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 1dkl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPELKLESV VIVSRHGVRA PTKATQLMQD VTPDAWPTWP VKLGWLTPRG DATA SEQUENCE GELIAYLGHY QRQRLVADGL LAKKGcPQSG QVAIIADVDE RTRKTGEAFA DATA SEQUENCE AGLAPDcAIT VHTQADTSSP DPLFNPLKTG VcQLDNANVT DAILSRAGGS DATA SEQUENCE IADFTGHRQT AFRELERVLN FPQSNLcLKR XXXXXScSLT QALPSELKVS DATA SEQUENCE ADNVSLTGAV SLASMLTEIF LLQQAQGMPE PGWGRITDSH QWNTLLSLHN DATA SEQUENCE AQFYLLQRTP EVARSRATPL LDLIKTALTP HPPQKQAYGV TLPTSVLFIA DATA SEQUENCE GHDTNLANLG GALELNWTLP GQPDNTPPGG ELVFERWRRL SDNSQWIQVS DATA SEQUENCE LVFQTLQQMR DKTPLSLNTP PGEVKLTLAG cEERNAQGMc SLAGFTQIVN DATA SEQUENCE EARIPAcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 E N 0.767 120.967 120.200 0.001 0.000 2.895 3 E HA 0.210 4.558 4.350 -0.003 0.000 0.254 3 E C -1.805 174.784 176.600 -0.019 0.000 1.139 3 E CA 0.420 56.819 56.400 -0.001 0.000 1.832 3 E CB -0.050 29.645 29.700 -0.007 0.000 2.683 3 E HN 0.437 nan 8.360 nan 0.000 1.040 4 P HA 0.016 nan 4.420 nan 0.000 0.227 4 P C -0.299 176.959 177.300 -0.070 0.000 1.161 4 P CA 0.416 63.469 63.100 -0.077 0.000 0.788 4 P CB 0.047 31.694 31.700 -0.088 0.000 0.822 5 E N 0.369 120.553 120.200 -0.027 0.000 2.529 5 E HA 0.026 4.374 4.350 -0.003 0.000 0.259 5 E C -0.761 175.862 176.600 0.039 0.000 0.966 5 E CA 0.067 56.468 56.400 0.002 0.000 0.937 5 E CB 0.073 29.787 29.700 0.024 0.000 0.923 5 E HN -0.137 nan 8.360 nan 0.000 0.468 6 L N 4.305 125.569 121.223 0.069 0.000 2.323 6 L HA 0.500 4.838 4.340 -0.003 0.000 0.265 6 L C -0.419 176.655 176.870 0.341 0.000 1.012 6 L CA -0.404 54.555 54.840 0.198 0.000 0.820 6 L CB 1.703 43.838 42.059 0.125 0.000 1.334 6 L HN 0.508 nan 8.230 nan 0.000 0.427 7 K N 1.753 122.390 120.400 0.394 0.000 2.443 7 K HA 0.477 4.795 4.320 -0.003 0.000 0.252 7 K C -1.442 175.212 176.600 0.090 0.000 0.933 7 K CA -0.611 55.826 56.287 0.251 0.000 0.792 7 K CB 1.761 34.331 32.500 0.117 0.000 1.185 7 K HN 0.552 nan 8.250 nan 0.000 0.425 8 L N 4.794 125.824 121.223 -0.321 0.000 2.361 8 L HA 0.156 4.494 4.340 -0.003 0.000 0.278 8 L C 0.343 176.973 176.870 -0.399 0.000 1.113 8 L CA 0.517 54.832 54.840 -0.874 0.000 0.849 8 L CB 0.724 42.126 42.059 -1.096 0.000 1.155 8 L HN 0.920 nan 8.230 nan 0.000 0.452 9 E N 1.917 121.924 120.200 -0.321 0.000 2.453 9 E HA 0.094 4.442 4.350 -0.003 0.000 0.211 9 E C -0.201 176.311 176.600 -0.146 0.000 0.897 9 E CA -0.005 56.296 56.400 -0.165 0.000 1.063 9 E CB 1.203 30.856 29.700 -0.079 0.000 1.080 9 E HN 0.474 nan 8.360 nan 0.000 0.512 10 S N 0.455 116.045 115.700 -0.184 0.000 2.543 10 S HA 0.436 4.905 4.470 -0.003 0.000 0.271 10 S C -1.553 172.979 174.600 -0.115 0.000 1.148 10 S CA -0.592 57.540 58.200 -0.115 0.000 0.914 10 S CB 1.777 64.940 63.200 -0.062 0.000 1.096 10 S HN -0.070 nan 8.310 nan 0.000 0.471 11 V N 4.147 124.026 119.914 -0.059 0.000 2.638 11 V HA 0.636 4.755 4.120 -0.003 0.000 0.306 11 V C -0.822 175.295 176.094 0.039 0.000 1.052 11 V CA -0.623 61.669 62.300 -0.014 0.000 0.885 11 V CB 1.905 33.720 31.823 -0.015 0.000 0.999 11 V HN 0.716 nan 8.190 nan 0.000 0.424 12 V N 6.175 126.139 119.914 0.084 0.000 2.444 12 V HA 0.544 4.662 4.120 -0.003 0.000 0.294 12 V C -0.389 175.787 176.094 0.136 0.000 1.022 12 V CA -0.366 61.991 62.300 0.095 0.000 0.850 12 V CB 1.742 33.606 31.823 0.070 0.000 0.992 12 V HN 0.703 nan 8.190 nan 0.000 0.426 13 I N 5.087 125.675 120.570 0.029 0.000 2.362 13 I HA 0.437 4.606 4.170 -0.003 0.000 0.289 13 I C -0.505 175.457 176.117 -0.258 0.000 0.994 13 I CA -0.762 60.490 61.300 -0.080 0.000 1.158 13 I CB 2.007 39.946 38.000 -0.102 0.000 1.315 13 I HN 0.271 nan 8.210 nan 0.000 0.451 14 V N 5.397 125.222 119.914 -0.148 0.000 2.333 14 V HA 0.315 4.433 4.120 -0.003 0.000 0.274 14 V C 0.165 176.100 176.094 -0.265 0.000 1.028 14 V CA -0.207 61.986 62.300 -0.179 0.000 0.851 14 V CB 1.267 33.109 31.823 0.032 0.000 1.000 14 V HN 0.791 nan 8.190 nan 0.000 0.456 15 S N 5.512 120.937 115.700 -0.458 0.000 2.537 15 S HA 0.663 5.131 4.470 -0.003 0.000 0.301 15 S C -0.243 174.225 174.600 -0.220 0.000 1.092 15 S CA -0.816 57.167 58.200 -0.361 0.000 1.048 15 S CB 1.479 64.349 63.200 -0.551 0.000 1.053 15 S HN 0.803 nan 8.310 nan 0.000 0.501 16 R N 1.661 122.070 120.500 -0.152 0.000 2.528 16 R HA 0.341 4.679 4.340 -0.003 0.000 0.271 16 R C 0.014 176.184 176.300 -0.217 0.000 1.056 16 R CA -0.399 55.572 56.100 -0.214 0.000 1.117 16 R CB 0.276 30.450 30.300 -0.210 0.000 1.085 16 R HN 0.934 nan 8.270 nan 0.000 0.530 17 H N 0.390 119.420 119.070 -0.065 0.000 2.730 17 H HA 0.322 4.876 4.556 -0.003 0.000 0.376 17 H C 0.519 175.862 175.328 0.025 0.000 1.299 17 H CA -0.165 55.863 56.048 -0.034 0.000 1.447 17 H CB 0.072 29.782 29.762 -0.086 0.000 1.493 17 H HN 0.729 nan 8.280 nan 0.000 0.619 18 G N -0.663 108.294 108.800 0.261 0.000 2.588 18 G HA2 0.322 4.280 3.960 -0.003 0.000 0.278 18 G HA3 0.322 4.280 3.960 -0.003 0.000 0.278 18 G C -0.256 174.804 174.900 0.268 0.000 1.307 18 G CA -0.362 44.857 45.100 0.199 0.000 1.016 18 G HN 0.942 nan 8.290 nan 0.000 0.503 19 V N -0.400 119.621 119.914 0.179 0.000 2.540 19 V HA 0.510 4.628 4.120 -0.003 0.000 0.297 19 V C 0.165 176.358 176.094 0.164 0.000 1.024 19 V CA -0.272 62.137 62.300 0.181 0.000 1.105 19 V CB -0.080 31.851 31.823 0.181 0.000 0.938 19 V HN 0.926 nan 8.190 nan 0.000 0.482 20 R N 5.425 125.989 120.500 0.106 0.000 2.670 20 R HA 0.854 5.192 4.340 -0.003 0.000 0.289 20 R C -0.231 175.991 176.300 -0.130 0.000 0.965 20 R CA -0.064 56.047 56.100 0.018 0.000 0.899 20 R CB 1.394 31.649 30.300 -0.076 0.000 1.173 20 R HN 1.115 nan 8.270 nan 0.000 0.456 21 A N 4.513 127.250 122.820 -0.139 0.000 2.520 21 A HA 0.302 4.621 4.320 -0.003 0.000 0.245 21 A C -1.891 175.344 177.584 -0.583 0.000 1.072 21 A CA -1.050 50.681 52.037 -0.510 0.000 0.761 21 A CB -0.526 18.406 19.000 -0.114 0.000 1.004 21 A HN 0.722 nan 8.150 nan 0.000 0.499 22 P HA 0.155 nan 4.420 nan 0.000 0.272 22 P C 0.378 177.434 177.300 -0.407 0.000 1.223 22 P CA -0.025 62.742 63.100 -0.556 0.000 0.784 22 P CB 0.399 31.744 31.700 -0.592 0.000 0.923 23 T N -1.016 113.380 114.554 -0.263 0.000 2.802 23 T HA 0.094 4.442 4.350 -0.003 0.000 0.305 23 T C 0.470 175.061 174.700 -0.181 0.000 1.053 23 T CA -0.690 61.297 62.100 -0.188 0.000 1.058 23 T CB 0.272 69.058 68.868 -0.137 0.000 0.988 23 T HN 0.359 nan 8.240 nan 0.000 0.539 24 K N 0.776 121.101 120.400 -0.125 0.000 2.550 24 K HA 0.251 4.570 4.320 -0.003 0.000 0.280 24 K C 0.498 177.028 176.600 -0.116 0.000 0.987 24 K CA -0.148 56.086 56.287 -0.088 0.000 1.048 24 K CB -0.127 32.341 32.500 -0.054 0.000 0.879 24 K HN 0.845 nan 8.250 nan 0.000 0.491 25 A N 3.524 126.276 122.820 -0.113 0.000 2.511 25 A HA 0.090 4.409 4.320 -0.003 0.000 0.242 25 A C 0.360 177.878 177.584 -0.110 0.000 1.069 25 A CA 0.164 52.085 52.037 -0.193 0.000 0.763 25 A CB -0.064 18.815 19.000 -0.202 0.000 1.001 25 A HN 0.841 nan 8.150 nan 0.000 0.498 26 T N 0.382 114.858 114.554 -0.131 0.000 2.847 26 T HA 0.247 4.595 4.350 -0.003 0.000 0.279 26 T C 0.956 175.653 174.700 -0.005 0.000 0.984 26 T CA -0.445 61.621 62.100 -0.057 0.000 0.988 26 T CB 0.823 69.655 68.868 -0.059 0.000 1.040 26 T HN 0.579 nan 8.240 nan 0.000 0.528 27 Q N -0.218 119.594 119.800 0.020 0.000 2.170 27 Q HA -0.040 4.298 4.340 -0.003 0.000 0.203 27 Q C 1.976 178.022 176.000 0.076 0.000 0.976 27 Q CA 1.091 56.925 55.803 0.052 0.000 0.858 27 Q CB -0.487 28.276 28.738 0.042 0.000 0.907 27 Q HN 0.726 nan 8.270 nan 0.000 0.433 28 L N -0.240 121.019 121.223 0.059 0.000 2.046 28 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 28 L C 2.293 179.244 176.870 0.135 0.000 1.077 28 L CA 1.027 55.919 54.840 0.085 0.000 0.747 28 L CB -0.152 41.941 42.059 0.057 0.000 0.896 28 L HN 0.304 nan 8.230 nan 0.000 0.432 29 M N -1.084 118.572 119.600 0.092 0.000 2.159 29 M HA -0.270 4.208 4.480 -0.003 0.000 0.263 29 M C 2.111 178.693 176.300 0.471 0.000 1.063 29 M CA 1.805 57.203 55.300 0.162 0.000 1.110 29 M CB -0.208 32.241 32.600 -0.253 0.000 1.374 29 M HN 0.297 nan 8.290 nan 0.000 0.411 30 Q N -0.165 119.832 119.800 0.327 0.000 2.245 30 Q HA -0.120 4.218 4.340 -0.003 0.000 0.201 30 Q C 1.016 177.161 176.000 0.243 0.000 0.955 30 Q CA 0.797 56.810 55.803 0.350 0.000 0.870 30 Q CB 0.122 29.001 28.738 0.235 0.000 0.945 30 Q HN 0.400 nan 8.270 nan 0.000 0.461 31 D N -0.448 120.075 120.400 0.204 0.000 2.355 31 D HA -0.074 4.564 4.640 -0.003 0.000 0.218 31 D C 1.437 177.864 176.300 0.212 0.000 1.004 31 D CA 0.489 54.585 54.000 0.161 0.000 0.880 31 D CB 0.526 41.403 40.800 0.128 0.000 0.911 31 D HN 0.219 nan 8.370 nan 0.000 0.528 32 V N -3.397 116.700 119.914 0.304 0.000 3.621 32 V HA 0.277 4.395 4.120 -0.003 0.000 0.285 32 V C 0.684 177.011 176.094 0.388 0.000 1.346 32 V CA 0.105 62.661 62.300 0.426 0.000 1.104 32 V CB 0.416 32.489 31.823 0.417 0.000 0.913 32 V HN -0.042 nan 8.190 nan 0.000 0.432 33 T N 1.326 116.007 114.554 0.211 0.000 2.993 33 T HA 0.503 4.851 4.350 -0.003 0.000 0.312 33 T C -2.351 172.260 174.700 -0.148 0.000 1.115 33 T CA -0.658 61.427 62.100 -0.024 0.000 1.027 33 T CB 2.342 71.061 68.868 -0.249 0.000 1.116 33 T HN 0.090 nan 8.240 nan 0.000 0.464 34 P HA 0.071 nan 4.420 nan 0.000 0.223 34 P C -0.111 177.016 177.300 -0.289 0.000 1.151 34 P CA 0.542 63.520 63.100 -0.204 0.000 0.787 34 P CB 0.269 31.857 31.700 -0.186 0.000 0.788 35 D N 0.343 120.410 120.400 -0.556 0.000 2.283 35 D HA 0.344 4.982 4.640 -0.003 0.000 0.248 35 D C 0.193 176.217 176.300 -0.460 0.000 1.072 35 D CA -0.231 53.362 54.000 -0.679 0.000 0.929 35 D CB 1.584 41.515 40.800 -1.449 0.000 1.182 35 D HN 0.001 nan 8.370 nan 0.000 0.433 36 A N 1.508 124.239 122.820 -0.149 0.000 2.354 36 A HA 0.266 4.585 4.320 -0.003 0.000 0.269 36 A C -0.820 176.961 177.584 0.329 0.000 1.109 36 A CA -0.496 51.605 52.037 0.107 0.000 0.800 36 A CB 0.167 19.252 19.000 0.143 0.000 1.045 36 A HN 0.505 nan 8.150 nan 0.000 0.489 37 W N 2.850 124.401 121.300 0.418 0.000 2.304 37 W HA 0.400 5.058 4.660 -0.003 0.000 0.313 37 W C -1.636 175.073 176.519 0.316 0.000 1.323 37 W CA -1.406 56.211 57.345 0.454 0.000 1.223 37 W CB 0.274 29.941 29.460 0.346 0.000 1.237 37 W HN 0.512 nan 8.180 nan 0.000 0.535 38 P HA 0.033 nan 4.420 nan 0.000 0.268 38 P C 0.060 177.562 177.300 0.337 0.000 1.205 38 P CA -0.000 63.264 63.100 0.275 0.000 0.771 38 P CB 0.736 32.507 31.700 0.117 0.000 0.858 39 T N -0.534 114.167 114.554 0.245 0.000 2.874 39 T HA 0.386 4.734 4.350 -0.003 0.000 0.281 39 T C -0.768 174.086 174.700 0.256 0.000 0.994 39 T CA -0.625 61.657 62.100 0.304 0.000 1.015 39 T CB 0.561 69.548 68.868 0.199 0.000 1.028 39 T HN 0.294 nan 8.240 nan 0.000 0.523 40 W N 2.162 123.495 121.300 0.055 0.000 2.376 40 W HA 0.419 5.077 4.660 -0.003 0.000 0.312 40 W C -1.908 174.625 176.519 0.023 0.000 1.060 40 W CA -2.590 54.779 57.345 0.041 0.000 1.221 40 W CB 0.997 30.478 29.460 0.035 0.000 1.281 40 W HN 0.543 nan 8.180 nan 0.000 0.456 41 P HA 0.100 nan 4.420 nan 0.000 0.237 41 P C -0.619 176.750 177.300 0.116 0.000 1.723 41 P CA 0.420 63.578 63.100 0.097 0.000 0.882 41 P CB 0.158 31.881 31.700 0.039 0.000 1.810 42 V N -0.689 119.318 119.914 0.154 0.000 2.969 42 V HA 0.207 4.326 4.120 -0.003 0.000 0.304 42 V C 0.190 176.311 176.094 0.044 0.000 1.192 42 V CA -1.483 60.894 62.300 0.129 0.000 0.962 42 V CB 2.438 34.386 31.823 0.209 0.000 1.045 42 V HN 0.006 nan 8.190 nan 0.000 0.428 43 K N 3.667 124.027 120.400 -0.066 0.000 2.405 43 K HA 0.095 4.413 4.320 -0.003 0.000 0.273 43 K C -0.128 176.307 176.600 -0.275 0.000 1.116 43 K CA 0.009 56.098 56.287 -0.329 0.000 1.155 43 K CB -0.142 31.847 32.500 -0.851 0.000 0.858 43 K HN 0.571 nan 8.250 nan 0.000 0.477 44 L N 4.019 125.114 121.223 -0.214 0.000 2.559 44 L HA -0.054 4.284 4.340 -0.003 0.000 0.282 44 L C 1.600 178.362 176.870 -0.180 0.000 1.232 44 L CA 0.931 55.670 54.840 -0.168 0.000 0.885 44 L CB -0.036 41.932 42.059 -0.150 0.000 1.131 44 L HN 1.143 nan 8.230 nan 0.000 0.498 45 G N 1.092 109.830 108.800 -0.104 0.000 2.199 45 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.254 45 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.254 45 G C -0.288 174.740 174.900 0.214 0.000 0.982 45 G CA -0.366 44.731 45.100 -0.003 0.000 0.632 45 G HN 0.511 nan 8.290 nan 0.000 0.529 46 W N -0.262 120.987 121.300 -0.084 0.000 2.485 46 W HA 0.802 5.460 4.660 -0.003 0.000 0.364 46 W C 0.378 176.865 176.519 -0.052 0.000 1.171 46 W CA -1.954 55.352 57.345 -0.065 0.000 1.304 46 W CB 0.432 29.875 29.460 -0.029 0.000 1.335 46 W HN 0.167 nan 8.180 nan 0.000 0.643 47 L N 2.416 123.726 121.223 0.144 0.000 2.455 47 L HA 0.213 4.551 4.340 -0.003 0.000 0.272 47 L C 0.952 177.914 176.870 0.153 0.000 1.174 47 L CA 0.358 55.251 54.840 0.088 0.000 0.869 47 L CB -0.023 42.045 42.059 0.016 0.000 1.130 47 L HN 0.446 nan 8.230 nan 0.000 0.474 48 T N 3.338 117.991 114.554 0.164 0.000 2.899 48 T HA 0.353 4.701 4.350 -0.003 0.000 0.295 48 T C -1.622 173.146 174.700 0.114 0.000 1.033 48 T CA -1.188 61.019 62.100 0.179 0.000 1.084 48 T CB 0.904 69.910 68.868 0.230 0.000 0.979 48 T HN 0.631 nan 8.240 nan 0.000 0.532 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 1.446 178.756 177.300 0.017 0.000 1.149 49 P CA 0.954 64.082 63.100 0.047 0.000 0.817 49 P CB 0.080 31.807 31.700 0.045 0.000 0.785 50 R N 0.533 121.051 120.500 0.031 0.000 2.092 50 R HA -0.050 4.288 4.340 -0.003 0.000 0.231 50 R C 2.491 178.789 176.300 -0.003 0.000 1.119 50 R CA 1.833 57.934 56.100 0.002 0.000 0.970 50 R CB -1.329 28.984 30.300 0.022 0.000 0.864 50 R HN 0.093 nan 8.270 nan 0.000 0.440 51 G N -0.242 108.589 108.800 0.050 0.000 2.440 51 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 51 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 51 G C 1.473 176.386 174.900 0.022 0.000 1.154 51 G CA 0.737 45.873 45.100 0.061 0.000 0.767 51 G HN 0.516 nan 8.290 nan 0.000 0.552 52 G N 0.481 109.285 108.800 0.006 0.000 2.422 52 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.218 52 G HA3 -0.113 3.846 3.960 -0.003 0.000 0.218 52 G C 1.612 176.458 174.900 -0.090 0.000 1.146 52 G CA 1.062 46.151 45.100 -0.019 0.000 0.769 52 G HN 0.533 nan 8.290 nan 0.000 0.547 53 E N 0.091 120.197 120.200 -0.157 0.000 2.051 53 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 53 E C 2.572 178.846 176.600 -0.544 0.000 0.991 53 E CA 0.568 56.752 56.400 -0.361 0.000 0.799 53 E CB -0.231 29.244 29.700 -0.374 0.000 0.748 53 E HN 0.372 nan 8.360 nan 0.000 0.449 54 L N 0.957 121.992 121.223 -0.313 0.000 2.079 54 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 54 L C 2.400 179.260 176.870 -0.018 0.000 1.081 54 L CA 0.607 55.355 54.840 -0.152 0.000 0.752 54 L CB -0.346 41.713 42.059 -0.001 0.000 0.896 54 L HN 0.218 nan 8.230 nan 0.000 0.433 55 I N 0.008 120.582 120.570 0.007 0.000 2.252 55 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 55 I C 2.841 179.020 176.117 0.102 0.000 1.102 55 I CA 1.501 62.873 61.300 0.119 0.000 1.385 55 I CB -1.479 36.603 38.000 0.136 0.000 1.064 55 I HN 0.180 nan 8.210 nan 0.000 0.414 56 A N 0.376 123.177 122.820 -0.031 0.000 1.940 56 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 56 A C 2.185 179.830 177.584 0.101 0.000 1.176 56 A CA 1.450 53.460 52.037 -0.046 0.000 0.631 56 A CB -0.924 18.001 19.000 -0.125 0.000 0.814 56 A HN 0.350 nan 8.150 nan 0.000 0.446 57 Y N -0.203 120.126 120.300 0.048 0.000 2.224 57 Y HA -0.097 4.452 4.550 -0.002 0.000 0.289 57 Y C 2.168 178.154 175.900 0.144 0.000 1.146 57 Y CA 0.654 58.803 58.100 0.082 0.000 1.182 57 Y CB -0.881 37.612 38.460 0.055 0.000 0.983 57 Y HN 0.215 nan 8.280 nan 0.000 0.524 58 L N -1.291 120.122 121.223 0.316 0.000 2.156 58 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 58 L C 2.603 179.643 176.870 0.283 0.000 1.095 58 L CA 1.118 56.159 54.840 0.336 0.000 0.770 58 L CB -0.899 41.378 42.059 0.363 0.000 0.914 58 L HN 0.236 nan 8.230 nan 0.000 0.439 59 G N -1.341 107.475 108.800 0.026 0.000 2.402 59 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.216 59 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.216 59 G C 1.363 176.115 174.900 -0.246 0.000 1.162 59 G CA 0.796 45.555 45.100 -0.569 0.000 0.777 59 G HN 0.384 nan 8.290 nan 0.000 0.539 60 H N -0.962 118.046 119.070 -0.104 0.000 2.357 60 H HA -0.108 4.445 4.556 -0.005 0.000 0.301 60 H C 2.079 177.390 175.328 -0.028 0.000 1.082 60 H CA 1.619 57.634 56.048 -0.055 0.000 1.342 60 H CB -0.332 29.448 29.762 0.030 0.000 1.389 60 H HN 0.361 nan 8.280 nan 0.000 0.511 61 Y N 0.886 121.166 120.300 -0.033 0.000 2.145 61 Y HA -0.210 4.338 4.550 -0.004 0.000 0.286 61 Y C 2.285 178.138 175.900 -0.078 0.000 1.145 61 Y CA 1.826 59.884 58.100 -0.069 0.000 1.148 61 Y CB -0.292 38.175 38.460 0.012 0.000 0.981 61 Y HN 0.217 nan 8.280 nan 0.000 0.507 62 Q N 0.260 119.927 119.800 -0.222 0.000 2.135 62 Q HA -0.219 4.120 4.340 -0.003 0.000 0.204 62 Q C 2.351 178.182 176.000 -0.282 0.000 0.981 62 Q CA 1.751 57.415 55.803 -0.232 0.000 0.856 62 Q CB -0.459 28.359 28.738 0.132 0.000 0.902 62 Q HN 0.371 nan 8.270 nan 0.000 0.425 63 R N 1.141 121.470 120.500 -0.284 0.000 2.073 63 R HA -0.100 4.239 4.340 -0.003 0.000 0.234 63 R C 2.067 178.197 176.300 -0.283 0.000 1.134 63 R CA 1.693 57.640 56.100 -0.256 0.000 0.952 63 R CB -0.360 29.789 30.300 -0.253 0.000 0.850 63 R HN 0.296 nan 8.270 nan 0.000 0.433 64 Q N -0.255 119.315 119.800 -0.383 0.000 2.020 64 Q HA -0.171 4.168 4.340 -0.003 0.000 0.202 64 Q C 2.133 177.960 176.000 -0.288 0.000 0.982 64 Q CA 1.505 57.112 55.803 -0.326 0.000 0.838 64 Q CB -0.308 28.223 28.738 -0.344 0.000 0.899 64 Q HN 0.192 nan 8.270 nan 0.000 0.423 65 R N 0.876 121.118 120.500 -0.431 0.000 2.083 65 R HA -0.151 4.187 4.340 -0.003 0.000 0.237 65 R C 2.023 178.207 176.300 -0.193 0.000 1.137 65 R CA 1.239 57.130 56.100 -0.348 0.000 0.951 65 R CB -0.470 29.477 30.300 -0.590 0.000 0.851 65 R HN 0.215 nan 8.270 nan 0.000 0.434 66 L N 0.510 121.617 121.223 -0.192 0.000 2.201 66 L HA -0.070 4.268 4.340 -0.003 0.000 0.212 66 L C 2.411 179.215 176.870 -0.109 0.000 1.105 66 L CA 0.920 55.684 54.840 -0.127 0.000 0.775 66 L CB -0.602 41.394 42.059 -0.106 0.000 0.913 66 L HN -0.041 nan 8.230 nan 0.000 0.440 67 V N -0.731 119.110 119.914 -0.121 0.000 2.379 67 V HA -0.173 3.945 4.120 -0.003 0.000 0.245 67 V C 2.630 178.681 176.094 -0.071 0.000 1.044 67 V CA 1.312 63.557 62.300 -0.092 0.000 1.036 67 V CB -0.840 30.923 31.823 -0.100 0.000 0.664 67 V HN 0.459 nan 8.190 nan 0.000 0.453 68 A N -0.381 122.393 122.820 -0.077 0.000 1.972 68 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 68 A C 1.795 179.369 177.584 -0.017 0.000 1.169 68 A CA 1.894 53.904 52.037 -0.044 0.000 0.635 68 A CB -0.424 18.550 19.000 -0.044 0.000 0.810 68 A HN 0.545 nan 8.150 nan 0.000 0.446 69 D N -1.094 119.291 120.400 -0.026 0.000 2.340 69 D HA 0.238 4.876 4.640 -0.003 0.000 0.220 69 D C 1.288 177.567 176.300 -0.036 0.000 1.039 69 D CA 0.948 54.946 54.000 -0.003 0.000 0.866 69 D CB -0.072 40.713 40.800 -0.025 0.000 0.913 69 D HN 0.558 nan 8.370 nan 0.000 0.523 70 G N 1.493 110.267 108.800 -0.042 0.000 2.198 70 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 70 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 70 G C 0.827 175.692 174.900 -0.060 0.000 1.025 70 G CA 0.402 45.476 45.100 -0.043 0.000 0.769 70 G HN 0.436 nan 8.290 nan 0.000 0.507 71 L N -1.985 119.190 121.223 -0.080 0.000 2.249 71 L HA 0.409 4.747 4.340 -0.003 0.000 0.207 71 L C 0.698 177.530 176.870 -0.063 0.000 1.090 71 L CA 0.745 55.533 54.840 -0.086 0.000 0.802 71 L CB 0.035 42.026 42.059 -0.114 0.000 0.947 71 L HN 0.247 nan 8.230 nan 0.000 0.453 72 L N -0.799 120.386 121.223 -0.062 0.000 2.341 72 L HA 0.527 4.865 4.340 -0.003 0.000 0.267 72 L C 0.198 177.037 176.870 -0.052 0.000 1.009 72 L CA -0.427 54.381 54.840 -0.054 0.000 0.819 72 L CB 1.411 43.434 42.059 -0.061 0.000 1.323 72 L HN -0.116 nan 8.230 nan 0.000 0.425 73 A N 1.302 124.097 122.820 -0.043 0.000 2.407 73 A HA 0.290 4.608 4.320 -0.003 0.000 0.248 73 A C 1.112 178.669 177.584 -0.045 0.000 1.082 73 A CA -0.051 51.964 52.037 -0.038 0.000 0.785 73 A CB 0.200 19.183 19.000 -0.029 0.000 1.020 73 A HN 0.776 nan 8.150 nan 0.000 0.489 74 K N 0.729 121.104 120.400 -0.041 0.000 2.097 74 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 74 K C 0.284 176.861 176.600 -0.039 0.000 1.049 74 K CA 1.807 58.067 56.287 -0.045 0.000 0.933 74 K CB -0.088 32.390 32.500 -0.036 0.000 0.717 74 K HN 0.672 nan 8.250 nan 0.000 0.442 75 K N -1.281 119.100 120.400 -0.030 0.000 2.395 75 K HA 0.537 4.856 4.320 -0.003 0.000 0.247 75 K C -0.387 176.199 176.600 -0.023 0.000 0.973 75 K CA -0.571 55.701 56.287 -0.025 0.000 0.828 75 K CB 1.892 34.381 32.500 -0.018 0.000 1.272 75 K HN 0.261 nan 8.250 nan 0.000 0.439 76 G N 0.283 109.071 108.800 -0.020 0.000 2.681 76 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.220 76 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.220 76 G C -0.635 174.252 174.900 -0.023 0.000 1.353 76 G CA -0.775 44.314 45.100 -0.019 0.000 0.872 76 G HN 0.673 nan 8.290 nan 0.000 0.557 77 c N 2.629 121.218 118.600 -0.020 0.000 2.370 77 c HA 0.742 5.310 4.570 -0.003 0.000 0.354 77 c C -0.868 173.211 174.090 -0.018 0.000 1.218 77 c CA -0.518 55.798 56.329 -0.021 0.000 2.154 77 c CB 0.865 43.366 42.510 -0.016 0.000 2.391 77 c HN 0.831 nan 8.230 nan 0.000 0.540 78 P HA 0.075 nan 4.420 nan 0.000 0.272 78 P C -0.640 176.657 177.300 -0.005 0.000 1.230 78 P CA -0.039 63.053 63.100 -0.014 0.000 0.788 78 P CB 0.476 32.168 31.700 -0.013 0.000 0.949 79 Q N 0.505 120.303 119.800 -0.003 0.000 2.428 79 Q HA 0.072 4.410 4.340 -0.003 0.000 0.276 79 Q C 0.466 176.472 176.000 0.010 0.000 1.059 79 Q CA 0.409 56.213 55.803 0.002 0.000 0.923 79 Q CB 0.137 28.875 28.738 0.001 0.000 1.283 79 Q HN 0.580 nan 8.270 nan 0.000 0.447 80 S N -0.288 115.420 115.700 0.014 0.000 2.546 80 S HA 0.298 4.766 4.470 -0.003 0.000 0.290 80 S C 1.090 175.707 174.600 0.029 0.000 1.290 80 S CA -0.001 58.214 58.200 0.024 0.000 1.069 80 S CB 0.569 63.783 63.200 0.024 0.000 0.846 80 S HN 0.931 nan 8.310 nan 0.000 0.495 81 G N 2.152 110.977 108.800 0.042 0.000 2.162 81 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.260 81 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.260 81 G C 0.597 175.515 174.900 0.029 0.000 0.976 81 G CA 0.668 45.792 45.100 0.040 0.000 0.655 81 G HN 0.832 nan 8.290 nan 0.000 0.533 82 Q N -0.695 119.121 119.800 0.026 0.000 2.212 82 Q HA 0.334 4.672 4.340 -0.003 0.000 0.199 82 Q C 0.641 176.658 176.000 0.028 0.000 0.950 82 Q CA 1.274 57.087 55.803 0.017 0.000 0.863 82 Q CB 0.237 28.980 28.738 0.008 0.000 0.944 82 Q HN 0.491 nan 8.270 nan 0.000 0.465 83 V N 1.133 121.072 119.914 0.043 0.000 2.487 83 V HA 0.713 4.832 4.120 -0.003 0.000 0.298 83 V C -0.786 175.361 176.094 0.089 0.000 1.028 83 V CA -0.590 61.751 62.300 0.068 0.000 0.860 83 V CB 1.401 33.262 31.823 0.063 0.000 0.991 83 V HN 0.220 nan 8.190 nan 0.000 0.427 84 A N 6.099 128.980 122.820 0.102 0.000 2.356 84 A HA 0.928 5.246 4.320 -0.003 0.000 0.310 84 A C -0.997 176.678 177.584 0.152 0.000 1.075 84 A CA -0.504 51.599 52.037 0.109 0.000 0.746 84 A CB 1.129 20.146 19.000 0.028 0.000 1.221 84 A HN 0.754 nan 8.150 nan 0.000 0.443 85 I N 2.844 123.537 120.570 0.205 0.000 2.436 85 I HA 0.450 4.618 4.170 -0.003 0.000 0.289 85 I C -0.862 175.360 176.117 0.174 0.000 1.010 85 I CA -0.318 61.117 61.300 0.224 0.000 1.098 85 I CB 1.764 39.890 38.000 0.209 0.000 1.266 85 I HN 0.505 nan 8.210 nan 0.000 0.434 86 I N 5.152 125.775 120.570 0.088 0.000 2.465 86 I HA 0.717 4.885 4.170 -0.003 0.000 0.291 86 I C -0.232 175.907 176.117 0.036 0.000 1.014 86 I CA -0.429 60.831 61.300 -0.067 0.000 1.093 86 I CB 2.100 39.934 38.000 -0.276 0.000 1.267 86 I HN 0.645 nan 8.210 nan 0.000 0.431 87 A N 4.143 126.968 122.820 0.008 0.000 2.454 87 A HA 0.556 4.874 4.320 -0.003 0.000 0.302 87 A C -1.062 176.430 177.584 -0.153 0.000 1.079 87 A CA -0.609 51.417 52.037 -0.017 0.000 0.731 87 A CB 1.659 20.646 19.000 -0.023 0.000 1.299 87 A HN 0.632 nan 8.150 nan 0.000 0.413 88 D N 0.203 120.236 120.400 -0.611 0.000 2.361 88 D HA 0.173 4.811 4.640 -0.003 0.000 0.239 88 D C 1.709 177.838 176.300 -0.286 0.000 1.200 88 D CA 0.557 54.027 54.000 -0.884 0.000 0.915 88 D CB 1.288 41.383 40.800 -1.175 0.000 1.170 88 D HN 0.671 nan 8.370 nan 0.000 0.444 89 V N -0.780 119.053 119.914 -0.136 0.000 2.720 89 V HA -0.059 4.060 4.120 -0.003 0.000 0.256 89 V C 0.585 176.638 176.094 -0.069 0.000 1.082 89 V CA 0.915 63.188 62.300 -0.046 0.000 1.101 89 V CB -0.591 31.239 31.823 0.012 0.000 0.693 89 V HN 0.370 nan 8.190 nan 0.000 0.479 90 D N 1.318 121.669 120.400 -0.081 0.000 2.378 90 D HA -0.014 4.624 4.640 -0.003 0.000 0.238 90 D C 1.377 177.587 176.300 -0.151 0.000 1.180 90 D CA 0.379 54.332 54.000 -0.079 0.000 0.895 90 D CB 0.812 41.597 40.800 -0.025 0.000 1.192 90 D HN 0.357 nan 8.370 nan 0.000 0.438 91 E N 1.867 121.937 120.200 -0.216 0.000 2.031 91 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 91 E C 1.901 178.311 176.600 -0.316 0.000 0.994 91 E CA 1.054 57.221 56.400 -0.389 0.000 0.800 91 E CB 0.070 29.278 29.700 -0.819 0.000 0.752 91 E HN 0.521 nan 8.360 nan 0.000 0.447 92 R N 0.274 120.617 120.500 -0.263 0.000 2.127 92 R HA -0.097 4.241 4.340 -0.003 0.000 0.238 92 R C 2.301 178.523 176.300 -0.131 0.000 1.134 92 R CA 1.981 57.953 56.100 -0.214 0.000 0.975 92 R CB -1.126 28.962 30.300 -0.354 0.000 0.865 92 R HN 0.181 nan 8.270 nan 0.000 0.447 93 T N -0.926 113.539 114.554 -0.149 0.000 2.896 93 T HA 0.066 4.414 4.350 -0.003 0.000 0.263 93 T C 1.965 176.618 174.700 -0.078 0.000 1.050 93 T CA 0.477 62.505 62.100 -0.120 0.000 1.140 93 T CB -0.126 68.581 68.868 -0.268 0.000 0.877 93 T HN 0.266 nan 8.240 nan 0.000 0.457 94 R N 1.209 121.644 120.500 -0.109 0.000 2.066 94 R HA 0.062 4.400 4.340 -0.003 0.000 0.232 94 R C 2.522 178.784 176.300 -0.062 0.000 1.131 94 R CA 0.953 57.004 56.100 -0.081 0.000 0.955 94 R CB -0.190 30.044 30.300 -0.110 0.000 0.851 94 R HN 0.232 nan 8.270 nan 0.000 0.432 95 K N 0.198 120.540 120.400 -0.097 0.000 2.211 95 K HA -0.036 4.282 4.320 -0.003 0.000 0.203 95 K C 1.953 178.546 176.600 -0.011 0.000 1.050 95 K CA 1.208 57.450 56.287 -0.075 0.000 0.945 95 K CB -0.301 32.129 32.500 -0.116 0.000 0.732 95 K HN 0.162 nan 8.250 nan 0.000 0.451 96 T N 0.221 114.792 114.554 0.028 0.000 2.812 96 T HA -0.062 4.286 4.350 -0.003 0.000 0.264 96 T C 1.883 176.666 174.700 0.138 0.000 1.042 96 T CA 1.484 63.649 62.100 0.107 0.000 1.140 96 T CB -0.285 68.678 68.868 0.158 0.000 0.870 96 T HN 0.437 nan 8.240 nan 0.000 0.445 97 G N 1.320 110.198 108.800 0.130 0.000 2.418 97 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.217 97 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.217 97 G C 1.459 176.379 174.900 0.032 0.000 1.158 97 G CA 0.644 45.818 45.100 0.122 0.000 0.771 97 G HN 0.504 nan 8.290 nan 0.000 0.545 98 E N 0.553 120.759 120.200 0.011 0.000 2.072 98 E HA -0.018 4.330 4.350 -0.003 0.000 0.191 98 E C 2.953 179.536 176.600 -0.028 0.000 0.985 98 E CA 0.739 57.128 56.400 -0.019 0.000 0.801 98 E CB -0.192 29.487 29.700 -0.035 0.000 0.750 98 E HN 0.401 nan 8.360 nan 0.000 0.452 99 A N 1.048 123.862 122.820 -0.011 0.000 1.933 99 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 99 A C 1.974 179.533 177.584 -0.041 0.000 1.175 99 A CA 1.032 53.055 52.037 -0.023 0.000 0.628 99 A CB -0.739 18.259 19.000 -0.003 0.000 0.814 99 A HN 0.319 nan 8.150 nan 0.000 0.444 100 F N 0.851 120.686 119.950 -0.192 0.000 2.102 100 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 100 F C 2.567 178.205 175.800 -0.271 0.000 1.105 100 F CA 1.475 59.281 58.000 -0.323 0.000 1.239 100 F CB -0.278 38.221 39.000 -0.835 0.000 0.991 100 F HN 0.258 nan 8.300 nan 0.000 0.474 101 A N 0.375 123.088 122.820 -0.180 0.000 1.908 101 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 101 A C 2.337 179.806 177.584 -0.191 0.000 1.181 101 A CA 1.807 53.736 52.037 -0.180 0.000 0.627 101 A CB -1.568 17.394 19.000 -0.064 0.000 0.818 101 A HN 0.519 nan 8.150 nan 0.000 0.445 102 A N -0.794 121.940 122.820 -0.144 0.000 1.972 102 A HA 0.157 4.475 4.320 -0.003 0.000 0.219 102 A C 2.295 179.806 177.584 -0.121 0.000 1.169 102 A CA 1.847 53.818 52.037 -0.109 0.000 0.635 102 A CB -1.048 17.905 19.000 -0.079 0.000 0.810 102 A HN 0.697 nan 8.150 nan 0.000 0.446 103 G N -0.708 107.985 108.800 -0.178 0.000 2.453 103 G HA2 0.057 4.015 3.960 -0.003 0.000 0.215 103 G HA3 0.057 4.015 3.960 -0.003 0.000 0.215 103 G C 1.445 176.251 174.900 -0.158 0.000 1.147 103 G CA 0.863 45.888 45.100 -0.126 0.000 0.802 103 G HN 0.451 nan 8.290 nan 0.000 0.535 104 L N 0.557 121.559 121.223 -0.369 0.000 2.109 104 L HA 0.439 4.777 4.340 -0.003 0.000 0.207 104 L C 1.368 178.126 176.870 -0.185 0.000 1.086 104 L CA 1.795 56.419 54.840 -0.361 0.000 0.760 104 L CB 0.093 41.822 42.059 -0.549 0.000 0.910 104 L HN 0.164 nan 8.230 nan 0.000 0.437 105 A N 0.174 122.907 122.820 -0.145 0.000 3.158 105 A HA 0.481 4.799 4.320 -0.003 0.000 0.302 105 A C -2.664 174.881 177.584 -0.065 0.000 1.162 105 A CA -0.904 51.083 52.037 -0.084 0.000 0.824 105 A CB -0.287 18.668 19.000 -0.076 0.000 1.322 105 A HN 0.106 nan 8.150 nan 0.000 0.510 106 P HA 0.161 nan 4.420 nan 0.000 0.265 106 P C -0.363 176.918 177.300 -0.032 0.000 1.193 106 P CA 1.015 64.092 63.100 -0.039 0.000 0.765 106 P CB 0.737 32.421 31.700 -0.026 0.000 0.823 107 D N -1.045 119.336 120.400 -0.032 0.000 2.911 107 D HA -0.130 4.508 4.640 -0.003 0.000 0.199 107 D C -0.271 176.014 176.300 -0.025 0.000 1.041 107 D CA 0.767 54.751 54.000 -0.026 0.000 1.013 107 D CB -1.886 38.902 40.800 -0.020 0.000 1.093 107 D HN 0.390 nan 8.370 nan 0.000 0.431 108 c N 1.085 119.668 118.600 -0.030 0.000 2.370 108 c HA 0.758 5.327 4.570 -0.003 0.000 0.354 108 c C 1.106 175.181 174.090 -0.025 0.000 1.218 108 c CA -0.486 55.828 56.329 -0.026 0.000 2.154 108 c CB 1.280 43.773 42.510 -0.028 0.000 2.391 108 c HN 0.453 nan 8.230 nan 0.000 0.540 109 A N 3.483 126.292 122.820 -0.019 0.000 2.506 109 A HA 0.652 4.970 4.320 -0.003 0.000 0.320 109 A C -0.377 177.199 177.584 -0.014 0.000 1.424 109 A CA -0.011 52.015 52.037 -0.019 0.000 1.044 109 A CB -0.356 18.635 19.000 -0.015 0.000 1.140 109 A HN 0.826 nan 8.150 nan 0.000 0.538 110 I N 2.616 123.175 120.570 -0.017 0.000 2.389 110 I HA 0.221 4.389 4.170 -0.003 0.000 0.288 110 I C 0.012 176.118 176.117 -0.019 0.000 0.999 110 I CA -0.360 60.939 61.300 -0.002 0.000 1.129 110 I CB 2.217 40.219 38.000 0.005 0.000 1.288 110 I HN 0.461 nan 8.210 nan 0.000 0.444 111 T N 5.425 119.957 114.554 -0.037 0.000 2.884 111 T HA 0.238 4.586 4.350 -0.003 0.000 0.298 111 T C 0.106 174.723 174.700 -0.138 0.000 0.998 111 T CA -0.381 61.635 62.100 -0.140 0.000 1.124 111 T CB 1.427 70.117 68.868 -0.296 0.000 0.931 111 T HN 0.196 nan 8.240 nan 0.000 0.531 112 V N 5.415 125.253 119.914 -0.127 0.000 2.320 112 V HA 0.157 4.275 4.120 -0.003 0.000 0.265 112 V C 0.502 176.543 176.094 -0.087 0.000 1.048 112 V CA -0.750 61.526 62.300 -0.040 0.000 0.865 112 V CB -0.323 31.490 31.823 -0.016 0.000 1.043 112 V HN 0.832 nan 8.190 nan 0.000 0.474 113 H N 3.619 122.697 119.070 0.014 0.000 2.683 113 H HA 0.501 5.055 4.556 -0.003 0.000 0.339 113 H C 0.488 175.813 175.328 -0.004 0.000 1.081 113 H CA 0.219 56.288 56.048 0.035 0.000 1.432 113 H CB 1.721 31.511 29.762 0.046 0.000 1.462 113 H HN 0.727 nan 8.280 nan 0.000 0.557 114 T N -0.275 114.417 114.554 0.230 0.000 2.816 114 T HA 0.157 4.505 4.350 -0.003 0.000 0.299 114 T C -0.346 174.599 174.700 0.407 0.000 1.230 114 T CA -1.173 61.073 62.100 0.245 0.000 1.007 114 T CB 2.280 71.215 68.868 0.113 0.000 1.289 114 T HN 0.620 nan 8.240 nan 0.000 0.508 115 Q N 0.371 120.423 119.800 0.420 0.000 2.349 115 Q HA 0.403 4.742 4.340 -0.003 0.000 0.287 115 Q C 1.489 177.576 176.000 0.146 0.000 1.044 115 Q CA 0.346 56.298 55.803 0.248 0.000 0.918 115 Q CB 0.657 29.516 28.738 0.203 0.000 1.242 115 Q HN 0.906 nan 8.270 nan 0.000 0.405 116 A N 3.566 126.441 122.820 0.093 0.000 1.902 116 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 116 A C 0.801 178.415 177.584 0.050 0.000 1.181 116 A CA 1.562 53.637 52.037 0.064 0.000 0.623 116 A CB -0.192 18.834 19.000 0.042 0.000 0.818 116 A HN 0.865 nan 8.150 nan 0.000 0.443 117 D N 0.609 121.036 120.400 0.046 0.000 2.470 117 D HA 0.165 4.803 4.640 -0.003 0.000 0.226 117 D C 1.080 177.406 176.300 0.044 0.000 1.196 117 D CA 0.641 54.663 54.000 0.037 0.000 0.979 117 D CB 0.276 41.094 40.800 0.030 0.000 1.059 117 D HN 0.301 nan 8.370 nan 0.000 0.515 118 T N -0.765 113.811 114.554 0.037 0.000 3.215 118 T HA -0.067 4.281 4.350 -0.003 0.000 0.254 118 T C 1.452 176.168 174.700 0.026 0.000 1.149 118 T CA 0.429 62.548 62.100 0.031 0.000 1.042 118 T CB -0.225 68.650 68.868 0.013 0.000 0.966 118 T HN 0.214 nan 8.240 nan 0.000 0.534 119 S N -0.335 115.381 115.700 0.028 0.000 2.556 119 S HA 0.329 4.797 4.470 -0.003 0.000 0.216 119 S C 0.551 175.167 174.600 0.026 0.000 0.970 119 S CA -0.667 57.549 58.200 0.026 0.000 0.912 119 S CB 0.106 63.320 63.200 0.024 0.000 0.790 119 S HN 0.322 nan 8.310 nan 0.000 0.504 120 S N 3.132 118.851 115.700 0.031 0.000 2.566 120 S HA 0.656 5.124 4.470 -0.003 0.000 0.298 120 S C -2.870 171.756 174.600 0.045 0.000 1.083 120 S CA -1.295 56.924 58.200 0.032 0.000 0.978 120 S CB 1.824 65.042 63.200 0.030 0.000 1.073 120 S HN 0.279 nan 8.310 nan 0.000 0.491 121 P HA 0.168 nan 4.420 nan 0.000 0.272 121 P C -1.169 176.192 177.300 0.102 0.000 1.230 121 P CA -0.230 62.910 63.100 0.067 0.000 0.788 121 P CB 0.447 32.179 31.700 0.054 0.000 0.949 122 D N 2.513 123.012 120.400 0.166 0.000 2.359 122 D HA 0.133 4.771 4.640 -0.003 0.000 0.230 122 D C -1.312 175.139 176.300 0.251 0.000 1.118 122 D CA -2.532 51.613 54.000 0.242 0.000 0.844 122 D CB 0.901 41.938 40.800 0.394 0.000 1.059 122 D HN 0.143 nan 8.370 nan 0.000 0.493 123 P HA -0.158 nan 4.420 nan 0.000 0.223 123 P C 1.758 179.104 177.300 0.077 0.000 1.144 123 P CA 0.160 63.318 63.100 0.097 0.000 0.783 123 P CB 0.496 32.223 31.700 0.044 0.000 0.771 124 L N -1.037 120.233 121.223 0.079 0.000 2.042 124 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 124 L C 1.993 178.710 176.870 -0.254 0.000 1.076 124 L CA 2.040 56.813 54.840 -0.111 0.000 0.749 124 L CB -0.932 41.028 42.059 -0.165 0.000 0.893 124 L HN -0.086 nan 8.230 nan 0.000 0.432 125 F N -0.414 119.588 119.950 0.087 0.000 2.710 125 F HA 0.070 4.595 4.527 -0.003 0.000 0.298 125 F C 0.664 176.503 175.800 0.066 0.000 1.137 125 F CA 0.147 58.205 58.000 0.096 0.000 1.444 125 F CB 0.058 39.150 39.000 0.153 0.000 1.111 125 F HN 0.253 nan 8.300 nan 0.000 0.580 126 N N -0.450 118.346 118.700 0.160 0.000 3.547 126 N HA 0.048 4.786 4.740 -0.003 0.000 0.203 126 N C -2.412 173.128 175.510 0.051 0.000 1.410 126 N CA -1.015 52.086 53.050 0.084 0.000 0.811 126 N CB 0.793 39.324 38.487 0.073 0.000 1.665 126 N HN -0.251 nan 8.380 nan 0.000 0.686 127 P HA -0.049 nan 4.420 nan 0.000 0.226 127 P C 1.352 178.653 177.300 0.002 0.000 1.153 127 P CA 0.546 63.651 63.100 0.009 0.000 0.777 127 P CB 0.660 32.355 31.700 -0.008 0.000 0.794 128 L N -0.460 120.761 121.223 -0.002 0.000 2.093 128 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 128 L C 2.783 179.649 176.870 -0.007 0.000 1.085 128 L CA 1.271 56.104 54.840 -0.011 0.000 0.755 128 L CB -0.990 41.057 42.059 -0.020 0.000 0.904 128 L HN -0.063 nan 8.230 nan 0.000 0.435 129 K N 0.719 121.120 120.400 0.001 0.000 2.032 129 K HA -0.185 4.134 4.320 -0.003 0.000 0.209 129 K C 1.950 178.554 176.600 0.006 0.000 1.048 129 K CA 2.162 58.451 56.287 0.004 0.000 0.927 129 K CB -0.476 32.033 32.500 0.015 0.000 0.712 129 K HN 0.401 nan 8.250 nan 0.000 0.441 130 T N -3.665 110.896 114.554 0.012 0.000 3.107 130 T HA 0.243 4.591 4.350 -0.003 0.000 0.249 130 T C 1.070 175.771 174.700 0.002 0.000 1.096 130 T CA 0.323 62.430 62.100 0.010 0.000 1.012 130 T CB 0.041 68.920 68.868 0.018 0.000 0.977 130 T HN 0.373 nan 8.240 nan 0.000 0.527 131 G N 0.627 109.425 108.800 -0.003 0.000 2.147 131 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.244 131 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.244 131 G C 0.735 175.630 174.900 -0.009 0.000 1.005 131 G CA 0.126 45.221 45.100 -0.007 0.000 0.713 131 G HN 0.509 nan 8.290 nan 0.000 0.515 132 V N -0.543 119.366 119.914 -0.009 0.000 2.427 132 V HA 0.024 4.142 4.120 -0.003 0.000 0.248 132 V C 1.918 178.002 176.094 -0.016 0.000 1.051 132 V CA 1.890 64.183 62.300 -0.012 0.000 1.048 132 V CB -0.575 31.241 31.823 -0.012 0.000 0.666 132 V HN 1.507 nan 8.190 nan 0.000 0.456 133 c N -2.083 116.507 118.600 -0.017 0.000 3.332 133 c HA 0.767 5.336 4.570 -0.003 0.000 0.329 133 c C -0.992 173.086 174.090 -0.020 0.000 1.434 133 c CA -1.087 55.230 56.329 -0.020 0.000 1.314 133 c CB 1.529 44.025 42.510 -0.023 0.000 1.664 133 c HN 0.403 nan 8.230 nan 0.000 0.457 134 Q N 0.347 120.133 119.800 -0.022 0.000 2.458 134 Q HA 0.727 5.065 4.340 -0.003 0.000 0.282 134 Q C -1.197 174.786 176.000 -0.028 0.000 1.106 134 Q CA -0.718 55.070 55.803 -0.024 0.000 0.814 134 Q CB 2.266 30.991 28.738 -0.022 0.000 1.425 134 Q HN 0.684 nan 8.270 nan 0.000 0.437 135 L N 0.638 121.843 121.223 -0.031 0.000 2.399 135 L HA 0.304 4.642 4.340 -0.003 0.000 0.266 135 L C -0.274 176.576 176.870 -0.033 0.000 1.114 135 L CA -0.480 54.339 54.840 -0.035 0.000 0.804 135 L CB 0.771 42.805 42.059 -0.042 0.000 1.146 135 L HN 0.647 nan 8.230 nan 0.000 0.451 136 D N 0.658 121.038 120.400 -0.034 0.000 2.380 136 D HA 0.104 4.742 4.640 -0.003 0.000 0.230 136 D C 0.998 177.278 176.300 -0.033 0.000 1.154 136 D CA -0.039 53.942 54.000 -0.030 0.000 0.859 136 D CB 0.484 41.266 40.800 -0.029 0.000 1.045 136 D HN 0.402 nan 8.370 nan 0.000 0.495 137 N N 2.824 121.505 118.700 -0.031 0.000 2.060 137 N HA -0.291 4.447 4.740 -0.003 0.000 0.195 137 N C 1.533 177.024 175.510 -0.033 0.000 1.028 137 N CA 1.242 54.273 53.050 -0.033 0.000 0.861 137 N CB 0.014 38.483 38.487 -0.029 0.000 1.029 137 N HN 0.498 nan 8.380 nan 0.000 0.428 138 A N 1.359 124.162 122.820 -0.028 0.000 1.873 138 A HA -0.175 4.144 4.320 -0.003 0.000 0.215 138 A C 1.978 179.545 177.584 -0.029 0.000 1.186 138 A CA 1.382 53.404 52.037 -0.026 0.000 0.616 138 A CB -0.880 18.107 19.000 -0.021 0.000 0.823 138 A HN 0.404 nan 8.150 nan 0.000 0.442 139 N N -0.345 118.336 118.700 -0.030 0.000 2.188 139 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 139 N C 1.615 177.100 175.510 -0.042 0.000 1.018 139 N CA 1.324 54.354 53.050 -0.033 0.000 0.858 139 N CB -0.054 38.415 38.487 -0.031 0.000 0.989 139 N HN 0.214 nan 8.380 nan 0.000 0.426 140 V N 0.613 120.499 119.914 -0.047 0.000 2.358 140 V HA -0.181 3.937 4.120 -0.003 0.000 0.246 140 V C 2.196 178.251 176.094 -0.065 0.000 1.047 140 V CA 1.750 64.014 62.300 -0.060 0.000 1.035 140 V CB -0.674 31.112 31.823 -0.062 0.000 0.658 140 V HN 0.429 nan 8.190 nan 0.000 0.452 141 T N -0.416 114.106 114.554 -0.053 0.000 2.708 141 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 141 T C 1.677 176.349 174.700 -0.047 0.000 1.037 141 T CA 1.712 63.782 62.100 -0.051 0.000 1.146 141 T CB -0.361 68.484 68.868 -0.039 0.000 0.865 141 T HN 0.469 nan 8.240 nan 0.000 0.435 142 D N 1.235 121.612 120.400 -0.038 0.000 2.117 142 D HA -0.008 4.631 4.640 -0.003 0.000 0.197 142 D C 2.378 178.656 176.300 -0.037 0.000 0.987 142 D CA 1.216 55.197 54.000 -0.030 0.000 0.829 142 D CB -0.435 40.352 40.800 -0.023 0.000 0.961 142 D HN 0.392 nan 8.370 nan 0.000 0.460 143 A N 0.885 123.676 122.820 -0.049 0.000 1.877 143 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 143 A C 2.390 179.924 177.584 -0.084 0.000 1.186 143 A CA 0.944 52.944 52.037 -0.061 0.000 0.620 143 A CB -0.671 18.287 19.000 -0.069 0.000 0.822 143 A HN 0.187 nan 8.150 nan 0.000 0.443 144 I N -0.983 119.526 120.570 -0.102 0.000 2.286 144 I HA -0.182 3.986 4.170 -0.003 0.000 0.245 144 I C 2.227 178.280 176.117 -0.106 0.000 1.104 144 I CA 0.667 61.883 61.300 -0.140 0.000 1.397 144 I CB -0.298 37.610 38.000 -0.153 0.000 1.072 144 I HN 0.208 nan 8.210 nan 0.000 0.417 145 L N 0.268 121.451 121.223 -0.067 0.000 2.083 145 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 145 L C 2.728 179.600 176.870 0.003 0.000 1.083 145 L CA 1.633 56.454 54.840 -0.031 0.000 0.752 145 L CB -1.043 41.006 42.059 -0.018 0.000 0.899 145 L HN 0.147 nan 8.230 nan 0.000 0.433 146 S N -0.669 115.028 115.700 -0.005 0.000 2.355 146 S HA -0.155 4.313 4.470 -0.003 0.000 0.222 146 S C 2.058 176.686 174.600 0.047 0.000 1.031 146 S CA 0.907 59.119 58.200 0.019 0.000 0.993 146 S CB -0.049 63.154 63.200 0.004 0.000 0.859 146 S HN 0.424 nan 8.310 nan 0.000 0.453 147 R N 0.854 121.365 120.500 0.018 0.000 2.189 147 R HA 0.068 4.406 4.340 -0.003 0.000 0.223 147 R C 2.148 178.594 176.300 0.243 0.000 1.092 147 R CA 1.020 57.170 56.100 0.083 0.000 0.989 147 R CB -0.435 29.785 30.300 -0.133 0.000 0.876 147 R HN 0.437 nan 8.270 nan 0.000 0.457 148 A N 0.588 123.504 122.820 0.160 0.000 2.208 148 A HA 0.236 4.554 4.320 -0.003 0.000 0.209 148 A C 1.504 179.298 177.584 0.349 0.000 1.161 148 A CA 0.813 53.028 52.037 0.298 0.000 0.782 148 A CB 0.017 19.044 19.000 0.045 0.000 0.816 148 A HN 0.451 nan 8.150 nan 0.000 0.477 149 G N -3.201 105.724 108.800 0.209 0.000 2.144 149 G HA2 0.202 4.160 3.960 -0.003 0.000 0.218 149 G HA3 0.202 4.160 3.960 -0.003 0.000 0.218 149 G C 1.354 176.338 174.900 0.140 0.000 0.988 149 G CA 0.769 45.966 45.100 0.161 0.000 0.659 149 G HN 2.020 nan 8.290 nan 0.000 0.522 150 G N -1.813 107.055 108.800 0.114 0.000 2.541 150 G HA2 0.344 4.302 3.960 -0.003 0.000 0.201 150 G HA3 0.344 4.302 3.960 -0.003 0.000 0.201 150 G C 0.564 175.508 174.900 0.074 0.000 1.026 150 G CA 1.299 46.449 45.100 0.083 0.000 0.687 150 G HN 2.641 nan 8.290 nan 0.000 0.492 151 S N -0.806 114.956 115.700 0.103 0.000 2.588 151 S HA 0.684 5.153 4.470 -0.003 0.000 0.269 151 S C 0.714 175.389 174.600 0.125 0.000 1.157 151 S CA -0.203 58.046 58.200 0.082 0.000 0.824 151 S CB 0.916 64.156 63.200 0.068 0.000 1.126 151 S HN 0.421 nan 8.310 nan 0.000 0.464 152 I N 1.181 121.806 120.570 0.090 0.000 2.546 152 I HA 0.003 4.171 4.170 -0.003 0.000 0.255 152 I C 2.778 179.011 176.117 0.193 0.000 1.163 152 I CA 1.636 63.016 61.300 0.133 0.000 1.457 152 I CB -2.102 35.931 38.000 0.056 0.000 1.092 152 I HN 0.868 nan 8.210 nan 0.000 0.434 153 A N 0.925 123.815 122.820 0.116 0.000 1.877 153 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 153 A C 2.017 179.658 177.584 0.095 0.000 1.186 153 A CA 1.827 53.911 52.037 0.079 0.000 0.620 153 A CB -0.525 18.498 19.000 0.038 0.000 0.822 153 A HN 0.325 nan 8.150 nan 0.000 0.443 154 D N -1.090 119.389 120.400 0.132 0.000 2.117 154 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 154 D C 1.650 178.121 176.300 0.286 0.000 0.987 154 D CA 1.249 55.341 54.000 0.153 0.000 0.829 154 D CB -0.484 40.448 40.800 0.219 0.000 0.961 154 D HN 0.450 nan 8.370 nan 0.000 0.460 155 F N 1.406 121.464 119.950 0.179 0.000 2.091 155 F HA -0.254 4.271 4.527 -0.003 0.000 0.299 155 F C 2.563 178.490 175.800 0.212 0.000 1.103 155 F CA 1.800 59.923 58.000 0.205 0.000 1.228 155 F CB -0.519 38.579 39.000 0.162 0.000 0.984 155 F HN -0.117 nan 8.300 nan 0.000 0.477 156 T N -0.633 114.099 114.554 0.297 0.000 2.857 156 T HA -0.029 4.319 4.350 -0.003 0.000 0.266 156 T C 2.125 176.870 174.700 0.075 0.000 1.048 156 T CA 1.346 63.575 62.100 0.215 0.000 1.139 156 T CB -0.980 67.962 68.868 0.123 0.000 0.874 156 T HN 0.422 nan 8.240 nan 0.000 0.455 157 G N 0.279 109.076 108.800 -0.005 0.000 2.418 157 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.217 157 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.217 157 G C 1.396 176.215 174.900 -0.135 0.000 1.158 157 G CA 0.574 45.609 45.100 -0.109 0.000 0.771 157 G HN 0.585 nan 8.290 nan 0.000 0.545 158 H N 0.180 119.240 119.070 -0.016 0.000 2.563 158 H HA 0.132 4.686 4.556 -0.003 0.000 0.272 158 H C 1.431 176.720 175.328 -0.065 0.000 1.005 158 H CA 0.614 56.635 56.048 -0.045 0.000 1.171 158 H CB 0.368 30.085 29.762 -0.075 0.000 1.351 158 H HN 0.341 nan 8.280 nan 0.000 0.602 159 R N 0.371 120.904 120.500 0.055 0.000 2.662 159 R HA 0.090 4.428 4.340 -0.003 0.000 0.396 159 R C 1.184 177.591 176.300 0.177 0.000 1.096 159 R CA -0.167 55.957 56.100 0.040 0.000 1.081 159 R CB 0.681 30.927 30.300 -0.091 0.000 1.382 159 R HN 0.065 nan 8.270 nan 0.000 0.580 160 Q N 0.278 120.177 119.800 0.164 0.000 2.181 160 Q HA -0.115 4.223 4.340 -0.003 0.000 0.205 160 Q C 1.434 177.525 176.000 0.151 0.000 0.980 160 Q CA 1.814 57.730 55.803 0.188 0.000 0.862 160 Q CB -0.111 28.678 28.738 0.085 0.000 0.905 160 Q HN 0.272 nan 8.270 nan 0.000 0.429 161 T N 1.221 115.828 114.554 0.087 0.000 2.635 161 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 161 T C 1.860 176.589 174.700 0.049 0.000 1.040 161 T CA 1.802 63.940 62.100 0.063 0.000 1.156 161 T CB -0.306 68.587 68.868 0.043 0.000 0.863 161 T HN 0.446 nan 8.240 nan 0.000 0.430 162 A N 0.631 123.450 122.820 -0.001 0.000 1.898 162 A HA 0.073 4.391 4.320 -0.003 0.000 0.216 162 A C 2.003 179.549 177.584 -0.063 0.000 1.181 162 A CA 1.090 53.081 52.037 -0.077 0.000 0.620 162 A CB -0.941 17.945 19.000 -0.190 0.000 0.819 162 A HN 0.421 nan 8.150 nan 0.000 0.442 163 F N 0.152 120.108 119.950 0.010 0.000 2.171 163 F HA -0.110 4.416 4.527 -0.003 0.000 0.300 163 F C 2.582 178.386 175.800 0.006 0.000 1.090 163 F CA 1.576 59.579 58.000 0.005 0.000 1.293 163 F CB -0.238 38.758 39.000 -0.006 0.000 1.013 163 F HN 0.125 nan 8.300 nan 0.000 0.486 164 R N -0.308 120.310 120.500 0.198 0.000 2.075 164 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 164 R C 2.069 178.428 176.300 0.100 0.000 1.126 164 R CA 1.404 57.584 56.100 0.133 0.000 0.963 164 R CB -0.452 29.911 30.300 0.104 0.000 0.858 164 R HN 0.157 nan 8.270 nan 0.000 0.435 165 E N 1.236 121.480 120.200 0.074 0.000 2.085 165 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 165 E C 1.758 178.389 176.600 0.052 0.000 0.994 165 E CA 0.949 57.375 56.400 0.044 0.000 0.801 165 E CB -0.187 29.523 29.700 0.017 0.000 0.743 165 E HN 0.125 nan 8.360 nan 0.000 0.453 166 L N 0.967 122.237 121.223 0.078 0.000 2.027 166 L HA -0.117 4.221 4.340 -0.003 0.000 0.206 166 L C 1.863 178.821 176.870 0.145 0.000 1.074 166 L CA 1.989 56.907 54.840 0.131 0.000 0.745 166 L CB -0.607 41.534 42.059 0.137 0.000 0.898 166 L HN 0.147 nan 8.230 nan 0.000 0.433 167 E N -0.722 119.548 120.200 0.116 0.000 2.058 167 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 167 E C 2.307 179.010 176.600 0.172 0.000 0.997 167 E CA 1.128 57.611 56.400 0.137 0.000 0.801 167 E CB -0.290 29.505 29.700 0.159 0.000 0.746 167 E HN 0.320 nan 8.360 nan 0.000 0.450 168 R N 0.953 121.523 120.500 0.116 0.000 2.094 168 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 168 R C 2.257 178.592 176.300 0.058 0.000 1.137 168 R CA 1.427 57.571 56.100 0.075 0.000 0.943 168 R CB -0.673 29.652 30.300 0.042 0.000 0.850 168 R HN 0.130 nan 8.270 nan 0.000 0.433 169 V N 1.380 121.321 119.914 0.046 0.000 2.469 169 V HA -0.227 3.891 4.120 -0.003 0.000 0.251 169 V C 2.337 178.528 176.094 0.160 0.000 1.064 169 V CA 1.509 63.817 62.300 0.014 0.000 1.066 169 V CB -0.352 31.396 31.823 -0.126 0.000 0.667 169 V HN 0.289 nan 8.190 nan 0.000 0.461 170 L N -0.224 121.126 121.223 0.212 0.000 2.446 170 L HA 0.153 4.491 4.340 -0.003 0.000 0.219 170 L C 1.197 178.081 176.870 0.023 0.000 1.116 170 L CA 0.542 55.502 54.840 0.200 0.000 0.844 170 L CB -0.406 41.837 42.059 0.307 0.000 0.970 170 L HN 0.537 nan 8.230 nan 0.000 0.457 171 N N -0.658 118.081 118.700 0.065 0.000 2.727 171 N HA -0.302 4.436 4.740 -0.003 0.000 0.251 171 N C 0.605 176.156 175.510 0.069 0.000 1.040 171 N CA 0.227 53.287 53.050 0.016 0.000 0.712 171 N CB -1.446 36.982 38.487 -0.098 0.000 0.912 171 N HN 0.233 nan 8.380 nan 0.000 0.545 172 F N 1.888 121.836 119.950 -0.004 0.000 2.091 172 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 172 F C -0.492 175.310 175.800 0.003 0.000 1.103 172 F CA 2.036 60.048 58.000 0.020 0.000 1.228 172 F CB -1.070 37.968 39.000 0.063 0.000 0.984 172 F HN 0.293 nan 8.300 nan 0.000 0.477 173 P HA -0.198 nan 4.420 nan 0.000 0.222 173 P C 0.822 178.004 177.300 -0.197 0.000 1.142 173 P CA 1.385 64.365 63.100 -0.201 0.000 0.788 173 P CB -0.110 31.552 31.700 -0.063 0.000 0.767 174 Q N -0.163 119.543 119.800 -0.157 0.000 2.198 174 Q HA 0.127 4.466 4.340 -0.003 0.000 0.209 174 Q C 0.716 176.633 176.000 -0.138 0.000 0.848 174 Q CA 0.075 55.799 55.803 -0.133 0.000 0.974 174 Q CB 0.455 29.129 28.738 -0.106 0.000 1.115 174 Q HN 0.318 nan 8.270 nan 0.000 0.494 175 S N -0.645 114.947 115.700 -0.179 0.000 2.672 175 S HA 0.319 4.787 4.470 -0.003 0.000 0.276 175 S C 1.048 175.576 174.600 -0.120 0.000 1.207 175 S CA -0.666 57.463 58.200 -0.119 0.000 1.002 175 S CB 1.047 64.221 63.200 -0.044 0.000 0.998 175 S HN 0.043 nan 8.310 nan 0.000 0.542 176 N N 0.177 118.847 118.700 -0.050 0.000 2.272 176 N HA -0.104 4.634 4.740 -0.003 0.000 0.185 176 N C 1.369 176.854 175.510 -0.042 0.000 1.014 176 N CA 0.767 53.797 53.050 -0.034 0.000 0.870 176 N CB -0.772 37.718 38.487 0.005 0.000 0.975 176 N HN 0.566 nan 8.380 nan 0.000 0.433 177 L N 0.392 121.594 121.223 -0.035 0.000 2.141 177 L HA -0.052 4.286 4.340 -0.003 0.000 0.209 177 L C 2.165 178.961 176.870 -0.124 0.000 1.094 177 L CA 1.270 56.099 54.840 -0.018 0.000 0.763 177 L CB -0.330 41.802 42.059 0.123 0.000 0.908 177 L HN 0.129 nan 8.230 nan 0.000 0.437 178 c N -1.630 116.792 118.600 -0.297 0.000 2.522 178 c HA 0.027 4.595 4.570 -0.003 0.000 0.280 178 c C 2.570 176.559 174.090 -0.169 0.000 1.303 178 c CA -0.038 56.105 56.329 -0.309 0.000 1.709 178 c CB -0.652 41.556 42.510 -0.502 0.000 2.071 178 c HN 0.469 nan 8.230 nan 0.000 0.492 179 L N 0.854 121.989 121.223 -0.148 0.000 1.943 179 L HA -0.183 4.155 4.340 -0.003 0.000 0.215 179 L C 1.954 178.786 176.870 -0.064 0.000 1.074 179 L CA 1.664 56.448 54.840 -0.094 0.000 0.759 179 L CB -0.809 41.202 42.059 -0.080 0.000 0.888 179 L HN 0.323 nan 8.230 nan 0.000 0.433 180 K N 0.367 120.736 120.400 -0.051 0.000 2.699 180 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 180 K C 0.773 177.358 176.600 -0.025 0.000 1.008 180 K CA -0.137 56.132 56.287 -0.030 0.000 1.100 180 K CB -0.294 32.196 32.500 -0.017 0.000 0.878 180 K HN 0.204 nan 8.250 nan 0.000 0.496 188 c N 3.182 121.802 118.600 0.035 0.000 2.256 188 c HA 0.796 5.364 4.570 -0.003 0.000 0.333 188 c C 0.421 174.628 174.090 0.195 0.000 1.183 188 c CA 0.042 56.407 56.329 0.061 0.000 1.692 188 c CB -0.820 41.654 42.510 -0.060 0.000 2.274 188 c HN 0.529 nan 8.230 nan 0.000 0.509 189 S N 4.303 120.124 115.700 0.202 0.000 2.482 189 S HA 0.441 4.910 4.470 -0.003 0.000 0.303 189 S C 0.570 175.282 174.600 0.185 0.000 1.091 189 S CA -0.760 57.549 58.200 0.182 0.000 1.057 189 S CB 1.181 64.411 63.200 0.050 0.000 1.031 189 S HN 0.791 nan 8.310 nan 0.000 0.485 190 L N 5.294 126.522 121.223 0.008 0.000 2.056 190 L HA 0.024 4.362 4.340 -0.003 0.000 0.207 190 L C 2.626 179.376 176.870 -0.200 0.000 1.078 190 L CA 2.872 57.573 54.840 -0.232 0.000 0.749 190 L CB -1.211 40.574 42.059 -0.457 0.000 0.901 190 L HN 0.958 nan 8.230 nan 0.000 0.433 191 T N -4.355 109.995 114.554 -0.340 0.000 3.035 191 T HA -0.110 4.239 4.350 -0.003 0.000 0.268 191 T C 1.766 176.364 174.700 -0.171 0.000 1.109 191 T CA 0.710 62.574 62.100 -0.393 0.000 1.119 191 T CB -0.214 68.278 68.868 -0.627 0.000 0.900 191 T HN 0.379 nan 8.240 nan 0.000 0.503 192 Q N 0.572 120.317 119.800 -0.092 0.000 2.163 192 Q HA 0.264 4.602 4.340 -0.003 0.000 0.198 192 Q C 2.705 178.710 176.000 0.009 0.000 0.954 192 Q CA 1.341 57.126 55.803 -0.029 0.000 0.851 192 Q CB -0.365 28.372 28.738 -0.001 0.000 0.928 192 Q HN 0.704 nan 8.270 nan 0.000 0.459 193 A N 0.191 123.040 122.820 0.048 0.000 1.968 193 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 193 A C 0.960 178.581 177.584 0.061 0.000 1.169 193 A CA 0.797 52.887 52.037 0.088 0.000 0.638 193 A CB 0.227 19.350 19.000 0.205 0.000 0.812 193 A HN 0.190 nan 8.150 nan 0.000 0.446 194 L N 1.319 122.560 121.223 0.029 0.000 2.502 194 L HA 0.304 4.642 4.340 -0.003 0.000 0.247 194 L C -2.692 174.177 176.870 -0.001 0.000 1.180 194 L CA -2.269 52.586 54.840 0.024 0.000 0.956 194 L CB 0.196 42.276 42.059 0.035 0.000 1.282 194 L HN 0.094 nan 8.230 nan 0.000 0.470 195 P HA 0.007 nan 4.420 nan 0.000 0.264 195 P C -0.135 177.168 177.300 0.006 0.000 1.179 195 P CA 0.317 63.413 63.100 -0.006 0.000 0.763 195 P CB 0.952 32.652 31.700 -0.000 0.000 0.806 196 S N 2.064 117.770 115.700 0.011 0.000 2.451 196 S HA 0.361 4.829 4.470 -0.003 0.000 0.301 196 S C -0.154 174.457 174.600 0.019 0.000 1.116 196 S CA -0.594 57.622 58.200 0.027 0.000 1.093 196 S CB 1.185 64.422 63.200 0.061 0.000 1.017 196 S HN 0.405 nan 8.310 nan 0.000 0.482 197 E N 1.041 121.246 120.200 0.008 0.000 2.312 197 E HA 0.435 4.783 4.350 -0.003 0.000 0.267 197 E C -1.376 175.211 176.600 -0.021 0.000 0.894 197 E CA -0.973 55.424 56.400 -0.005 0.000 0.773 197 E CB 1.940 31.636 29.700 -0.005 0.000 1.241 197 E HN 0.308 nan 8.360 nan 0.000 0.432 198 L N 2.214 123.417 121.223 -0.033 0.000 2.276 198 L HA 0.311 4.649 4.340 -0.003 0.000 0.286 198 L C -1.094 175.750 176.870 -0.044 0.000 1.061 198 L CA -0.228 54.581 54.840 -0.052 0.000 0.807 198 L CB 0.408 42.427 42.059 -0.066 0.000 1.177 198 L HN 0.240 nan 8.230 nan 0.000 0.429 199 K N 5.254 125.625 120.400 -0.048 0.000 2.367 199 K HA 0.503 4.821 4.320 -0.003 0.000 0.263 199 K C -1.345 175.225 176.600 -0.050 0.000 1.000 199 K CA -0.472 55.790 56.287 -0.042 0.000 0.891 199 K CB 1.876 34.354 32.500 -0.036 0.000 1.117 199 K HN 0.421 nan 8.250 nan 0.000 0.443 200 V N 2.333 122.219 119.914 -0.046 0.000 2.448 200 V HA 0.461 4.579 4.120 -0.003 0.000 0.295 200 V C 0.042 176.112 176.094 -0.040 0.000 1.025 200 V CA -0.598 61.673 62.300 -0.049 0.000 0.859 200 V CB 1.638 33.431 31.823 -0.050 0.000 0.988 200 V HN 0.901 nan 8.190 nan 0.000 0.431 201 S N 3.370 119.046 115.700 -0.041 0.000 2.661 201 S HA 0.761 5.229 4.470 -0.003 0.000 0.285 201 S C 0.910 175.489 174.600 -0.034 0.000 1.138 201 S CA -0.046 58.134 58.200 -0.034 0.000 0.855 201 S CB 2.000 65.181 63.200 -0.031 0.000 1.136 201 S HN 1.042 nan 8.310 nan 0.000 0.484 202 A N 0.824 123.627 122.820 -0.029 0.000 2.024 202 A HA -0.080 4.238 4.320 -0.003 0.000 0.220 202 A C 1.451 179.017 177.584 -0.030 0.000 1.164 202 A CA 2.005 54.025 52.037 -0.028 0.000 0.643 202 A CB -0.924 18.062 19.000 -0.023 0.000 0.806 202 A HN 0.947 nan 8.150 nan 0.000 0.451 203 D N -2.816 117.566 120.400 -0.030 0.000 2.433 203 D HA 0.217 4.855 4.640 -0.003 0.000 0.211 203 D C 0.029 176.307 176.300 -0.037 0.000 1.114 203 D CA -0.059 53.923 54.000 -0.030 0.000 0.837 203 D CB -0.254 40.532 40.800 -0.023 0.000 0.984 203 D HN 0.291 nan 8.370 nan 0.000 0.505 204 N N -0.353 118.321 118.700 -0.043 0.000 3.043 204 N HA 0.402 5.140 4.740 -0.003 0.000 0.243 204 N C -1.984 173.488 175.510 -0.063 0.000 1.347 204 N CA -0.637 52.380 53.050 -0.054 0.000 0.896 204 N CB 2.225 40.681 38.487 -0.050 0.000 1.501 204 N HN -0.070 nan 8.380 nan 0.000 0.504 205 V N -0.408 119.458 119.914 -0.079 0.000 2.760 205 V HA 1.001 5.120 4.120 -0.003 0.000 0.309 205 V C -0.519 175.515 176.094 -0.100 0.000 1.077 205 V CA -0.561 61.685 62.300 -0.089 0.000 0.910 205 V CB 1.089 32.849 31.823 -0.105 0.000 1.008 205 V HN 0.858 nan 8.190 nan 0.000 0.424 206 S N 3.961 119.608 115.700 -0.088 0.000 2.596 206 S HA 0.871 5.339 4.470 -0.003 0.000 0.270 206 S C -1.265 173.291 174.600 -0.072 0.000 1.155 206 S CA -0.974 57.175 58.200 -0.084 0.000 0.827 206 S CB 1.840 65.001 63.200 -0.064 0.000 1.130 206 S HN 0.902 nan 8.310 nan 0.000 0.467 207 L N 1.643 122.830 121.223 -0.059 0.000 2.342 207 L HA 0.748 5.086 4.340 -0.003 0.000 0.271 207 L C 0.480 177.345 176.870 -0.008 0.000 1.008 207 L CA -0.574 54.243 54.840 -0.038 0.000 0.818 207 L CB 2.517 44.554 42.059 -0.036 0.000 1.296 207 L HN 1.096 nan 8.230 nan 0.000 0.427 208 T N -1.282 113.274 114.554 0.003 0.000 2.870 208 T HA 0.832 5.180 4.350 -0.003 0.000 0.277 208 T C 0.539 175.260 174.700 0.035 0.000 1.000 208 T CA 0.027 62.136 62.100 0.015 0.000 0.982 208 T CB 1.652 70.524 68.868 0.007 0.000 1.249 208 T HN 1.007 nan 8.240 nan 0.000 0.589 209 G N 0.569 109.391 108.800 0.036 0.000 2.564 209 G HA2 0.001 3.959 3.960 -0.003 0.000 0.273 209 G HA3 0.001 3.959 3.960 -0.003 0.000 0.273 209 G C 1.166 176.109 174.900 0.073 0.000 1.242 209 G CA 0.958 46.084 45.100 0.045 0.000 0.951 209 G HN 1.702 nan 8.290 nan 0.000 0.564 210 A N -1.267 121.593 122.820 0.067 0.000 1.873 210 A HA 0.070 4.388 4.320 -0.003 0.000 0.218 210 A C 2.841 180.606 177.584 0.300 0.000 1.193 210 A CA 3.998 56.108 52.037 0.122 0.000 0.629 210 A CB -0.938 18.023 19.000 -0.064 0.000 0.826 210 A HN 1.612 nan 8.150 nan 0.000 0.447 211 V N -0.419 119.687 119.914 0.321 0.000 2.252 211 V HA -0.273 3.846 4.120 -0.003 0.000 0.249 211 V C 2.819 179.050 176.094 0.229 0.000 1.056 211 V CA 2.556 65.081 62.300 0.376 0.000 1.022 211 V CB -1.084 30.922 31.823 0.305 0.000 0.641 211 V HN 0.674 nan 8.190 nan 0.000 0.445 212 S N -0.727 115.062 115.700 0.149 0.000 2.356 212 S HA -0.144 4.324 4.470 -0.003 0.000 0.223 212 S C 2.012 176.673 174.600 0.101 0.000 1.032 212 S CA 1.601 59.861 58.200 0.101 0.000 1.005 212 S CB -0.358 62.876 63.200 0.056 0.000 0.867 212 S HN 0.440 nan 8.310 nan 0.000 0.449 213 L N 1.387 122.671 121.223 0.103 0.000 2.017 213 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 213 L C 2.627 179.556 176.870 0.098 0.000 1.073 213 L CA 2.207 57.097 54.840 0.083 0.000 0.745 213 L CB -1.626 40.486 42.059 0.089 0.000 0.894 213 L HN 0.450 nan 8.230 nan 0.000 0.432 214 A N -0.945 121.968 122.820 0.155 0.000 1.940 214 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 214 A C 2.532 180.172 177.584 0.095 0.000 1.176 214 A CA 1.986 54.100 52.037 0.128 0.000 0.631 214 A CB -0.828 18.250 19.000 0.131 0.000 0.814 214 A HN 0.565 nan 8.150 nan 0.000 0.446 215 S N -1.146 114.641 115.700 0.144 0.000 2.368 215 S HA -0.183 4.286 4.470 -0.003 0.000 0.225 215 S C 2.093 176.819 174.600 0.211 0.000 1.030 215 S CA 1.732 60.073 58.200 0.236 0.000 0.999 215 S CB -0.395 62.970 63.200 0.276 0.000 0.844 215 S HN 0.590 nan 8.310 nan 0.000 0.459 216 M N 0.012 119.676 119.600 0.107 0.000 2.099 216 M HA -0.040 4.438 4.480 -0.003 0.000 0.262 216 M C 1.808 178.036 176.300 -0.121 0.000 1.067 216 M CA 1.352 56.656 55.300 0.007 0.000 1.124 216 M CB -0.267 32.317 32.600 -0.027 0.000 1.353 216 M HN 0.367 nan 8.290 nan 0.000 0.410 217 L N 0.591 121.736 121.223 -0.129 0.000 2.046 217 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 217 L C 2.825 179.377 176.870 -0.530 0.000 1.077 217 L CA 2.409 57.075 54.840 -0.290 0.000 0.747 217 L CB -1.372 40.641 42.059 -0.076 0.000 0.896 217 L HN 0.520 nan 8.230 nan 0.000 0.432 218 T N -3.783 110.647 114.554 -0.207 0.000 2.867 218 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 218 T C 1.738 176.401 174.700 -0.063 0.000 1.057 218 T CA 1.291 63.370 62.100 -0.035 0.000 1.136 218 T CB -0.332 68.600 68.868 0.107 0.000 0.874 218 T HN 0.450 nan 8.240 nan 0.000 0.466 219 E N 0.892 120.970 120.200 -0.203 0.000 2.072 219 E HA -0.055 4.293 4.350 -0.003 0.000 0.191 219 E C 2.156 178.689 176.600 -0.112 0.000 0.985 219 E CA 0.847 57.085 56.400 -0.271 0.000 0.801 219 E CB -0.326 29.126 29.700 -0.413 0.000 0.750 219 E HN 0.617 nan 8.360 nan 0.000 0.452 220 I N 0.571 121.039 120.570 -0.170 0.000 2.163 220 I HA -0.288 3.881 4.170 -0.003 0.000 0.243 220 I C 1.980 178.196 176.117 0.165 0.000 1.085 220 I CA 0.984 62.239 61.300 -0.075 0.000 1.347 220 I CB -0.362 37.521 38.000 -0.195 0.000 1.044 220 I HN 0.157 nan 8.210 nan 0.000 0.408 221 F N 0.527 120.615 119.950 0.230 0.000 2.095 221 F HA -0.252 4.272 4.527 -0.003 0.000 0.298 221 F C 2.401 178.445 175.800 0.405 0.000 1.104 221 F CA 1.351 59.520 58.000 0.280 0.000 1.232 221 F CB -1.299 37.833 39.000 0.220 0.000 0.987 221 F HN 0.013 nan 8.300 nan 0.000 0.475 222 L N -0.693 120.839 121.223 0.516 0.000 2.079 222 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 222 L C 2.150 179.099 176.870 0.131 0.000 1.081 222 L CA 1.058 56.013 54.840 0.193 0.000 0.752 222 L CB -0.345 41.749 42.059 0.058 0.000 0.896 222 L HN 0.036 nan 8.230 nan 0.000 0.433 223 L N -0.424 120.922 121.223 0.205 0.000 2.093 223 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 223 L C 2.564 179.692 176.870 0.430 0.000 1.085 223 L CA 1.638 56.650 54.840 0.286 0.000 0.755 223 L CB -0.913 41.295 42.059 0.250 0.000 0.904 223 L HN 0.366 nan 8.230 nan 0.000 0.435 224 Q N -1.362 118.699 119.800 0.435 0.000 2.050 224 Q HA -0.282 4.057 4.340 -0.003 0.000 0.202 224 Q C 2.204 178.274 176.000 0.116 0.000 0.980 224 Q CA 1.653 57.605 55.803 0.249 0.000 0.840 224 Q CB -0.165 28.729 28.738 0.260 0.000 0.898 224 Q HN 0.417 nan 8.270 nan 0.000 0.424 225 Q N 0.718 120.618 119.800 0.167 0.000 2.050 225 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 225 Q C 1.900 177.900 176.000 0.000 0.000 0.980 225 Q CA 1.964 57.807 55.803 0.067 0.000 0.840 225 Q CB -0.434 28.253 28.738 -0.085 0.000 0.898 225 Q HN 0.361 nan 8.270 nan 0.000 0.424 226 A N -0.051 122.775 122.820 0.010 0.000 1.972 226 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 226 A C 2.048 179.660 177.584 0.045 0.000 1.169 226 A CA 1.452 53.500 52.037 0.019 0.000 0.635 226 A CB -0.528 18.498 19.000 0.044 0.000 0.810 226 A HN 0.420 nan 8.150 nan 0.000 0.446 227 Q N -1.543 118.293 119.800 0.060 0.000 2.369 227 Q HA 0.025 4.363 4.340 -0.003 0.000 0.206 227 Q C 1.396 177.364 176.000 -0.054 0.000 0.963 227 Q CA 1.063 56.867 55.803 0.002 0.000 0.894 227 Q CB -0.073 28.575 28.738 -0.150 0.000 0.965 227 Q HN 0.993 nan 8.270 nan 0.000 0.475 228 G N 0.269 109.043 108.800 -0.043 0.000 2.157 228 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.239 228 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.239 228 G C 0.202 175.059 174.900 -0.071 0.000 0.982 228 G CA 0.328 45.404 45.100 -0.041 0.000 0.650 228 G HN 0.254 nan 8.290 nan 0.000 0.527 229 M N 2.279 121.805 119.600 -0.124 0.000 2.249 229 M HA 0.258 4.737 4.480 -0.003 0.000 0.340 229 M C -1.329 174.925 176.300 -0.075 0.000 1.166 229 M CA -0.898 54.310 55.300 -0.153 0.000 1.115 229 M CB 0.161 32.604 32.600 -0.263 0.000 1.606 229 M HN 0.092 nan 8.290 nan 0.000 0.448 230 P HA 0.032 nan 4.420 nan 0.000 0.275 230 P C -1.084 176.196 177.300 -0.033 0.000 1.228 230 P CA -0.027 63.054 63.100 -0.032 0.000 0.786 230 P CB 0.368 32.051 31.700 -0.027 0.000 0.927 231 E N -0.297 119.895 120.200 -0.014 0.000 2.272 231 E HA -0.183 4.165 4.350 -0.003 0.000 0.160 231 E C -1.997 174.552 176.600 -0.085 0.000 1.627 231 E CA -0.177 56.206 56.400 -0.029 0.000 0.641 231 E CB -1.758 27.931 29.700 -0.018 0.000 1.060 231 E HN 0.461 nan 8.360 nan 0.000 0.324 232 P HA 0.079 nan 4.420 nan 0.000 0.271 232 P C 0.841 177.946 177.300 -0.325 0.000 1.218 232 P CA 0.908 63.959 63.100 -0.082 0.000 0.780 232 P CB 0.891 32.695 31.700 0.174 0.000 0.901 233 G N 2.177 110.601 108.800 -0.627 0.000 2.198 233 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.260 233 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.260 233 G C 0.089 174.662 174.900 -0.546 0.000 1.025 233 G CA -0.069 44.408 45.100 -1.037 0.000 0.769 233 G HN 0.579 nan 8.290 nan 0.000 0.507 234 W N -1.972 119.227 121.300 -0.167 0.000 5.121 234 W HA -0.213 4.445 4.660 -0.003 0.000 0.372 234 W C 1.496 177.936 176.519 -0.131 0.000 1.394 234 W CA 1.340 58.604 57.345 -0.136 0.000 0.885 234 W CB -2.097 27.267 29.460 -0.160 0.000 2.520 234 W HN 2.128 nan 8.180 nan 0.000 1.455 235 G N -0.629 108.143 108.800 -0.046 0.000 2.166 235 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.260 235 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.260 235 G C 1.069 175.924 174.900 -0.074 0.000 0.986 235 G CA 0.962 46.034 45.100 -0.047 0.000 0.683 235 G HN 0.374 nan 8.290 nan 0.000 0.527 236 R N -0.569 119.863 120.500 -0.113 0.000 2.297 236 R HA 0.392 4.731 4.340 -0.003 0.000 0.197 236 R C 0.987 177.144 176.300 -0.238 0.000 0.943 236 R CA 0.335 56.355 56.100 -0.132 0.000 1.038 236 R CB 0.199 30.450 30.300 -0.082 0.000 0.957 236 R HN 0.530 nan 8.270 nan 0.000 0.484 237 I N 0.898 121.250 120.570 -0.363 0.000 2.337 237 I HA 0.133 4.301 4.170 -0.003 0.000 0.285 237 I C 0.843 176.745 176.117 -0.360 0.000 1.041 237 I CA -0.203 60.769 61.300 -0.548 0.000 1.199 237 I CB 1.755 39.109 38.000 -1.077 0.000 1.370 237 I HN 0.100 nan 8.210 nan 0.000 0.470 238 T N -0.453 113.970 114.554 -0.219 0.000 2.978 238 T HA 0.150 4.498 4.350 -0.003 0.000 0.248 238 T C 0.261 174.976 174.700 0.025 0.000 1.018 238 T CA -0.050 62.012 62.100 -0.063 0.000 1.026 238 T CB 0.054 68.898 68.868 -0.040 0.000 1.032 238 T HN 0.552 nan 8.240 nan 0.000 0.485 239 D N 0.326 120.735 120.400 0.015 0.000 2.493 239 D HA 0.487 5.125 4.640 -0.003 0.000 0.239 239 D C 0.762 177.199 176.300 0.229 0.000 1.049 239 D CA -0.876 53.197 54.000 0.121 0.000 1.008 239 D CB 1.356 42.210 40.800 0.090 0.000 1.398 239 D HN -0.105 nan 8.370 nan 0.000 0.513 240 S N -1.080 114.780 115.700 0.267 0.000 2.399 240 S HA -0.221 4.247 4.470 -0.003 0.000 0.231 240 S C 1.508 176.253 174.600 0.243 0.000 1.022 240 S CA 0.988 59.369 58.200 0.301 0.000 0.983 240 S CB -0.704 62.611 63.200 0.191 0.000 0.803 240 S HN 0.611 nan 8.310 nan 0.000 0.480 241 H N 1.448 120.582 119.070 0.108 0.000 2.387 241 H HA -0.038 4.516 4.556 -0.003 0.000 0.299 241 H C 1.954 177.314 175.328 0.053 0.000 1.090 241 H CA 1.571 57.661 56.048 0.069 0.000 1.332 241 H CB 0.043 29.827 29.762 0.036 0.000 1.386 241 H HN 0.517 nan 8.280 nan 0.000 0.516 242 Q N -0.742 119.096 119.800 0.062 0.000 2.083 242 Q HA -0.150 4.188 4.340 -0.003 0.000 0.198 242 Q C 2.319 178.273 176.000 -0.077 0.000 0.969 242 Q CA 1.257 57.022 55.803 -0.064 0.000 0.838 242 Q CB -0.226 28.418 28.738 -0.157 0.000 0.900 242 Q HN 0.497 nan 8.270 nan 0.000 0.436 243 W N 1.768 123.059 121.300 -0.015 0.000 2.318 243 W HA -0.198 4.461 4.660 -0.002 0.000 0.313 243 W C 1.895 178.396 176.519 -0.030 0.000 1.221 243 W CA 1.147 58.490 57.345 -0.005 0.000 1.266 243 W CB -0.201 29.265 29.460 0.010 0.000 1.150 243 W HN 0.238 nan 8.180 nan 0.000 0.496 244 N N -1.114 117.689 118.700 0.171 0.000 2.142 244 N HA -0.140 4.598 4.740 -0.003 0.000 0.186 244 N C 1.488 176.973 175.510 -0.042 0.000 1.023 244 N CA 1.730 54.803 53.050 0.038 0.000 0.852 244 N CB -0.426 38.042 38.487 -0.032 0.000 0.998 244 N HN 0.023 nan 8.380 nan 0.000 0.424 245 T N 1.681 116.154 114.554 -0.135 0.000 2.746 245 T HA -0.057 4.291 4.350 -0.003 0.000 0.267 245 T C 2.031 176.694 174.700 -0.062 0.000 1.039 245 T CA 0.769 62.784 62.100 -0.142 0.000 1.142 245 T CB -0.202 68.554 68.868 -0.187 0.000 0.866 245 T HN 0.132 nan 8.240 nan 0.000 0.444 246 L N 0.488 121.707 121.223 -0.007 0.000 2.005 246 L HA -0.022 4.316 4.340 -0.003 0.000 0.207 246 L C 2.375 179.291 176.870 0.077 0.000 1.072 246 L CA 0.827 55.696 54.840 0.047 0.000 0.744 246 L CB -0.522 41.601 42.059 0.108 0.000 0.895 246 L HN 0.212 nan 8.230 nan 0.000 0.433 247 L N 0.194 121.493 121.223 0.126 0.000 2.456 247 L HA -0.121 4.217 4.340 -0.003 0.000 0.224 247 L C 2.810 179.731 176.870 0.085 0.000 1.148 247 L CA 1.675 56.593 54.840 0.130 0.000 0.825 247 L CB -1.274 40.869 42.059 0.140 0.000 0.937 247 L HN 0.453 nan 8.230 nan 0.000 0.450 248 S N -0.663 115.047 115.700 0.017 0.000 2.419 248 S HA -0.147 4.321 4.470 -0.003 0.000 0.233 248 S C 1.949 176.534 174.600 -0.025 0.000 1.016 248 S CA 0.736 58.920 58.200 -0.027 0.000 0.974 248 S CB -0.348 62.805 63.200 -0.078 0.000 0.786 248 S HN 0.457 nan 8.310 nan 0.000 0.492 249 L N 0.271 121.471 121.223 -0.038 0.000 2.131 249 L HA 0.034 4.372 4.340 -0.003 0.000 0.206 249 L C 2.834 179.766 176.870 0.103 0.000 1.087 249 L CA 1.568 56.372 54.840 -0.059 0.000 0.767 249 L CB -0.735 41.194 42.059 -0.218 0.000 0.917 249 L HN 0.396 nan 8.230 nan 0.000 0.441 250 H N 0.615 119.707 119.070 0.036 0.000 2.321 250 H HA -0.118 4.436 4.556 -0.003 0.000 0.300 250 H C 2.114 177.522 175.328 0.134 0.000 1.087 250 H CA 1.835 57.935 56.048 0.087 0.000 1.319 250 H CB 0.075 29.848 29.762 0.018 0.000 1.379 250 H HN 0.174 nan 8.280 nan 0.000 0.501 251 N N 0.368 119.086 118.700 0.029 0.000 2.223 251 N HA -0.100 4.638 4.740 -0.003 0.000 0.185 251 N C 1.914 177.494 175.510 0.116 0.000 1.016 251 N CA 1.119 54.156 53.050 -0.022 0.000 0.863 251 N CB -0.500 37.971 38.487 -0.025 0.000 0.983 251 N HN 0.543 nan 8.380 nan 0.000 0.429 252 A N 1.019 123.936 122.820 0.162 0.000 1.930 252 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 252 A C 2.199 180.035 177.584 0.420 0.000 1.175 252 A CA 1.423 53.668 52.037 0.346 0.000 0.627 252 A CB -0.597 18.622 19.000 0.365 0.000 0.815 252 A HN 0.392 nan 8.150 nan 0.000 0.443 253 Q N -1.653 118.313 119.800 0.277 0.000 2.079 253 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 253 Q C 1.669 177.709 176.000 0.067 0.000 0.974 253 Q CA 1.607 57.494 55.803 0.140 0.000 0.840 253 Q CB -0.257 28.555 28.738 0.124 0.000 0.898 253 Q HN 0.546 nan 8.270 nan 0.000 0.430 254 F N -0.211 119.688 119.950 -0.086 0.000 2.171 254 F HA -0.177 4.348 4.527 -0.003 0.000 0.300 254 F C 2.146 177.918 175.800 -0.046 0.000 1.090 254 F CA 1.259 59.197 58.000 -0.102 0.000 1.293 254 F CB -0.754 38.147 39.000 -0.164 0.000 1.013 254 F HN 0.264 nan 8.300 nan 0.000 0.486 255 Y N 0.439 120.780 120.300 0.069 0.000 2.128 255 Y HA -0.245 4.303 4.550 -0.003 0.000 0.284 255 Y C 1.955 177.831 175.900 -0.041 0.000 1.154 255 Y CA 1.713 59.819 58.100 0.009 0.000 1.149 255 Y CB -0.615 37.877 38.460 0.053 0.000 0.976 255 Y HN 0.030 nan 8.280 nan 0.000 0.505 256 L N -0.749 120.330 121.223 -0.239 0.000 2.068 256 L HA -0.136 4.202 4.340 -0.003 0.000 0.204 256 L C 2.326 179.014 176.870 -0.304 0.000 1.076 256 L CA 1.030 55.633 54.840 -0.395 0.000 0.753 256 L CB -0.435 41.400 42.059 -0.374 0.000 0.910 256 L HN 0.261 nan 8.230 nan 0.000 0.439 257 L N -1.286 119.784 121.223 -0.254 0.000 2.307 257 L HA -0.030 4.309 4.340 -0.003 0.000 0.211 257 L C 2.278 178.999 176.870 -0.248 0.000 1.099 257 L CA 0.446 55.135 54.840 -0.251 0.000 0.816 257 L CB -0.203 41.691 42.059 -0.274 0.000 0.952 257 L HN 0.301 nan 8.230 nan 0.000 0.455 258 Q N -0.586 119.062 119.800 -0.254 0.000 2.391 258 Q HA 0.126 4.464 4.340 -0.003 0.000 0.243 258 Q C 2.026 177.971 176.000 -0.093 0.000 0.874 258 Q CA 0.451 56.143 55.803 -0.184 0.000 0.950 258 Q CB 0.606 29.204 28.738 -0.234 0.000 1.103 258 Q HN 0.396 nan 8.270 nan 0.000 0.544 259 R N 0.232 120.670 120.500 -0.105 0.000 2.223 259 R HA 0.154 4.492 4.340 -0.003 0.000 0.198 259 R C 0.250 176.471 176.300 -0.132 0.000 0.984 259 R CA 0.216 56.263 56.100 -0.089 0.000 1.018 259 R CB 0.224 30.481 30.300 -0.071 0.000 0.945 259 R HN 0.000 nan 8.270 nan 0.000 0.479 260 T N 3.350 117.783 114.554 -0.202 0.000 2.822 260 T HA -0.008 4.340 4.350 -0.003 0.000 0.288 260 T C -1.845 172.786 174.700 -0.115 0.000 0.991 260 T CA -0.802 61.182 62.100 -0.193 0.000 1.176 260 T CB 1.043 69.780 68.868 -0.219 0.000 0.951 260 T HN 0.009 nan 8.240 nan 0.000 0.526 261 P HA -0.174 nan 4.420 nan 0.000 0.216 261 P C 1.527 178.794 177.300 -0.054 0.000 1.154 261 P CA 0.983 64.050 63.100 -0.054 0.000 0.865 261 P CB 0.142 31.817 31.700 -0.041 0.000 0.789 262 E N -0.844 119.318 120.200 -0.063 0.000 2.401 262 E HA -0.067 4.282 4.350 -0.003 0.000 0.199 262 E C 1.760 178.324 176.600 -0.060 0.000 1.023 262 E CA 0.855 57.221 56.400 -0.057 0.000 0.859 262 E CB -0.873 28.793 29.700 -0.057 0.000 0.780 262 E HN 0.219 nan 8.360 nan 0.000 0.523 263 V N 1.023 120.894 119.914 -0.072 0.000 2.627 263 V HA 0.091 4.209 4.120 -0.003 0.000 0.239 263 V C 2.374 178.434 176.094 -0.056 0.000 1.077 263 V CA 1.039 63.296 62.300 -0.072 0.000 1.103 263 V CB -0.489 31.276 31.823 -0.097 0.000 0.802 263 V HN 0.269 nan 8.190 nan 0.000 0.482 264 A N 0.494 123.282 122.820 -0.054 0.000 1.917 264 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 264 A C 2.306 179.879 177.584 -0.018 0.000 1.182 264 A CA 1.981 54.001 52.037 -0.028 0.000 0.633 264 A CB -0.547 18.442 19.000 -0.019 0.000 0.819 264 A HN 0.467 nan 8.150 nan 0.000 0.448 265 R N -0.349 120.136 120.500 -0.024 0.000 2.091 265 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 265 R C 2.528 178.811 176.300 -0.028 0.000 1.136 265 R CA 1.726 57.812 56.100 -0.024 0.000 0.959 265 R CB -0.511 29.771 30.300 -0.029 0.000 0.856 265 R HN 0.550 nan 8.270 nan 0.000 0.437 266 S N 0.401 116.082 115.700 -0.031 0.000 2.345 266 S HA -0.087 4.381 4.470 -0.003 0.000 0.219 266 S C 1.868 176.453 174.600 -0.026 0.000 1.031 266 S CA 0.787 58.968 58.200 -0.031 0.000 0.984 266 S CB -0.177 63.004 63.200 -0.032 0.000 0.874 266 S HN 0.294 nan 8.310 nan 0.000 0.451 267 R N 0.933 121.419 120.500 -0.023 0.000 2.159 267 R HA -0.028 4.310 4.340 -0.003 0.000 0.237 267 R C 1.752 178.050 176.300 -0.005 0.000 1.131 267 R CA 1.214 57.306 56.100 -0.012 0.000 0.982 267 R CB -0.196 30.096 30.300 -0.014 0.000 0.868 267 R HN 0.391 nan 8.270 nan 0.000 0.453 268 A N -1.224 121.591 122.820 -0.008 0.000 2.303 268 A HA 0.098 4.416 4.320 -0.003 0.000 0.217 268 A C 1.676 179.238 177.584 -0.036 0.000 1.205 268 A CA 0.217 52.248 52.037 -0.009 0.000 0.875 268 A CB 0.103 19.113 19.000 0.017 0.000 0.910 268 A HN 0.242 nan 8.150 nan 0.000 0.501 269 T N 1.791 116.321 114.554 -0.040 0.000 2.635 269 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 269 T C -0.275 174.383 174.700 -0.069 0.000 1.040 269 T CA 2.301 64.368 62.100 -0.054 0.000 1.156 269 T CB -0.985 67.855 68.868 -0.048 0.000 0.863 269 T HN 0.366 nan 8.240 nan 0.000 0.430 270 P HA 0.003 nan 4.420 nan 0.000 0.216 270 P C 1.521 178.750 177.300 -0.118 0.000 1.150 270 P CA 0.901 63.948 63.100 -0.088 0.000 0.837 270 P CB -0.147 31.502 31.700 -0.085 0.000 0.786 271 L N -1.733 119.410 121.223 -0.134 0.000 2.109 271 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 271 L C 2.403 179.192 176.870 -0.135 0.000 1.086 271 L CA 1.058 55.805 54.840 -0.156 0.000 0.760 271 L CB -0.789 41.184 42.059 -0.143 0.000 0.910 271 L HN -0.041 nan 8.230 nan 0.000 0.437 272 L N -0.519 120.637 121.223 -0.111 0.000 2.046 272 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 272 L C 2.214 179.003 176.870 -0.134 0.000 1.077 272 L CA 1.137 55.901 54.840 -0.127 0.000 0.747 272 L CB -0.609 41.385 42.059 -0.107 0.000 0.896 272 L HN 0.294 nan 8.230 nan 0.000 0.432 273 D N -0.091 120.241 120.400 -0.113 0.000 2.117 273 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 273 D C 2.047 178.287 176.300 -0.100 0.000 0.987 273 D CA 1.050 54.989 54.000 -0.102 0.000 0.829 273 D CB -0.167 40.581 40.800 -0.086 0.000 0.961 273 D HN 0.126 nan 8.370 nan 0.000 0.460 274 L N 0.872 122.032 121.223 -0.105 0.000 2.017 274 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 274 L C 2.140 178.944 176.870 -0.110 0.000 1.073 274 L CA 1.321 56.103 54.840 -0.097 0.000 0.745 274 L CB -0.536 41.462 42.059 -0.101 0.000 0.894 274 L HN -0.014 nan 8.230 nan 0.000 0.432 275 I N -0.370 120.109 120.570 -0.152 0.000 2.163 275 I HA -0.339 3.830 4.170 -0.003 0.000 0.243 275 I C 2.593 178.644 176.117 -0.111 0.000 1.085 275 I CA 1.758 62.937 61.300 -0.202 0.000 1.347 275 I CB -0.456 37.309 38.000 -0.392 0.000 1.044 275 I HN 0.328 nan 8.210 nan 0.000 0.408 276 K N 0.587 120.943 120.400 -0.074 0.000 2.057 276 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 276 K C 2.042 178.632 176.600 -0.018 0.000 1.049 276 K CA 1.959 58.243 56.287 -0.004 0.000 0.931 276 K CB -0.092 32.365 32.500 -0.072 0.000 0.714 276 K HN 0.222 nan 8.250 nan 0.000 0.440 277 T N 0.581 115.101 114.554 -0.057 0.000 2.821 277 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 277 T C 1.810 176.477 174.700 -0.054 0.000 1.046 277 T CA 1.187 63.246 62.100 -0.068 0.000 1.139 277 T CB -0.186 68.630 68.868 -0.087 0.000 0.871 277 T HN 0.412 nan 8.240 nan 0.000 0.454 278 A N 0.941 123.731 122.820 -0.050 0.000 1.968 278 A HA 0.088 4.406 4.320 -0.003 0.000 0.217 278 A C 1.999 179.570 177.584 -0.021 0.000 1.169 278 A CA 0.970 52.984 52.037 -0.039 0.000 0.638 278 A CB -0.453 18.518 19.000 -0.048 0.000 0.812 278 A HN 0.340 nan 8.150 nan 0.000 0.446 279 L N -0.112 121.103 121.223 -0.013 0.000 2.418 279 L HA 0.097 4.436 4.340 -0.003 0.000 0.218 279 L C 0.518 177.404 176.870 0.026 0.000 1.125 279 L CA 1.057 55.900 54.840 0.005 0.000 0.835 279 L CB -0.762 41.306 42.059 0.016 0.000 0.953 279 L HN 0.133 nan 8.230 nan 0.000 0.454 280 T N 3.162 117.733 114.554 0.028 0.000 2.729 280 T HA 0.220 4.569 4.350 -0.003 0.000 0.296 280 T C -2.333 172.400 174.700 0.055 0.000 0.928 280 T CA -1.140 60.984 62.100 0.040 0.000 1.045 280 T CB 0.921 69.807 68.868 0.029 0.000 0.902 280 T HN 0.027 nan 8.240 nan 0.000 0.500 281 P HA 0.047 nan 4.420 nan 0.000 0.262 281 P C -0.552 176.823 177.300 0.125 0.000 1.199 281 P CA 0.272 63.410 63.100 0.062 0.000 0.763 281 P CB 0.387 32.106 31.700 0.032 0.000 0.790 282 H N 3.732 122.797 119.070 -0.009 0.000 3.081 282 H HA 0.247 4.801 4.556 -0.003 0.000 0.322 282 H C -2.917 172.405 175.328 -0.009 0.000 1.266 282 H CA -1.463 54.580 56.048 -0.009 0.000 1.279 282 H CB 1.966 31.722 29.762 -0.010 0.000 1.954 282 H HN 0.182 nan 8.280 nan 0.000 0.530 283 P HA 0.079 nan 4.420 nan 0.000 0.262 283 P C -2.636 174.802 177.300 0.230 0.000 1.182 283 P CA -0.822 62.269 63.100 -0.016 0.000 0.761 283 P CB -0.324 31.276 31.700 -0.166 0.000 0.795 284 P HA -0.004 nan 4.420 nan 0.000 0.264 284 P C -0.474 176.877 177.300 0.084 0.000 1.183 284 P CA 0.700 63.856 63.100 0.093 0.000 0.763 284 P CB 0.686 32.414 31.700 0.047 0.000 0.807 285 Q N 1.123 120.955 119.800 0.054 0.000 2.418 285 Q HA 0.301 4.639 4.340 -0.003 0.000 0.282 285 Q C -0.575 175.426 176.000 0.001 0.000 1.044 285 Q CA -1.187 54.635 55.803 0.031 0.000 0.813 285 Q CB 2.015 30.773 28.738 0.033 0.000 1.428 285 Q HN 0.295 nan 8.270 nan 0.000 0.402 286 K N 2.324 122.724 120.400 0.000 0.000 2.447 286 K HA 0.124 4.443 4.320 -0.003 0.000 0.281 286 K C -0.124 176.464 176.600 -0.021 0.000 1.031 286 K CA 0.366 56.648 56.287 -0.008 0.000 1.019 286 K CB 0.558 33.056 32.500 -0.002 0.000 0.918 286 K HN 0.481 nan 8.250 nan 0.000 0.476 287 Q N 0.223 120.010 119.800 -0.023 0.000 3.226 287 Q HA 0.465 4.803 4.340 -0.003 0.000 0.276 287 Q C -0.419 175.572 176.000 -0.016 0.000 1.029 287 Q CA -0.965 54.822 55.803 -0.026 0.000 0.854 287 Q CB 0.422 29.145 28.738 -0.025 0.000 1.567 287 Q HN 0.630 nan 8.270 nan 0.000 0.481 288 A N -0.037 122.780 122.820 -0.006 0.000 2.586 288 A HA 0.085 4.403 4.320 -0.003 0.000 0.231 288 A C -0.707 176.936 177.584 0.098 0.000 1.055 288 A CA 0.526 52.527 52.037 -0.060 0.000 0.756 288 A CB -0.760 18.223 19.000 -0.029 0.000 0.988 288 A HN 0.698 nan 8.150 nan 0.000 0.509 289 Y N -0.464 119.830 120.300 -0.010 0.000 4.604 289 Y HA -0.265 4.284 4.550 -0.003 0.000 0.230 289 Y C 1.694 177.582 175.900 -0.020 0.000 1.066 289 Y CA 1.489 59.600 58.100 0.019 0.000 1.990 289 Y CB -1.829 36.645 38.460 0.024 0.000 1.619 289 Y HN 2.251 nan 8.280 nan 0.000 0.649 290 G N -1.120 107.710 108.800 0.050 0.000 2.168 290 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.257 290 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.257 290 G C 0.113 174.990 174.900 -0.038 0.000 0.997 290 G CA 0.108 45.223 45.100 0.026 0.000 0.708 290 G HN 0.594 nan 8.290 nan 0.000 0.520 291 V N 0.681 120.528 119.914 -0.111 0.000 2.732 291 V HA 0.499 4.618 4.120 -0.003 0.000 0.297 291 V C 0.999 177.051 176.094 -0.069 0.000 1.060 291 V CA 0.389 62.577 62.300 -0.187 0.000 1.038 291 V CB 1.638 33.311 31.823 -0.250 0.000 1.003 291 V HN 0.288 nan 8.190 nan 0.000 0.481 292 T N 6.708 121.234 114.554 -0.047 0.000 2.744 292 T HA 0.600 4.948 4.350 -0.003 0.000 0.291 292 T C -0.380 174.311 174.700 -0.015 0.000 0.957 292 T CA -0.111 61.979 62.100 -0.017 0.000 1.002 292 T CB 0.167 69.036 68.868 0.001 0.000 0.919 292 T HN 0.337 nan 8.240 nan 0.000 0.468 293 L N 5.301 126.515 121.223 -0.015 0.000 2.354 293 L HA 0.526 4.864 4.340 -0.003 0.000 0.269 293 L C -2.430 174.440 176.870 0.000 0.000 1.005 293 L CA -2.693 52.138 54.840 -0.015 0.000 0.819 293 L CB 2.314 44.353 42.059 -0.034 0.000 1.311 293 L HN 0.330 nan 8.230 nan 0.000 0.423 294 P HA 0.292 nan 4.420 nan 0.000 0.274 294 P C -0.706 176.600 177.300 0.009 0.000 1.246 294 P CA -0.174 62.931 63.100 0.010 0.000 0.795 294 P CB 1.212 32.926 31.700 0.023 0.000 1.006 295 T N -1.236 113.319 114.554 0.002 0.000 2.681 295 T HA 0.307 4.655 4.350 -0.003 0.000 0.296 295 T C 1.077 175.776 174.700 -0.003 0.000 1.157 295 T CA -0.261 61.841 62.100 0.003 0.000 1.025 295 T CB 0.435 69.308 68.868 0.008 0.000 1.441 295 T HN 0.100 nan 8.240 nan 0.000 0.504 296 S N -0.284 115.415 115.700 -0.003 0.000 2.345 296 S HA 0.168 4.636 4.470 -0.003 0.000 0.219 296 S C 0.377 174.976 174.600 -0.003 0.000 1.031 296 S CA 0.671 58.862 58.200 -0.015 0.000 0.984 296 S CB 0.041 63.230 63.200 -0.018 0.000 0.874 296 S HN 0.539 nan 8.310 nan 0.000 0.451 297 V N 1.979 121.909 119.914 0.028 0.000 2.531 297 V HA 0.484 4.602 4.120 -0.003 0.000 0.301 297 V C -0.833 175.315 176.094 0.090 0.000 1.034 297 V CA -0.493 61.846 62.300 0.065 0.000 0.865 297 V CB 1.886 33.768 31.823 0.099 0.000 0.995 297 V HN 0.314 nan 8.190 nan 0.000 0.424 298 L N 5.375 126.651 121.223 0.089 0.000 2.349 298 L HA 0.642 4.980 4.340 -0.003 0.000 0.278 298 L C -1.681 175.261 176.870 0.120 0.000 0.996 298 L CA -0.517 54.373 54.840 0.083 0.000 0.825 298 L CB 1.626 43.698 42.059 0.023 0.000 1.243 298 L HN 0.702 nan 8.230 nan 0.000 0.412 299 F N 6.249 126.175 119.950 -0.040 0.000 2.493 299 F HA 0.589 5.114 4.527 -0.002 0.000 0.329 299 F C -0.825 174.915 175.800 -0.100 0.000 1.126 299 F CA -0.584 57.334 58.000 -0.138 0.000 0.937 299 F CB 1.276 40.115 39.000 -0.268 0.000 1.146 299 F HN 0.229 nan 8.300 nan 0.000 0.442 300 I N 6.206 126.499 120.570 -0.462 0.000 2.382 300 I HA 0.465 4.633 4.170 -0.003 0.000 0.286 300 I C -0.385 175.508 176.117 -0.373 0.000 1.002 300 I CA -0.933 60.223 61.300 -0.240 0.000 1.135 300 I CB 1.723 39.637 38.000 -0.144 0.000 1.288 300 I HN 0.757 nan 8.210 nan 0.000 0.448 301 A N 5.349 128.107 122.820 -0.104 0.000 2.316 301 A HA 0.755 5.073 4.320 -0.003 0.000 0.311 301 A C 0.365 177.879 177.584 -0.116 0.000 1.339 301 A CA -0.089 51.887 52.037 -0.101 0.000 0.960 301 A CB 0.134 19.171 19.000 0.061 0.000 1.152 301 A HN 0.890 nan 8.150 nan 0.000 0.547 302 G N 1.126 109.854 108.800 -0.121 0.000 3.264 302 G HA2 0.618 4.576 3.960 -0.003 0.000 0.168 302 G HA3 0.618 4.576 3.960 -0.003 0.000 0.168 302 G C -0.420 174.216 174.900 -0.439 0.000 1.145 302 G CA -0.379 44.621 45.100 -0.167 0.000 0.855 302 G HN 0.727 nan 8.290 nan 0.000 0.629 303 H N -0.557 118.583 119.070 0.117 0.000 2.864 303 H HA 0.240 4.794 4.556 -0.003 0.000 0.354 303 H C 0.407 175.788 175.328 0.087 0.000 1.208 303 H CA 0.088 56.184 56.048 0.081 0.000 1.191 303 H CB 2.141 32.006 29.762 0.171 0.000 1.889 303 H HN 0.566 nan 8.280 nan 0.000 0.574 304 D N -0.522 120.021 120.400 0.238 0.000 2.178 304 D HA -0.174 4.464 4.640 -0.003 0.000 0.201 304 D C 1.668 178.231 176.300 0.439 0.000 0.980 304 D CA 1.764 55.917 54.000 0.255 0.000 0.842 304 D CB -0.777 40.119 40.800 0.160 0.000 0.948 304 D HN 0.611 nan 8.370 nan 0.000 0.472 305 T N -1.528 113.300 114.554 0.457 0.000 2.788 305 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 305 T C 1.690 176.529 174.700 0.232 0.000 1.044 305 T CA 1.492 63.765 62.100 0.288 0.000 1.139 305 T CB -0.877 68.050 68.868 0.099 0.000 0.867 305 T HN 0.210 nan 8.240 nan 0.000 0.454 306 N N 1.363 120.219 118.700 0.260 0.000 2.120 306 N HA 0.084 4.822 4.740 -0.003 0.000 0.188 306 N C 1.906 177.540 175.510 0.208 0.000 1.024 306 N CA 1.186 54.367 53.050 0.218 0.000 0.852 306 N CB -0.431 38.208 38.487 0.253 0.000 1.003 306 N HN 0.285 nan 8.380 nan 0.000 0.424 307 L N 0.500 121.861 121.223 0.230 0.000 2.017 307 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 307 L C 2.516 179.603 176.870 0.363 0.000 1.073 307 L CA 1.124 56.126 54.840 0.270 0.000 0.745 307 L CB -0.658 41.551 42.059 0.250 0.000 0.894 307 L HN 0.254 nan 8.230 nan 0.000 0.432 308 A N 0.355 123.370 122.820 0.325 0.000 1.930 308 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 308 A C 1.977 179.659 177.584 0.163 0.000 1.175 308 A CA 1.994 54.181 52.037 0.249 0.000 0.627 308 A CB -0.810 18.380 19.000 0.317 0.000 0.815 308 A HN 0.534 nan 8.150 nan 0.000 0.443 309 N N -0.124 118.664 118.700 0.146 0.000 2.084 309 N HA -0.105 4.633 4.740 -0.003 0.000 0.190 309 N C 1.612 177.191 175.510 0.115 0.000 1.030 309 N CA 1.359 54.463 53.050 0.090 0.000 0.849 309 N CB -0.300 38.230 38.487 0.071 0.000 1.012 309 N HN 0.416 nan 8.380 nan 0.000 0.423 310 L N 0.510 121.835 121.223 0.171 0.000 2.083 310 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 310 L C 2.615 179.633 176.870 0.246 0.000 1.083 310 L CA 1.065 56.028 54.840 0.206 0.000 0.752 310 L CB -0.762 41.457 42.059 0.266 0.000 0.899 310 L HN 0.281 nan 8.230 nan 0.000 0.433 311 G N -0.289 108.690 108.800 0.299 0.000 2.459 311 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 311 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 311 G C 1.592 176.575 174.900 0.139 0.000 1.183 311 G CA 0.763 46.044 45.100 0.302 0.000 0.776 311 G HN 0.478 nan 8.290 nan 0.000 0.552 312 G N 0.980 109.824 108.800 0.072 0.000 2.418 312 G HA2 0.055 4.013 3.960 -0.003 0.000 0.217 312 G HA3 0.055 4.013 3.960 -0.003 0.000 0.217 312 G C 2.041 176.965 174.900 0.040 0.000 1.158 312 G CA 1.554 46.670 45.100 0.027 0.000 0.771 312 G HN 0.676 nan 8.290 nan 0.000 0.545 313 A N 0.263 123.117 122.820 0.056 0.000 1.930 313 A HA 0.219 4.537 4.320 -0.003 0.000 0.217 313 A C 2.199 179.819 177.584 0.059 0.000 1.175 313 A CA 0.949 53.012 52.037 0.042 0.000 0.627 313 A CB -0.219 18.802 19.000 0.035 0.000 0.815 313 A HN 0.353 nan 8.150 nan 0.000 0.443 314 L N -1.035 120.256 121.223 0.113 0.000 2.607 314 L HA 0.149 4.487 4.340 -0.003 0.000 0.228 314 L C -0.236 176.719 176.870 0.141 0.000 1.123 314 L CA 0.023 54.947 54.840 0.140 0.000 0.890 314 L CB -0.312 41.894 42.059 0.245 0.000 1.103 314 L HN 0.409 nan 8.230 nan 0.000 0.468 315 E N 0.855 121.123 120.200 0.114 0.000 2.271 315 E HA -0.195 4.153 4.350 -0.003 0.000 0.223 315 E C -0.800 175.880 176.600 0.134 0.000 1.223 315 E CA 0.033 56.492 56.400 0.098 0.000 0.704 315 E CB -0.948 28.799 29.700 0.078 0.000 1.194 315 E HN 0.080 nan 8.360 nan 0.000 0.375 316 L N 1.582 122.912 121.223 0.178 0.000 2.298 316 L HA 0.420 4.758 4.340 -0.003 0.000 0.284 316 L C 0.226 177.228 176.870 0.219 0.000 1.013 316 L CA -0.332 54.665 54.840 0.261 0.000 0.824 316 L CB 1.413 43.702 42.059 0.384 0.000 1.221 316 L HN 0.107 nan 8.230 nan 0.000 0.418 317 N N 3.230 122.036 118.700 0.177 0.000 2.319 317 N HA 0.646 5.384 4.740 -0.003 0.000 0.305 317 N C -1.382 174.232 175.510 0.174 0.000 1.103 317 N CA -0.262 52.790 53.050 0.003 0.000 0.815 317 N CB 2.927 41.407 38.487 -0.012 0.000 1.288 317 N HN 0.591 nan 8.380 nan 0.000 0.493 318 W N -0.080 121.215 121.300 -0.009 0.000 3.153 318 W HA 0.542 5.201 4.660 -0.002 0.000 0.316 318 W C -1.775 174.705 176.519 -0.065 0.000 1.255 318 W CA -0.626 56.696 57.345 -0.038 0.000 1.192 318 W CB 0.330 29.756 29.460 -0.057 0.000 1.400 318 W HN 0.147 nan 8.180 nan 0.000 0.568 319 T N 2.647 117.318 114.554 0.195 0.000 2.916 319 T HA 0.604 4.952 4.350 -0.003 0.000 0.298 319 T C -1.037 173.700 174.700 0.062 0.000 1.031 319 T CA -0.749 61.394 62.100 0.073 0.000 0.993 319 T CB 1.224 70.100 68.868 0.013 0.000 1.045 319 T HN 0.494 nan 8.240 nan 0.000 0.454 320 L N 4.599 125.785 121.223 -0.061 0.000 2.295 320 L HA 0.399 4.737 4.340 -0.003 0.000 0.281 320 L C -2.124 174.689 176.870 -0.095 0.000 1.018 320 L CA -2.250 52.408 54.840 -0.303 0.000 0.841 320 L CB 1.085 42.597 42.059 -0.912 0.000 1.218 320 L HN 0.336 nan 8.230 nan 0.000 0.424 321 P HA 0.014 nan 4.420 nan 0.000 0.262 321 P C 0.902 178.311 177.300 0.181 0.000 1.199 321 P CA 0.820 63.993 63.100 0.121 0.000 0.763 321 P CB 1.186 32.965 31.700 0.132 0.000 0.790 322 G N 2.217 111.084 108.800 0.111 0.000 2.199 322 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.254 322 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.254 322 G C 0.118 175.072 174.900 0.090 0.000 0.982 322 G CA 0.228 45.389 45.100 0.102 0.000 0.632 322 G HN 0.719 nan 8.290 nan 0.000 0.529 323 Q N 0.592 120.437 119.800 0.076 0.000 2.490 323 Q HA 0.548 4.886 4.340 -0.003 0.000 0.255 323 Q C -1.120 174.854 176.000 -0.043 0.000 0.997 323 Q CA -1.821 53.988 55.803 0.011 0.000 0.709 323 Q CB 2.085 30.835 28.738 0.021 0.000 1.255 323 Q HN 0.187 nan 8.270 nan 0.000 0.486 324 P HA -0.124 nan 4.420 nan 0.000 0.218 324 P C -0.128 177.176 177.300 0.007 0.000 1.148 324 P CA 0.787 63.892 63.100 0.009 0.000 0.822 324 P CB 0.351 32.092 31.700 0.068 0.000 0.784 325 D N 0.059 120.455 120.400 -0.008 0.000 2.295 325 D HA 0.035 4.673 4.640 -0.003 0.000 0.248 325 D C 0.986 177.279 176.300 -0.012 0.000 1.154 325 D CA -0.281 53.725 54.000 0.010 0.000 0.857 325 D CB 0.222 41.014 40.800 -0.014 0.000 1.117 325 D HN -0.239 nan 8.370 nan 0.000 0.468 326 N N 1.629 120.326 118.700 -0.005 0.000 2.381 326 N HA -0.090 4.648 4.740 -0.003 0.000 0.182 326 N C 0.353 175.999 175.510 0.227 0.000 1.025 326 N CA 0.893 53.992 53.050 0.080 0.000 0.888 326 N CB 0.092 38.531 38.487 -0.081 0.000 0.965 326 N HN 0.525 nan 8.380 nan 0.000 0.438 327 T N -1.134 113.448 114.554 0.048 0.000 3.514 327 T HA 0.284 4.632 4.350 -0.003 0.000 0.259 327 T C -2.879 171.813 174.700 -0.014 0.000 1.466 327 T CA -1.772 60.361 62.100 0.054 0.000 1.562 327 T CB 1.703 70.563 68.868 -0.014 0.000 0.924 327 T HN -0.056 nan 8.240 nan 0.000 0.678 328 P HA 0.249 nan 4.420 nan 0.000 0.269 328 P C -2.616 174.677 177.300 -0.010 0.000 1.215 328 P CA -1.371 61.725 63.100 -0.006 0.000 0.780 328 P CB 0.036 31.748 31.700 0.020 0.000 0.898 329 P HA -0.018 nan 4.420 nan 0.000 0.264 329 P C 1.026 178.343 177.300 0.028 0.000 1.193 329 P CA 1.163 64.258 63.100 -0.008 0.000 0.763 329 P CB -0.239 31.492 31.700 0.053 0.000 0.810 330 G N 2.169 110.977 108.800 0.014 0.000 2.179 330 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.260 330 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.260 330 G C 0.596 175.535 174.900 0.065 0.000 0.977 330 G CA -0.063 45.079 45.100 0.070 0.000 0.641 330 G HN 0.896 nan 8.290 nan 0.000 0.533 331 G N 0.004 108.824 108.800 0.032 0.000 2.414 331 G HA2 0.450 4.409 3.960 -0.003 0.000 0.236 331 G HA3 0.450 4.409 3.960 -0.003 0.000 0.236 331 G C -0.116 174.770 174.900 -0.024 0.000 1.293 331 G CA 0.232 45.352 45.100 0.034 0.000 0.869 331 G HN 0.535 nan 8.290 nan 0.000 0.556 332 E N 1.184 121.366 120.200 -0.030 0.000 2.199 332 E HA 0.261 4.609 4.350 -0.003 0.000 0.265 332 E C -0.759 175.745 176.600 -0.161 0.000 0.882 332 E CA -0.638 55.711 56.400 -0.086 0.000 0.759 332 E CB 2.537 32.228 29.700 -0.015 0.000 1.148 332 E HN 0.273 nan 8.360 nan 0.000 0.412 333 L N 4.128 125.235 121.223 -0.194 0.000 2.259 333 L HA 0.318 4.656 4.340 -0.003 0.000 0.288 333 L C -1.025 175.680 176.870 -0.275 0.000 1.051 333 L CA -0.744 53.919 54.840 -0.296 0.000 0.824 333 L CB 0.845 42.788 42.059 -0.193 0.000 1.206 333 L HN 0.327 nan 8.230 nan 0.000 0.429 334 V N 5.190 124.905 119.914 -0.332 0.000 2.370 334 V HA 0.355 4.474 4.120 -0.003 0.000 0.283 334 V C -0.303 175.580 176.094 -0.352 0.000 1.023 334 V CA -0.400 61.776 62.300 -0.207 0.000 0.857 334 V CB 1.232 33.012 31.823 -0.072 0.000 0.985 334 V HN 0.393 nan 8.190 nan 0.000 0.443 335 F N 2.835 122.759 119.950 -0.043 0.000 2.436 335 F HA 0.613 5.138 4.527 -0.003 0.000 0.340 335 F C 0.575 176.342 175.800 -0.056 0.000 1.113 335 F CA -0.451 57.505 58.000 -0.073 0.000 1.022 335 F CB 1.549 40.484 39.000 -0.107 0.000 1.128 335 F HN 0.457 nan 8.300 nan 0.000 0.466 336 E N 1.955 122.228 120.200 0.121 0.000 2.293 336 E HA 0.447 4.795 4.350 -0.003 0.000 0.270 336 E C -1.080 175.563 176.600 0.072 0.000 0.879 336 E CA -1.222 55.213 56.400 0.057 0.000 0.756 336 E CB 2.925 32.699 29.700 0.123 0.000 1.208 336 E HN 0.453 nan 8.360 nan 0.000 0.428 337 R N 2.609 123.072 120.500 -0.061 0.000 2.387 337 R HA 0.393 4.731 4.340 -0.003 0.000 0.314 337 R C -1.612 174.649 176.300 -0.065 0.000 0.958 337 R CA -0.503 55.609 56.100 0.019 0.000 0.846 337 R CB 0.766 31.061 30.300 -0.009 0.000 1.147 337 R HN 0.462 nan 8.270 nan 0.000 0.447 338 W N 3.508 124.870 121.300 0.104 0.000 2.632 338 W HA 0.481 5.139 4.660 -0.004 0.000 0.328 338 W C 0.022 176.655 176.519 0.190 0.000 1.044 338 W CA -0.735 56.687 57.345 0.128 0.000 1.225 338 W CB 1.391 30.931 29.460 0.133 0.000 1.396 338 W HN 0.217 nan 8.180 nan 0.000 0.499 339 R N 2.996 123.712 120.500 0.360 0.000 2.338 339 R HA 0.404 4.742 4.340 -0.003 0.000 0.317 339 R C -0.263 176.220 176.300 0.305 0.000 0.968 339 R CA -1.102 55.170 56.100 0.286 0.000 0.849 339 R CB 1.205 31.598 30.300 0.154 0.000 1.128 339 R HN 0.626 nan 8.270 nan 0.000 0.448 340 R N 5.008 125.714 120.500 0.342 0.000 2.248 340 R HA 0.098 4.436 4.340 -0.003 0.000 0.328 340 R C 1.146 177.544 176.300 0.164 0.000 1.067 340 R CA -0.127 56.120 56.100 0.244 0.000 0.924 340 R CB 0.442 30.919 30.300 0.295 0.000 1.013 340 R HN 0.717 nan 8.270 nan 0.000 0.454 341 L N 2.728 124.023 121.223 0.120 0.000 2.081 341 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 341 L C 2.348 179.262 176.870 0.073 0.000 1.080 341 L CA 1.791 56.684 54.840 0.087 0.000 0.754 341 L CB -0.597 41.503 42.059 0.069 0.000 0.893 341 L HN 0.755 nan 8.230 nan 0.000 0.433 342 S N -0.112 115.631 115.700 0.071 0.000 2.402 342 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 342 S C 1.220 175.859 174.600 0.065 0.000 1.021 342 S CA 1.281 59.517 58.200 0.059 0.000 0.974 342 S CB -0.255 62.975 63.200 0.049 0.000 0.800 342 S HN 0.674 nan 8.310 nan 0.000 0.484 343 D N -0.738 119.715 120.400 0.088 0.000 2.556 343 D HA 0.176 4.814 4.640 -0.003 0.000 0.237 343 D C -0.029 176.321 176.300 0.084 0.000 1.296 343 D CA -0.368 53.682 54.000 0.083 0.000 0.807 343 D CB -0.995 39.862 40.800 0.096 0.000 1.084 343 D HN 0.162 nan 8.370 nan 0.000 0.510 344 N N 0.422 119.177 118.700 0.092 0.000 2.713 344 N HA -0.172 4.566 4.740 -0.003 0.000 0.251 344 N C -0.439 175.118 175.510 0.078 0.000 1.117 344 N CA 1.210 54.308 53.050 0.081 0.000 0.770 344 N CB -1.836 36.680 38.487 0.048 0.000 1.137 344 N HN 0.616 nan 8.380 nan 0.000 0.566 345 S N -0.210 115.564 115.700 0.123 0.000 2.576 345 S HA 0.352 4.820 4.470 -0.003 0.000 0.276 345 S C 0.249 174.853 174.600 0.005 0.000 1.339 345 S CA -0.495 57.735 58.200 0.050 0.000 1.039 345 S CB 2.036 65.335 63.200 0.165 0.000 0.902 345 S HN 0.086 nan 8.310 nan 0.000 0.516 346 Q N 1.290 120.929 119.800 -0.269 0.000 2.282 346 Q HA 0.436 4.774 4.340 -0.003 0.000 0.260 346 Q C -1.466 174.177 176.000 -0.595 0.000 0.964 346 Q CA -0.036 55.640 55.803 -0.211 0.000 0.880 346 Q CB 1.505 30.177 28.738 -0.109 0.000 1.286 346 Q HN 0.861 nan 8.270 nan 0.000 0.445 347 W N 1.884 123.259 121.300 0.125 0.000 2.936 347 W HA 0.531 5.189 4.660 -0.003 0.000 0.338 347 W C -0.499 176.104 176.519 0.141 0.000 1.121 347 W CA -0.572 56.843 57.345 0.117 0.000 1.209 347 W CB 1.273 30.789 29.460 0.093 0.000 1.420 347 W HN 0.302 nan 8.180 nan 0.000 0.516 348 I N 2.499 123.228 120.570 0.266 0.000 2.378 348 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 348 I C -0.361 175.841 176.117 0.142 0.000 0.992 348 I CA -1.079 60.288 61.300 0.111 0.000 1.154 348 I CB 1.364 39.230 38.000 -0.224 0.000 1.315 348 I HN 0.509 nan 8.210 nan 0.000 0.448 349 Q N 5.238 125.152 119.800 0.190 0.000 2.312 349 Q HA 0.683 5.021 4.340 -0.003 0.000 0.263 349 Q C -1.703 174.311 176.000 0.023 0.000 0.995 349 Q CA -0.534 55.346 55.803 0.127 0.000 0.853 349 Q CB 2.239 31.098 28.738 0.201 0.000 1.300 349 Q HN 0.501 nan 8.270 nan 0.000 0.448 350 V N 2.918 122.798 119.914 -0.057 0.000 2.604 350 V HA 0.746 4.864 4.120 -0.003 0.000 0.305 350 V C -0.664 175.320 176.094 -0.184 0.000 1.043 350 V CA -0.508 61.652 62.300 -0.233 0.000 0.888 350 V CB 1.578 33.252 31.823 -0.248 0.000 0.995 350 V HN 0.940 nan 8.190 nan 0.000 0.429 351 S N 4.261 119.810 115.700 -0.252 0.000 2.596 351 S HA 0.734 5.202 4.470 -0.003 0.000 0.270 351 S C -1.632 172.810 174.600 -0.264 0.000 1.155 351 S CA -0.816 57.274 58.200 -0.183 0.000 0.827 351 S CB 2.178 65.334 63.200 -0.074 0.000 1.130 351 S HN 0.555 nan 8.310 nan 0.000 0.467 352 L N 2.713 123.792 121.223 -0.241 0.000 2.316 352 L HA 0.627 4.965 4.340 -0.003 0.000 0.280 352 L C -1.134 175.741 176.870 0.008 0.000 1.006 352 L CA -0.576 54.085 54.840 -0.298 0.000 0.836 352 L CB 1.068 42.736 42.059 -0.651 0.000 1.221 352 L HN 0.773 nan 8.230 nan 0.000 0.418 353 V N 6.847 126.778 119.914 0.028 0.000 2.472 353 V HA 0.594 4.712 4.120 -0.003 0.000 0.290 353 V C -0.293 175.904 176.094 0.173 0.000 1.037 353 V CA -0.375 61.967 62.300 0.071 0.000 0.908 353 V CB 1.499 33.344 31.823 0.037 0.000 0.985 353 V HN 0.666 nan 8.190 nan 0.000 0.454 354 F N 1.565 121.463 119.950 -0.087 0.000 2.725 354 F HA 0.614 5.140 4.527 -0.002 0.000 0.309 354 F C -0.953 174.812 175.800 -0.059 0.000 1.132 354 F CA -1.229 56.733 58.000 -0.063 0.000 0.957 354 F CB 1.432 40.388 39.000 -0.074 0.000 1.286 354 F HN 0.344 nan 8.300 nan 0.000 0.440 355 Q N 1.954 121.744 119.800 -0.016 0.000 2.261 355 Q HA 0.474 4.813 4.340 -0.003 0.000 0.252 355 Q C 0.040 176.082 176.000 0.070 0.000 0.915 355 Q CA -0.543 55.213 55.803 -0.078 0.000 0.915 355 Q CB 1.714 30.459 28.738 0.011 0.000 1.204 355 Q HN 0.795 nan 8.270 nan 0.000 0.421 356 T N -0.808 113.738 114.554 -0.013 0.000 2.813 356 T HA 0.054 4.403 4.350 -0.003 0.000 0.297 356 T C 0.983 175.700 174.700 0.029 0.000 1.036 356 T CA -0.750 61.411 62.100 0.102 0.000 1.044 356 T CB 0.525 69.414 68.868 0.035 0.000 0.993 356 T HN 0.513 nan 8.240 nan 0.000 0.535 357 L N 0.626 121.838 121.223 -0.018 0.000 2.079 357 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 357 L C 2.719 179.522 176.870 -0.113 0.000 1.081 357 L CA 1.890 56.654 54.840 -0.126 0.000 0.752 357 L CB -1.300 40.586 42.059 -0.288 0.000 0.896 357 L HN 0.898 nan 8.230 nan 0.000 0.433 358 Q N -0.615 119.139 119.800 -0.078 0.000 2.079 358 Q HA -0.211 4.128 4.340 -0.003 0.000 0.200 358 Q C 2.250 178.231 176.000 -0.033 0.000 0.974 358 Q CA 1.823 57.594 55.803 -0.053 0.000 0.840 358 Q CB -0.197 28.521 28.738 -0.033 0.000 0.898 358 Q HN 0.642 nan 8.270 nan 0.000 0.430 359 Q N -0.973 118.809 119.800 -0.030 0.000 2.226 359 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 359 Q C 1.974 177.983 176.000 0.016 0.000 0.975 359 Q CA 1.373 57.165 55.803 -0.018 0.000 0.866 359 Q CB -0.042 28.671 28.738 -0.042 0.000 0.915 359 Q HN 0.472 nan 8.270 nan 0.000 0.440 360 M N -0.599 119.006 119.600 0.007 0.000 2.160 360 M HA -0.091 4.387 4.480 -0.003 0.000 0.264 360 M C 2.188 178.497 176.300 0.015 0.000 1.073 360 M CA 0.879 56.193 55.300 0.024 0.000 1.142 360 M CB -0.092 32.512 32.600 0.007 0.000 1.358 360 M HN 0.021 nan 8.290 nan 0.000 0.422 361 R N 1.299 121.790 120.500 -0.016 0.000 2.082 361 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 361 R C 1.198 177.502 176.300 0.006 0.000 1.136 361 R CA 1.811 57.902 56.100 -0.015 0.000 0.935 361 R CB -0.948 29.331 30.300 -0.035 0.000 0.842 361 R HN 0.368 nan 8.270 nan 0.000 0.430 362 D N 0.687 121.091 120.400 0.008 0.000 2.363 362 D HA -0.068 4.570 4.640 -0.003 0.000 0.226 362 D C 0.382 176.706 176.300 0.040 0.000 1.020 362 D CA 0.148 54.157 54.000 0.015 0.000 0.892 362 D CB -0.154 40.648 40.800 0.003 0.000 0.900 362 D HN 0.195 nan 8.370 nan 0.000 0.531 363 K N 1.309 121.749 120.400 0.067 0.000 3.156 363 K HA -0.165 4.153 4.320 -0.003 0.000 0.266 363 K C -0.813 175.883 176.600 0.160 0.000 0.966 363 K CA 0.411 56.791 56.287 0.155 0.000 0.719 363 K CB -1.506 31.085 32.500 0.152 0.000 1.333 363 K HN 0.225 nan 8.250 nan 0.000 0.468 364 T N 1.144 115.727 114.554 0.049 0.000 2.814 364 T HA 0.291 4.639 4.350 -0.003 0.000 0.297 364 T C -2.002 172.552 174.700 -0.242 0.000 0.956 364 T CA -1.416 60.644 62.100 -0.068 0.000 1.123 364 T CB 1.051 69.880 68.868 -0.065 0.000 0.902 364 T HN 0.130 nan 8.240 nan 0.000 0.528 365 P HA 0.173 nan 4.420 nan 0.000 0.268 365 P C -0.732 176.332 177.300 -0.394 0.000 1.204 365 P CA -0.605 61.977 63.100 -0.862 0.000 0.768 365 P CB 0.549 31.853 31.700 -0.660 0.000 0.842 366 L N 2.921 123.971 121.223 -0.289 0.000 2.357 366 L HA 0.544 4.882 4.340 -0.003 0.000 0.273 366 L C 1.126 178.055 176.870 0.098 0.000 1.080 366 L CA 0.360 55.165 54.840 -0.058 0.000 0.803 366 L CB 0.789 42.853 42.059 0.008 0.000 1.174 366 L HN 0.721 nan 8.230 nan 0.000 0.443 367 S N 0.865 116.641 115.700 0.128 0.000 2.683 367 S HA 0.368 4.836 4.470 -0.003 0.000 0.269 367 S C 0.259 174.989 174.600 0.216 0.000 1.165 367 S CA -0.677 57.629 58.200 0.177 0.000 0.840 367 S CB 0.490 63.742 63.200 0.087 0.000 1.169 367 S HN 0.204 nan 8.310 nan 0.000 0.490 368 L N 1.821 123.122 121.223 0.130 0.000 2.131 368 L HA 0.123 4.461 4.340 -0.003 0.000 0.210 368 L C 2.019 178.934 176.870 0.075 0.000 1.092 368 L CA 1.845 56.756 54.840 0.118 0.000 0.759 368 L CB -1.569 40.510 42.059 0.032 0.000 0.903 368 L HN 0.778 nan 8.230 nan 0.000 0.435 369 N N -2.248 116.476 118.700 0.039 0.000 2.333 369 N HA -0.023 4.715 4.740 -0.003 0.000 0.178 369 N C -0.166 175.338 175.510 -0.009 0.000 1.018 369 N CA 0.825 53.882 53.050 0.011 0.000 0.882 369 N CB 0.293 38.781 38.487 0.002 0.000 0.984 369 N HN 0.175 nan 8.380 nan 0.000 0.434 370 T N 2.858 117.403 114.554 -0.015 0.000 3.327 370 T HA 0.244 4.592 4.350 -0.003 0.000 0.373 370 T C -2.675 171.967 174.700 -0.097 0.000 1.589 370 T CA -1.176 60.889 62.100 -0.057 0.000 1.497 370 T CB 1.707 70.537 68.868 -0.063 0.000 1.032 370 T HN 0.055 nan 8.240 nan 0.000 0.640 371 P HA 0.404 nan 4.420 nan 0.000 0.278 371 P C -2.680 174.360 177.300 -0.433 0.000 1.258 371 P CA -1.714 61.175 63.100 -0.352 0.000 0.811 371 P CB 0.468 32.011 31.700 -0.262 0.000 1.063 372 P HA 0.117 nan 4.420 nan 0.000 0.274 372 P C 0.427 177.370 177.300 -0.595 0.000 1.256 372 P CA 0.060 62.840 63.100 -0.533 0.000 0.795 372 P CB 0.220 31.610 31.700 -0.517 0.000 1.038 373 G N -0.028 108.260 108.800 -0.853 0.000 2.594 373 G HA2 0.312 4.270 3.960 -0.003 0.000 0.243 373 G HA3 0.312 4.270 3.960 -0.003 0.000 0.243 373 G C -0.686 173.651 174.900 -0.939 0.000 1.229 373 G CA -0.077 44.379 45.100 -1.073 0.000 0.843 373 G HN 0.697 nan 8.290 nan 0.000 0.578 374 E N -0.665 119.344 120.200 -0.318 0.000 2.388 374 E HA 0.395 4.743 4.350 -0.003 0.000 0.289 374 E C -1.785 174.896 176.600 0.134 0.000 0.944 374 E CA -0.617 55.778 56.400 -0.008 0.000 0.792 374 E CB 2.078 31.734 29.700 -0.074 0.000 1.239 374 E HN 0.330 nan 8.360 nan 0.000 0.412 375 V N 4.422 124.433 119.914 0.162 0.000 2.487 375 V HA 0.403 4.521 4.120 -0.003 0.000 0.298 375 V C -0.314 175.790 176.094 0.017 0.000 1.028 375 V CA -1.009 61.345 62.300 0.090 0.000 0.860 375 V CB 1.749 33.625 31.823 0.088 0.000 0.991 375 V HN 0.551 nan 8.190 nan 0.000 0.427 376 K N 3.914 124.324 120.400 0.017 0.000 2.298 376 K HA 0.509 4.827 4.320 -0.003 0.000 0.280 376 K C -0.680 175.925 176.600 0.008 0.000 1.032 376 K CA -0.440 55.846 56.287 -0.003 0.000 0.958 376 K CB 1.204 33.703 32.500 -0.003 0.000 0.978 376 K HN 0.271 nan 8.250 nan 0.000 0.472 377 L N 0.695 121.913 121.223 -0.007 0.000 2.313 377 L HA 0.493 4.831 4.340 -0.003 0.000 0.268 377 L C 0.472 177.371 176.870 0.049 0.000 1.010 377 L CA -0.449 54.411 54.840 0.033 0.000 0.814 377 L CB 1.569 43.639 42.059 0.018 0.000 1.304 377 L HN 0.618 nan 8.230 nan 0.000 0.441 378 T N 1.475 116.079 114.554 0.082 0.000 2.848 378 T HA 0.595 4.943 4.350 -0.003 0.000 0.285 378 T C -0.743 174.028 174.700 0.118 0.000 0.995 378 T CA -0.504 61.649 62.100 0.088 0.000 0.970 378 T CB 0.487 69.399 68.868 0.074 0.000 0.976 378 T HN 0.350 nan 8.240 nan 0.000 0.441 379 L N 5.178 126.484 121.223 0.138 0.000 2.407 379 L HA 0.372 4.710 4.340 -0.003 0.000 0.282 379 L C 1.933 178.879 176.870 0.127 0.000 1.110 379 L CA -0.528 54.410 54.840 0.164 0.000 0.863 379 L CB 0.575 42.765 42.059 0.219 0.000 1.207 379 L HN 0.972 nan 8.230 nan 0.000 0.454 380 A N 3.557 126.443 122.820 0.110 0.000 1.927 380 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 380 A C 2.098 179.727 177.584 0.076 0.000 1.185 380 A CA 2.116 54.203 52.037 0.084 0.000 0.639 380 A CB -0.775 18.269 19.000 0.072 0.000 0.820 380 A HN 0.867 nan 8.150 nan 0.000 0.451 381 G N -1.982 106.865 108.800 0.079 0.000 2.813 381 G HA2 0.126 4.084 3.960 -0.003 0.000 0.209 381 G HA3 0.126 4.084 3.960 -0.003 0.000 0.209 381 G C 0.609 175.553 174.900 0.074 0.000 1.150 381 G CA 0.610 45.749 45.100 0.065 0.000 0.785 381 G HN 0.574 nan 8.290 nan 0.000 0.535 382 c N 1.064 119.723 118.600 0.099 0.000 2.576 382 c HA 0.424 4.992 4.570 -0.003 0.000 0.401 382 c C 1.436 175.583 174.090 0.096 0.000 1.314 382 c CA -0.288 56.108 56.329 0.111 0.000 1.855 382 c CB 0.074 42.674 42.510 0.151 0.000 2.537 382 c HN 0.625 nan 8.230 nan 0.000 0.578 383 E N 1.545 121.798 120.200 0.089 0.000 2.413 383 E HA 0.040 4.388 4.350 -0.003 0.000 0.203 383 E C 0.267 176.927 176.600 0.099 0.000 0.957 383 E CA 0.141 56.589 56.400 0.080 0.000 0.950 383 E CB 0.292 30.028 29.700 0.060 0.000 0.957 383 E HN 0.753 nan 8.360 nan 0.000 0.497 384 E N 2.097 122.370 120.200 0.122 0.000 1.986 384 E HA 0.169 4.517 4.350 -0.003 0.000 0.264 384 E C -0.663 176.109 176.600 0.287 0.000 1.023 384 E CA -0.183 56.319 56.400 0.169 0.000 0.834 384 E CB 0.353 30.125 29.700 0.120 0.000 1.111 384 E HN 0.010 nan 8.360 nan 0.000 0.417 385 R N 2.045 122.700 120.500 0.258 0.000 2.856 385 R HA 0.387 4.725 4.340 -0.003 0.000 0.258 385 R C -0.098 176.268 176.300 0.111 0.000 1.066 385 R CA -0.937 55.312 56.100 0.249 0.000 1.045 385 R CB 0.999 31.370 30.300 0.120 0.000 1.178 385 R HN 0.489 nan 8.270 nan 0.000 0.499 386 N N -0.470 118.151 118.700 -0.132 0.000 2.619 386 N HA 0.266 5.004 4.740 -0.003 0.000 0.294 386 N C 0.216 175.571 175.510 -0.258 0.000 1.279 386 N CA -0.596 52.196 53.050 -0.430 0.000 0.867 386 N CB 0.536 38.373 38.487 -1.083 0.000 1.329 386 N HN 0.498 nan 8.380 nan 0.000 0.557 387 A N -0.945 121.715 122.820 -0.267 0.000 2.070 387 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 387 A C 1.422 178.902 177.584 -0.173 0.000 1.159 387 A CA 1.122 53.051 52.037 -0.181 0.000 0.656 387 A CB -0.616 18.284 19.000 -0.167 0.000 0.800 387 A HN 0.622 nan 8.150 nan 0.000 0.453 388 Q N -1.363 118.298 119.800 -0.231 0.000 2.365 388 Q HA 0.163 4.501 4.340 -0.003 0.000 0.203 388 Q C 1.161 177.073 176.000 -0.146 0.000 0.929 388 Q CA 0.686 56.364 55.803 -0.210 0.000 0.948 388 Q CB 0.107 28.660 28.738 -0.307 0.000 1.043 388 Q HN 0.942 nan 8.270 nan 0.000 0.505 389 G N 1.107 109.842 108.800 -0.108 0.000 2.143 389 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.249 389 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.249 389 G C 0.234 175.138 174.900 0.007 0.000 0.981 389 G CA 0.305 45.382 45.100 -0.038 0.000 0.665 389 G HN 0.269 nan 8.290 nan 0.000 0.528 390 M N -0.128 119.469 119.600 -0.006 0.000 2.250 390 M HA 0.448 4.926 4.480 -0.003 0.000 0.344 390 M C 0.967 177.449 176.300 0.303 0.000 1.150 390 M CA -0.449 54.924 55.300 0.122 0.000 1.147 390 M CB 1.354 34.029 32.600 0.125 0.000 1.498 390 M HN 0.273 nan 8.290 nan 0.000 0.461 391 c N 2.118 120.905 118.600 0.311 0.000 2.370 391 c HA 0.564 5.132 4.570 -0.003 0.000 0.354 391 c C 0.734 175.004 174.090 0.300 0.000 1.218 391 c CA -0.576 55.945 56.329 0.320 0.000 2.154 391 c CB 0.698 43.358 42.510 0.251 0.000 2.391 391 c HN 0.965 nan 8.230 nan 0.000 0.540 392 S N 4.373 120.119 115.700 0.076 0.000 2.593 392 S HA 0.149 4.617 4.470 -0.003 0.000 0.269 392 S C 0.864 175.368 174.600 -0.159 0.000 1.334 392 S CA -0.434 57.502 58.200 -0.441 0.000 1.015 392 S CB 0.679 63.542 63.200 -0.560 0.000 0.912 392 S HN 0.909 nan 8.310 nan 0.000 0.541 393 L N 2.132 123.214 121.223 -0.235 0.000 2.079 393 L HA 0.001 4.339 4.340 -0.003 0.000 0.210 393 L C 2.535 179.421 176.870 0.027 0.000 1.081 393 L CA 2.426 57.246 54.840 -0.034 0.000 0.752 393 L CB -1.555 40.461 42.059 -0.072 0.000 0.896 393 L HN 0.944 nan 8.230 nan 0.000 0.433 394 A N -0.599 122.185 122.820 -0.060 0.000 1.902 394 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 394 A C 2.347 179.932 177.584 0.002 0.000 1.181 394 A CA 1.524 53.542 52.037 -0.032 0.000 0.623 394 A CB -1.558 17.405 19.000 -0.060 0.000 0.818 394 A HN 0.529 nan 8.150 nan 0.000 0.443 395 G N -1.313 107.499 108.800 0.020 0.000 2.421 395 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 395 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 395 G C 1.518 176.480 174.900 0.103 0.000 1.171 395 G CA 1.076 46.211 45.100 0.059 0.000 0.775 395 G HN 0.516 nan 8.290 nan 0.000 0.543 396 F N 1.906 121.863 119.950 0.013 0.000 2.102 396 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 396 F C 2.891 178.696 175.800 0.009 0.000 1.105 396 F CA 2.108 60.129 58.000 0.035 0.000 1.239 396 F CB -0.286 38.748 39.000 0.057 0.000 0.991 396 F HN 0.112 nan 8.300 nan 0.000 0.474 397 T N 0.010 114.527 114.554 -0.062 0.000 2.759 397 T HA -0.285 4.063 4.350 -0.003 0.000 0.269 397 T C 1.854 176.446 174.700 -0.180 0.000 1.042 397 T CA 1.705 63.704 62.100 -0.169 0.000 1.140 397 T CB -0.390 68.454 68.868 -0.040 0.000 0.864 397 T HN 0.459 nan 8.240 nan 0.000 0.455 398 Q N 0.205 119.941 119.800 -0.107 0.000 2.079 398 Q HA -0.035 4.303 4.340 -0.003 0.000 0.200 398 Q C 2.318 178.252 176.000 -0.111 0.000 0.974 398 Q CA 1.133 56.886 55.803 -0.085 0.000 0.840 398 Q CB -0.233 28.481 28.738 -0.040 0.000 0.898 398 Q HN 0.523 nan 8.270 nan 0.000 0.430 399 I N -0.006 120.485 120.570 -0.131 0.000 2.208 399 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 399 I C 2.230 178.229 176.117 -0.196 0.000 1.097 399 I CA 0.870 62.094 61.300 -0.127 0.000 1.363 399 I CB -0.209 37.740 38.000 -0.085 0.000 1.051 399 I HN 0.114 nan 8.210 nan 0.000 0.413 400 V N 1.132 120.835 119.914 -0.352 0.000 2.307 400 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 400 V C 2.098 178.075 176.094 -0.195 0.000 1.045 400 V CA 1.865 63.966 62.300 -0.332 0.000 1.024 400 V CB -0.791 30.733 31.823 -0.500 0.000 0.651 400 V HN 0.452 nan 8.190 nan 0.000 0.449 401 N N 0.064 118.663 118.700 -0.168 0.000 2.289 401 N HA -0.169 4.569 4.740 -0.003 0.000 0.184 401 N C 1.778 177.238 175.510 -0.084 0.000 1.016 401 N CA 1.269 54.253 53.050 -0.111 0.000 0.872 401 N CB -0.151 38.281 38.487 -0.091 0.000 0.973 401 N HN 0.616 nan 8.380 nan 0.000 0.433 402 E N -0.248 119.903 120.200 -0.081 0.000 2.340 402 E HA 0.172 4.520 4.350 -0.003 0.000 0.194 402 E C 1.690 178.258 176.600 -0.054 0.000 0.996 402 E CA 0.289 56.654 56.400 -0.058 0.000 0.869 402 E CB 0.195 29.867 29.700 -0.046 0.000 0.835 402 E HN 0.302 nan 8.360 nan 0.000 0.493 403 A N 2.064 124.844 122.820 -0.067 0.000 1.898 403 A HA -0.061 4.257 4.320 -0.003 0.000 0.214 403 A C 1.340 178.892 177.584 -0.053 0.000 1.183 403 A CA 0.248 52.253 52.037 -0.053 0.000 0.622 403 A CB -0.386 18.581 19.000 -0.055 0.000 0.824 403 A HN 0.166 nan 8.150 nan 0.000 0.444 404 R N 0.006 120.466 120.500 -0.068 0.000 2.734 404 R HA 0.232 4.570 4.340 -0.003 0.000 0.266 404 R C -0.894 175.376 176.300 -0.051 0.000 1.044 404 R CA -0.038 56.025 56.100 -0.062 0.000 1.128 404 R CB 0.206 30.461 30.300 -0.075 0.000 1.010 404 R HN 0.163 nan 8.270 nan 0.000 0.461 405 I N 3.814 124.356 120.570 -0.045 0.000 2.330 405 I HA 0.189 4.357 4.170 -0.003 0.000 0.286 405 I C -1.726 174.367 176.117 -0.040 0.000 1.025 405 I CA -3.070 58.206 61.300 -0.039 0.000 1.197 405 I CB 1.134 39.113 38.000 -0.035 0.000 1.358 405 I HN 0.496 nan 8.210 nan 0.000 0.467 406 P HA -0.189 nan 4.420 nan 0.000 0.216 406 P C 1.500 178.780 177.300 -0.034 0.000 1.154 406 P CA 1.532 64.609 63.100 -0.037 0.000 0.865 406 P CB 0.441 32.121 31.700 -0.034 0.000 0.789 407 A N -1.682 121.120 122.820 -0.031 0.000 2.121 407 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 407 A C 1.935 179.502 177.584 -0.028 0.000 1.154 407 A CA 1.306 53.326 52.037 -0.028 0.000 0.679 407 A CB -1.496 17.489 19.000 -0.025 0.000 0.795 407 A HN 0.269 nan 8.150 nan 0.000 0.458 408 c N 0.586 119.167 118.600 -0.031 0.000 2.791 408 c HA 0.240 4.808 4.570 -0.003 0.000 0.270 408 c C 1.569 175.638 174.090 -0.035 0.000 1.257 408 c CA -0.141 56.169 56.329 -0.031 0.000 1.699 408 c CB -1.788 40.703 42.510 -0.031 0.000 1.904 408 c HN 0.663 nan 8.230 nan 0.000 0.603 409 S N 0.943 116.620 115.700 -0.038 0.000 2.593 409 S HA 0.592 5.060 4.470 -0.003 0.000 0.269 409 S C -0.286 174.291 174.600 -0.039 0.000 1.334 409 S CA -0.211 57.963 58.200 -0.043 0.000 1.015 409 S CB 0.701 63.873 63.200 -0.047 0.000 0.912 409 S HN 0.427 nan 8.310 nan 0.000 0.541 410 L N 0.000 121.197 121.223 -0.043 0.000 2.949 410 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 410 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 410 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 410 L HN 0.000 nan 8.230 nan 0.000 0.502