.000 0.987 77 I CA -0.531 60.612 61.300 -0.262 0.000 1.185 77 I CB 0.745 38.719 38.000 -0.042 0.000 1.341 77 I HN 0.069 nan 8.210 nan 0.000 0.455 78 H N 6.457 125.376 119.070 -0.253 0.000 2.865 78 H HA 0.495 5.242 4.556 0.319 0.000 0.372 78 H C -1.570 173.451 175.328 -0.512 0.000 1.173 78 H CA -0.467 55.451 56.048 -0.215 0.000 1.147 78 H CB 2.072 31.788 29.762 -0.077 0.000 1.805 78 H HN 0.400 nan 8.280 nan 0.000 0.553 79 F N 0.188 120.255 119.950 0.195 0.000 2.565 79 F HA 0.454 5.172 4.527 0.319 0.000 0.313 79 F C -0.255 175.590 175.800 0.075 0.000 1.091 79 F CA -0.893 57.186 58.000 0.132 0.000 0.915 79 F CB 2.352 41.400 39.000 0.080 0.000 1.208 79 F HN 0.151 nan 8.300 nan 0.000 0.453 80 V N 2.832 122.876 119.914 0.217 0.000 2.808 80 V HA 0.440 4.752 4.120 0.320 0.000 0.308 80 V C -0.835 175.307 176.094 0.080 0.000 1.099 80 V CA -0.538 61.819 62.300 0.094 0.000 0.920 80 V CB 2.007 33.831 31.823 0.002 0.000 1.014 80 V HN 0.691 nan 8.190 nan 0.000 0.425 81 E N 4.839 125.064 120.200 0.041 0.000 2.373 81 E HA 0.396 4.938 4.350 0.320 0.000 0.263 81 E C -0.882 175.719 176.600 0.001 0.000 1.073 81 E CA -0.195 56.220 56.400 0.024 0.000 0.894 81 E CB 1.517 31.224 29.700 0.010 0.000 1.008 81 E HN 0.539 nan 8.360 nan 0.000 0.420 82 L N 1.897 123.121 121.223 0.001 0.000 2.317 82 L HA 0.469 5.001 4.340 0.320 0.000 0.281 82 L C 0.241 177.097 176.870 -0.023 0.000 1.024 82 L CA -0.570 54.260 54.840 -0.016 0.000 0.810 82 L CB 1.174 43.222 42.059 -0.018 0.000 1.240 82 L HN 0.250 nan 8.230 nan 0.000 0.427 83 K N 2.556 122.940 120.400 -0.026 0.000 2.513 83 K HA 0.213 4.725 4.320 0.320 0.000 0.251 83 K C -1.051 175.534 176.600 -0.025 0.000 0.939 83 K CA -0.542 55.731 56.287 -0.024 0.000 0.793 83 K CB 1.426 33.918 32.500 -0.013 0.000 1.241 83 K HN 0.628 nan 8.250 nan 0.000 0.431 84 D N 3.621 124.000 120.400 -0.034 0.000 2.708 84 D HA -0.211 4.621 4.640 0.320 0.000 0.236 84 D C -0.734 175.537 176.300 -0.049 0.000 1.146 84 D CA 1.069 55.048 54.000 -0.035 0.000 0.662 84 D CB -0.830 39.968 40.800 -0.004 0.000 1.059 84 D HN 0.883 nan 8.370 nan 0.000 0.428 85 N N -1.179 117.460 118.700 -0.102 0.000 2.747 85 N HA -0.255 4.677 4.740 0.320 0.000 0.249 85 N C 0.023 175.510 175.510 -0.037 0.000 1.107 85 N CA 1.680 54.647 53.050 -0.138 0.000 0.707 85 N CB -0.858 37.482 38.487 -0.246 0.000 1.054 85 N HN 0.766 nan 8.380 nan 0.000 0.555 86 R N -2.403 118.086 120.500 -0.019 0.000 2.643 86 R HA 0.586 5.118 4.340 0.320 0.000 0.269 86 R C -3.390 172.900 176.300 -0.016 0.000 1.037 86 R CA -1.674 54.431 56.100 0.008 0.000 0.894 86 R CB 1.352 31.679 30.300 0.044 0.000 1.238 86 R HN -0.271 nan 8.270 nan 0.000 0.459 87 P HA -0.020 nan 4.420 nan 0.000 0.266 87 P C -0.018 177.219 177.300 -0.106 0.000 1.195 87 P CA 0.136 63.194 63.100 -0.069 0.000 0.768 87 P CB 0.678 32.320 31.700 -0.097 0.000 0.838 88 T N -0.858 113.626 114.554 -0.118 0.000 2.754 88 T HA 0.123 4.665 4.350 0.320 0.000 0.286 88 T C 1.076 175.595 174.700 -0.300 0.000 0.997 88 T CA -0.325 61.692 62.100 -0.139 0.000 0.982 88 T CB 0.266 69.084 68.868 -0.083 0.000 1.027 88 T HN 0.216 nan 8.240 nan 0.000 0.529 89 E N 0.446 120.479 120.200 -0.278 0.000 2.331 89 E HA -0.003 4.540 4.350 0.320 0.000 0.199 89 E C 2.154 178.528 176.600 -0.377 0.000 1.008 89 E CA 1.157 57.306 56.400 -0.418 0.000 0.843 89 E CB -0.921 28.748 29.700 -0.052 0.000 0.761 89 E HN 0.749 nan 8.360 nan 0.000 0.507 90 A N 0.682 123.370 122.820 -0.221 0.000 2.070 90 A HA -0.139 4.373 4.320 0.320 0.000 0.220 90 A C 2.042 179.519 177.584 -0.180 0.000 1.159 90 A CA 0.985 52.944 52.037 -0.130 0.000 0.656 90 A CB -0.521 18.441 19.000 -0.062 0.000 0.800 90 A HN 0.309 nan 8.150 nan 0.000 0.453 91 L N -1.097 119.925 121.223 -0.335 0.000 2.042 91 L HA -0.139 4.394 4.340 0.320 0.000 0.210 91 L C 2.038 178.765 176.870 -0.237 0.000 1.076 91 L CA 2.058 56.704 54.840 -0.324 0.000 0.749 91 L CB -0.712 41.111 42.059 -0.394 0.000 0.893 91 L HN 0.362 nan 8.230 nan 0.000 0.432 92 F N -0.492 119.402 119.950 -0.093 0.000 2.171 92 F HA -0.117 4.603 4.527 0.323 0.000 0.300 92 F C 2.481 178.256 175.800 -0.042 0.000 1.090 92 F CA 1.356 59.313 58.000 -0.071 0.000 1.293 92 F CB -2.045 37.050 39.000 0.159 0.000 1.013 92 F HN 0.058 nan 8.300 nan 0.000 0.486 93 T N 0.837 115.466 114.554 0.126 0.000 2.746 93 T HA -0.136 4.407 4.350 0.320 0.000 0.267 93 T C 2.226 176.920 174.700 -0.010 0.000 1.039 93 T CA 1.397 63.538 62.100 0.069 0.000 1.142 93 T CB -0.493 68.405 68.868 0.050 0.000 0.866 93 T HN 0.179 nan 8.240 nan 0.000 0.444 94 I N 0.735 121.255 120.570 -0.082 0.000 2.142 94 I HA -0.124 4.239 4.170 0.320 0.000 0.240 94 I C 2.277 178.306 176.117 -0.147 0.000 1.078 94 I CA 1.267 62.452 61.300 -0.191 0.000 1.343 94 I CB -0.406 37.421 38.000 -0.287 0.000 1.046 94 I HN 0.167 nan 8.210 nan 0.000 0.405 95 L N 0.217 121.326 121.223 -0.190 0.000 2.131 95 L HA -0.227 4.305 4.340 0.320 0.000 0.210 95 L C 1.941 178.805 176.870 -0.010 0.000 1.092 95 L CA 1.027 55.743 54.840 -0.206 0.000 0.759 95 L CB -0.712 40.908 42.059 -0.732 0.000 0.903 95 L HN 0.263 nan 8.230 nan 0.000 0.435 96 D N -0.092 120.325 120.400 0.028 0.000 2.265 96 D HA -0.193 4.639 4.640 0.320 0.000 0.208 96 D C 2.151 178.444 176.300 -0.011 0.000 0.977 96 D CA 0.942 54.984 54.000 0.070 0.000 0.871 96 D CB -0.069 40.791 40.800 0.099 0.000 0.925 96 D HN 0.447 nan 8.370 nan 0.000 0.485 97 Q N -0.873 118.878 119.800 -0.082 0.000 2.436 97 Q HA -0.079 4.453 4.340 0.320 0.000 0.209 97 Q C -0.108 175.617 176.000 -0.458 0.000 0.965 97 Q CA 0.550 56.188 55.803 -0.275 0.000 0.910 97 Q CB 0.176 28.672 28.738 -0.403 0.000 0.980 97 Q HN 0.408 nan 8.270 nan 0.000 0.491 98 Y N 0.482 120.744 120.300 -0.063 0.000 2.854 98 Y HA 0.215 4.957 4.550 0.320 0.000 0.330 98 Y C -1.664 174.209 175.900 -0.045 0.000 1.037 98 Y CA -2.279 55.788 58.100 -0.056 0.000 1.263 98 Y CB 1.021 39.432 38.460 -0.082 0.000 1.120 98 Y HN 0.051 nan 8.280 nan 0.000 0.532 99 P HA 0.093 nan 4.420 nan 0.000 0.249 99 P C 0.876 178.193 177.300 0.029 0.000 1.229 99 P CA 0.426 63.538 63.100 0.020 0.000 0.788 99 P CB 0.722 32.421 31.700 -0.002 0.000 1.072 100 G N 0.471 109.300 108.800 0.048 0.000 2.525 100 G HA2 0.173 4.325 3.960 0.320 0.000 0.287 100 G HA3 0.173 4.325 3.960 0.320 0.000 0.287 100 G C -0.552 174.367 174.900 0.031 0.000 1.350 100 G CA -0.780 44.342 45.100 0.036 0.000 1.039 100 G HN 0.079 nan 8.290 nan 0.000 0.513 101 N N -0.073 118.640 118.700 0.021 0.000 2.452 101 N HA 0.342 5.274 4.740 0.320 0.000 0.266 101 N C -0.107 175.404 175.510 0.001 0.000 1.209 101 N CA 0.109 53.166 53.050 0.012 0.000 0.929 101 N CB 0.703 39.194 38.487 0.008 0.000 1.063 101 N HN 0.505 nan 8.380 nan 0.000 0.472 102 I N -1.647 118.918 120.570 -0.008 0.000 2.509 102 I HA 0.529 4.892 4.170 0.320 0.000 0.293 102 I C -0.757 175.327 176.117 -0.055 0.000 1.020 102 I CA -0.947 60.326 61.300 -0.044 0.000 1.088 102 I CB 2.105 40.066 38.000 -0.065 0.000 1.267 102 I HN 0.300 nan 8.210 nan 0.000 0.430 103 E N 6.353 126.505 120.200 -0.080 0.000 2.176 103 E HA 0.556 5.098 4.350 0.320 0.000 0.267 103 E C -1.320 175.205 176.600 -0.126 0.000 0.893 103 E CA -0.793 55.557 56.400 -0.083 0.000 0.761 103 E CB 2.844 32.508 29.700 -0.061 0.000 1.133 103 E HN 0.542 nan 8.360 nan 0.000 0.409 104 L N 2.982 124.116 121.223 -0.148 0.000 2.272 104 L HA 0.354 4.886 4.340 0.320 0.000 0.289 104 L C 0.024 176.765 176.870 -0.215 0.000 1.032 104 L CA -0.822 53.901 54.840 -0.194 0.000 0.810 104 L CB 0.597 42.531 42.059 -0.209 0.000 1.205 104 L HN 0.384 nan 8.230 nan 0.000 0.422 105 N N 5.068 123.644 118.700 -0.206 0.000 2.527 105 N HA 0.422 5.354 4.740 0.320 0.000 0.236 105 N C -0.994 174.360 175.510 -0.260 0.000 0.999 105 N CA -0.256 52.665 53.050 -0.215 0.000 0.935 105 N CB 0.572 38.983 38.487 -0.126 0.000 1.132 105 N HN 0.475 nan 8.380 nan 0.000 0.511 106 I N 3.463 123.829 120.570 -0.340 0.000 2.354 106 I HA 0.238 4.601 4.170 0.320 0.000 0.292 106 I C 0.119 176.015 176.117 -0.368 0.000 0.989 106 I CA -0.710 60.399 61.300 -0.319 0.000 1.188 106 I CB 1.111 38.901 38.000 -0.350 0.000 1.342 106 I HN 0.289 nan 8.210 nan 0.000 0.457 107 H N 7.259 126.206 119.070 -0.205 0.000 2.476 107 H HA 0.654 5.401 4.556 0.320 0.000 0.328 107 H C -0.788 174.552 175.328 0.019 0.000 1.073 107 H CA -0.635 55.408 56.048 -0.008 0.000 1.229 107 H CB 2.151 32.002 29.762 0.149 0.000 1.432 107 H HN 0.351 nan 8.280 nan 0.000 0.477 108 L N 2.159 123.473 121.223 0.152 0.000 2.424 108 L HA 0.208 4.740 4.340 0.320 0.000 0.258 108 L C 0.280 177.261 176.870 0.185 0.000 0.995 108 L CA -1.039 53.849 54.840 0.080 0.000 0.821 108 L CB 2.459 44.452 42.059 -0.110 0.000 1.383 108 L HN 0.556 nan 8.230 nan 0.000 0.410 109 N N 1.760 120.558 118.700 0.163 0.000 2.452 109 N HA 0.152 5.084 4.740 0.320 0.000 0.266 109 N C 0.787 176.380 175.510 0.138 0.000 1.175 109 N CA 0.231 53.393 53.050 0.188 0.000 0.945 109 N CB 1.138 39.749 38.487 0.207 0.000 1.063 109 N HN 0.597 nan 8.380 nan 0.000 0.472 110 I N 3.241 123.894 120.570 0.137 0.000 2.127 110 I HA -0.305 4.057 4.170 0.320 0.000 0.241 110 I C 2.226 178.349 176.117 0.009 0.000 1.075 110 I CA 1.467 62.820 61.300 0.088 0.000 1.334 110 I CB -0.324 37.753 38.000 0.128 0.000 1.040 110 I HN 0.654 nan 8.210 nan 0.000 0.405 111 A N -0.330 122.454 122.820 -0.060 0.000 1.978 111 A HA -0.219 4.293 4.320 0.320 0.000 0.220 111 A C 1.850 179.269 177.584 -0.275 0.000 1.170 111 A CA 1.639 53.545 52.037 -0.219 0.000 0.636 111 A CB -0.707 18.086 19.000 -0.344 0.000 0.810 111 A HN 0.509 nan 8.150 nan 0.000 0.448 112 H N -0.501 118.600 119.070 0.051 0.000 2.542 112 H HA 0.136 4.883 4.556 0.319 0.000 0.283 112 H C 2.078 177.462 175.328 0.093 0.000 1.059 112 H CA 0.681 56.764 56.048 0.058 0.000 1.162 112 H CB 0.018 29.802 29.762 0.037 0.000 1.539 112 H HN 0.699 nan 8.280 nan 0.000 0.543 113 S N 0.030 115.846 115.700 0.194 0.000 2.370 113 S HA -0.138 4.524 4.470 0.320 0.000 0.226 113 S C 2.162 176.962 174.600 0.333 0.000 1.033 113 S CA 1.215 59.533 58.200 0.196 0.000 1.011 113 S CB -0.831 62.501 63.200 0.220 0.000 0.852 113 S HN 0.104 nan 8.310 nan 0.000 0.457 114 V N 1.954 122.129 119.914 0.434 0.000 2.295 114 V HA -0.147 4.165 4.120 0.320 0.000 0.246 114 V C 3.064 179.397 176.094 0.398 0.000 1.049 114 V CA 1.916 64.525 62.300 0.515 0.000 1.024 114 V CB -0.771 31.236 31.823 0.306 0.000 0.648 114 V HN 0.477 nan 8.190 nan 0.000 0.447 115 Q N -0.539 119.421 119.800 0.267 0.000 2.123 115 Q HA -0.030 4.502 4.340 0.320 0.000 0.199 115 Q C 2.263 178.372 176.000 0.181 0.000 0.966 115 Q CA 1.335 57.264 55.803 0.210 0.000 0.845 115 Q CB -0.353 28.478 28.738 0.155 0.000 0.907 115 Q HN 0.542 nan 8.270 nan 0.000 0.439 116 L N 0.082 121.397 121.223 0.153 0.000 2.141 116 L HA -0.089 4.443 4.340 0.320 0.000 0.209 116 L C 2.296 179.204 176.870 0.064 0.000 1.094 116 L CA 0.731 55.621 54.840 0.084 0.000 0.763 116 L CB -0.203 41.892 42.059 0.059 0.000 0.908 116 L HN 0.153 nan 8.230 nan 0.000 0.437 117 I N -0.762 119.863 120.570 0.093 0.000 3.251 117 I HA -0.171 4.192 4.170 0.320 0.000 0.277 117 I C 2.627 178.837 176.117 0.154 0.000 1.268 117 I CA 0.335 61.667 61.300 0.052 0.000 1.449 117 I CB -0.069 37.903 38.000 -0.046 0.000 1.083 117 I HN 0.217 nan 8.210 nan 0.000 0.464 118 R N 1.512 122.174 120.500 0.271 0.000 2.112 118 R HA -0.195 4.337 4.340 0.320 0.000 0.242 118 R C -0.659 175.808 176.300 0.278 0.000 1.137 118 R CA 2.397 58.703 56.100 0.345 0.000 0.944 118 R CB -1.282 29.227 30.300 0.348 0.000 0.857 118 R HN 0.297 nan 8.270 nan 0.000 0.435 119 P HA -0.066 nan 4.420 nan 0.000 0.221 119 P C 1.072 178.599 177.300 0.377 0.000 1.150 119 P CA 1.128 64.430 63.100 0.336 0.000 0.800 119 P CB -0.025 31.776 31.700 0.167 0.000 0.787 120 I N -1.090 119.599 120.570 0.197 0.000 2.226 120 I HA -0.214 4.149 4.170 0.320 0.000 0.245 120 I C 2.267 178.457 176.117 0.122 0.000 1.100 120 I CA 1.320 62.698 61.300 0.130 0.000 1.374 120 I CB -0.632 37.357 38.000 -0.017 0.000 1.057 120 I HN -0.115 nan 8.210 nan 0.000 0.413 121 L N 0.471 121.738 121.223 0.073 0.000 2.093 121 L HA -0.169 4.363 4.340 0.320 0.000 0.208 121 L C 2.882 179.785 176.870 0.054 0.000 1.085 121 L CA 1.178 55.996 54.840 -0.036 0.000 0.755 121 L CB -0.748 41.249 42.059 -0.103 0.000 0.904 121 L HN 0.234 nan 8.230 nan 0.000 0.435 122 A N -0.536 122.444 122.820 0.268 0.000 1.908 122 A HA -0.299 4.213 4.320 0.320 0.000 0.218 122 A C 2.197 179.891 177.584 0.184 0.000 1.181 122 A CA 1.687 53.928 52.037 0.339 0.000 0.627 122 A CB -0.916 18.255 19.000 0.284 0.000 0.818 122 A HN 0.456 nan 8.150 nan 0.000 0.445 123 Y N 0.159 120.479 120.300 0.035 0.000 2.181 123 Y HA -0.191 4.551 4.550 0.321 0.000 0.288 123 Y C 2.588 178.531 175.900 0.072 0.000 1.146 123 Y CA 2.093 60.185 58.100 -0.013 0.000 1.164 123 Y CB -0.240 38.280 38.460 0.100 0.000 0.982 123 Y HN 0.295 nan 8.280 nan 0.000 0.515 124 R N -0.311 120.264 120.500 0.125 0.000 2.091 124 R HA -0.228 4.304 4.340 0.320 0.000 0.238 124 R C 2.178 178.420 176.300 -0.097 0.000 1.136 124 R CA 2.062 58.153 56.100 -0.015 0.000 0.959 124 R CB -0.918 29.317 30.300 -0.107 0.000 0.856 124 R HN 0.443 nan 8.270 nan 0.000 0.437 125 F N 1.013 120.923 119.950 -0.066 0.000 2.120 125 F HA -0.237 4.481 4.527 0.319 0.000 0.300 125 F C 2.519 178.196 175.800 -0.204 0.000 1.095 125 F CA 1.541 59.475 58.000 -0.109 0.000 1.249 125 F CB -0.001 38.942 39.000 -0.096 0.000 0.995 125 F HN 0.035 nan 8.300 nan 0.000 0.480 126 K N -1.253 119.055 120.400 -0.153 0.000 2.296 126 K HA -0.043 4.469 4.320 0.320 0.000 0.200 126 K C 0.080 176.236 176.600 -0.740 0.000 1.048 126 K CA 0.810 56.799 56.287 -0.496 0.000 0.966 126 K CB -0.025 32.030 32.500 -0.743 0.000 0.754 126 K HN 0.348 nan 8.250 nan 0.000 0.466 127 H N 0.409 119.337 119.070 -0.237 0.000 2.624 127 H HA 0.084 4.832 4.556 0.320 0.000 0.233 127 H C 0.917 176.184 175.328 -0.101 0.000 1.376 127 H CA -0.311 55.622 56.048 -0.192 0.000 1.137 127 H CB 0.612 30.201 29.762 -0.287 0.000 1.867 127 H HN -0.012 nan 8.280 nan 0.000 0.547 128 L N 0.700 121.912 121.223 -0.017 0.000 2.127 128 L HA -0.135 4.397 4.340 0.320 0.000 0.211 128 L C 1.088 177.961 176.870 0.006 0.000 1.089 128 L CA 1.667 56.502 54.840 -0.009 0.000 0.757 128 L CB -0.301 41.754 42.059 -0.008 0.000 0.899 128 L HN 0.281 nan 8.230 nan 0.000 0.434 129 D N -0.691 119.717 120.400 0.013 0.000 2.219 129 D HA -0.149 4.684 4.640 0.320 0.000 0.205 129 D C 2.225 178.538 176.300 0.021 0.000 0.970 129 D CA 0.952 54.961 54.000 0.015 0.000 0.851 129 D CB 0.226 41.035 40.800 0.014 0.000 0.943 129 D HN 0.506 nan 8.370 nan 0.000 0.488 130 R N -0.962 119.559 120.500 0.035 0.000 2.435 130 R HA 0.206 4.739 4.340 0.320 0.000 0.221 130 R C -0.300 176.018 176.300 0.030 0.000 0.885 130 R CA -0.028 56.091 56.100 0.032 0.000 1.018 130 R CB 0.565 30.886 30.300 0.035 0.000 1.259 130 R HN -0.142 nan 8.270 nan 0.000 0.597 131 V N 2.812 122.752 119.914 0.043 0.000 2.394 131 V HA 0.429 4.741 4.120 0.320 0.000 0.282 131 V C -0.289 175.812 176.094 0.011 0.000 1.031 131 V CA -0.490 61.836 62.300 0.043 0.000 0.881 131 V CB 1.348 33.238 31.823 0.112 0.000 0.982 131 V HN 0.473 nan 8.190 nan 0.000 0.451 132 S N 4.992 120.685 115.700 -0.011 0.000 2.599 132 S HA 0.766 5.429 4.470 0.320 0.000 0.287 132 S C -0.913 173.651 174.600 -0.061 0.000 1.105 132 S CA -0.857 57.332 58.200 -0.020 0.000 0.899 132 S CB 1.849 65.046 63.200 -0.006 0.000 1.100 132 S HN 0.424 nan 8.310 nan 0.000 0.482 133 I N 2.373 122.902 120.570 -0.068 0.000 2.304 133 I HA 0.295 4.657 4.170 0.320 0.000 0.291 133 I C 1.503 177.545 176.117 -0.125 0.000 1.018 133 I CA -0.402 60.783 61.300 -0.193 0.000 1.260 133 I CB 1.452 39.169 38.000 -0.472 0.000 1.390 133 I HN 0.873 nan 8.210 nan 0.000 0.475 134 Q N 6.375 126.085 119.800 -0.151 0.000 2.089 134 Q HA -0.005 4.527 4.340 0.320 0.000 0.195 134 Q C -0.057 175.880 176.000 -0.105 0.000 0.963 134 Q CA 1.018 56.762 55.803 -0.098 0.000 0.834 134 Q CB 0.544 29.223 28.738 -0.099 0.000 0.906 134 Q HN 0.797 nan 8.270 nan 0.000 0.452 135 Q N -1.134 118.551 119.800 -0.192 0.000 2.776 135 Q HA 0.439 4.972 4.340 0.320 0.000 0.289 135 Q C -1.736 174.067 176.000 -0.329 0.000 0.912 135 Q CA -0.668 55.014 55.803 -0.201 0.000 0.789 135 Q CB 0.672 29.313 28.738 -0.162 0.000 1.498 135 Q HN 0.105 nan 8.270 nan 0.000 0.408 136 L N 1.307 122.333 121.223 -0.330 0.000 2.365 136 L HA 0.624 5.156 4.340 0.320 0.000 0.273 136 L C -0.799 175.797 176.870 -0.457 0.000 1.000 136 L CA -0.937 53.639 54.840 -0.441 0.000 0.819 136 L CB 2.034 43.799 42.059 -0.490 0.000 1.284 136 L HN 0.614 nan 8.230 nan 0.000 0.418 137 N N 3.425 121.804 118.700 -0.535 0.000 2.407 137 N HA 0.633 5.565 4.740 0.320 0.000 0.277 137 N C -1.390 173.792 175.510 -0.546 0.000 0.995 137 N CA -0.476 52.264 53.050 -0.515 0.000 0.903 137 N CB 2.661 40.855 38.487 -0.489 0.000 1.218 137 N HN 0.302 nan 8.380 nan 0.000 0.487 138 L N 2.940 123.771 121.223 -0.653 0.000 2.365 138 L HA 0.548 5.080 4.340 0.320 0.000 0.273 138 L C -1.144 175.467 176.870 -0.432 0.000 1.000 138 L CA -0.676 53.882 54.840 -0.471 0.000 0.819 138 L CB 1.178 42.979 42.059 -0.429 0.000 1.284 138 L HN 0.420 nan 8.230 nan 0.000 0.418 139 Y N -0.255 120.114 120.300 0.114 0.000 2.442 139 Y HA 0.400 5.142 4.550 0.321 0.000 0.344 139 Y C -0.300 175.723 175.900 0.204 0.000 0.976 139 Y CA -1.328 56.875 58.100 0.172 0.000 1.040 139 Y CB 1.478 39.992 38.460 0.089 0.000 1.228 139 Y HN 0.463 nan 8.280 nan 0.000 0.451 140 D N 2.073 122.726 120.400 0.421 0.000 2.493 140 D HA -0.083 4.750 4.640 0.320 0.000 0.240 140 D C 0.707 177.160 176.300 0.256 0.000 1.142 140 D CA 0.734 54.935 54.000 0.335 0.000 0.872 140 D CB 1.150 42.189 40.800 0.399 0.000 1.173 140 D HN 0.842 nan 8.370 nan 0.000 0.467 141 D N 1.422 121.930 120.400 0.180 0.000 2.133 141 D HA -0.110 4.722 4.640 0.320 0.000 0.195 141 D C 1.094 177.477 176.300 0.139 0.000 0.997 141 D CA 1.840 55.929 54.000 0.148 0.000 0.840 141 D CB 0.323 41.171 40.800 0.080 0.000 0.947 141 D HN 0.636 nan 8.370 nan 0.000 0.452 142 G N -1.655 107.216 108.800 0.118 0.000 2.384 142 G HA2 -0.136 4.017 3.960 0.320 0.000 0.113 142 G HA3 -0.136 4.017 3.960 0.320 0.000 0.113 142 G C 0.768 175.650 174.900 -0.029 0.000 1.224 142 G CA 0.371 45.500 45.100 0.048 0.000 1.126 142 G HN 0.337 nan 8.290 nan 0.000 0.461 143 S N 0.251 115.851 115.700 -0.166 0.000 2.419 143 S HA -0.114 4.548 4.470 0.320 0.000 0.233 143 S C 2.435 176.981 174.600 -0.089 0.000 1.016 143 S CA 2.030 60.105 58.200 -0.207 0.000 0.974 143 S CB -0.385 62.697 63.200 -0.198 0.000 0.786 143 S HN 0.790 nan 8.310 nan 0.000 0.492 144 M N 1.460 121.022 119.600 -0.063 0.000 2.073 144 M HA -0.235 4.438 4.480 0.320 0.000 0.258 144 M C 1.993 178.241 176.300 -0.087 0.000 1.070 144 M CA 2.269 57.530 55.300 -0.065 0.000 1.103 144 M CB -0.341 32.234 32.600 -0.041 0.000 1.321 144 M HN 0.254 nan 8.290 nan 0.000 0.405 145 E N -0.529 119.601 120.200 -0.117 0.000 2.118 145 E HA -0.209 4.333 4.350 0.320 0.000 0.195 145 E C 1.528 177.883 176.600 -0.408 0.000 0.992 145 E CA 2.057 58.311 56.400 -0.244 0.000 0.804 145 E CB -0.368 29.146 29.700 -0.311 0.000 0.741 145 E HN 0.695 nan 8.360 nan 0.000 0.458 146 Y N -0.881 119.282 120.300 -0.228 0.000 2.243 146 Y HA -0.091 4.649 4.550 0.317 0.000 0.293 146 Y C 2.276 178.034 175.900 -0.237 0.000 1.124 146 Y CA 0.492 58.339 58.100 -0.422 0.000 1.159 146 Y CB -0.507 37.651 38.460 -0.502 0.000 1.008 146 Y HN -0.118 nan 8.280 nan 0.000 0.527 147 V N 0.435 120.339 119.914 -0.016 0.000 2.332 147 V HA -0.301 4.011 4.120 0.320 0.000 0.248 147 V C 1.715 177.813 176.094 0.007 0.000 1.055 147 V CA 2.198 64.496 62.300 -0.004 0.000 1.038 147 V CB -0.516 31.256 31.823 -0.084 0.000 0.651 147 V HN 0.391 nan 8.190 nan 0.000 0.450 148 D N -0.092 120.292 120.400 -0.028 0.000 2.117 148 D HA -0.119 4.714 4.640 0.320 0.000 0.197 148 D C 2.123 178.435 176.300 0.020 0.000 0.987 148 D CA 1.170 55.165 54.000 -0.009 0.000 0.829 148 D CB -0.274 40.510 40.800 -0.027 0.000 0.961 148 D HN 0.336 nan 8.370 nan 0.000 0.460 149 L N 0.482 121.703 121.223 -0.002 0.000 2.131 149 L HA -0.160 4.372 4.340 0.320 0.000 0.210 149 L C 2.337 179.366 176.870 0.266 0.000 1.092 149 L CA 0.882 55.770 54.840 0.081 0.000 0.759 149 L CB -0.195 41.840 42.059 -0.040 0.000 0.903 149 L HN -0.048 nan 8.230 nan 0.000 0.435 150 E N 0.774 121.124 120.200 0.249 0.000 2.153 150 E HA -0.220 4.322 4.350 0.320 0.000 0.194 150 E C 1.938 178.585 176.600 0.078 0.000 0.988 150 E CA 1.327 57.890 56.400 0.271 0.000 0.811 150 E CB 0.040 29.883 29.700 0.237 0.000 0.746 150 E HN 0.277 nan 8.360 nan 0.000 0.466 151 K N 0.123 120.555 120.400 0.053 0.000 2.439 151 K HA -0.051 4.461 4.320 0.320 0.000 0.197 151 K C 0.947 177.522 176.600 -0.041 0.000 1.041 151 K CA 0.814 57.099 56.287 -0.002 0.000 0.970 151 K CB 0.180 32.687 32.500 0.013 0.000 0.773 151 K HN 0.102 nan 8.250 nan 0.000 0.479 152 E N 0.770 120.961 120.200 -0.016 0.000 2.465 152 E HA -0.079 4.464 4.350 0.320 0.000 0.191 152 E C 1.123 177.580 176.600 -0.239 0.000 1.053 152 E CA 0.161 56.546 56.400 -0.025 0.000 0.869 152 E CB 0.349 30.116 29.700 0.111 0.000 0.977 152 E HN 0.366 nan 8.360 nan 0.000 0.483 153 E N 1.396 121.246 120.200 -0.584 0.000 2.147 153 E HA -0.214 4.328 4.350 0.320 0.000 0.199 153 E C 0.605 176.792 176.600 -0.689 0.000 1.005 153 E CA 1.180 56.823 56.400 -1.261 0.000 0.810 153 E CB 0.016 29.210 29.700 -0.843 0.000 0.736 153 E HN 0.253 nan 8.360 nan 0.000 0.460 154 N N -0.376 118.124 118.700 -0.332 0.000 2.270 154 N HA 0.054 4.986 4.740 0.320 0.000 0.198 154 N C -0.675 174.776 175.510 -0.098 0.000 1.117 154 N CA -0.086 52.856 53.050 -0.181 0.000 0.845 154 N CB 0.591 39.000 38.487 -0.129 0.000 0.980 154 N HN -0.040 nan 8.380 nan 0.000 0.486 155 K N 0.501 120.855 120.400 -0.076 0.000 2.095 155 K HA 0.120 4.633 4.320 0.320 0.000 0.252 155 K C -0.738 175.871 176.600 0.016 0.000 0.977 155 K CA -0.744 55.532 56.287 -0.019 0.000 0.900 155 K CB 0.997 33.494 32.500 -0.005 0.000 1.060 155 K HN -0.095 nan 8.250 nan 0.000 0.449 156 D N 2.951 123.357 120.400 0.010 0.000 2.416 156 D HA 0.015 4.847 4.640 0.320 0.000 0.240 156 D C 1.025 177.334 176.300 0.015 0.000 1.250 156 D CA -0.154 53.855 54.000 0.015 0.000 0.967 156 D CB 0.229 41.031 40.800 0.003 0.000 1.059 156 D HN 0.346 nan 8.370 nan 0.000 0.512 157 I N 2.157 122.746 120.570 0.033 0.000 2.286 157 I HA -0.221 4.141 4.170 0.320 0.000 0.248 157 I C 2.248 178.346 176.117 -0.032 0.000 1.115 157 I CA 0.673 61.981 61.300 0.014 0.000 1.392 157 I CB -1.225 36.793 38.000 0.030 0.000 1.065 157 I HN 0.345 nan 8.210 nan 0.000 0.418 158 S N 0.772 116.457 115.700 -0.025 0.000 2.359 158 S HA -0.169 4.493 4.470 0.320 0.000 0.224 158 S C 2.233 176.802 174.600 -0.052 0.000 1.035 158 S CA 1.641 59.816 58.200 -0.042 0.000 1.018 158 S CB -0.122 63.069 63.200 -0.016 0.000 0.876 158 S HN 0.500 nan 8.310 nan 0.000 0.448 159 A N 1.533 124.334 122.820 -0.031 0.000 1.898 159 A HA -0.056 4.456 4.320 0.320 0.000 0.216 159 A C 2.061 179.625 177.584 -0.035 0.000 1.181 159 A CA 1.480 53.501 52.037 -0.027 0.000 0.620 159 A CB -0.630 18.362 19.000 -0.014 0.000 0.819 159 A HN 0.557 nan 8.150 nan 0.000 0.442 160 E N 0.136 120.316 120.200 -0.034 0.000 2.085 160 E HA -0.189 4.353 4.350 0.320 0.000 0.194 160 E C 1.947 178.509 176.600 -0.064 0.000 0.994 160 E CA 1.218 57.598 56.400 -0.032 0.000 0.801 160 E CB -0.473 29.215 29.700 -0.019 0.000 0.743 160 E HN 0.745 nan 8.360 nan 0.000 0.453 161 I N 1.126 121.624 120.570 -0.120 0.000 2.179 161 I HA -0.281 4.081 4.170 0.320 0.000 0.242 161 I C 2.388 178.400 176.117 -0.176 0.000 1.088 161 I CA 1.265 62.431 61.300 -0.224 0.000 1.357 161 I CB -0.185 37.565 38.000 -0.416 0.000 1.051 161 I HN 0.031 nan 8.210 nan 0.000 0.409 162 K N 0.105 120.434 120.400 -0.119 0.000 2.057 162 K HA -0.261 4.251 4.320 0.320 0.000 0.207 162 K C 2.150 178.735 176.600 -0.026 0.000 1.049 162 K CA 1.449 57.699 56.287 -0.062 0.000 0.931 162 K CB -0.224 32.254 32.500 -0.036 0.000 0.714 162 K HN 0.179 nan 8.250 nan 0.000 0.440 163 Q N 1.067 120.856 119.800 -0.019 0.000 2.119 163 Q HA -0.070 4.462 4.340 0.320 0.000 0.201 163 Q C 1.867 177.893 176.000 0.043 0.000 0.972 163 Q CA 1.745 57.552 55.803 0.007 0.000 0.847 163 Q CB -0.208 28.534 28.738 0.007 0.000 0.903 163 Q HN 0.293 nan 8.270 nan 0.000 0.433 164 A N 0.346 123.189 122.820 0.037 0.000 1.930 164 A HA -0.195 4.318 4.320 0.320 0.000 0.217 164 A C 1.935 179.579 177.584 0.100 0.000 1.175 164 A CA 1.554 53.646 52.037 0.092 0.000 0.627 164 A CB -0.552 18.436 19.000 -0.020 0.000 0.815 164 A HN 0.542 nan 8.150 nan 0.000 0.443 165 E N -0.368 119.849 120.200 0.028 0.000 2.077 165 E HA -0.229 4.314 4.350 0.320 0.000 0.193 165 E C 2.110 178.750 176.600 0.066 0.000 0.989 165 E CA 1.395 57.820 56.400 0.041 0.000 0.800 165 E CB -0.162 29.555 29.700 0.029 0.000 0.746 165 E HN 0.668 nan 8.360 nan 0.000 0.452 166 K N 1.031 121.464 120.400 0.055 0.000 2.032 166 K HA -0.233 4.279 4.320 0.320 0.000 0.209 166 K C 2.056 178.698 176.600 0.069 0.000 1.048 166 K CA 1.569 57.887 56.287 0.052 0.000 0.927 166 K CB 0.023 32.539 32.500 0.027 0.000 0.712 166 K HN 0.110 nan 8.250 nan 0.000 0.441 167 Q N 0.283 120.128 119.800 0.075 0.000 2.230 167 Q HA -0.112 4.420 4.340 0.320 0.000 0.202 167 Q C 2.099 178.135 176.000 0.059 0.000 0.963 167 Q CA 0.752 56.553 55.803 -0.003 0.000 0.866 167 Q CB -0.002 28.678 28.738 -0.097 0.000 0.931 167 Q HN 0.246 nan 8.270 nan 0.000 0.452 168 L N 0.245 121.637 121.223 0.280 0.000 2.046 168 L HA -0.155 4.377 4.340 0.320 0.000 0.208 168 L C 2.320 179.316 176.870 0.210 0.000 1.077 168 L CA 1.864 56.898 54.840 0.322 0.000 0.747 168 L CB -0.824 41.334 42.059 0.166 0.000 0.896 168 L HN 0.049 nan 8.230 nan 0.000 0.432 169 S N -1.419 114.361 115.700 0.133 0.000 2.374 169 S HA -0.347 4.316 4.470 0.320 0.000 0.227 169 S C 2.188 176.863 174.600 0.125 0.000 1.037 169 S CA 1.726 59.982 58.200 0.094 0.000 1.024 169 S CB -0.555 62.686 63.200 0.068 0.000 0.861 169 S HN 0.805 nan 8.310 nan 0.000 0.456 170 H N -0.873 118.232 119.070 0.058 0.000 2.353 170 H HA -0.102 4.646 4.556 0.320 0.000 0.300 170 H C 1.923 177.335 175.328 0.140 0.000 1.090 170 H CA 2.185 58.267 56.048 0.056 0.000 1.327 170 H CB -0.513 29.242 29.762 -0.011 0.000 1.383 170 H HN 0.552 nan 8.280 nan 0.000 0.508 171 Y N 0.899 121.241 120.300 0.071 0.000 2.145 171 Y HA -0.199 4.543 4.550 0.320 0.000 0.286 171 Y C 2.107 178.098 175.900 0.152 0.000 1.145 171 Y CA 1.754 59.911 58.100 0.094 0.000 1.148 171 Y CB -0.757 37.783 38.460 0.133 0.000 0.981 171 Y HN 0.257 nan 8.280 nan 0.000 0.507 172 L N -0.762 120.511 121.223 0.083 0.000 2.141 172 L HA -0.218 4.315 4.340 0.320 0.000 0.209 172 L C 2.403 179.317 176.870 0.074 0.000 1.094 172 L CA 1.066 55.891 54.840 -0.026 0.000 0.763 172 L CB -0.517 41.528 42.059 -0.024 0.000 0.908 172 L HN 0.226 nan 8.230 nan 0.000 0.437 173 L N -1.028 120.249 121.223 0.091 0.000 2.249 173 L HA -0.051 4.481 4.340 0.320 0.000 0.207 173 L C 2.432 179.382 176.870 0.134 0.000 1.090 173 L CA 1.429 56.335 54.840 0.110 0.000 0.802 173 L CB -0.302 41.762 42.059 0.009 0.000 0.947 173 L HN 0.402 nan 8.230 nan 0.000 0.453 174 T N -5.684 108.879 114.554 0.014 0.000 2.955 174 T HA 0.265 4.807 4.350 0.320 0.000 0.251 174 T C 1.454 176.128 174.700 -0.044 0.000 1.002 174 T CA 0.568 62.592 62.100 -0.126 0.000 0.970 174 T CB 0.985 69.635 68.868 -0.363 0.000 1.091 174 T HN 0.304 nan 8.240 nan 0.000 0.495 175 G N 1.860 110.799 108.800 0.232 0.000 2.176 175 G HA2 -0.189 3.964 3.960 0.320 0.000 0.253 175 G HA3 -0.189 3.964 3.960 0.320 0.000 0.253 175 G C -0.099 175.029 174.900 0.380 0.000 0.979 175 G CA 0.086 45.405 45.100 0.365 0.000 0.641 175 G HN 0.639 nan 8.290 nan 0.000 0.530 176 K N 0.327 120.890 120.400 0.272 0.000 2.138 176 K HA 0.679 5.191 4.320 0.320 0.000 0.263 176 K C 0.186 176.818 176.600 0.054 0.000 0.965 176 K CA -0.761 55.623 56.287 0.161 0.000 0.868 176 K CB 1.801 34.376 32.500 0.126 0.000 1.083 176 K HN 0.280 nan 8.250 nan 0.000 0.443 177 I N 2.576 123.071 120.570 -0.124 0.000 2.321 177 I HA 0.243 4.606 4.170 0.320 0.000 0.291 177 I C 0.246 176.204 176.117 -0.264 0.000 0.998 177 I CA -0.439 60.649 61.300 -0.353 0.000 1.227 177 I CB 0.799 38.609 38.000 -0.318 0.000 1.368 177 I HN 0.128 nan 8.210 nan 0.000 0.466 178 K N 7.558 127.676 120.400 -0.470 0.000 2.707 178 K HA 0.369 4.881 4.320 0.320 0.000 0.283 178 K C -2.058 174.239 176.600 -0.504 0.000 1.105 178 K CA -0.402 55.686 56.287 -0.331 0.000 1.018 178 K CB 1.072 33.437 32.500 -0.226 0.000 1.315 178 K HN 0.316 nan 8.250 nan 0.000 0.495 179 F N 2.413 122.329 119.950 -0.056 0.000 2.493 179 F HA 0.276 4.995 4.527 0.320 0.000 0.329 179 F C 1.335 177.112 175.800 -0.038 0.000 1.126 179 F CA -0.770 57.200 58.000 -0.050 0.000 0.937 179 F CB 1.714 40.681 39.000 -0.055 0.000 1.146 179 F HN 0.374 nan 8.300 nan 0.000 0.442 180 D N 0.526 121.009 120.400 0.137 0.000 2.178 180 D HA -0.146 4.686 4.640 0.320 0.000 0.201 180 D C 0.516 176.862 176.300 0.077 0.000 0.980 180 D CA 1.486 55.530 54.000 0.073 0.000 0.842 180 D CB 0.141 40.965 40.800 0.040 0.000 0.948 180 D HN 0.232 nan 8.370 nan 0.000 0.472 181 N N -0.455 118.305 118.700 0.100 0.000 2.716 181 N HA 0.140 5.073 4.740 0.320 0.000 0.253 181 N C -2.261 173.257 175.510 0.013 0.000 1.170 181 N CA -1.641 51.438 53.050 0.049 0.000 0.807 181 N CB 1.744 40.247 38.487 0.028 0.000 1.183 181 N HN -0.251 nan 8.380 nan 0.000 0.524 182 P HA -0.063 nan 4.420 nan 0.000 0.218 182 P C 1.095 178.334 177.300 -0.102 0.000 1.148 182 P CA 1.277 64.343 63.100 -0.058 0.000 0.822 182 P CB 0.478 32.184 31.700 0.009 0.000 0.784 183 T N -0.160 114.375 114.554 -0.031 0.000 2.643 183 T HA -0.099 4.444 4.350 0.320 0.000 0.264 183 T C 1.695 176.442 174.700 0.078 0.000 1.045 183 T CA 1.036 63.146 62.100 0.016 0.000 1.155 183 T CB -0.703 68.190 68.868 0.041 0.000 0.863 183 T HN -0.034 nan 8.240 nan 0.000 0.420 184 I N 1.825 122.427 120.570 0.053 0.000 2.394 184 I HA -0.062 4.300 4.170 0.320 0.000 0.251 184 I C 2.874 178.996 176.117 0.009 0.000 1.136 184 I CA 0.671 62.025 61.300 0.090 0.000 1.425 184 I CB -1.667 36.341 38.000 0.012 0.000 1.079 184 I HN 0.177 nan 8.210 nan 0.000 0.425 185 A N 1.033 123.732 122.820 -0.201 0.000 1.978 185 A HA -0.225 4.287 4.320 0.320 0.000 0.220 185 A C 2.363 179.653 177.584 -0.490 0.000 1.170 185 A CA 1.351 53.082 52.037 -0.510 0.000 0.636 185 A CB -0.653 17.652 19.000 -1.158 0.000 0.810 185 A HN 0.368 nan 8.150 nan 0.000 0.448 186 R N -2.123 118.186 120.500 -0.318 0.000 2.249 186 R HA -0.131 4.402 4.340 0.320 0.000 0.230 186 R C 0.448 176.575 176.300 -0.288 0.000 1.121 186 R CA 1.373 57.288 56.100 -0.307 0.000 0.997 186 R CB -0.287 29.725 30.300 -0.480 0.000 0.867 186 R HN 0.730 nan 8.270 nan 0.000 0.465 187 Y N -1.381 118.943 120.300 0.039 0.000 2.584 187 Y HA 0.135 4.877 4.550 0.320 0.000 0.254 187 Y C 1.120 177.131 175.900 0.185 0.000 1.177 187 Y CA -0.497 57.671 58.100 0.113 0.000 1.216 187 Y CB 1.043 39.491 38.460 -0.020 0.000 1.172 187 Y HN -0.121 nan 8.280 nan 0.000 0.529 188 V N -5.471 114.504 119.914 0.102 0.000 3.214 188 V HA 0.139 4.451 4.120 0.320 0.000 0.330 188 V C 0.831 177.013 176.094 0.146 0.000 1.403 188 V CA -0.630 61.770 62.300 0.168 0.000 1.143 188 V CB -0.900 30.923 31.823 -0.000 0.000 1.098 188 V HN 0.354 nan 8.190 nan 0.000 0.463 189 W N 1.967 123.453 121.300 0.310 0.000 2.364 189 W HA -0.146 4.705 4.660 0.318 0.000 0.281 189 W C 2.661 179.291 176.519 0.185 0.000 1.219 189 W CA 1.645 59.137 57.345 0.246 0.000 1.220 189 W CB -0.185 29.406 29.460 0.218 0.000 1.127 189 W HN 0.506 nan 8.180 nan 0.000 0.556 190 Q N 0.693 120.721 119.800 0.380 0.000 2.291 190 Q HA -0.187 4.346 4.340 0.320 0.000 0.206 190 Q C 1.838 177.901 176.000 0.105 0.000 0.976 190 Q CA 1.797 57.720 55.803 0.199 0.000 0.875 190 Q CB -0.875 27.923 28.738 0.101 0.000 0.927 190 Q HN 0.286 nan 8.270 nan 0.000 0.450 191 S N -0.739 115.037 115.700 0.127 0.000 2.547 191 S HA 0.184 4.846 4.470 0.320 0.000 0.235 191 S C 1.510 176.078 174.600 -0.053 0.000 0.980 191 S CA 0.473 58.710 58.200 0.061 0.000 0.941 191 S CB 0.367 63.630 63.200 0.105 0.000 0.763 191 S HN 0.532 nan 8.310 nan 0.000 0.532 192 A N -0.451 122.281 122.820 -0.147 0.000 2.027 192 A HA 0.667 5.179 4.320 0.320 0.000 0.196 192 A C 0.018 177.190 177.584 -0.687 0.000 1.573 192 A CA -0.154 51.579 52.037 -0.507 0.000 1.097 192 A CB 0.521 19.044 19.000 -0.794 0.000 1.196 192 A HN 0.402 nan 8.150 nan 0.000 0.462 193 F N -0.424 119.580 119.950 0.090 0.000 2.599 193 F HA 0.587 5.306 4.527 0.320 0.000 0.311 193 F C -2.802 173.001 175.800 0.005 0.000 1.076 193 F CA -3.082 54.935 58.000 0.029 0.000 0.937 193 F CB 0.947 39.951 39.000 0.006 0.000 1.282 193 F HN -0.222 nan 8.300 nan 0.000 0.460 194 P HA 0.279 nan 4.420 nan 0.000 0.267 194 P C -1.046 176.258 177.300 0.007 0.000 1.209 194 P CA -0.126 63.006 63.100 0.054 0.000 0.763 194 P CB 0.637 32.344 31.700 0.012 0.000 0.816 195 V N 0.271 120.167 119.914 -0.030 0.000 3.078 195 V HA 0.820 5.132 4.120 0.320 0.000 0.311 195 V C -0.867 175.114 176.094 -0.188 0.000 1.138 195 V CA -1.287 60.930 62.300 -0.139 0.000 1.007 195 V CB 2.523 34.279 31.823 -0.112 0.000 1.045 195 V HN 0.344 nan 8.190 nan 0.000 0.432 196 K N 1.768 121.965 120.400 -0.337 0.000 2.535 196 K HA 0.622 5.134 4.320 0.320 0.000 0.250 196 K C -2.100 174.157 176.600 -0.571 0.000 0.948 196 K CA -0.429 55.642 56.287 -0.360 0.000 0.796 196 K CB 1.776 34.088 32.500 -0.313 0.000 1.216 196 K HN 0.772 nan 8.250 nan 0.000 0.432 197 Y N 2.248 122.260 120.300 -0.481 0.000 2.361 197 Y HA 0.344 5.085 4.550 0.319 0.000 0.332 197 Y C -0.283 175.089 175.900 -0.880 0.000 1.101 197 Y CA -0.353 57.386 58.100 -0.602 0.000 1.137 197 Y CB 1.463 39.508 38.460 -0.693 0.000 1.207 197 Y HN 0.563 nan 8.280 nan 0.000 0.463 198 H N 2.848 121.679 119.070 -0.398 0.000 2.762 198 H HA 0.354 5.103 4.556 0.321 0.000 0.310 198 H C -1.351 173.999 175.328 0.037 0.000 1.004 198 H CA -0.743 55.174 56.048 -0.218 0.000 1.267 198 H CB 0.283 29.967 29.762 -0.130 0.000 1.437 198 H HN 0.373 nan 8.280 nan 0.000 0.498 199 F N 2.093 122.207 119.950 0.273 0.000 2.399 199 F HA 0.113 4.831 4.527 0.319 0.000 0.334 199 F C 1.248 177.254 175.800 0.344 0.000 1.097 199 F CA -1.250 56.955 58.000 0.341 0.000 1.076 199 F CB 1.072 40.276 39.000 0.341 0.000 1.162 199 F HN 0.430 nan 8.300 nan 0.000 0.495 200 L N 1.591 123.183 121.223 0.616 0.000 2.083 200 L HA -0.013 4.519 4.340 0.320 0.000 0.209 200 L C 0.786 177.888 176.870 0.386 0.000 1.083 200 L CA 1.672 56.774 54.840 0.436 0.000 0.752 200 L CB -0.297 41.936 42.059 0.290 0.000 0.899 200 L HN 0.470 nan 8.230 nan 0.000 0.433 201 S N -2.140 113.803 115.700 0.406 0.000 2.789 201 S HA 0.318 4.980 4.470 0.320 0.000 0.286 201 S C 0.880 175.809 174.600 0.549 0.000 1.153 201 S CA -0.024 58.378 58.200 0.337 0.000 1.084 201 S CB 0.789 64.018 63.200 0.049 0.000 1.036 201 S HN 0.479 nan 8.310 nan 0.000 0.484 202 T N 1.209 116.072 114.554 0.515 0.000 3.023 202 T HA 0.006 4.548 4.350 0.320 0.000 0.266 202 T C 1.035 176.005 174.700 0.449 0.000 1.093 202 T CA 0.817 63.255 62.100 0.563 0.000 1.129 202 T CB -0.309 68.868 68.868 0.514 0.000 0.899 202 T HN 0.474 nan 8.240 nan 0.000 0.491 203 D N 0.516 121.115 120.400 0.332 0.000 2.144 203 D HA -0.070 4.763 4.640 0.320 0.000 0.199 203 D C 1.506 177.922 176.300 0.193 0.000 0.984 203 D CA 0.851 54.987 54.000 0.227 0.000 0.834 203 D CB -0.468 40.436 40.800 0.173 0.000 0.955 203 D HN 0.501 nan 8.370 nan 0.000 0.465 204 Y N 0.094 120.452 120.300 0.096 0.000 2.181 204 Y HA -0.226 4.518 4.550 0.324 0.000 0.288 204 Y C 1.853 177.640 175.900 -0.188 0.000 1.146 204 Y CA 1.461 59.527 58.100 -0.056 0.000 1.164 204 Y CB -0.461 37.956 38.460 -0.072 0.000 0.982 204 Y HN -0.099 nan 8.280 nan 0.000 0.515 205 F N 0.325 120.285 119.950 0.016 0.000 2.451 205 F HA -0.136 4.583 4.527 0.319 0.000 0.299 205 F C 2.153 177.869 175.800 -0.141 0.000 1.101 205 F CA 1.120 59.027 58.000 -0.155 0.000 1.436 205 F CB -0.112 38.764 39.000 -0.206 0.000 1.074 205 F HN 0.120 nan 8.300 nan 0.000 0.553 206 E N 0.350 120.599 120.200 0.081 0.000 2.075 206 E HA -0.062 4.480 4.350 0.320 0.000 0.190 206 E C 1.940 178.500 176.600 -0.066 0.000 0.969 206 E CA 0.739 57.158 56.400 0.032 0.000 0.815 206 E CB -0.277 29.472 29.700 0.082 0.000 0.776 206 E HN 0.395 nan 8.360 nan 0.000 0.457 207 K N 0.826 121.157 120.400 -0.115 0.000 2.228 207 K HA 0.120 4.632 4.320 0.320 0.000 0.202 207 K C 0.856 177.318 176.600 -0.230 0.000 1.051 207 K CA 0.445 56.651 56.287 -0.135 0.000 0.960 207 K CB 0.284 32.729 32.500 -0.092 0.000 0.743 207 K HN -0.075 nan 8.250 nan 0.000 0.458 208 A N 2.082 124.632 122.820 -0.450 0.000 2.671 208 A HA 0.060 4.572 4.320 0.320 0.000 0.306 208 A C 0.536 177.856 177.584 -0.440 0.000 1.473 208 A CA -0.161 51.550 52.037 -0.543 0.000 1.155 208 A CB -0.068 18.275 19.000 -1.095 0.000 1.123 208 A HN 0.215 nan 8.150 nan 0.000 0.545 209 E N 1.579 121.677 120.200 -0.170 0.000 2.118 209 E HA -0.243 4.299 4.350 0.320 0.000 0.195 209 E C 1.236 177.788 176.600 -0.080 0.000 0.992 209 E CA 1.767 58.112 56.400 -0.091 0.000 0.804 209 E CB -0.293 29.403 29.700 -0.006 0.000 0.741 209 E HN 1.037 nan 8.360 nan 0.000 0.458 210 F N -0.104 119.790 119.950 -0.093 0.000 2.373 210 F HA -0.071 4.648 4.527 0.319 0.000 0.300 210 F C 1.642 177.393 175.800 -0.081 0.000 1.080 210 F CA 0.718 58.672 58.000 -0.077 0.000 1.417 210 F CB -0.276 38.681 39.000 -0.072 0.000 1.070 210 F HN -0.117 nan 8.300 nan 0.000 0.546 211 L N 0.694 121.478 121.223 -0.731 0.000 2.611 211 L HA 0.044 4.577 4.340 0.320 0.000 0.229 211 L C 2.465 179.194 176.870 -0.235 0.000 1.137 211 L CA 0.045 54.553 54.840 -0.553 0.000 0.901 211 L CB -0.529 41.062 42.059 -0.780 0.000 1.098 211 L HN 0.284 nan 8.230 nan 0.000 0.456 212 Q N 1.573 121.281 119.800 -0.154 0.000 2.112 212 Q HA -0.204 4.328 4.340 0.320 0.000 0.206 212 Q C -0.615 175.376 176.000 -0.016 0.000 0.987 212 Q CA 2.020 57.788 55.803 -0.058 0.000 0.858 212 Q CB -0.925 27.795 28.738 -0.031 0.000 0.905 212 Q HN 0.331 nan 8.270 nan 0.000 0.420 213 P HA -0.130 nan 4.420 nan 0.000 0.219 213 P C 1.415 178.732 177.300 0.028 0.000 1.146 213 P CA 0.806 63.911 63.100 0.009 0.000 0.808 213 P CB -0.164 31.532 31.700 -0.007 0.000 0.779 214 L N 0.134 121.350 121.223 -0.012 0.000 2.044 214 L HA -0.035 4.497 4.340 0.320 0.000 0.205 214 L C 2.275 179.178 176.870 0.055 0.000 1.075 214 L CA 1.896 56.740 54.840 0.006 0.000 0.747 214 L CB -1.114 40.891 42.059 -0.090 0.000 0.903 214 L HN -0.225 nan 8.230 nan 0.000 0.435 215 K N -0.358 120.064 120.400 0.036 0.000 2.044 215 K HA -0.292 4.220 4.320 0.320 0.000 0.210 215 K C 2.142 178.817 176.600 0.125 0.000 1.049 215 K CA 2.092 58.418 56.287 0.065 0.000 0.927 215 K CB -0.249 32.307 32.500 0.092 0.000 0.713 215 K HN 0.541 nan 8.250 nan 0.000 0.443 216 E N -0.553 119.711 120.200 0.106 0.000 2.051 216 E HA -0.258 4.284 4.350 0.320 0.000 0.192 216 E C 2.018 178.694 176.600 0.128 0.000 0.991 216 E CA 1.365 57.827 56.400 0.104 0.000 0.799 216 E CB -0.316 29.433 29.700 0.082 0.000 0.748 216 E HN 0.449 nan 8.360 nan 0.000 0.449 217 Y N 1.248 121.562 120.300 0.023 0.000 2.128 217 Y HA -0.215 4.527 4.550 0.320 0.000 0.284 217 Y C 1.975 177.902 175.900 0.046 0.000 1.154 217 Y CA 1.859 59.975 58.100 0.026 0.000 1.149 217 Y CB -0.306 38.160 38.460 0.011 0.000 0.976 217 Y HN 0.045 nan 8.280 nan 0.000 0.505 218 L N -0.191 121.055 121.223 0.038 0.000 2.265 218 L HA -0.107 4.426 4.340 0.320 0.000 0.215 218 L C 2.188 179.083 176.870 0.042 0.000 1.117 218 L CA 0.660 55.497 54.840 -0.004 0.000 0.782 218 L CB -1.130 40.966 42.059 0.061 0.000 0.914 218 L HN 0.527 nan 8.230 nan 0.000 0.441 219 A N 0.644 123.500 122.820 0.059 0.000 5.251 219 A HA -0.419 4.093 4.320 0.320 0.000 0.334 219 A C 1.313 178.864 177.584 -0.055 0.000 1.764 219 A CA 2.027 54.066 52.037 0.003 0.000 0.708 219 A CB -1.190 17.781 19.000 -0.049 0.000 1.420 219 A HN 0.398 nan 8.150 nan 0.000 0.394 220 E N 0.829 120.975 120.200 -0.090 0.000 2.419 220 E HA 0.213 4.755 4.350 0.320 0.000 0.190 220 E C 0.563 177.079 176.600 -0.140 0.000 1.040 220 E CA 0.278 56.590 56.400 -0.148 0.000 0.900 220 E CB -0.003 29.629 29.700 -0.114 0.000 1.054 220 E HN 0.482 nan 8.360 nan 0.000 0.462 221 N N 0.263 118.927 118.700 -0.060 0.000 2.314 221 N HA 0.024 4.956 4.740 0.320 0.000 0.200 221 N C -0.769 174.768 175.510 0.046 0.000 1.135 221 N CA 0.185 53.240 53.050 0.007 0.000 0.835 221 N CB 0.315 38.864 38.487 0.104 0.000 0.989 221 N HN 0.266 nan 8.380 nan 0.000 0.478 222 Y N -0.231 119.962 120.300 -0.178 0.000 2.581 222 Y HA 0.554 5.296 4.550 0.321 0.000 0.345 222 Y C -0.867 174.854 175.900 -0.299 0.000 1.036 222 Y CA -1.279 56.616 58.100 -0.342 0.000 1.042 222 Y CB 0.952 39.115 38.460 -0.496 0.000 1.289 222 Y HN -0.057 nan 8.280 nan 0.000 0.471 223 Q N 1.557 121.219 119.800 -0.230 0.000 2.565 223 Q HA 0.445 4.977 4.340 0.320 0.000 0.294 223 Q C -1.777 174.237 176.000 0.024 0.000 1.005 223 Q CA -1.358 54.361 55.803 -0.140 0.000 0.771 223 Q CB 2.645 31.268 28.738 -0.192 0.000 1.486 223 Q HN 0.781 nan 8.270 nan 0.000 0.422 224 K N 1.031 121.494 120.400 0.105 0.000 2.202 224 K HA 0.283 4.795 4.320 0.320 0.000 0.264 224 K C -0.273 176.363 176.600 0.060 0.000 1.010 224 K CA -0.377 56.010 56.287 0.166 0.000 0.940 224 K CB 0.715 33.325 32.500 0.184 0.000 0.983 224 K HN 0.669 nan 8.250 nan 0.000 0.475 225 M N 2.887 122.499 119.600 0.020 0.000 2.290 225 M HA -0.096 4.577 4.480 0.320 0.000 0.356 225 M C -0.110 175.890 176.300 -0.500 0.000 1.448 225 M CA 0.517 55.656 55.300 -0.269 0.000 0.993 225 M CB 0.131 32.432 32.600 -0.498 0.000 1.934 225 M HN 0.442 nan 8.290 nan 0.000 0.461 226 D N 3.202 123.363 120.400 -0.398 0.000 2.456 226 D HA 0.146 4.978 4.640 0.320 0.000 0.219 226 D C -0.241 175.921 176.300 -0.230 0.000 1.126 226 D CA -0.063 53.796 54.000 -0.234 0.000 0.890 226 D CB 0.307 41.058 40.800 -0.080 0.000 1.025 226 D HN 0.499 nan 8.370 nan 0.000 0.511 227 W N 1.773 123.114 121.300 0.068 0.000 3.180 227 W HA 0.029 4.880 4.660 0.318 0.000 0.254 227 W C 1.966 178.501 176.519 0.027 0.000 1.318 227 W CA 0.225 57.594 57.345 0.041 0.000 1.608 227 W CB 0.322 29.811 29.460 0.048 0.000 1.124 227 W HN 0.411 nan 8.180 nan 0.000 0.694 228 T N -3.852 110.810 114.554 0.181 0.000 3.086 228 T HA 0.310 4.853 4.350 0.320 0.000 0.250 228 T C 1.818 176.561 174.700 0.071 0.000 1.074 228 T CA 0.503 62.677 62.100 0.123 0.000 0.988 228 T CB 0.041 68.961 68.868 0.087 0.000 0.988 228 T HN 0.017 nan 8.240 nan 0.000 0.530 229 A N 1.165 124.010 122.820 0.042 0.000 1.908 229 A HA -0.075 4.437 4.320 0.320 0.000 0.218 229 A C 1.994 179.552 177.584 -0.044 0.000 1.181 229 A CA 1.624 53.649 52.037 -0.021 0.000 0.627 229 A CB -1.317 17.648 19.000 -0.059 0.000 0.818 229 A HN 0.643 nan 8.150 nan 0.000 0.445 230 Y N 0.259 120.468 120.300 -0.152 0.000 2.151 230 Y HA -0.290 4.453 4.550 0.322 0.000 0.284 230 Y C 2.428 178.266 175.900 -0.103 0.000 1.166 230 Y CA 2.472 60.456 58.100 -0.193 0.000 1.163 230 Y CB -0.348 37.996 38.460 -0.193 0.000 0.974 230 Y HN 0.356 nan 8.280 nan 0.000 0.511 231 Q N -0.262 119.541 119.800 0.006 0.000 2.291 231 Q HA -0.162 4.370 4.340 0.320 0.000 0.206 231 Q C 1.853 177.786 176.000 -0.112 0.000 0.976 231 Q CA 1.381 57.154 55.803 -0.050 0.000 0.875 231 Q CB -0.045 28.721 28.738 0.046 0.000 0.927 231 Q HN 0.491 nan 8.270 nan 0.000 0.450 232 Q N -0.731 119.004 119.800 -0.108 0.000 2.424 232 Q HA 0.134 4.666 4.340 0.320 0.000 0.204 232 Q C 0.150 176.070 176.000 -0.132 0.000 0.933 232 Q CA 0.174 55.918 55.803 -0.098 0.000 0.929 232 Q CB 0.304 29.002 28.738 -0.066 0.000 1.037 232 Q HN 0.366 nan 8.270 nan 0.000 0.511 233 L N 1.551 122.655 121.223 -0.199 0.000 2.472 233 L HA 0.081 4.614 4.340 0.320 0.000 0.260 233 L C 1.019 177.779 176.870 -0.183 0.000 1.209 233 L CA -0.239 54.480 54.840 -0.202 0.000 0.817 233 L CB 0.157 42.058 42.059 -0.263 0.000 1.106 233 L HN 0.047 nan 8.230 nan 0.000 0.479 234 T N -1.926 112.542 114.554 -0.143 0.000 2.813 234 T HA 0.148 4.690 4.350 0.320 0.000 0.297 234 T C -1.869 172.761 174.700 -0.115 0.000 1.036 234 T CA -1.479 60.553 62.100 -0.113 0.000 1.044 234 T CB 0.848 69.662 68.868 -0.090 0.000 0.993 234 T HN 0.368 nan 8.240 nan 0.000 0.535 235 P HA -0.143 nan 4.420 nan 0.000 0.216 235 P C 1.483 178.768 177.300 -0.026 0.000 1.154 235 P CA 1.288 64.355 63.100 -0.055 0.000 0.865 235 P CB 0.071 31.753 31.700 -0.030 0.000 0.789 236 E N -0.357 119.828 120.200 -0.025 0.000 2.077 236 E HA -0.242 4.300 4.350 0.320 0.000 0.193 236 E C 2.057 178.671 176.600 0.023 0.000 0.989 236 E CA 1.155 57.556 56.400 0.001 0.000 0.800 236 E CB -0.271 29.414 29.700 -0.025 0.000 0.746 236 E HN 0.283 nan 8.360 nan 0.000 0.452 237 Q N -0.138 119.639 119.800 -0.037 0.000 2.119 237 Q HA -0.176 4.356 4.340 0.320 0.000 0.201 237 Q C 2.285 178.330 176.000 0.075 0.000 0.972 237 Q CA 1.266 57.053 55.803 -0.027 0.000 0.847 237 Q CB 0.006 28.673 28.738 -0.119 0.000 0.903 237 Q HN 0.396 nan 8.270 nan 0.000 0.433 238 Q N 0.104 119.888 119.800 -0.027 0.000 2.084 238 Q HA -0.156 4.376 4.340 0.320 0.000 0.202 238 Q C 2.146 178.284 176.000 0.231 0.000 0.978 238 Q CA 1.334 57.118 55.803 -0.032 0.000 0.844 238 Q CB -0.188 28.381 28.738 -0.281 0.000 0.898 238 Q HN 0.376 nan 8.270 nan 0.000 0.426 239 A N 0.517 123.443 122.820 0.176 0.000 1.902 239 A HA -0.196 4.317 4.320 0.320 0.000 0.217 239 A C 1.860 179.572 177.584 0.213 0.000 1.181 239 A CA 1.061 53.211 52.037 0.188 0.000 0.623 239 A CB -0.832 18.249 19.000 0.135 0.000 0.818 239 A HN 0.430 nan 8.150 nan 0.000 0.443 240 F N -0.900 119.095 119.950 0.075 0.000 2.091 240 F HA -0.261 4.459 4.527 0.322 0.000 0.299 240 F C 2.186 178.037 175.800 0.086 0.000 1.103 240 F CA 2.300 60.334 58.000 0.055 0.000 1.228 240 F CB -0.505 38.500 39.000 0.008 0.000 0.984 240 F HN 0.390 nan 8.300 nan 0.000 0.477 241 Y N 0.604 121.031 120.300 0.213 0.000 2.181 241 Y HA -0.209 4.534 4.550 0.322 0.000 0.288 241 Y C 2.071 178.012 175.900 0.068 0.000 1.146 241 Y CA 1.880 60.058 58.100 0.130 0.000 1.164 241 Y CB -0.536 38.051 38.460 0.211 0.000 0.982 241 Y HN 0.077 nan 8.280 nan 0.000 0.515 242 L N -1.030 120.284 121.223 0.152 0.000 2.131 242 L HA -0.234 4.298 4.340 0.320 0.000 0.210 242 L C 2.259 179.123 176.870 -0.010 0.000 1.092 242 L CA 1.730 56.612 54.840 0.071 0.000 0.759 242 L CB -0.937 41.262 42.059 0.234 0.000 0.903 242 L HN 0.210 nan 8.230 nan 0.000 0.435 243 T N 0.339 114.863 114.554 -0.051 0.000 2.777 243 T HA -0.124 4.418 4.350 0.320 0.000 0.266 243 T C 1.997 176.592 174.700 -0.175 0.000 1.040 243 T CA 1.088 63.123 62.100 -0.107 0.000 1.141 243 T CB -0.179 68.604 68.868 -0.143 0.000 0.868 243 T HN 0.205 nan 8.240 nan 0.000 0.444 244 L N 1.340 122.395 121.223 -0.281 0.000 2.083 244 L HA -0.051 4.481 4.340 0.320 0.000 0.209 244 L C 2.533 179.285 176.870 -0.196 0.000 1.083 244 L CA 1.019 55.687 54.840 -0.287 0.000 0.752 244 L CB -0.624 41.220 42.059 -0.358 0.000 0.899 244 L HN 0.269 nan 8.230 nan 0.000 0.433 245 V N -3.759 116.005 119.914 -0.249 0.000 3.649 245 V HA 0.432 4.744 4.120 0.320 0.000 0.275 245 V C 1.325 177.462 176.094 0.071 0.000 1.281 245 V CA 0.450 62.703 62.300 -0.078 0.000 1.143 245 V CB -0.208 31.445 31.823 -0.282 0.000 0.892 245 V HN 0.516 nan 8.190 nan 0.000 0.441 246 G N -0.114 108.701 108.800 0.025 0.000 2.141 246 G HA2 -0.306 3.847 3.960 0.320 0.000 0.242 246 G HA3 -0.306 3.847 3.960 0.320 0.000 0.242 246 G C -0.234 174.694 174.900 0.047 0.000 0.982 246 G CA 0.214 45.328 45.100 0.023 0.000 0.662 246 G HN 0.627 nan 8.290 nan 0.000 0.527 247 F N 3.179 123.082 119.950 -0.078 0.000 2.456 247 F HA 0.514 5.231 4.527 0.318 0.000 0.358 247 F C 0.754 176.525 175.800 -0.048 0.000 1.095 247 F CA -0.171 57.787 58.000 -0.069 0.000 1.216 247 F CB 0.529 39.481 39.000 -0.081 0.000 1.125 247 F HN 0.415 nan 8.300 nan 0.000 0.549 248 N N 2.997 121.441 118.700 -0.427 0.000 2.571 248 N HA 0.189 5.121 4.740 0.320 0.000 0.273 248 N C -0.394 174.910 175.510 -0.344 0.000 1.340 248 N CA -0.791 52.104 53.050 -0.258 0.000 0.789 248 N CB 1.255 39.641 38.487 -0.168 0.000 1.514 248 N HN 0.349 nan 8.380 nan 0.000 0.499 249 D N 0.494 120.796 120.400 -0.163 0.000 2.149 249 D HA -0.188 4.644 4.640 0.320 0.000 0.198 249 D C 1.432 177.646 176.300 -0.142 0.000 0.990 249 D CA 1.387 55.316 54.000 -0.118 0.000 0.839 249 D CB 0.033 40.806 40.800 -0.046 0.000 0.948 249 D HN 0.759 nan 8.370 nan 0.000 0.460 250 E N 0.375 120.487 120.200 -0.146 0.000 2.051 250 E HA -0.145 4.398 4.350 0.320 0.000 0.192 250 E C 2.021 178.537 176.600 -0.140 0.000 0.991 250 E CA 0.931 57.263 56.400 -0.114 0.000 0.799 250 E CB 0.152 29.797 29.700 -0.091 0.000 0.748 250 E HN 0.016 nan 8.360 nan 0.000 0.449 251 V N 1.538 121.302 119.914 -0.249 0.000 2.295 251 V HA -0.269 4.043 4.120 0.320 0.000 0.246 251 V C 2.550 178.491 176.094 -0.255 0.000 1.049 251 V CA 2.192 64.325 62.300 -0.278 0.000 1.024 251 V CB -0.664 30.885 31.823 -0.456 0.000 0.648 251 V HN 0.309 nan 8.190 nan 0.000 0.447 252 K N -0.054 120.123 120.400 -0.371 0.000 2.044 252 K HA -0.291 4.221 4.320 0.320 0.000 0.210 252 K C 2.260 178.848 176.600 -0.020 0.000 1.049 252 K CA 2.154 58.374 56.287 -0.112 0.000 0.927 252 K CB -0.194 32.287 32.500 -0.031 0.000 0.713 252 K HN 0.536 nan 8.250 nan 0.000 0.443 253 Q N -0.025 119.753 119.800 -0.035 0.000 2.119 253 Q HA -0.126 4.406 4.340 0.320 0.000 0.201 253 Q C 2.208 178.226 176.000 0.029 0.000 0.972 253 Q CA 1.709 57.513 55.803 0.002 0.000 0.847 253 Q CB -0.033 28.701 28.738 -0.007 0.000 0.903 253 Q HN 0.492 nan 8.270 nan 0.000 0.433 254 S N 0.376 116.097 115.700 0.034 0.000 2.419 254 S HA -0.099 4.563 4.470 0.320 0.000 0.233 254 S C 1.720 176.434 174.600 0.189 0.000 1.016 254 S CA 0.833 59.101 58.200 0.113 0.000 0.974 254 S CB -0.183 63.096 63.200 0.132 0.000 0.786 254 S HN 0.323 nan 8.310 nan 0.000 0.492 255 L N 0.402 121.675 121.223 0.084 0.000 2.592 255 L HA 0.319 4.851 4.340 0.320 0.000 0.227 255 L C 1.944 178.825 176.870 0.018 0.000 1.127 255 L CA 0.417 55.258 54.840 0.003 0.000 0.884 255 L CB -0.077 41.936 42.059 -0.075 0.000 1.065 255 L HN 0.323 nan 8.230 nan 0.000 0.457 256 E N -0.639 119.588 120.200 0.045 0.000 2.474 256 E HA 0.074 4.616 4.350 0.320 0.000 0.195 256 E C 0.325 176.956 176.600 0.052 0.000 1.039 256 E CA -0.276 56.148 56.400 0.040 0.000 0.881 256 E CB 0.743 30.465 29.700 0.037 0.000 0.970 256 E HN 0.083 nan 8.360 nan 0.000 0.486 257 V N 2.491 122.452 119.914 0.078 0.000 2.788 257 V HA -0.118 4.194 4.120 0.320 0.000 0.307 257 V C 0.677 176.816 176.094 0.075 0.000 1.069 257 V CA 0.656 63.008 62.300 0.086 0.000 1.173 257 V CB 0.881 32.784 31.823 0.132 0.000 0.925 257 V HN 0.242 nan 8.190 nan 0.000 0.492 258 Q N 5.466 125.302 119.800 0.060 0.000 2.681 258 Q HA 0.390 4.923 4.340 0.320 0.000 0.222 258 Q C -0.357 175.676 176.000 0.055 0.000 1.258 258 Q CA 0.229 56.062 55.803 0.050 0.000 1.014 258 Q CB 0.750 29.509 28.738 0.035 0.000 1.384 258 Q HN 0.787 nan 8.270 nan 0.000 0.570 259 Q N -0.095 119.748 119.800 0.071 0.000 2.594 259 Q HA 0.538 5.070 4.340 0.320 0.000 0.278 259 Q C -1.552 174.504 176.000 0.094 0.000 0.961 259 Q CA -0.479 55.369 55.803 0.074 0.000 0.844 259 Q CB 1.660 30.452 28.738 0.089 0.000 1.475 259 Q HN 0.550 nan 8.270 nan 0.000 0.389 260 A N 2.771 125.628 122.820 0.061 0.000 2.511 260 A HA 0.344 4.856 4.320 0.320 0.000 0.242 260 A C -0.762 176.970 177.584 0.247 0.000 1.069 260 A CA 0.444 52.526 52.037 0.074 0.000 0.763 260 A CB 0.220 19.123 19.000 -0.160 0.000 1.001 260 A HN 0.537 nan 8.150 nan 0.000 0.498 261 K N 0.810 121.435 120.400 0.375 0.000 2.371 261 K HA 0.560 5.072 4.320 0.320 0.000 0.251 261 K C -1.570 175.281 176.600 0.418 0.000 0.934 261 K CA -0.315 56.218 56.287 0.410 0.000 0.798 261 K CB 2.335 34.944 32.500 0.182 0.000 1.204 261 K HN 0.597 nan 8.250 nan 0.000 0.427 262 F N 3.629 123.703 119.950 0.207 0.000 2.518 262 F HA 0.499 5.219 4.527 0.321 0.000 0.323 262 F C -1.101 174.773 175.800 0.123 0.000 1.129 262 F CA -0.853 57.148 58.000 0.002 0.000 0.920 262 F CB 0.843 39.714 39.000 -0.215 0.000 1.160 262 F HN 0.358 nan 8.300 nan 0.000 0.440 263 I N 7.166 127.374 120.570 -0.605 0.000 2.339 263 I HA 0.215 4.577 4.170 0.320 0.000 0.290 263 I C -0.994 174.664 176.117 -0.765 0.000 0.994 263 I CA -0.783 60.272 61.300 -0.408 0.000 1.191 263 I CB 1.170 39.059 38.000 -0.184 0.000 1.343 263 I HN 0.519 nan 8.210 nan 0.000 0.458 264 F N 6.842 126.519 119.950 -0.455 0.000 2.424 264 F HA 0.319 5.039 4.527 0.321 0.000 0.356 264 F C 0.657 176.469 175.800 0.019 0.000 1.110 264 F CA -0.497 57.380 58.000 -0.204 0.000 1.161 264 F CB 0.875 39.989 39.000 0.190 0.000 1.115 264 F HN 0.449 nan 8.300 nan 0.000 0.507 265 T N 3.211 117.431 114.554 -0.556 0.000 2.795 265 T HA 0.728 5.270 4.350 0.320 0.000 0.282 265 T C 0.296 174.728 174.700 -0.446 0.000 0.980 265 T CA -0.513 61.341 62.100 -0.411 0.000 1.012 265 T CB 1.163 69.818 68.868 -0.355 0.000 0.936 265 T HN 0.810 nan 8.240 nan 0.000 0.457 266 G N 1.010 109.705 108.800 -0.177 0.000 2.522 266 G HA2 0.590 4.742 3.960 0.320 0.000 0.304 266 G HA3 0.590 4.742 3.960 0.320 0.000 0.304 266 G C -0.471 174.482 174.900 0.087 0.000 1.210 266 G CA -0.597 44.539 45.100 0.059 0.000 0.960 266 G HN 0.928 nan 8.290 nan 0.000 0.497 267 T N -2.196 112.447 114.554 0.149 0.000 2.773 267 T HA 0.740 5.282 4.350 0.320 0.000 0.278 267 T C -0.415 174.270 174.700 -0.026 0.000 1.011 267 T CA -0.269 61.878 62.100 0.078 0.000 1.014 267 T CB 1.886 70.777 68.868 0.038 0.000 1.293 267 T HN 0.736 nan 8.240 nan 0.000 0.554 268 T N -0.281 114.073 114.554 -0.333 0.000 2.812 268 T HA 0.645 5.187 4.350 0.320 0.000 0.294 268 T C -1.462 172.867 174.700 -0.619 0.000 1.159 268 T CA -0.388 61.412 62.100 -0.500 0.000 1.008 268 T CB 1.728 70.051 68.868 -0.907 0.000 1.289 268 T HN 0.723 nan 8.240 nan 0.000 0.514 269 T N 0.511 114.619 114.554 -0.742 0.000 2.876 269 T HA 0.501 5.043 4.350 0.320 0.000 0.289 269 T C -0.418 173.898 174.700 -0.640 0.000 1.014 269 T CA -0.583 61.039 62.100 -0.796 0.000 0.986 269 T CB 0.836 69.112 68.868 -0.986 0.000 1.021 269 T HN 0.699 nan 8.240 nan 0.000 0.458 270 W N 1.889 123.123 121.300 -0.109 0.000 3.256 270 W HA 0.282 4.944 4.660 0.003 0.000 0.269 270 W C 0.948 177.438 176.519 -0.048 0.000 1.310 270 W CA -0.745 56.567 57.345 -0.055 0.000 1.673 270 W CB 0.289 29.740 29.460 -0.014 0.000 1.115 270 W HN 0.450 nan 8.180 nan 0.000 0.686 271 E N 0.678 120.901 120.200 0.038 0.000 2.417 271 E HA 0.014 4.556 4.350 0.320 0.000 0.261 271 E C 1.260 177.866 176.600 0.010 0.000 1.000 271 E CA 0.426 56.834 56.400 0.014 0.000 0.919 271 E CB 1.435 31.105 29.700 -0.050 0.000 0.955 271 E HN 0.272 nan 8.360 nan 0.000 0.455 272 G N 3.964 112.787 108.800 0.038 0.000 2.494 272 G HA2 -0.163 3.989 3.960 0.320 0.000 0.216 272 G HA3 -0.163 3.989 3.960 0.320 0.000 0.216 272 G C 0.756 175.666 174.900 0.018 0.000 1.140 272 G CA -0.134 44.988 45.100 0.036 0.000 0.801 272 G HN 0.578 nan 8.290 nan 0.000 0.536 273 N N 0.756 119.463 118.700 0.013 0.000 2.479 273 N HA 0.024 4.956 4.740 0.320 0.000 0.257 273 N C 0.856 176.371 175.510 0.007 0.000 1.232 273 N CA 0.503 53.560 53.050 0.011 0.000 0.920 273 N CB 0.911 39.406 38.487 0.013 0.000 1.105 273 N HN -0.114 nan 8.380 nan 0.000 0.444 274 T N 1.035 115.596 114.554 0.012 0.000 2.684 274 T HA -0.151 4.391 4.350 0.320 0.000 0.267 274 T C 0.855 175.566 174.700 0.018 0.000 1.036 274 T CA 1.521 63.628 62.100 0.013 0.000 1.148 274 T CB -0.214 68.663 68.868 0.015 0.000 0.863 274 T HN 0.566 nan 8.240 nan 0.000 0.436 275 D N 0.743 121.156 120.400 0.021 0.000 2.123 275 D HA -0.075 4.757 4.640 0.320 0.000 0.196 275 D C 2.263 178.601 176.300 0.064 0.000 0.992 275 D CA 0.863 54.881 54.000 0.030 0.000 0.833 275 D CB -0.449 40.359 40.800 0.014 0.000 0.954 275 D HN 0.242 nan 8.370 nan 0.000 0.455 276 V N 1.223 121.171 119.914 0.057 0.000 2.323 276 V HA -0.146 4.166 4.120 0.320 0.000 0.244 276 V C 2.541 178.711 176.094 0.127 0.000 1.041 276 V CA 1.173 63.539 62.300 0.109 0.000 1.025 276 V CB -0.325 31.521 31.823 0.039 0.000 0.656 276 V HN 0.105 nan 8.190 nan 0.000 0.451 277 R N 0.018 120.527 120.500 0.015 0.000 2.105 277 R HA -0.203 4.329 4.340 0.320 0.000 0.239 277 R C 2.264 178.583 176.300 0.032 0.000 1.135 277 R CA 1.757 57.852 56.100 -0.009 0.000 0.967 277 R CB -0.303 29.979 30.300 -0.030 0.000 0.861 277 R HN 0.628 nan 8.270 nan 0.000 0.442 278 E N -0.576 119.637 120.200 0.021 0.000 2.106 278 E HA -0.206 4.336 4.350 0.320 0.000 0.192 278 E C 1.698 178.264 176.600 -0.057 0.000 0.984 278 E CA 0.969 57.337 56.400 -0.054 0.000 0.806 278 E CB -0.133 29.548 29.700 -0.031 0.000 0.750 278 E HN 0.319 nan 8.360 nan 0.000 0.458 279 Y N 0.035 120.308 120.300 -0.044 0.000 2.200 279 Y HA -0.285 4.454 4.550 0.314 0.000 0.290 279 Y C 1.812 177.651 175.900 -0.101 0.000 1.137 279 Y CA 1.483 59.548 58.100 -0.058 0.000 1.163 279 Y CB -0.288 38.190 38.460 0.029 0.000 0.988 279 Y HN 0.028 nan 8.280 nan 0.000 0.518 280 Y N -0.074 120.153 120.300 -0.123 0.000 2.165 280 Y HA -0.249 4.513 4.550 0.354 0.000 0.286 280 Y C 2.692 178.429 175.900 -0.272 0.000 1.155 280 Y CA 1.415 59.429 58.100 -0.142 0.000 1.164 280 Y CB -1.179 37.375 38.460 0.156 0.000 0.978 280 Y HN 0.254 nan 8.280 nan 0.000 0.513 281 A N -0.265 122.487 122.820 -0.114 0.000 1.877 281 A HA -0.280 4.232 4.320 0.320 0.000 0.216 281 A C 2.128 179.453 177.584 -0.432 0.000 1.186 281 A CA 1.994 53.863 52.037 -0.280 0.000 0.620 281 A CB -0.779 17.899 19.000 -0.537 0.000 0.822 281 A HN 0.552 nan 8.150 nan 0.000 0.443 282 Q N -0.926 118.541 119.800 -0.554 0.000 2.050 282 Q HA -0.193 4.340 4.340 0.320 0.000 0.202 282 Q C 2.361 178.122 176.000 -0.397 0.000 0.980 282 Q CA 1.574 57.144 55.803 -0.388 0.000 0.840 282 Q CB -0.184 28.348 28.738 -0.343 0.000 0.898 282 Q HN 0.607 nan 8.270 nan 0.000 0.424 283 Q N 0.340 119.680 119.800 -0.767 0.000 2.167 283 Q HA -0.189 4.343 4.340 0.320 0.000 0.202 283 Q C 1.899 177.534 176.000 -0.609 0.000 0.970 283 Q CA 1.260 56.466 55.803 -0.994 0.000 0.855 283 Q CB -0.162 27.329 28.738 -2.078 0.000 0.911 283 Q HN 0.484 nan 8.270 nan 0.000 0.438 284 Q N 0.260 119.822 119.800 -0.397 0.000 2.119 284 Q HA -0.141 4.391 4.340 0.320 0.000 0.201 284 Q C 2.057 178.178 176.000 0.202 0.000 0.972 284 Q CA 0.773 56.685 55.803 0.182 0.000 0.847 284 Q CB -0.002 28.953 28.738 0.361 0.000 0.903 284 Q HN 0.262 nan 8.270 nan 0.000 0.433 285 L N 1.224 122.496 121.223 0.082 0.000 2.056 285 L HA -0.173 4.359 4.340 0.320 0.000 0.207 285 L C 2.011 178.876 176.870 -0.009 0.000 1.078 285 L CA 1.980 56.844 54.840 0.041 0.000 0.749 285 L CB -0.857 41.280 42.059 0.130 0.000 0.901 285 L HN 0.334 nan 8.230 nan 0.000 0.433 286 N N -0.445 118.248 118.700 -0.013 0.000 2.149 286 N HA -0.233 4.699 4.740 0.320 0.000 0.188 286 N C 2.032 177.616 175.510 0.124 0.000 1.019 286 N CA 1.522 54.581 53.050 0.015 0.000 0.857 286 N CB -0.102 38.368 38.487 -0.028 0.000 0.997 286 N HN 0.501 nan 8.380 nan 0.000 0.426 287 L N 0.877 122.191 121.223 0.152 0.000 2.056 287 L HA -0.160 4.372 4.340 0.320 0.000 0.207 287 L C 2.505 179.530 176.870 0.259 0.000 1.078 287 L CA 0.871 55.875 54.840 0.274 0.000 0.749 287 L CB -0.379 41.972 42.059 0.487 0.000 0.901 287 L HN 0.244 nan 8.230 nan 0.000 0.433 288 L N 0.727 121.936 121.223 -0.023 0.000 2.013 288 L HA -0.275 4.258 4.340 0.320 0.000 0.212 288 L C 2.177 178.998 176.870 -0.082 0.000 1.073 288 L CA 1.906 56.494 54.840 -0.420 0.000 0.753 288 L CB -0.935 40.661 42.059 -0.771 0.000 0.890 288 L HN 0.302 nan 8.230 nan 0.000 0.432 289 N N -1.014 117.647 118.700 -0.065 0.000 2.223 289 N HA -0.192 4.740 4.740 0.320 0.000 0.185 289 N C 1.842 177.293 175.510 -0.098 0.000 1.016 289 N CA 1.354 54.352 53.050 -0.086 0.000 0.863 289 N CB -0.523 37.886 38.487 -0.130 0.000 0.983 289 N HN 0.578 nan 8.380 nan 0.000 0.429 290 H N -1.011 118.022 119.070 -0.062 0.000 2.457 290 H HA -0.012 4.736 4.556 0.320 0.000 0.294 290 H C 1.367 176.614 175.328 -0.135 0.000 1.064 290 H CA 0.774 56.748 56.048 -0.124 0.000 1.330 290 H CB 0.008 29.651 29.762 -0.198 0.000 1.395 290 H HN 0.217 nan 8.280 nan 0.000 0.541 291 F N 0.326 120.325 119.950 0.081 0.000 2.219 291 F HA -0.114 4.604 4.527 0.318 0.000 0.294 291 F C 2.830 178.614 175.800 -0.027 0.000 1.086 291 F CA 1.587 59.574 58.000 -0.022 0.000 1.330 291 F CB -0.301 38.642 39.000 -0.094 0.000 1.047 291 F HN 0.132 nan 8.300 nan 0.000 0.495 292 T N -3.196 111.458 114.554 0.167 0.000 3.051 292 T HA 0.084 4.626 4.350 0.320 0.000 0.255 292 T C 0.790 175.592 174.700 0.170 0.000 1.085 292 T CA 0.048 62.230 62.100 0.137 0.000 1.109 292 T CB -0.038 68.857 68.868 0.046 0.000 0.921 292 T HN -0.124 nan 8.240 nan 0.000 0.488 293 Q N 0.534 120.352 119.800 0.030 0.000 2.235 293 Q HA 0.675 5.208 4.340 0.320 0.000 0.250 293 Q C 1.291 176.985 176.000 -0.510 0.000 0.909 293 Q CA 0.059 55.761 55.803 -0.168 0.000 0.910 293 Q CB 1.538 30.157 28.738 -0.198 0.000 1.223 293 Q HN 0.309 nan 8.270 nan 0.000 0.432 294 A N 2.634 124.977 122.820 -0.795 0.000 1.986 294 A HA -0.210 4.302 4.320 0.320 0.000 0.220 294 A C 1.413 178.562 177.584 -0.726 0.000 1.171 294 A CA 1.945 53.219 52.037 -1.270 0.000 0.640 294 A CB -0.190 18.393 19.000 -0.696 0.000 0.811 294 A HN 0.747 nan 8.150 nan 0.000 0.451 295 E N 0.467 120.417 120.200 -0.416 0.000 2.479 295 E HA 0.138 4.681 4.350 0.320 0.000 0.193 295 E C 0.834 177.309 176.600 -0.209 0.000 1.049 295 E CA 0.376 56.624 56.400 -0.253 0.000 0.870 295 E CB -0.762 28.821 29.700 -0.194 0.000 0.944 295 E HN 0.353 nan 8.360 nan 0.000 0.492 296 G N 1.411 110.071 108.800 -0.234 0.000 2.491 296 G HA2 -0.012 4.140 3.960 0.320 0.000 0.242 296 G HA3 -0.012 4.140 3.960 0.320 0.000 0.242 296 G C 0.035 174.966 174.900 0.052 0.000 1.266 296 G CA -0.314 44.690 45.100 -0.160 0.000 0.844 296 G HN -0.094 nan 8.290 nan 0.000 0.571 297 D N 0.588 121.138 120.400 0.250 0.000 2.263 297 D HA -0.079 4.753 4.640 0.320 0.000 0.208 297 D C 1.912 178.186 176.300 -0.042 0.000 0.971 297 D CA 0.964 55.017 54.000 0.088 0.000 0.867 297 D CB 0.142 40.948 40.800 0.009 0.000 0.929 297 D HN 0.309 nan 8.370 nan 0.000 0.492 298 L N -0.220 120.950 121.223 -0.088 0.000 3.066 298 L HA 0.227 4.759 4.340 0.320 0.000 0.265 298 L C 0.088 176.979 176.870 0.034 0.000 1.232 298 L CA -0.747 53.957 54.840 -0.226 0.000 1.031 298 L CB 0.051 41.659 42.059 -0.752 0.000 1.379 298 L HN -0.159 nan 8.230 nan 0.000 0.563 299 F N 2.946 122.870 119.950 -0.043 0.000 2.549 299 F HA -0.104 4.615 4.527 0.319 0.000 0.400 299 F C 1.430 177.249 175.800 0.032 0.000 1.011 299 F CA -0.158 57.838 58.000 -0.008 0.000 1.148 299 F CB 0.469 39.465 39.000 -0.006 0.000 0.993 299 F HN 0.161 nan 8.300 nan 0.000 0.540 300 I N 3.255 123.587 120.570 -0.398 0.000 2.876 300 I HA 0.415 4.777 4.170 0.320 0.000 0.264 300 I C 0.941 176.720 176.117 -0.562 0.000 1.204 300 I CA 0.644 61.673 61.300 -0.452 0.000 1.485 300 I CB -0.707 36.928 38.000 -0.608 0.000 1.103 300 I HN 0.780 nan 8.210 nan 0.000 0.446 301 G N 1.349 109.396 108.800 -1.255 0.000 2.525 301 G HA2 -0.156 3.996 3.960 0.320 0.000 0.685 301 G HA3 -0.156 3.996 3.960 0.320 0.000 0.685 301 G C -0.526 174.205 174.900 -0.281 0.000 1.285 301 G CA -0.115 44.518 45.100 -0.779 0.000 0.849 301 G HN 0.123 nan 8.290 nan 0.000 0.653 302 D N 0.001 120.448 120.400 0.078 0.000 2.348 302 D HA -0.048 4.784 4.640 0.320 0.000 0.216 302 D C 1.972 178.339 176.300 0.112 0.000 0.970 302 D CA 1.334 55.451 54.000 0.195 0.000 0.889 302 D CB -0.036 40.912 40.800 0.245 0.000 0.912 302 D HN 0.696 nan 8.370 nan 0.000 0.524 303 H N -1.638 117.436 119.070 0.006 0.000 2.539 303 H HA 0.006 4.755 4.556 0.321 0.000 0.267 303 H C -0.064 175.200 175.328 -0.107 0.000 0.982 303 H CA -0.156 55.846 56.048 -0.078 0.000 1.146 303 H CB -0.559 29.102 29.762 -0.168 0.000 1.382 303 H HN 0.082 nan 8.280 nan 0.000 0.577 304 Y N 2.217 122.339 120.300 -0.296 0.000 2.299 304 Y HA 0.193 4.936 4.550 0.322 0.000 0.326 304 Y C 0.847 176.757 175.900 0.017 0.000 1.164 304 Y CA -0.535 57.482 58.100 -0.139 0.000 1.234 304 Y CB 1.288 39.641 38.460 -0.178 0.000 1.219 304 Y HN -0.004 nan 8.280 nan 0.000 0.497 305 K N 4.121 124.685 120.400 0.273 0.000 2.234 305 K HA 0.342 4.854 4.320 0.320 0.000 0.282 305 K C -1.185 175.600 176.600 0.309 0.000 1.039 305 K CA -0.496 55.922 56.287 0.219 0.000 0.928 305 K CB 0.415 33.037 32.500 0.202 0.000 1.039 305 K HN 0.523 nan 8.250 nan 0.000 0.470 306 I N 5.274 125.949 120.570 0.174 0.000 2.353 306 I HA 0.234 4.597 4.170 0.320 0.000 0.293 306 I C -0.449 175.737 176.117 0.115 0.000 0.992 306 I CA -0.525 60.929 61.300 0.257 0.000 1.268 306 I CB 0.372 38.491 38.000 0.199 0.000 1.387 306 I HN 0.618 nan 8.210 nan 0.000 0.478 307 Y N 5.121 125.536 120.300 0.192 0.000 2.524 307 Y HA 0.496 5.237 4.550 0.318 0.000 0.344 307 Y C -0.448 175.615 175.900 0.271 0.000 1.012 307 Y CA -0.903 57.298 58.100 0.168 0.000 1.068 307 Y CB 2.542 41.054 38.460 0.086 0.000 1.249 307 Y HN 0.417 nan 8.280 nan 0.000 0.468 308 F N 2.917 123.015 119.950 0.248 0.000 2.449 308 F HA 0.540 5.254 4.527 0.313 0.000 0.342 308 F C -0.889 175.011 175.800 0.167 0.000 1.127 308 F CA -1.552 56.586 58.000 0.230 0.000 0.975 308 F CB 1.266 40.394 39.000 0.214 0.000 1.146 308 F HN 0.296 nan 8.300 nan 0.000 0.444 309 K N 4.968 125.157 120.400 -0.352 0.000 2.478 309 K HA 0.546 5.059 4.320 0.320 0.000 0.236 309 K C -0.079 176.080 176.600 -0.735 0.000 1.021 309 K CA -0.330 55.696 56.287 -0.434 0.000 1.010 309 K CB 0.675 33.097 32.500 -0.130 0.000 1.331 309 K HN 0.768 nan 8.250 nan 0.000 0.470 310 G N 1.977 110.121 108.800 -1.093 0.000 2.569 310 G HA2 0.013 4.165 3.960 0.320 0.000 0.249 310 G HA3 0.013 4.165 3.960 0.320 0.000 0.249 310 G C -0.685 174.087 174.900 -0.213 0.000 1.216 310 G CA -0.388 44.296 45.100 -0.693 0.000 0.845 310 G HN 0.723 nan 8.290 nan 0.000 0.568 311 H N 1.864 120.869 119.070 -0.109 0.000 2.928 311 H HA 0.056 4.808 4.556 0.327 0.000 0.338 311 H C -1.316 173.997 175.328 -0.025 0.000 1.047 311 H CA -1.159 54.862 56.048 -0.046 0.000 1.435 311 H CB 1.655 31.405 29.762 -0.021 0.000 1.428 311 H HN 0.094 nan 8.280 nan 0.000 0.590 312 P HA -0.123 nan 4.420 nan 0.000 0.218 312 P C 0.697 178.071 177.300 0.125 0.000 1.146 312 P CA 1.274 64.332 63.100 -0.070 0.000 0.813 312 P CB 0.363 31.967 31.700 -0.159 0.000 0.778 313 R N -1.581 119.164 120.500 0.408 0.000 2.546 313 R HA 0.307 4.839 4.340 0.320 0.000 0.320 313 R C 1.876 178.271 176.300 0.159 0.000 1.021 313 R CA 0.221 56.508 56.100 0.312 0.000 1.088 313 R CB -0.885 29.700 30.300 0.476 0.000 1.278 313 R HN 0.159 nan 8.270 nan 0.000 0.557 314 G N 0.828 109.730 108.800 0.170 0.000 2.432 314 G HA2 -0.095 4.057 3.960 0.320 0.000 0.219 314 G HA3 -0.095 4.057 3.960 0.320 0.000 0.219 314 G C 1.079 176.034 174.900 0.091 0.000 1.135 314 G CA 0.853 46.012 45.100 0.097 0.000 0.767 314 G HN 0.492 nan 8.290 nan 0.000 0.550 315 G N 1.321 110.183 108.800 0.104 0.000 2.629 315 G HA2 -0.442 3.710 3.960 0.320 0.000 0.313 315 G HA3 -0.442 3.710 3.960 0.320 0.000 0.313 315 G C 1.353 176.318 174.900 0.108 0.000 1.217 315 G CA 1.259 46.414 45.100 0.091 0.000 0.994 315 G HN 0.728 nan 8.290 nan 0.000 0.549 316 E N 1.248 121.502 120.200 0.090 0.000 2.265 316 E HA -0.085 4.457 4.350 0.320 0.000 0.196 316 E C 2.706 179.388 176.600 0.137 0.000 0.996 316 E CA 1.724 58.186 56.400 0.103 0.000 0.832 316 E CB -0.212 29.533 29.700 0.075 0.000 0.756 316 E HN 0.739 nan 8.360 nan 0.000 0.491 317 I N 1.690 122.339 120.570 0.131 0.000 2.226 317 I HA -0.255 4.107 4.170 0.320 0.000 0.245 317 I C 2.036 178.310 176.117 0.262 0.000 1.100 317 I CA 1.156 62.558 61.300 0.170 0.000 1.374 317 I CB -0.441 37.655 38.000 0.160 0.000 1.057 317 I HN 0.033 nan 8.210 nan 0.000 0.413 318 N N 1.018 119.893 118.700 0.291 0.000 2.120 318 N HA -0.173 4.759 4.740 0.320 0.000 0.188 318 N C 1.425 177.113 175.510 0.298 0.000 1.024 318 N CA 1.438 54.743 53.050 0.425 0.000 0.852 318 N CB -0.526 38.189 38.487 0.379 0.000 1.003 318 N HN 0.320 nan 8.380 nan 0.000 0.424 319 D N -0.100 120.427 120.400 0.212 0.000 2.149 319 D HA -0.163 4.669 4.640 0.320 0.000 0.198 319 D C 1.811 178.184 176.300 0.122 0.000 0.990 319 D CA 0.694 54.783 54.000 0.147 0.000 0.839 319 D CB -0.550 40.323 40.800 0.122 0.000 0.948 319 D HN 0.313 nan 8.370 nan 0.000 0.460 320 Y N 1.299 121.616 120.300 0.028 0.000 2.165 320 Y HA -0.231 4.513 4.550 0.322 0.000 0.286 320 Y C 2.154 178.015 175.900 -0.064 0.000 1.155 320 Y CA 1.183 59.277 58.100 -0.010 0.000 1.164 320 Y CB -0.123 38.338 38.460 0.002 0.000 0.978 320 Y HN -0.113 nan 8.280 nan 0.000 0.513 321 I N 0.075 120.644 120.570 -0.002 0.000 2.099 321 I HA -0.349 4.013 4.170 0.320 0.000 0.239 321 I C 2.432 178.403 176.117 -0.244 0.000 1.066 321 I CA 1.660 62.812 61.300 -0.246 0.000 1.324 321 I CB -1.567 36.009 38.000 -0.706 0.000 1.037 321 I HN 0.320 nan 8.210 nan 0.000 0.401 322 L N 0.425 121.559 121.223 -0.148 0.000 2.083 322 L HA -0.223 4.309 4.340 0.320 0.000 0.209 322 L C 2.207 179.022 176.870 -0.092 0.000 1.083 322 L CA 1.195 55.991 54.840 -0.073 0.000 0.752 322 L CB -0.743 41.336 42.059 0.034 0.000 0.899 322 L HN 0.317 nan 8.230 nan 0.000 0.433 323 N N -0.072 118.558 118.700 -0.116 0.000 2.270 323 N HA -0.113 4.820 4.740 0.320 0.000 0.181 323 N C 1.319 176.709 175.510 -0.201 0.000 1.016 323 N CA 0.983 53.949 53.050 -0.140 0.000 0.870 323 N CB -0.139 38.267 38.487 -0.136 0.000 0.979 323 N HN 0.411 nan 8.380 nan 0.000 0.431 324 N N -0.417 118.113 118.700 -0.285 0.000 2.197 324 N HA 0.167 5.099 4.740 0.320 0.000 0.201 324 N C -0.119 175.261 175.510 -0.215 0.000 1.148 324 N CA -0.034 52.833 53.050 -0.304 0.000 0.883 324 N CB 1.343 39.516 38.487 -0.524 0.000 1.012 324 N HN 0.061 nan 8.380 nan 0.000 0.507 325 A N 1.365 124.073 122.820 -0.188 0.000 2.269 325 A HA 0.633 5.145 4.320 0.320 0.000 0.327 325 A C -0.054 177.465 177.584 -0.108 0.000 1.112 325 A CA -0.456 51.492 52.037 -0.149 0.000 0.865 325 A CB 1.082 19.981 19.000 -0.169 0.000 1.227 325 A HN 0.167 nan 8.150 nan 0.000 0.498 326 K N 0.098 120.447 120.400 -0.085 0.000 2.443 326 K HA 0.533 5.045 4.320 0.320 0.000 0.251 326 K C -0.793 175.780 176.600 -0.046 0.000 0.972 326 K CA -0.936 55.314 56.287 -0.062 0.000 0.833 326 K CB 1.055 33.522 32.500 -0.055 0.000 1.317 326 K HN 0.500 nan 8.250 nan 0.000 0.441 327 N N 0.335 119.012 118.700 -0.038 0.000 2.725 327 N HA -0.210 4.722 4.740 0.320 0.000 0.251 327 N C -1.140 174.349 175.510 -0.035 0.000 1.031 327 N CA 0.928 53.958 53.050 -0.033 0.000 0.720 327 N CB -1.073 37.403 38.487 -0.018 0.000 0.930 327 N HN 0.731 nan 8.380 nan 0.000 0.543 328 I N 0.027 120.574 120.570 -0.039 0.000 2.545 328 I HA 0.232 4.594 4.170 0.320 0.000 0.292 328 I C -0.284 175.806 176.117 -0.044 0.000 1.040 328 I CA -0.395 60.890 61.300 -0.025 0.000 1.068 328 I CB 1.695 39.703 38.000 0.013 0.000 1.251 328 I HN -0.073 nan 8.210 nan 0.000 0.424 329 T N 6.268 120.750 114.554 -0.121 0.000 2.743 329 T HA 0.216 4.758 4.350 0.320 0.000 0.292 329 T C -0.086 174.644 174.700 0.049 0.000 0.972 329 T CA -0.390 61.621 62.100 -0.148 0.000 0.967 329 T CB 0.270 68.844 68.868 -0.491 0.000 0.926 329 T HN 0.529 nan 8.240 nan 0.000 0.459 330 N N 3.648 122.410 118.700 0.103 0.000 2.520 330 N HA 0.200 5.132 4.740 0.320 0.000 0.273 330 N C -0.753 174.831 175.510 0.123 0.000 1.155 330 N CA -0.146 53.005 53.050 0.167 0.000 0.967 330 N CB 0.549 39.128 38.487 0.154 0.000 1.092 330 N HN 0.517 nan 8.380 nan 0.000 0.457 331 I N 4.757 125.384 120.570 0.095 0.000 2.355 331 I HA 0.272 4.634 4.170 0.320 0.000 0.288 331 I C -2.107 173.990 176.117 -0.032 0.000 0.999 331 I CA -2.200 59.118 61.300 0.030 0.000 1.163 331 I CB 1.716 39.728 38.000 0.019 0.000 1.316 331 I HN 0.344 nan 8.210 nan 0.000 0.454 332 P HA -0.112 nan 4.420 nan 0.000 0.259 332 P C 0.576 177.836 177.300 -0.068 0.000 1.163 332 P CA 0.301 63.376 63.100 -0.041 0.000 0.760 332 P CB 0.779 32.452 31.700 -0.046 0.000 0.762 333 A N 4.522 127.297 122.820 -0.074 0.000 2.019 333 A HA -0.229 4.283 4.320 0.320 0.000 0.219 333 A C 1.715 179.238 177.584 -0.102 0.000 1.164 333 A CA 1.951 53.927 52.037 -0.103 0.000 0.644 333 A CB -1.327 17.632 19.000 -0.069 0.000 0.805 333 A HN 0.747 nan 8.150 nan 0.000 0.449 334 N N -0.564 118.079 118.700 -0.096 0.000 2.520 334 N HA 0.052 4.984 4.740 0.320 0.000 0.185 334 N C 0.283 175.729 175.510 -0.108 0.000 1.068 334 N CA 0.442 53.410 53.050 -0.136 0.000 0.911 334 N CB -0.420 37.977 38.487 -0.151 0.000 0.961 334 N HN 0.491 nan 8.380 nan 0.000 0.446 335 I N 1.332 121.870 120.570 -0.054 0.000 2.337 335 I HA 0.058 4.420 4.170 0.320 0.000 0.291 335 I C -0.000 176.117 176.117 0.000 0.000 1.046 335 I CA -0.489 60.815 61.300 0.007 0.000 1.324 335 I CB 0.911 38.933 38.000 0.037 0.000 1.409 335 I HN 0.069 nan 8.210 nan 0.000 0.494 336 S N 5.518 121.241 115.700 0.039 0.000 2.537 336 S HA -0.011 4.651 4.470 0.320 0.000 0.286 336 S C 0.984 175.580 174.600 -0.008 0.000 1.299 336 S CA -0.351 57.872 58.200 0.037 0.000 1.067 336 S CB 0.266 63.527 63.200 0.100 0.000 0.864 336 S HN 0.555 nan 8.310 nan 0.000 0.494 337 F N 3.413 123.271 119.950 -0.154 0.000 2.115 337 F HA -0.232 4.486 4.527 0.318 0.000 0.300 337 F C 1.897 177.544 175.800 -0.255 0.000 1.092 337 F CA 2.004 59.878 58.000 -0.210 0.000 1.245 337 F CB -0.185 38.659 39.000 -0.260 0.000 0.995 337 F HN 0.625 nan 8.300 nan 0.000 0.481 338 E N -0.176 119.949 120.200 -0.124 0.000 2.267 338 E HA -0.175 4.367 4.350 0.320 0.000 0.197 338 E C 2.200 178.568 176.600 -0.387 0.000 0.998 338 E CA 1.258 57.435 56.400 -0.371 0.000 0.830 338 E CB -0.542 28.766 29.700 -0.653 0.000 0.751 338 E HN 0.338 nan 8.360 nan 0.000 0.491 339 V N 0.797 120.528 119.914 -0.305 0.000 2.490 339 V HA -0.236 4.076 4.120 0.320 0.000 0.250 339 V C 2.070 177.838 176.094 -0.544 0.000 1.061 339 V CA 1.291 63.364 62.300 -0.379 0.000 1.064 339 V CB -0.471 31.156 31.823 -0.327 0.000 0.670 339 V HN 0.324 nan 8.190 nan 0.000 0.461 340 L N -0.861 120.047 121.223 -0.525 0.000 2.083 340 L HA -0.238 4.295 4.340 0.320 0.000 0.209 340 L C 2.481 179.089 176.870 -0.436 0.000 1.083 340 L CA 2.169 56.701 54.840 -0.513 0.000 0.752 340 L CB -0.562 41.095 42.059 -0.671 0.000 0.899 340 L HN 0.401 nan 8.230 nan 0.000 0.433 341 M N -0.229 119.116 119.600 -0.425 0.000 2.099 341 M HA -0.236 4.437 4.480 0.320 0.000 0.262 341 M C 2.425 178.581 176.300 -0.239 0.000 1.067 341 M CA 1.793 56.917 55.300 -0.293 0.000 1.124 341 M CB -0.020 32.406 32.600 -0.290 0.000 1.353 341 M HN 0.134 nan 8.290 nan 0.000 0.410 342 M N -0.120 119.305 119.600 -0.293 0.000 2.108 342 M HA -0.175 4.498 4.480 0.320 0.000 0.261 342 M C 1.887 177.982 176.300 -0.343 0.000 1.066 342 M CA 2.341 57.467 55.300 -0.290 0.000 1.107 342 M CB -0.765 31.562 32.600 -0.454 0.000 1.356 342 M HN 0.510 nan 8.290 nan 0.000 0.406 343 T N -3.214 111.074 114.554 -0.443 0.000 3.129 343 T HA 0.322 4.864 4.350 0.320 0.000 0.251 343 T C 1.266 175.876 174.700 -0.150 0.000 1.117 343 T CA 0.412 62.311 62.100 -0.335 0.000 1.034 343 T CB -0.069 68.492 68.868 -0.511 0.000 0.968 343 T HN 0.629 nan 8.240 nan 0.000 0.526 344 G N 1.447 110.159 108.800 -0.146 0.000 2.225 344 G HA2 -0.192 3.960 3.960 0.320 0.000 0.264 344 G HA3 -0.192 3.960 3.960 0.320 0.000 0.264 344 G C 0.199 175.046 174.900 -0.089 0.000 1.060 344 G CA 0.250 45.298 45.100 -0.087 0.000 0.833 344 G HN 0.600 nan 8.290 nan 0.000 0.498 345 L N -0.199 120.941 121.223 -0.139 0.000 3.110 345 L HA 0.400 4.932 4.340 0.320 0.000 0.266 345 L C 1.177 177.936 176.870 -0.184 0.000 1.257 345 L CA -0.515 54.252 54.840 -0.123 0.000 1.038 345 L CB 0.259 42.273 42.059 -0.075 0.000 1.395 345 L HN 0.183 nan 8.230 nan 0.000 0.566 346 L N 2.258 123.371 121.223 -0.184 0.000 2.456 346 L HA 0.204 4.736 4.340 0.320 0.000 0.272 346 L C -1.520 175.276 176.870 -0.123 0.000 1.189 346 L CA -1.237 53.489 54.840 -0.190 0.000 0.846 346 L CB 0.268 42.249 42.059 -0.130 0.000 1.111 346 L HN 0.025 nan 8.230 nan 0.000 0.475 347 P HA 0.185 nan 4.420 nan 0.000 0.282 347 P C -0.394 176.918 177.300 0.021 0.000 1.287 347 P CA -0.499 62.564 63.100 -0.062 0.000 0.792 347 P CB 0.981 32.616 31.700 -0.108 0.000 1.163 348 D N -0.896 119.563 120.400 0.099 0.000 2.117 348 D HA -0.035 4.798 4.640 0.320 0.000 0.198 348 D C 0.373 176.753 176.300 0.134 0.000 0.982 348 D CA 1.757 55.851 54.000 0.156 0.000 0.828 348 D CB 0.101 41.080 40.800 0.298 0.000 0.967 348 D HN 0.193 nan 8.370 nan 0.000 0.464 349 K N -0.219 120.251 120.400 0.117 0.000 2.469 349 K HA 0.551 5.063 4.320 0.320 0.000 0.254 349 K C -1.200 175.372 176.600 -0.048 0.000 0.939 349 K CA -0.788 55.550 56.287 0.085 0.000 0.812 349 K CB 3.166 35.733 32.500 0.111 0.000 1.301 349 K HN -0.262 nan 8.250 nan 0.000 0.433 350 V N 0.408 120.278 119.914 -0.073 0.000 2.686 350 V HA 0.804 5.116 4.120 0.320 0.000 0.306 350 V C 0.013 176.036 176.094 -0.117 0.000 1.065 350 V CA -0.887 61.258 62.300 -0.258 0.000 0.894 350 V CB 2.053 33.765 31.823 -0.184 0.000 1.004 350 V HN 0.896 nan 8.190 nan 0.000 0.424 351 G N 1.245 109.835 108.800 -0.349 0.000 2.718 351 G HA2 0.899 5.052 3.960 0.320 0.000 0.295 351 G HA3 0.899 5.052 3.960 0.320 0.000 0.295 351 G C -0.404 174.389 174.900 -0.178 0.000 1.421 351 G CA 0.121 45.141 45.100 -0.133 0.000 0.902 351 G HN 1.420 nan 8.290 nan 0.000 0.501 352 G N -1.483 107.339 108.800 0.037 0.000 2.332 352 G HA2 0.452 4.605 3.960 0.320 0.000 0.265 352 G HA3 0.452 4.605 3.960 0.320 0.000 0.265 352 G C -1.184 173.637 174.900 -0.132 0.000 1.329 352 G CA 0.038 45.083 45.100 -0.092 0.000 0.949 352 G HN 1.327 nan 8.290 nan 0.000 0.476 353 V N 1.735 121.529 119.914 -0.200 0.000 2.686 353 V HA 0.513 4.825 4.120 0.320 0.000 0.295 353 V C 1.458 177.341 176.094 -0.351 0.000 1.055 353 V CA 0.258 62.371 62.300 -0.312 0.000 1.050 353 V CB 0.973 32.618 31.823 -0.297 0.000 0.984 353 V HN 1.918 nan 8.190 nan 0.000 0.482 354 A N 4.260 126.701 122.820 -0.632 0.000 2.591 354 A HA 0.335 4.847 4.320 0.320 0.000 0.244 354 A C 0.534 178.071 177.584 -0.078 0.000 1.031 354 A CA 1.121 52.766 52.037 -0.652 0.000 0.767 354 A CB -0.129 18.129 19.000 -1.237 0.000 0.942 354 A HN 1.030 nan 8.150 nan 0.000 0.514 355 S N 1.322 117.150 115.700 0.213 0.000 2.607 355 S HA 0.498 5.160 4.470 0.320 0.000 0.273 355 S C 1.053 175.932 174.600 0.466 0.000 1.148 355 S CA 0.090 58.503 58.200 0.355 0.000 0.833 355 S CB 1.474 64.797 63.200 0.205 0.000 1.130 355 S HN 0.770 nan 8.310 nan 0.000 0.470 356 S N 1.419 117.310 115.700 0.318 0.000 2.442 356 S HA -0.099 4.563 4.470 0.320 0.000 0.236 356 S C 1.883 176.602 174.600 0.199 0.000 1.007 356 S CA 1.689 60.005 58.200 0.192 0.000 0.965 356 S CB -0.816 62.405 63.200 0.034 0.000 0.773 356 S HN 0.720 nan 8.310 nan 0.000 0.504 357 L N -1.018 120.216 121.223 0.017 0.000 2.131 357 L HA 0.011 4.543 4.340 0.320 0.000 0.210 357 L C 1.776 178.477 176.870 -0.282 0.000 1.092 357 L CA 1.649 56.341 54.840 -0.247 0.000 0.759 357 L CB -1.345 40.327 42.059 -0.645 0.000 0.903 357 L HN 0.112 nan 8.230 nan 0.000 0.435 358 Y N -1.103 119.175 120.300 -0.037 0.000 2.574 358 Y HA -0.010 4.730 4.550 0.316 0.000 0.294 358 Y C 1.924 177.831 175.900 0.010 0.000 1.142 358 Y CA 0.827 58.881 58.100 -0.076 0.000 1.314 358 Y CB -0.593 37.779 38.460 -0.147 0.000 0.991 358 Y HN 0.124 nan 8.280 nan 0.000 0.555 359 F N -0.725 119.269 119.950 0.073 0.000 2.407 359 F HA -0.133 4.587 4.527 0.322 0.000 0.299 359 F C 2.147 177.996 175.800 0.081 0.000 1.097 359 F CA 1.231 59.276 58.000 0.075 0.000 1.422 359 F CB -0.345 38.699 39.000 0.072 0.000 1.067 359 F HN 0.004 nan 8.300 nan 0.000 0.539 360 S N -1.212 114.613 115.700 0.208 0.000 2.650 360 S HA 0.283 4.945 4.470 0.320 0.000 0.240 360 S C -0.051 174.561 174.600 0.020 0.000 1.007 360 S CA -0.442 57.833 58.200 0.124 0.000 0.984 360 S CB -0.401 62.828 63.200 0.047 0.000 0.910 360 S HN 0.052 nan 8.310 nan 0.000 0.509 361 L N 3.215 124.446 121.223 0.014 0.000 2.326 361 L HA 0.584 5.116 4.340 0.320 0.000 0.278 361 L C -2.700 174.188 176.870 0.030 0.000 1.092 361 L CA -1.834 53.008 54.840 0.003 0.000 0.810 361 L CB 0.236 42.261 42.059 -0.057 0.000 1.153 361 L HN -0.057 nan 8.230 nan 0.000 0.439 362 P HA 0.080 nan 4.420 nan 0.000 0.265 362 P C -0.181 177.139 177.300 0.034 0.000 1.193 362 P CA -0.139 62.982 63.100 0.035 0.000 0.765 362 P CB 0.410 32.129 31.700 0.031 0.000 0.823 363 K N 2.642 123.060 120.400 0.031 0.000 2.209 363 K HA -0.149 4.363 4.320 0.320 0.000 0.204 363 K C 1.285 177.899 176.600 0.023 0.000 1.048 363 K CA 1.511 57.812 56.287 0.024 0.000 0.940 363 K CB -0.227 32.283 32.500 0.016 0.000 0.729 363 K HN 0.512 nan 8.250 nan 0.000 0.451 364 E N 0.970 121.187 120.200 0.028 0.000 2.265 364 E HA -0.118 4.424 4.350 0.320 0.000 0.196 364 E C 1.419 178.043 176.600 0.039 0.000 0.996 364 E CA 1.041 57.460 56.400 0.032 0.000 0.832 364 E CB -0.084 29.637 29.700 0.036 0.000 0.756 364 E HN 0.274 nan 8.360 nan 0.000 0.491 365 K N 0.168 120.593 120.400 0.041 0.000 2.426 365 K HA 0.165 4.677 4.320 0.320 0.000 0.193 365 K C 0.044 176.675 176.600 0.051 0.000 1.028 365 K CA 0.003 56.319 56.287 0.048 0.000 1.047 365 K CB 0.288 32.813 32.500 0.043 0.000 0.821 365 K HN 0.141 nan 8.250 nan 0.000 0.513 366 I N 0.887 121.486 120.570 0.048 0.000 2.416 366 I HA -0.058 4.304 4.170 0.320 0.000 0.288 366 I C 1.356 177.483 176.117 0.016 0.000 1.051 366 I CA -0.086 61.248 61.300 0.056 0.000 1.375 366 I CB 1.567 39.587 38.000 0.033 0.000 1.407 366 I HN 0.027 nan 8.210 nan 0.000 0.516 367 S N 5.492 121.228 115.700 0.060 0.000 2.310 367 S HA 0.148 4.810 4.470 0.320 0.000 0.205 367 S C 0.414 174.933 174.600 -0.135 0.000 1.020 367 S CA 0.667 58.896 58.200 0.048 0.000 0.939 367 S CB 0.255 63.631 63.200 0.294 0.000 0.919 367 S HN 0.622 nan 8.310 nan 0.000 0.501 368 H N -0.475 118.764 119.070 0.281 0.000 2.974 368 H HA 0.454 5.202 4.556 0.319 0.000 0.366 368 H C -1.354 174.004 175.328 0.050 0.000 1.155 368 H CA -0.494 55.661 56.048 0.179 0.000 1.186 368 H CB 1.270 31.165 29.762 0.221 0.000 1.799 368 H HN 0.263 nan 8.280 nan 0.000 0.541 369 I N 3.881 124.409 120.570 -0.070 0.000 2.378 369 I HA 0.253 4.615 4.170 0.320 0.000 0.291 369 I C -0.415 175.445 176.117 -0.429 0.000 0.992 369 I CA -0.631 60.411 61.300 -0.430 0.000 1.154 369 I CB 1.336 38.891 38.000 -0.742 0.000 1.315 369 I HN 0.231 nan 8.210 nan 0.000 0.448 370 I N 6.146 126.425 120.570 -0.485 0.000 2.530 370 I HA 0.417 4.779 4.170 0.320 0.000 0.297 370 I C -0.574 175.130 176.117 -0.689 0.000 1.011 370 I CA -0.111 60.947 61.300 -0.403 0.000 1.107 370 I CB 1.393 39.316 38.000 -0.130 0.000 1.285 370 I HN 0.225 nan 8.210 nan 0.000 0.436 371 F N 2.155 121.827 119.950 -0.463 0.000 2.432 371 F HA 0.562 5.281 4.527 0.320 0.000 0.329 371 F C 0.751 176.324 175.800 -0.378 0.000 1.076 371 F CA -0.708 57.020 58.000 -0.453 0.000 1.018 371 F CB 1.634 40.293 39.000 -0.568 0.000 1.201 371 F HN 0.409 nan 8.300 nan 0.000 0.489 372 T N -0.931 113.503 114.554 -0.199 0.000 2.889 372 T HA 0.748 5.290 4.350 0.320 0.000 0.291 372 T C -0.131 174.590 174.700 0.035 0.000 0.995 372 T CA -0.503 61.260 62.100 -0.561 0.000 1.092 372 T CB 1.227 69.733 68.868 -0.603 0.000 0.954 372 T HN 0.856 nan 8.240 nan 0.000 0.506 386 N N 3.989 122.708 118.700 0.032 0.000 2.414 386 N HA 0.050 4.982 4.740 0.320 0.000 0.268 386 N C -1.516 174.033 175.510 0.064 0.000 1.286 386 N CA -0.700 52.386 53.050 0.060 0.000 0.896 386 N CB 1.021 39.561 38.487 0.089 0.000 1.093 386 N HN 0.429 nan 8.380 nan 0.000 0.480 387 P HA -0.164 nan 4.420 nan 0.000 0.217 387 P C 1.295 178.721 177.300 0.210 0.000 1.150 387 P CA 1.194 64.369 63.100 0.124 0.000 0.832 387 P CB -0.004 31.758 31.700 0.104 0.000 0.787 388 Y N 0.723 121.083 120.300 0.101 0.000 2.145 388 Y HA -0.200 4.540 4.550 0.316 0.000 0.286 388 Y C 2.385 178.343 175.900 0.097 0.000 1.145 388 Y CA 0.561 58.763 58.100 0.170 0.000 1.148 388 Y CB -0.297 38.327 38.460 0.274 0.000 0.981 388 Y HN -0.286 nan 8.280 nan 0.000 0.507 389 V N 0.865 120.766 119.914 -0.023 0.000 2.282 389 V HA -0.390 3.922 4.120 0.320 0.000 0.249 389 V C 2.116 178.172 176.094 -0.064 0.000 1.057 389 V CA 2.254 64.352 62.300 -0.337 0.000 1.032 389 V CB -0.576 30.925 31.823 -0.536 0.000 0.645 389 V HN 0.392 nan 8.190 nan 0.000 0.447 390 K N -0.469 119.945 120.400 0.025 0.000 2.063 390 K HA -0.147 4.365 4.320 0.320 0.000 0.208 390 K C 2.081 178.766 176.600 0.141 0.000 1.048 390 K CA 1.496 57.825 56.287 0.071 0.000 0.928 390 K CB -0.464 32.085 32.500 0.083 0.000 0.713 390 K HN 0.362 nan 8.250 nan 0.000 0.442 391 V N 1.761 121.807 119.914 0.220 0.000 2.261 391 V HA -0.275 4.038 4.120 0.320 0.000 0.246 391 V C 2.335 178.528 176.094 0.164 0.000 1.047 391 V CA 1.761 64.230 62.300 0.280 0.000 1.015 391 V CB -0.362 31.655 31.823 0.323 0.000 0.642 391 V HN 0.354 nan 8.190 nan 0.000 0.446 392 M N -0.905 118.763 119.600 0.114 0.000 2.159 392 M HA -0.201 4.472 4.480 0.320 0.000 0.263 392 M C 2.412 178.699 176.300 -0.021 0.000 1.063 392 M CA 1.771 57.053 55.300 -0.030 0.000 1.110 392 M CB -0.411 32.178 32.600 -0.017 0.000 1.374 392 M HN 0.181 nan 8.290 nan 0.000 0.411 393 R N 0.371 120.878 120.500 0.012 0.000 2.073 393 R HA -0.073 4.459 4.340 0.320 0.000 0.234 393 R C 2.153 178.463 176.300 0.018 0.000 1.134 393 R CA 1.551 57.653 56.100 0.003 0.000 0.952 393 R CB -0.115 30.183 30.300 -0.003 0.000 0.850 393 R HN 0.228 nan 8.270 nan 0.000 0.433 394 R N -0.128 120.403 120.500 0.051 0.000 2.091 394 R HA -0.107 4.425 4.340 0.320 0.000 0.238 394 R C 1.983 178.308 176.300 0.041 0.000 1.136 394 R CA 1.538 57.670 56.100 0.054 0.000 0.959 394 R CB -0.318 30.043 30.300 0.102 0.000 0.856 394 R HN 0.294 nan 8.270 nan 0.000 0.437 395 L N -0.611 120.635 121.223 0.038 0.000 2.554 395 L HA 0.137 4.670 4.340 0.320 0.000 0.226 395 L C 1.163 178.024 176.870 -0.014 0.000 1.137 395 L CA 0.444 55.291 54.840 0.011 0.000 0.863 395 L CB 0.022 42.056 42.059 -0.042 0.000 0.985 395 L HN 0.454 nan 8.230 nan 0.000 0.451 396 G N 0.515 109.305 108.800 -0.017 0.000 2.153 396 G HA2 -0.303 3.849 3.960 0.320 0.000 0.252 396 G HA3 -0.303 3.849 3.960 0.320 0.000 0.252 396 G C 0.756 175.633 174.900 -0.037 0.000 0.994 396 G CA 0.526 45.615 45.100 -0.018 0.000 0.698 396 G HN 0.406 nan 8.290 nan 0.000 0.521 397 I N 0.133 120.660 120.570 -0.073 0.000 2.500 397 I HA 0.155 4.518 4.170 0.320 0.000 0.252 397 I C 1.709 177.777 176.117 -0.081 0.000 1.142 397 I CA 1.299 62.539 61.300 -0.099 0.000 1.451 397 I CB -0.142 37.740 38.000 -0.197 0.000 1.093 397 I HN 0.549 nan 8.210 nan 0.000 0.430 398 I N -1.869 118.666 120.570 -0.060 0.000 2.846 398 I HA 0.489 4.851 4.170 0.320 0.000 0.307 398 I C -0.747 175.357 176.117 -0.023 0.000 1.053 398 I CA -1.065 60.214 61.300 -0.036 0.000 1.050 398 I CB 1.663 39.659 38.000 -0.005 0.000 1.239 398 I HN -0.125 nan 8.210 nan 0.000 0.439 399 D N 2.223 122.614 120.400 -0.015 0.000 2.539 399 D HA 0.186 5.018 4.640 0.320 0.000 0.280 399 D C 0.447 176.741 176.300 -0.011 0.000 1.208 399 D CA -0.192 53.803 54.000 -0.010 0.000 1.088 399 D CB 0.360 41.157 40.800 -0.004 0.000 1.149 399 D HN 0.560 nan 8.370 nan 0.000 0.596 400 E N -0.702 119.494 120.200 -0.006 0.000 2.481 400 E HA 0.028 4.570 4.350 0.320 0.000 0.195 400 E C 0.488 177.084 176.600 -0.007 0.000 1.047 400 E CA 0.105 56.501 56.400 -0.008 0.000 0.867 400 E CB -0.431 29.268 29.700 -0.003 0.000 0.858 400 E HN 0.510 nan 8.360 nan 0.000 0.513 401 S N 0.872 116.571 115.700 -0.003 0.000 2.593 401 S HA 0.084 4.746 4.470 0.320 0.000 0.269 401 S C 0.421 175.016 174.600 -0.009 0.000 1.334 401 S CA -0.775 57.426 58.200 0.001 0.000 1.015 401 S CB 1.269 64.477 63.200 0.013 0.000 0.912 401 S HN -0.053 nan 8.310 nan 0.000 0.541 402 Q N 1.636 121.433 119.800 -0.004 0.000 2.247 402 Q HA 0.242 4.775 4.340 0.320 0.000 0.288 402 Q C -0.027 175.955 176.000 -0.029 0.000 1.079 402 Q CA -0.152 55.646 55.803 -0.009 0.000 0.932 402 Q CB -0.131 28.612 28.738 0.009 0.000 1.133 402 Q HN 0.779 nan 8.270 nan 0.000 0.377 403 V N 2.587 122.453 119.914 -0.079 0.000 3.051 403 V HA 0.390 4.703 4.120 0.320 0.000 0.306 403 V C 0.266 176.257 176.094 -0.171 0.000 1.083 403 V CA -0.480 61.729 62.300 -0.153 0.000 1.104 403 V CB 0.562 32.165 31.823 -0.367 0.000 1.027 403 V HN 0.722 nan 8.190 nan 0.000 0.483 404 I N 2.696 123.159 120.570 -0.177 0.000 2.339 404 I HA 0.447 4.809 4.170 0.320 0.000 0.290 404 I C -0.602 175.376 176.117 -0.231 0.000 0.994 404 I CA -0.058 61.162 61.300 -0.134 0.000 1.191 404 I CB 1.068 38.999 38.000 -0.114 0.000 1.343 404 I HN 0.512 nan 8.210 nan 0.000 0.458 405 F N 4.752 124.743 119.950 0.068 0.000 2.399 405 F HA 0.166 4.884 4.527 0.317 0.000 0.334 405 F C 0.789 176.685 175.800 0.159 0.000 1.097 405 F CA -0.631 57.424 58.000 0.092 0.000 1.076 405 F CB 0.913 39.966 39.000 0.088 0.000 1.162 405 F HN 0.607 nan 8.300 nan 0.000 0.495 406 W N 1.671 123.053 121.300 0.137 0.000 2.525 406 W HA -0.081 4.763 4.660 0.306 0.000 0.259 406 W C 1.295 177.821 176.519 0.011 0.000 1.253 406 W CA 0.872 58.224 57.345 0.011 0.000 1.262 406 W CB -1.495 27.938 29.460 -0.046 0.000 1.122 406 W HN 0.534 nan 8.180 nan 0.000 0.607 407 D N 0.987 121.649 120.400 0.437 0.000 2.363 407 D HA -0.101 4.731 4.640 0.320 0.000 0.220 407 D C 1.526 177.910 176.300 0.140 0.000 0.994 407 D CA 1.262 55.398 54.000 0.225 0.000 0.890 407 D CB -0.812 40.156 40.800 0.281 0.000 0.906 407 D HN 0.291 nan 8.370 nan 0.000 0.530 408 S N -0.397 115.391 115.700 0.148 0.000 2.575 408 S HA 0.140 4.803 4.470 0.320 0.000 0.215 408 S C 0.833 175.441 174.600 0.013 0.000 0.966 408 S CA -0.643 57.607 58.200 0.083 0.000 0.911 408 S CB -0.432 62.833 63.200 0.108 0.000 0.780 408 S HN 0.149 nan 8.310 nan 0.000 0.514 409 L N 2.527 123.736 121.223 -0.023 0.000 2.290 409 L HA 0.388 4.920 4.340 0.320 0.000 0.284 409 L C 0.434 177.298 176.870 -0.009 0.000 1.078 409 L CA -0.656 54.100 54.840 -0.140 0.000 0.815 409 L CB 0.997 42.857 42.059 -0.332 0.000 1.162 409 L HN 0.170 nan 8.230 nan 0.000 0.435 410 K N 3.191 123.630 120.400 0.067 0.000 2.489 410 K HA -0.011 4.501 4.320 0.320 0.000 0.278 410 K C -0.313 176.385 176.600 0.163 0.000 1.000 410 K CA -0.333 56.024 56.287 0.117 0.000 1.012 410 K CB 0.561 33.131 32.500 0.116 0.000 0.903 410 K HN 0.440 nan 8.250 nan 0.000 0.485 411 Q N 4.429 124.266 119.800 0.060 0.000 2.324 411 Q HA 0.106 4.638 4.340 0.320 0.000 0.257 411 Q C -0.298 175.694 176.000 -0.014 0.000 1.080 411 Q CA 0.125 55.942 55.803 0.022 0.000 0.907 411 Q CB 0.398 29.135 28.738 -0.002 0.000 1.274 411 Q HN 0.494 nan 8.270 nan 0.000 0.434 412 L N 1.391 122.580 121.223 -0.055 0.000 2.371 412 L HA 0.489 5.022 4.340 0.320 0.000 0.272 412 L C 1.079 177.894 176.870 -0.092 0.000 1.124 412 L CA 0.124 54.892 54.840 -0.119 0.000 0.816 412 L CB 0.546 42.458 42.059 -0.246 0.000 1.129 412 L HN 0.839 nan 8.230 nan 0.000 0.448 413 G N 0.000 108.748 108.800 -0.087 0.000 5.446 413 G HA2 0.000 4.152 3.960 0.320 0.000 0.244 413 G HA3 0.000 4.152 3.960 0.320 0.000 0.244 413 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925