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 3iwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIKTIESLS DLTQLKKAYF DSSIVPLDGX WHFGFAPXAK HFGFYVNKNL DATA SEQUENCE VGFCCVNDDG YLLQYYLQPE FQLCSQELFT LISQQNSSVI GEVKGAFVST DATA SEQUENCE AELNYQALCL DNSATFKVNS LXYQHNTKLA XXNLEXIDXQ IAGTEQLTAF DATA SEQUENCE VTFAAANIGA PEQWLTQYYG NLIERKELFG YWHKGKLLAA GECRLFDQYQ DATA SEQUENCE TEYADLGXIV AQSNRGQGIA KKVLTFLTKH AATQGLTSIC STESNNVAAQ DATA SEQUENCE KAIAHAGFTS AHRIVQFEFK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.860 175.800 0.100 0.000 0.967 2 F CA 0.000 58.045 58.000 0.076 0.000 1.383 2 F CB 0.000 39.002 39.000 0.003 0.000 1.145 3 K N 3.749 124.387 120.400 0.397 0.000 2.213 3 K HA 0.744 5.064 4.320 -0.000 0.000 0.270 3 K C -0.735 176.092 176.600 0.378 0.000 1.002 3 K CA -0.260 56.200 56.287 0.289 0.000 0.868 3 K CB 1.235 33.849 32.500 0.189 0.000 1.093 3 K HN 0.458 nan 8.250 nan 0.000 0.454 4 I N 3.066 123.807 120.570 0.284 0.000 2.365 4 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 4 I C 0.045 176.322 176.117 0.266 0.000 1.004 4 I CA -0.309 61.190 61.300 0.332 0.000 1.311 4 I CB 1.075 39.211 38.000 0.228 0.000 1.401 4 I HN 0.281 nan 8.210 nan 0.000 0.491 5 K N 3.279 123.881 120.400 0.337 0.000 2.426 5 K HA 0.434 4.753 4.320 -0.000 0.000 0.251 5 K C -0.661 176.125 176.600 0.311 0.000 0.941 5 K CA -0.836 55.584 56.287 0.223 0.000 0.808 5 K CB 2.381 34.870 32.500 -0.019 0.000 1.265 5 K HN 0.468 nan 8.250 nan 0.000 0.432 6 T N 2.042 116.726 114.554 0.218 0.000 2.918 6 T HA 0.311 4.661 4.350 -0.000 0.000 0.302 6 T C -0.112 174.580 174.700 -0.013 0.000 1.045 6 T CA -0.066 62.054 62.100 0.034 0.000 1.114 6 T CB 0.205 69.085 68.868 0.019 0.000 0.965 6 T HN 0.269 nan 8.240 nan 0.000 0.540 7 I N 3.968 124.470 120.570 -0.112 0.000 2.418 7 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 7 I C 0.475 176.539 176.117 -0.088 0.000 1.008 7 I CA -0.513 60.756 61.300 -0.053 0.000 1.104 7 I CB 2.060 40.032 38.000 -0.047 0.000 1.264 7 I HN 0.708 nan 8.210 nan 0.000 0.438 8 E N 2.493 122.657 120.200 -0.060 0.000 2.102 8 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 8 E C 0.617 177.171 176.600 -0.077 0.000 0.971 8 E CA 0.652 57.015 56.400 -0.062 0.000 0.821 8 E CB 0.319 29.997 29.700 -0.037 0.000 0.777 8 E HN 0.401 nan 8.360 nan 0.000 0.460 9 S N 0.432 116.090 115.700 -0.070 0.000 2.420 9 S HA 0.152 4.622 4.470 -0.000 0.000 0.313 9 S C 0.560 175.090 174.600 -0.118 0.000 1.079 9 S CA -0.477 57.678 58.200 -0.075 0.000 1.104 9 S CB 0.185 63.359 63.200 -0.044 0.000 0.969 9 S HN 0.035 nan 8.310 nan 0.000 0.471 10 L N 5.021 126.148 121.223 -0.161 0.000 2.349 10 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 10 L C 2.727 179.507 176.870 -0.150 0.000 1.130 10 L CA 1.658 56.359 54.840 -0.232 0.000 0.791 10 L CB -1.298 40.611 42.059 -0.250 0.000 0.918 10 L HN 0.851 nan 8.230 nan 0.000 0.444 11 S N -1.102 114.545 115.700 -0.089 0.000 2.387 11 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 11 S C 1.916 176.484 174.600 -0.053 0.000 1.035 11 S CA 1.421 59.590 58.200 -0.051 0.000 1.014 11 S CB -0.465 62.717 63.200 -0.031 0.000 0.836 11 S HN 0.448 nan 8.310 nan 0.000 0.466 12 D N 1.050 121.411 120.400 -0.064 0.000 2.311 12 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 12 D C 1.336 177.581 176.300 -0.091 0.000 0.972 12 D CA 0.787 54.755 54.000 -0.053 0.000 0.887 12 D CB -0.182 40.596 40.800 -0.036 0.000 0.915 12 D HN 0.519 nan 8.370 nan 0.000 0.497 13 L N -0.971 120.161 121.223 -0.152 0.000 2.766 13 L HA 0.093 4.433 4.340 -0.000 0.000 0.242 13 L C 1.987 178.761 176.870 -0.161 0.000 1.136 13 L CA -0.031 54.667 54.840 -0.238 0.000 0.933 13 L CB 0.243 42.016 42.059 -0.477 0.000 1.241 13 L HN -0.156 nan 8.230 nan 0.000 0.522 14 T N 0.089 114.607 114.554 -0.060 0.000 2.649 14 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 14 T C 1.856 176.593 174.700 0.062 0.000 1.036 14 T CA 1.882 64.002 62.100 0.032 0.000 1.157 14 T CB -0.040 68.852 68.868 0.040 0.000 0.861 14 T HN 0.391 nan 8.240 nan 0.000 0.445 15 Q N -0.248 119.570 119.800 0.030 0.000 2.049 15 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 15 Q C 2.536 178.541 176.000 0.008 0.000 0.971 15 Q CA 0.925 56.754 55.803 0.044 0.000 0.833 15 Q CB -0.206 28.560 28.738 0.046 0.000 0.896 15 Q HN 0.480 nan 8.270 nan 0.000 0.434 16 L N 0.686 121.895 121.223 -0.023 0.000 2.046 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 16 L C 2.412 179.195 176.870 -0.146 0.000 1.077 16 L CA 1.119 55.934 54.840 -0.042 0.000 0.747 16 L CB -0.343 41.771 42.059 0.092 0.000 0.896 16 L HN 0.121 nan 8.230 nan 0.000 0.432 17 K N 0.251 120.557 120.400 -0.155 0.000 2.057 17 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 17 K C 2.124 178.665 176.600 -0.098 0.000 1.049 17 K CA 1.247 57.450 56.287 -0.140 0.000 0.931 17 K CB -0.173 32.295 32.500 -0.053 0.000 0.714 17 K HN 0.234 nan 8.250 nan 0.000 0.440 18 K N 0.897 121.302 120.400 0.008 0.000 2.097 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 18 K C 2.060 178.656 176.600 -0.007 0.000 1.049 18 K CA 1.205 57.533 56.287 0.067 0.000 0.933 18 K CB -0.040 32.623 32.500 0.271 0.000 0.717 18 K HN 0.100 nan 8.250 nan 0.000 0.442 19 A N 0.271 123.035 122.820 -0.094 0.000 1.929 19 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 19 A C 1.990 179.409 177.584 -0.275 0.000 1.176 19 A CA 1.168 53.121 52.037 -0.140 0.000 0.628 19 A CB -0.838 18.080 19.000 -0.136 0.000 0.816 19 A HN 0.552 nan 8.150 nan 0.000 0.444 20 Y N -0.106 119.789 120.300 -0.675 0.000 2.081 20 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 20 Y C 1.902 177.558 175.900 -0.406 0.000 1.163 20 Y CA 2.145 59.870 58.100 -0.624 0.000 1.135 20 Y CB -0.603 37.465 38.460 -0.653 0.000 0.970 20 Y HN 0.285 nan 8.280 nan 0.000 0.498 21 F N 0.515 120.302 119.950 -0.272 0.000 2.146 21 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 21 F C 2.269 177.944 175.800 -0.208 0.000 1.096 21 F CA 1.641 59.445 58.000 -0.326 0.000 1.275 21 F CB -0.947 37.830 39.000 -0.373 0.000 1.008 21 F HN 0.037 nan 8.300 nan 0.000 0.480 22 D N -0.164 120.259 120.400 0.039 0.000 2.158 22 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 22 D C 2.405 178.707 176.300 0.004 0.000 0.995 22 D CA 1.769 55.795 54.000 0.044 0.000 0.846 22 D CB -0.601 40.235 40.800 0.061 0.000 0.941 22 D HN 0.308 nan 8.370 nan 0.000 0.456 23 S N 0.080 115.756 115.700 -0.040 0.000 2.447 23 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 23 S C 1.088 175.644 174.600 -0.074 0.000 1.006 23 S CA 0.358 58.544 58.200 -0.023 0.000 0.957 23 S CB -0.456 62.761 63.200 0.028 0.000 0.773 23 S HN 0.214 nan 8.310 nan 0.000 0.507 24 S N 1.350 116.962 115.700 -0.146 0.000 2.560 24 S HA 0.234 4.704 4.470 -0.000 0.000 0.284 24 S C 1.154 175.697 174.600 -0.095 0.000 1.327 24 S CA -0.774 57.331 58.200 -0.160 0.000 1.055 24 S CB 0.142 63.221 63.200 -0.202 0.000 0.868 24 S HN 0.199 nan 8.310 nan 0.000 0.506 25 I N 2.261 122.772 120.570 -0.098 0.000 2.353 25 I HA 0.019 4.189 4.170 -0.000 0.000 0.248 25 I C 1.138 177.207 176.117 -0.079 0.000 1.119 25 I CA 0.951 62.223 61.300 -0.047 0.000 1.417 25 I CB -1.572 36.441 38.000 0.022 0.000 1.078 25 I HN 0.764 nan 8.210 nan 0.000 0.421 26 V N -2.153 117.637 119.914 -0.207 0.000 3.126 26 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 26 V C -2.686 173.247 176.094 -0.267 0.000 1.138 26 V CA -2.245 59.918 62.300 -0.228 0.000 1.034 26 V CB 1.227 32.874 31.823 -0.293 0.000 1.075 26 V HN -0.095 nan 8.190 nan 0.000 0.442 27 P HA 0.200 nan 4.420 nan 0.000 0.265 27 P C -0.525 176.635 177.300 -0.233 0.000 1.193 27 P CA 0.178 63.035 63.100 -0.405 0.000 0.765 27 P CB 0.538 31.729 31.700 -0.849 0.000 0.823 28 L N 1.709 122.854 121.223 -0.130 0.000 2.439 28 L HA 0.284 4.624 4.340 -0.000 0.000 0.259 28 L C 0.995 177.993 176.870 0.214 0.000 1.129 28 L CA -0.691 54.144 54.840 -0.007 0.000 0.803 28 L CB 0.123 42.089 42.059 -0.154 0.000 1.161 28 L HN 0.318 nan 8.230 nan 0.000 0.462 29 D N 0.724 121.335 120.400 0.352 0.000 2.412 29 D HA 0.205 4.845 4.640 -0.000 0.000 0.257 29 D C 0.606 177.234 176.300 0.548 0.000 1.217 29 D CA 0.230 54.502 54.000 0.453 0.000 0.897 29 D CB 0.949 42.036 40.800 0.479 0.000 1.132 29 D HN 0.576 nan 8.370 nan 0.000 0.493 33 H N -1.189 117.964 119.070 0.139 0.000 2.582 33 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 33 H C 1.116 176.151 175.328 -0.487 0.000 0.962 33 H CA 1.337 57.309 56.048 -0.126 0.000 1.230 33 H CB 0.110 29.749 29.762 -0.205 0.000 1.445 33 H HN -0.025 nan 8.280 nan 0.000 0.528 34 F N -1.631 118.513 119.950 0.323 0.000 2.706 34 F HA 0.361 4.888 4.527 -0.000 0.000 0.308 34 F C 1.964 177.832 175.800 0.113 0.000 1.095 34 F CA 0.264 58.401 58.000 0.228 0.000 1.244 34 F CB 0.380 39.517 39.000 0.228 0.000 1.063 34 F HN 0.108 nan 8.300 nan 0.000 0.582 35 G N -0.168 108.685 108.800 0.088 0.000 2.760 35 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.214 35 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.214 35 G C 1.284 176.188 174.900 0.007 0.000 1.212 35 G CA 0.273 45.349 45.100 -0.041 0.000 0.858 35 G HN 0.042 nan 8.290 nan 0.000 0.611 36 F N 2.081 122.012 119.950 -0.032 0.000 2.084 36 F HA 0.188 4.714 4.527 -0.000 0.000 0.296 36 F C 3.108 178.923 175.800 0.026 0.000 1.111 36 F CA 0.539 58.490 58.000 -0.081 0.000 1.224 36 F CB -1.118 37.711 39.000 -0.286 0.000 0.991 36 F HN 0.239 nan 8.300 nan 0.000 0.471 37 A N 0.241 123.211 122.820 0.249 0.000 1.892 37 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 37 A C -1.088 176.695 177.584 0.333 0.000 1.188 37 A CA 0.889 53.080 52.037 0.256 0.000 0.631 37 A CB -2.217 16.945 19.000 0.269 0.000 0.822 37 A HN 0.201 nan 8.150 nan 0.000 0.447 41 K N 1.188 121.602 120.400 0.023 0.000 2.298 41 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 41 K C -0.823 175.630 176.600 -0.244 0.000 1.032 41 K CA -0.060 56.183 56.287 -0.074 0.000 0.958 41 K CB 0.223 32.679 32.500 -0.074 0.000 0.978 41 K HN 0.712 nan 8.250 nan 0.000 0.472 42 H N 2.787 121.614 119.070 -0.406 0.000 2.524 42 H HA 0.332 4.888 4.556 -0.000 0.000 0.353 42 H C -0.818 174.118 175.328 -0.655 0.000 1.136 42 H CA -0.510 55.341 56.048 -0.329 0.000 1.193 42 H CB 1.064 30.712 29.762 -0.190 0.000 1.558 42 H HN 0.348 nan 8.280 nan 0.000 0.515 43 F N -0.152 119.810 119.950 0.019 0.000 2.563 43 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 43 F C 0.741 176.376 175.800 -0.275 0.000 1.076 43 F CA -0.824 57.131 58.000 -0.075 0.000 0.921 43 F CB 2.085 41.037 39.000 -0.080 0.000 1.209 43 F HN 0.511 nan 8.300 nan 0.000 0.462 44 G N 0.764 109.564 108.800 0.001 0.000 2.432 44 G HA2 0.670 4.630 3.960 -0.000 0.000 0.331 44 G HA3 0.670 4.630 3.960 -0.000 0.000 0.331 44 G C -1.971 172.868 174.900 -0.102 0.000 1.170 44 G CA -0.479 44.498 45.100 -0.205 0.000 0.943 44 G HN 0.288 nan 8.290 nan 0.000 0.483 45 F N 0.359 120.237 119.950 -0.121 0.000 2.426 45 F HA 0.490 5.017 4.527 -0.000 0.000 0.348 45 F C -0.826 174.910 175.800 -0.107 0.000 1.124 45 F CA -1.430 56.513 58.000 -0.096 0.000 1.008 45 F CB 1.780 40.546 39.000 -0.390 0.000 1.139 45 F HN 0.256 nan 8.300 nan 0.000 0.452 46 Y N 1.994 122.514 120.300 0.366 0.000 2.326 46 Y HA 0.537 5.087 4.550 -0.000 0.000 0.331 46 Y C -0.377 175.694 175.900 0.286 0.000 0.962 46 Y CA -1.011 57.246 58.100 0.262 0.000 1.167 46 Y CB 1.941 40.510 38.460 0.181 0.000 1.148 46 Y HN 0.277 nan 8.280 nan 0.000 0.463 47 V N 4.600 124.702 119.914 0.313 0.000 2.348 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.270 47 V C 0.463 176.664 176.094 0.180 0.000 1.037 47 V CA -0.389 62.017 62.300 0.177 0.000 0.872 47 V CB 0.649 32.555 31.823 0.138 0.000 1.002 47 V HN 1.008 nan 8.190 nan 0.000 0.464 48 N N 4.251 123.038 118.700 0.145 0.000 2.725 48 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 48 N C 0.768 176.362 175.510 0.139 0.000 1.103 48 N CA 1.064 54.181 53.050 0.113 0.000 0.707 48 N CB -0.670 37.866 38.487 0.081 0.000 1.043 48 N HN 0.843 nan 8.380 nan 0.000 0.553 49 K N -1.707 118.818 120.400 0.208 0.000 3.423 49 K HA -0.255 4.065 4.320 -0.000 0.000 0.306 49 K C -0.905 175.864 176.600 0.281 0.000 1.331 49 K CA 1.137 57.568 56.287 0.240 0.000 0.905 49 K CB -1.349 31.224 32.500 0.121 0.000 1.332 49 K HN 0.603 nan 8.250 nan 0.000 0.473 50 N N 1.056 119.905 118.700 0.249 0.000 2.400 50 N HA 0.211 4.951 4.740 -0.000 0.000 0.288 50 N C -0.881 174.673 175.510 0.074 0.000 1.024 50 N CA -0.554 52.602 53.050 0.176 0.000 0.894 50 N CB 0.755 39.320 38.487 0.130 0.000 1.173 50 N HN 0.053 nan 8.380 nan 0.000 0.487 51 L N 6.037 127.209 121.223 -0.084 0.000 2.515 51 L HA 0.067 4.407 4.340 -0.000 0.000 0.281 51 L C 0.735 177.512 176.870 -0.156 0.000 1.131 51 L CA 0.297 54.896 54.840 -0.401 0.000 0.905 51 L CB 0.373 42.215 42.059 -0.362 0.000 1.246 51 L HN 0.513 nan 8.230 nan 0.000 0.463 52 V N 2.263 122.105 119.914 -0.119 0.000 3.528 52 V HA 0.800 4.920 4.120 -0.000 0.000 0.294 52 V C 0.627 176.677 176.094 -0.073 0.000 1.404 52 V CA 0.523 62.790 62.300 -0.055 0.000 1.065 52 V CB -0.320 31.442 31.823 -0.103 0.000 0.904 52 V HN 0.798 nan 8.190 nan 0.000 0.435 53 G N 0.408 109.191 108.800 -0.028 0.000 2.441 53 G HA2 0.621 4.581 3.960 -0.000 0.000 0.294 53 G HA3 0.621 4.581 3.960 -0.000 0.000 0.294 53 G C -1.576 173.244 174.900 -0.134 0.000 1.393 53 G CA -0.135 44.995 45.100 0.050 0.000 0.796 53 G HN 1.005 nan 8.290 nan 0.000 0.494 54 F N -1.590 118.070 119.950 -0.483 0.000 2.741 54 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 54 F C -0.354 175.012 175.800 -0.723 0.000 1.153 54 F CA -1.117 56.360 58.000 -0.872 0.000 0.931 54 F CB 0.991 39.748 39.000 -0.405 0.000 1.335 54 F HN 1.255 nan 8.300 nan 0.000 0.460 55 C N 0.632 119.619 119.300 -0.521 0.000 3.291 55 C HA 0.944 5.404 4.460 -0.000 0.000 0.316 55 C C -0.585 174.431 174.990 0.045 0.000 1.391 55 C CA -0.805 58.059 59.018 -0.257 0.000 1.394 55 C CB 1.079 28.828 27.740 0.015 0.000 1.744 55 C HN 1.672 nan 8.230 nan 0.000 0.461 56 C N 0.980 120.261 119.300 -0.033 0.000 2.698 56 C HA 0.896 5.356 4.460 -0.000 0.000 0.309 56 C C -0.835 174.189 174.990 0.056 0.000 1.186 56 C CA -0.435 58.492 59.018 -0.153 0.000 1.474 56 C CB 0.401 27.709 27.740 -0.720 0.000 2.020 56 C HN 1.021 nan 8.230 nan 0.000 0.474 57 V N 4.689 124.680 119.914 0.127 0.000 2.487 57 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 57 V C 0.155 176.345 176.094 0.160 0.000 1.028 57 V CA -0.174 62.243 62.300 0.196 0.000 0.860 57 V CB 1.479 33.449 31.823 0.245 0.000 0.991 57 V HN 1.091 nan 8.190 nan 0.000 0.427 58 N N 2.725 121.537 118.700 0.186 0.000 2.285 58 N HA 0.072 4.812 4.740 -0.000 0.000 0.262 58 N C 0.588 176.174 175.510 0.126 0.000 1.299 58 N CA -0.224 52.908 53.050 0.137 0.000 0.930 58 N CB 0.392 38.948 38.487 0.115 0.000 1.157 58 N HN 0.476 nan 8.380 nan 0.000 0.532 59 D N -1.122 119.325 120.400 0.079 0.000 2.218 59 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 59 D C 0.357 176.710 176.300 0.089 0.000 0.976 59 D CA 1.013 55.053 54.000 0.066 0.000 0.853 59 D CB -0.162 40.652 40.800 0.023 0.000 0.939 59 D HN 0.521 nan 8.370 nan 0.000 0.481 60 D N -0.810 119.677 120.400 0.146 0.000 2.355 60 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 60 D C 1.284 177.696 176.300 0.186 0.000 1.004 60 D CA 0.761 54.889 54.000 0.213 0.000 0.880 60 D CB 0.646 41.641 40.800 0.325 0.000 0.911 60 D HN 0.275 nan 8.370 nan 0.000 0.528 61 G N 0.672 109.548 108.800 0.126 0.000 2.130 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 61 G C -0.384 174.401 174.900 -0.192 0.000 0.999 61 G CA -0.464 44.611 45.100 -0.041 0.000 0.686 61 G HN 0.268 nan 8.290 nan 0.000 0.515 62 Y N -0.597 119.781 120.300 0.131 0.000 2.335 62 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 62 Y C 0.745 176.796 175.900 0.252 0.000 0.977 62 Y CA -1.250 56.946 58.100 0.159 0.000 1.114 62 Y CB 1.351 39.992 38.460 0.301 0.000 1.182 62 Y HN 0.091 nan 8.280 nan 0.000 0.463 63 L N 3.808 125.245 121.223 0.356 0.000 2.514 63 L HA -0.026 4.314 4.340 -0.000 0.000 0.280 63 L C 0.745 177.947 176.870 0.553 0.000 1.223 63 L CA 1.007 56.087 54.840 0.399 0.000 0.864 63 L CB 0.183 42.506 42.059 0.440 0.000 1.118 63 L HN 0.788 nan 8.230 nan 0.000 0.494 64 L N 0.846 122.335 121.223 0.443 0.000 2.730 64 L HA 0.277 4.617 4.340 -0.000 0.000 0.236 64 L C 0.139 177.286 176.870 0.461 0.000 1.061 64 L CA 0.087 55.222 54.840 0.491 0.000 0.898 64 L CB 0.360 42.634 42.059 0.359 0.000 1.270 64 L HN 0.615 nan 8.230 nan 0.000 0.500 65 Q N -0.783 119.085 119.800 0.113 0.000 2.377 65 Q HA 0.457 4.797 4.340 -0.000 0.000 0.279 65 Q C -1.959 173.655 176.000 -0.643 0.000 1.049 65 Q CA -0.560 55.081 55.803 -0.270 0.000 0.825 65 Q CB 3.356 31.977 28.738 -0.196 0.000 1.401 65 Q HN -0.013 nan 8.270 nan 0.000 0.404 66 Y N 1.473 121.103 120.300 -1.116 0.000 2.482 66 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 66 Y C -2.318 173.265 175.900 -0.528 0.000 1.091 66 Y CA -0.684 56.945 58.100 -0.786 0.000 1.027 66 Y CB 1.626 39.762 38.460 -0.539 0.000 1.306 66 Y HN 0.734 nan 8.280 nan 0.000 0.446 67 Y N 6.610 126.231 120.300 -1.132 0.000 2.436 67 Y HA 0.641 5.191 4.550 -0.000 0.000 0.327 67 Y C -2.408 173.149 175.900 -0.570 0.000 1.138 67 Y CA -0.975 56.753 58.100 -0.621 0.000 1.042 67 Y CB 1.303 39.462 38.460 -0.501 0.000 1.302 67 Y HN 0.782 nan 8.280 nan 0.000 0.439 68 L N 5.901 126.558 121.223 -0.943 0.000 2.362 68 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 68 L C -0.411 175.984 176.870 -0.791 0.000 1.002 68 L CA -1.037 53.385 54.840 -0.696 0.000 0.818 68 L CB 2.211 44.002 42.059 -0.446 0.000 1.298 68 L HN 0.749 nan 8.230 nan 0.000 0.420 69 Q N 4.250 123.814 119.800 -0.392 0.000 2.326 69 Q HA -0.068 4.272 4.340 -0.000 0.000 0.314 69 Q C -1.422 174.672 176.000 0.156 0.000 1.091 69 Q CA -0.682 55.115 55.803 -0.009 0.000 0.974 69 Q CB 0.596 29.496 28.738 0.269 0.000 1.220 69 Q HN 0.340 nan 8.270 nan 0.000 0.398 70 P HA -0.212 nan 4.420 nan 0.000 0.222 70 P C 0.411 177.794 177.300 0.138 0.000 1.147 70 P CA 1.310 64.468 63.100 0.097 0.000 0.790 70 P CB 0.112 31.874 31.700 0.103 0.000 0.780 71 E N -0.349 119.956 120.200 0.175 0.000 2.463 71 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 71 E C -0.040 176.493 176.600 -0.112 0.000 1.083 71 E CA 0.186 56.579 56.400 -0.011 0.000 0.872 71 E CB -0.652 28.957 29.700 -0.152 0.000 0.966 71 E HN 0.254 nan 8.360 nan 0.000 0.491 72 F N 1.103 121.062 119.950 0.015 0.000 2.772 72 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 72 F C 1.774 177.599 175.800 0.042 0.000 1.136 72 F CA -0.920 57.107 58.000 0.046 0.000 1.322 72 F CB 0.192 39.273 39.000 0.136 0.000 0.967 72 F HN -0.094 nan 8.300 nan 0.000 0.513 73 Q N 1.344 121.234 119.800 0.151 0.000 2.135 73 Q HA -0.280 4.060 4.340 -0.000 0.000 0.218 73 Q C 1.844 177.895 176.000 0.085 0.000 1.058 73 Q CA 2.532 58.384 55.803 0.081 0.000 0.926 73 Q CB -0.700 28.057 28.738 0.032 0.000 1.065 73 Q HN 0.591 nan 8.270 nan 0.000 0.433 74 L N -1.368 119.901 121.223 0.078 0.000 2.068 74 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 74 L C 2.515 179.445 176.870 0.100 0.000 1.076 74 L CA 1.104 55.979 54.840 0.057 0.000 0.753 74 L CB -0.235 41.839 42.059 0.025 0.000 0.910 74 L HN 0.464 nan 8.230 nan 0.000 0.439 75 C N -1.302 118.099 119.300 0.168 0.000 2.411 75 C HA -0.174 4.286 4.460 -0.000 0.000 0.279 75 C C 3.213 178.391 174.990 0.314 0.000 1.288 75 C CA 1.179 60.369 59.018 0.287 0.000 1.764 75 C CB -0.860 27.085 27.740 0.343 0.000 1.974 75 C HN 0.559 nan 8.230 nan 0.000 0.498 76 S N 0.063 115.908 115.700 0.242 0.000 2.368 76 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 76 S C 1.971 176.611 174.600 0.066 0.000 1.030 76 S CA 1.566 59.846 58.200 0.133 0.000 0.999 76 S CB -0.217 63.065 63.200 0.137 0.000 0.844 76 S HN 0.734 nan 8.310 nan 0.000 0.459 77 Q N 0.266 120.088 119.800 0.037 0.000 2.079 77 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 77 Q C 2.257 178.256 176.000 -0.001 0.000 0.974 77 Q CA 1.412 57.207 55.803 -0.015 0.000 0.840 77 Q CB -0.231 28.489 28.738 -0.031 0.000 0.898 77 Q HN 0.637 nan 8.270 nan 0.000 0.430 78 E N 0.596 120.811 120.200 0.025 0.000 2.058 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 78 E C 2.013 178.606 176.600 -0.012 0.000 0.997 78 E CA 1.027 57.439 56.400 0.020 0.000 0.801 78 E CB -0.136 29.603 29.700 0.065 0.000 0.746 78 E HN 0.141 nan 8.360 nan 0.000 0.450 79 L N 0.481 121.690 121.223 -0.023 0.000 1.955 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 79 L C 2.167 178.927 176.870 -0.183 0.000 1.072 79 L CA 1.732 56.464 54.840 -0.180 0.000 0.755 79 L CB -0.829 40.947 42.059 -0.473 0.000 0.888 79 L HN 0.078 nan 8.230 nan 0.000 0.432 80 F N 0.089 119.871 119.950 -0.281 0.000 2.120 80 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 80 F C 2.390 177.984 175.800 -0.343 0.000 1.095 80 F CA 2.310 60.087 58.000 -0.372 0.000 1.249 80 F CB -0.697 37.991 39.000 -0.520 0.000 0.995 80 F HN 0.145 nan 8.300 nan 0.000 0.480 81 T N 1.031 115.557 114.554 -0.047 0.000 2.652 81 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 81 T C 1.862 176.445 174.700 -0.196 0.000 1.039 81 T CA 1.589 63.615 62.100 -0.124 0.000 1.153 81 T CB -0.725 68.096 68.868 -0.079 0.000 0.863 81 T HN 0.255 nan 8.240 nan 0.000 0.428 82 L N 1.089 122.215 121.223 -0.162 0.000 2.013 82 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 82 L C 2.137 178.879 176.870 -0.214 0.000 1.073 82 L CA 1.697 56.445 54.840 -0.154 0.000 0.753 82 L CB -0.704 41.285 42.059 -0.116 0.000 0.890 82 L HN 0.310 nan 8.230 nan 0.000 0.432 83 I N -0.673 119.721 120.570 -0.294 0.000 2.202 83 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 83 I C 2.500 178.365 176.117 -0.419 0.000 1.091 83 I CA 1.379 62.474 61.300 -0.341 0.000 1.368 83 I CB -0.600 37.166 38.000 -0.390 0.000 1.058 83 I HN 0.429 nan 8.210 nan 0.000 0.410 84 S N -0.014 115.290 115.700 -0.660 0.000 2.402 84 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 84 S C 1.711 176.022 174.600 -0.482 0.000 1.021 84 S CA 0.769 58.393 58.200 -0.961 0.000 0.974 84 S CB -0.378 61.907 63.200 -1.525 0.000 0.800 84 S HN 0.372 nan 8.310 nan 0.000 0.484 85 Q N 1.134 120.752 119.800 -0.303 0.000 2.225 85 Q HA 0.292 4.632 4.340 -0.000 0.000 0.222 85 Q C -0.114 175.816 176.000 -0.118 0.000 0.887 85 Q CA -0.036 55.670 55.803 -0.161 0.000 0.958 85 Q CB -0.517 28.146 28.738 -0.125 0.000 1.058 85 Q HN 0.542 nan 8.270 nan 0.000 0.459 86 Q N -1.691 118.032 119.800 -0.129 0.000 2.480 86 Q HA -0.308 4.032 4.340 -0.000 0.000 0.265 86 Q C -0.440 175.511 176.000 -0.082 0.000 1.072 86 Q CA 1.132 56.880 55.803 -0.090 0.000 1.018 86 Q CB -2.304 26.402 28.738 -0.053 0.000 1.433 86 Q HN 0.613 nan 8.270 nan 0.000 0.513 87 N N 0.009 118.653 118.700 -0.095 0.000 2.270 87 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 87 N C -0.072 175.393 175.510 -0.074 0.000 1.117 87 N CA 0.002 53.008 53.050 -0.073 0.000 0.845 87 N CB 0.624 39.072 38.487 -0.066 0.000 0.980 87 N HN 0.069 nan 8.380 nan 0.000 0.486 88 S N 0.426 116.066 115.700 -0.100 0.000 2.422 88 S HA 0.141 4.611 4.470 -0.000 0.000 0.283 88 S C 1.179 175.729 174.600 -0.083 0.000 1.163 88 S CA -0.673 57.466 58.200 -0.102 0.000 1.054 88 S CB 0.445 63.548 63.200 -0.161 0.000 0.967 88 S HN 0.171 nan 8.310 nan 0.000 0.499 89 S N 4.406 120.078 115.700 -0.047 0.000 2.368 89 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 89 S C 1.984 176.568 174.600 -0.027 0.000 1.044 89 S CA 1.680 59.865 58.200 -0.025 0.000 1.062 89 S CB -0.763 62.435 63.200 -0.003 0.000 0.931 89 S HN 0.891 nan 8.310 nan 0.000 0.440 90 V N 1.569 121.462 119.914 -0.034 0.000 2.346 90 V HA 0.037 4.157 4.120 -0.000 0.000 0.244 90 V C 1.842 177.878 176.094 -0.096 0.000 1.037 90 V CA 1.266 63.569 62.300 0.004 0.000 1.029 90 V CB -0.536 31.331 31.823 0.073 0.000 0.663 90 V HN 0.521 nan 8.190 nan 0.000 0.454 91 I N 1.074 121.416 120.570 -0.380 0.000 2.353 91 I HA 0.260 4.430 4.170 -0.000 0.000 0.248 91 I C 1.630 177.588 176.117 -0.265 0.000 1.119 91 I CA 1.092 61.954 61.300 -0.730 0.000 1.417 91 I CB -0.856 36.661 38.000 -0.805 0.000 1.078 91 I HN 0.678 nan 8.210 nan 0.000 0.421 92 G N 1.380 110.085 108.800 -0.158 0.000 2.584 92 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.229 92 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.229 92 G C -0.073 174.784 174.900 -0.073 0.000 1.320 92 G CA -0.003 45.052 45.100 -0.075 0.000 0.891 92 G HN 0.482 nan 8.290 nan 0.000 0.573 93 E N -0.431 119.744 120.200 -0.041 0.000 2.166 93 E HA 0.455 4.805 4.350 -0.000 0.000 0.279 93 E C 0.013 176.590 176.600 -0.039 0.000 1.095 93 E CA -0.624 55.754 56.400 -0.037 0.000 0.888 93 E CB 0.655 30.340 29.700 -0.025 0.000 1.041 93 E HN 0.621 nan 8.360 nan 0.000 0.414 94 V N 6.044 125.943 119.914 -0.024 0.000 2.435 94 V HA 0.157 4.277 4.120 -0.000 0.000 0.290 94 V C 0.797 176.884 176.094 -0.012 0.000 1.030 94 V CA -0.566 61.726 62.300 -0.013 0.000 0.881 94 V CB 1.578 33.447 31.823 0.077 0.000 0.983 94 V HN 0.800 nan 8.190 nan 0.000 0.445 95 K N 2.625 122.838 120.400 -0.313 0.000 2.314 95 K HA 0.408 4.728 4.320 -0.000 0.000 0.198 95 K C 0.823 176.987 176.600 -0.726 0.000 1.045 95 K CA 0.781 56.793 56.287 -0.457 0.000 0.988 95 K CB 0.548 32.632 32.500 -0.693 0.000 0.783 95 K HN 0.913 nan 8.250 nan 0.000 0.484 96 G N -0.293 107.829 108.800 -1.131 0.000 2.341 96 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 96 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 96 G C -1.943 172.534 174.900 -0.705 0.000 1.274 96 G CA -0.315 43.998 45.100 -1.312 0.000 0.853 96 G HN 0.111 nan 8.290 nan 0.000 0.493 97 A N -1.095 121.573 122.820 -0.253 0.000 2.572 97 A HA 0.844 5.163 4.320 -0.000 0.000 0.295 97 A C -1.812 175.771 177.584 -0.001 0.000 1.072 97 A CA -0.621 51.502 52.037 0.143 0.000 0.691 97 A CB 1.212 20.438 19.000 0.377 0.000 1.291 97 A HN 0.923 nan 8.150 nan 0.000 0.404 98 F N 0.636 120.733 119.950 0.245 0.000 2.469 98 F HA 0.721 5.248 4.527 -0.000 0.000 0.332 98 F C 0.230 176.057 175.800 0.045 0.000 1.103 98 F CA -0.507 57.517 58.000 0.040 0.000 0.979 98 F CB 2.254 41.194 39.000 -0.100 0.000 1.137 98 F HN 0.470 nan 8.300 nan 0.000 0.463 99 V N 2.278 122.229 119.914 0.060 0.000 3.023 99 V HA 0.562 4.682 4.120 -0.000 0.000 0.294 99 V C -1.013 175.059 176.094 -0.037 0.000 1.324 99 V CA -0.565 61.682 62.300 -0.088 0.000 0.979 99 V CB 2.405 33.916 31.823 -0.520 0.000 1.093 99 V HN 0.868 nan 8.190 nan 0.000 0.434 100 S N 2.344 118.047 115.700 0.005 0.000 2.690 100 S HA 0.389 4.859 4.470 -0.000 0.000 0.291 100 S C 1.144 175.762 174.600 0.029 0.000 1.138 100 S CA 0.239 58.443 58.200 0.005 0.000 1.013 100 S CB 1.487 64.688 63.200 0.002 0.000 1.053 100 S HN 1.620 nan 8.310 nan 0.000 0.539 101 T N -2.236 112.367 114.554 0.083 0.000 3.139 101 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 101 T C 1.243 176.060 174.700 0.194 0.000 1.164 101 T CA 0.669 62.851 62.100 0.136 0.000 1.075 101 T CB -0.604 68.354 68.868 0.150 0.000 0.904 101 T HN 0.895 nan 8.240 nan 0.000 0.540 102 A N 0.661 123.515 122.820 0.056 0.000 2.348 102 A HA 0.353 4.672 4.320 -0.000 0.000 0.224 102 A C 0.620 178.163 177.584 -0.068 0.000 1.227 102 A CA -0.437 51.546 52.037 -0.090 0.000 0.885 102 A CB 0.195 18.948 19.000 -0.411 0.000 0.933 102 A HN 0.611 nan 8.150 nan 0.000 0.506 103 E N 0.407 120.596 120.200 -0.017 0.000 2.103 103 E HA 0.421 4.771 4.350 -0.000 0.000 0.254 103 E C 0.322 176.958 176.600 0.061 0.000 0.940 103 E CA -0.259 56.152 56.400 0.017 0.000 0.771 103 E CB 1.018 30.793 29.700 0.126 0.000 1.153 103 E HN 0.368 nan 8.360 nan 0.000 0.428 104 L N 1.669 122.917 121.223 0.040 0.000 2.044 104 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 104 L C 1.660 178.545 176.870 0.025 0.000 1.075 104 L CA 1.328 56.182 54.840 0.024 0.000 0.747 104 L CB -0.265 41.806 42.059 0.020 0.000 0.903 104 L HN 0.474 nan 8.230 nan 0.000 0.435 105 N N -1.149 117.593 118.700 0.070 0.000 2.120 105 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 105 N C 1.818 177.379 175.510 0.085 0.000 1.024 105 N CA 1.141 54.232 53.050 0.069 0.000 0.852 105 N CB -0.143 38.407 38.487 0.106 0.000 1.003 105 N HN 0.253 nan 8.380 nan 0.000 0.424 106 Y N 1.815 122.139 120.300 0.040 0.000 2.220 106 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 106 Y C 2.346 178.161 175.900 -0.141 0.000 1.129 106 Y CA 1.301 59.410 58.100 0.015 0.000 1.161 106 Y CB -0.766 37.851 38.460 0.263 0.000 0.997 106 Y HN 0.100 nan 8.280 nan 0.000 0.522 107 Q N 0.229 119.954 119.800 -0.125 0.000 2.096 107 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 107 Q C 2.329 178.149 176.000 -0.300 0.000 0.982 107 Q CA 1.926 57.587 55.803 -0.237 0.000 0.850 107 Q CB -0.352 28.326 28.738 -0.100 0.000 0.901 107 Q HN 0.542 nan 8.270 nan 0.000 0.422 108 A N 0.852 123.536 122.820 -0.227 0.000 1.917 108 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 108 A C 2.048 179.399 177.584 -0.389 0.000 1.182 108 A CA 1.582 53.470 52.037 -0.249 0.000 0.633 108 A CB -0.772 18.125 19.000 -0.172 0.000 0.819 108 A HN 0.474 nan 8.150 nan 0.000 0.448 109 L N -1.082 119.812 121.223 -0.549 0.000 2.156 109 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 109 L C 2.677 178.968 176.870 -0.965 0.000 1.095 109 L CA 0.896 55.202 54.840 -0.891 0.000 0.770 109 L CB -0.675 40.497 42.059 -1.478 0.000 0.914 109 L HN 0.487 nan 8.230 nan 0.000 0.439 110 C N -0.043 118.764 119.300 -0.822 0.000 2.432 110 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 110 C C 2.750 177.271 174.990 -0.782 0.000 1.249 110 C CA 0.380 59.019 59.018 -0.631 0.000 1.725 110 C CB -0.793 26.487 27.740 -0.766 0.000 2.028 110 C HN 0.425 nan 8.230 nan 0.000 0.477 111 L N 0.946 121.699 121.223 -0.783 0.000 1.997 111 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 111 L C 2.328 179.000 176.870 -0.330 0.000 1.074 111 L CA 1.753 56.272 54.840 -0.534 0.000 0.763 111 L CB -0.818 41.041 42.059 -0.334 0.000 0.890 111 L HN 0.335 nan 8.230 nan 0.000 0.434 112 D N -0.272 119.945 120.400 -0.305 0.000 2.149 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 112 D C 1.565 177.770 176.300 -0.159 0.000 0.990 112 D CA 1.203 55.077 54.000 -0.210 0.000 0.839 112 D CB -0.199 40.467 40.800 -0.223 0.000 0.948 112 D HN 0.400 nan 8.370 nan 0.000 0.460 113 N N -0.337 118.262 118.700 -0.167 0.000 2.187 113 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 113 N C -0.377 175.151 175.510 0.029 0.000 1.152 113 N CA 0.029 53.026 53.050 -0.089 0.000 0.872 113 N CB 1.117 39.538 38.487 -0.111 0.000 1.025 113 N HN -0.086 nan 8.380 nan 0.000 0.514 114 S N -0.150 115.579 115.700 0.047 0.000 2.608 114 S HA 0.574 5.044 4.470 -0.000 0.000 0.291 114 S C 1.050 175.749 174.600 0.165 0.000 1.146 114 S CA -0.669 57.659 58.200 0.213 0.000 1.043 114 S CB 2.348 65.663 63.200 0.192 0.000 1.037 114 S HN 0.244 nan 8.310 nan 0.000 0.520 115 A N 1.955 124.895 122.820 0.200 0.000 1.862 115 A HA 0.289 4.609 4.320 -0.000 0.000 0.211 115 A C 1.177 178.873 177.584 0.187 0.000 1.220 115 A CA 1.108 53.235 52.037 0.150 0.000 0.616 115 A CB -0.630 18.442 19.000 0.120 0.000 0.878 115 A HN 0.810 nan 8.150 nan 0.000 0.453 116 T N -3.471 111.216 114.554 0.221 0.000 2.864 116 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 116 T C -0.653 174.244 174.700 0.329 0.000 1.082 116 T CA -0.335 61.906 62.100 0.235 0.000 1.009 116 T CB 1.666 70.590 68.868 0.094 0.000 1.234 116 T HN 1.103 nan 8.240 nan 0.000 0.526 117 F N -1.204 118.733 119.950 -0.022 0.000 2.686 117 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 117 F C -1.646 174.035 175.800 -0.197 0.000 1.128 117 F CA -1.251 56.631 58.000 -0.196 0.000 0.946 117 F CB 1.567 40.350 39.000 -0.361 0.000 1.336 117 F HN 1.036 nan 8.300 nan 0.000 0.457 118 K N 1.237 121.326 120.400 -0.518 0.000 2.536 118 K HA 0.766 5.086 4.320 -0.000 0.000 0.269 118 K C -2.003 174.458 176.600 -0.232 0.000 0.965 118 K CA -1.096 54.846 56.287 -0.575 0.000 0.860 118 K CB 2.300 34.571 32.500 -0.381 0.000 1.423 118 K HN 0.602 nan 8.250 nan 0.000 0.438 119 V N 2.348 122.173 119.914 -0.148 0.000 2.614 119 V HA 0.004 4.124 4.120 -0.000 0.000 0.291 119 V C 1.022 177.088 176.094 -0.047 0.000 1.049 119 V CA -0.298 61.972 62.300 -0.050 0.000 1.038 119 V CB 0.930 32.747 31.823 -0.010 0.000 0.980 119 V HN 0.997 nan 8.190 nan 0.000 0.481 120 N N 1.609 120.299 118.700 -0.016 0.000 2.499 120 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 120 N C 0.327 175.875 175.510 0.063 0.000 1.034 120 N CA 0.857 53.938 53.050 0.051 0.000 0.882 120 N CB 0.816 39.370 38.487 0.113 0.000 1.125 120 N HN 0.812 nan 8.380 nan 0.000 0.436 121 S N -0.508 115.212 115.700 0.034 0.000 2.611 121 S HA 0.561 5.031 4.470 -0.000 0.000 0.268 121 S C -1.108 173.505 174.600 0.020 0.000 1.156 121 S CA -0.844 57.392 58.200 0.061 0.000 0.817 121 S CB 1.848 65.125 63.200 0.129 0.000 1.122 121 S HN 0.007 nan 8.310 nan 0.000 0.466 125 Q N 0.087 120.233 119.800 0.577 0.000 2.501 125 Q HA 0.417 4.757 4.340 -0.000 0.000 0.288 125 Q C -1.551 174.639 176.000 0.317 0.000 1.051 125 Q CA -1.064 55.033 55.803 0.490 0.000 0.788 125 Q CB 2.195 31.106 28.738 0.289 0.000 1.469 125 Q HN 0.629 nan 8.270 nan 0.000 0.416 126 H N 1.154 120.196 119.070 -0.047 0.000 2.597 126 H HA 0.371 4.927 4.556 -0.000 0.000 0.303 126 H C -1.104 174.105 175.328 -0.198 0.000 1.057 126 H CA -0.458 55.293 56.048 -0.496 0.000 1.261 126 H CB 0.744 30.010 29.762 -0.827 0.000 1.397 126 H HN 0.684 nan 8.280 nan 0.000 0.461 127 N N 2.839 121.178 118.700 -0.601 0.000 2.430 127 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 127 N C 0.377 175.522 175.510 -0.608 0.000 1.100 127 N CA -0.268 52.537 53.050 -0.409 0.000 0.961 127 N CB 0.748 39.093 38.487 -0.237 0.000 1.075 127 N HN 0.481 nan 8.380 nan 0.000 0.478 128 T N 1.866 116.268 114.554 -0.252 0.000 3.816 128 T HA -0.046 4.304 4.350 -0.000 0.000 0.256 128 T C 0.066 174.711 174.700 -0.092 0.000 1.117 128 T CA 0.665 62.712 62.100 -0.089 0.000 0.973 128 T CB -0.622 68.258 68.868 0.021 0.000 1.070 128 T HN 0.437 nan 8.240 nan 0.000 0.604 129 K N 1.906 122.208 120.400 -0.165 0.000 2.724 129 K HA 0.391 4.711 4.320 -0.000 0.000 0.198 129 K C -0.268 176.282 176.600 -0.084 0.000 1.099 129 K CA -0.538 55.695 56.287 -0.090 0.000 1.025 129 K CB 0.288 32.746 32.500 -0.069 0.000 1.509 129 K HN 0.298 nan 8.250 nan 0.000 0.564 130 L N -1.550 119.650 121.223 -0.039 0.000 2.421 130 L HA 0.822 5.162 4.340 -0.000 0.000 0.267 130 L C 0.546 177.438 176.870 0.036 0.000 1.036 130 L CA -0.834 54.024 54.840 0.031 0.000 0.829 130 L CB 0.006 42.141 42.059 0.126 0.000 1.437 130 L HN 0.264 nan 8.230 nan 0.000 0.488 135 L N 2.491 123.720 121.223 0.011 0.000 2.282 135 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 135 L C 0.380 177.258 176.870 0.014 0.000 1.033 135 L CA -0.478 54.369 54.840 0.011 0.000 0.807 135 L CB 0.888 42.954 42.059 0.012 0.000 1.209 135 L HN 0.241 nan 8.230 nan 0.000 0.423 142 I N 2.415 123.052 120.570 0.113 0.000 2.710 142 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 142 I C 0.206 176.200 176.117 -0.206 0.000 1.181 142 I CA 0.170 61.252 61.300 -0.363 0.000 1.430 142 I CB 0.745 38.519 38.000 -0.377 0.000 1.367 142 I HN 0.871 nan 8.210 nan 0.000 0.577 143 A N 5.953 128.569 122.820 -0.340 0.000 2.440 143 A HA 0.564 4.884 4.320 -0.000 0.000 0.251 143 A C 0.267 177.750 177.584 -0.169 0.000 1.089 143 A CA 0.174 52.100 52.037 -0.185 0.000 0.779 143 A CB 0.261 18.901 19.000 -0.601 0.000 1.022 143 A HN 0.919 nan 8.150 nan 0.000 0.492 144 G N 0.085 108.852 108.800 -0.054 0.000 2.537 144 G HA2 0.455 4.415 3.960 -0.000 0.000 0.323 144 G HA3 0.455 4.415 3.960 -0.000 0.000 0.323 144 G C 0.708 175.588 174.900 -0.032 0.000 1.207 144 G CA 0.315 45.379 45.100 -0.060 0.000 0.976 144 G HN 0.594 nan 8.290 nan 0.000 0.487 145 T N 0.214 114.745 114.554 -0.039 0.000 2.699 145 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 145 T C 1.972 176.678 174.700 0.010 0.000 1.036 145 T CA 1.959 64.046 62.100 -0.023 0.000 1.147 145 T CB -0.175 68.676 68.868 -0.028 0.000 0.862 145 T HN 0.667 nan 8.240 nan 0.000 0.446 146 E N 1.067 121.272 120.200 0.008 0.000 2.209 146 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 146 E C 1.998 178.634 176.600 0.059 0.000 0.993 146 E CA 0.885 57.295 56.400 0.018 0.000 0.819 146 E CB -0.127 29.567 29.700 -0.010 0.000 0.745 146 E HN 0.628 nan 8.360 nan 0.000 0.477 147 Q N 0.046 119.914 119.800 0.113 0.000 2.319 147 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 147 Q C 1.752 177.946 176.000 0.323 0.000 0.896 147 Q CA -0.249 55.695 55.803 0.236 0.000 0.942 147 Q CB 0.283 29.255 28.738 0.389 0.000 1.083 147 Q HN 0.140 nan 8.270 nan 0.000 0.510 148 L N 0.645 121.986 121.223 0.196 0.000 2.042 148 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 148 L C 2.330 179.345 176.870 0.242 0.000 1.076 148 L CA 2.217 57.172 54.840 0.191 0.000 0.749 148 L CB -0.823 41.298 42.059 0.104 0.000 0.893 148 L HN 0.171 nan 8.230 nan 0.000 0.432 149 T N -1.440 113.224 114.554 0.183 0.000 2.821 149 T HA -0.097 4.252 4.350 -0.000 0.000 0.267 149 T C 1.861 176.668 174.700 0.178 0.000 1.046 149 T CA 1.284 63.482 62.100 0.164 0.000 1.139 149 T CB -0.278 68.656 68.868 0.111 0.000 0.871 149 T HN 0.528 nan 8.240 nan 0.000 0.454 150 A N 0.196 123.118 122.820 0.170 0.000 1.902 150 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 150 A C 1.995 179.612 177.584 0.056 0.000 1.181 150 A CA 1.353 53.451 52.037 0.102 0.000 0.623 150 A CB -1.093 17.978 19.000 0.117 0.000 0.818 150 A HN 0.573 nan 8.150 nan 0.000 0.443 151 F N -0.191 119.793 119.950 0.056 0.000 2.126 151 F HA -0.172 4.355 4.527 0.000 0.000 0.299 151 F C 2.474 178.432 175.800 0.264 0.000 1.096 151 F CA 1.665 59.664 58.000 0.000 0.000 1.255 151 F CB -0.508 38.299 39.000 -0.322 0.000 0.997 151 F HN 0.035 nan 8.300 nan 0.000 0.479 152 V N -0.660 119.539 119.914 0.475 0.000 2.295 152 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 152 V C 2.268 178.542 176.094 0.301 0.000 1.049 152 V CA 2.421 64.991 62.300 0.450 0.000 1.024 152 V CB -0.982 31.035 31.823 0.323 0.000 0.648 152 V HN 0.373 nan 8.190 nan 0.000 0.447 153 T N 0.019 114.708 114.554 0.226 0.000 2.684 153 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 153 T C 1.668 176.461 174.700 0.154 0.000 1.036 153 T CA 2.133 64.326 62.100 0.155 0.000 1.148 153 T CB -0.456 68.486 68.868 0.123 0.000 0.863 153 T HN 0.471 nan 8.240 nan 0.000 0.436 154 F N 2.002 121.975 119.950 0.038 0.000 2.095 154 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 154 F C 2.455 178.302 175.800 0.079 0.000 1.104 154 F CA 1.376 59.374 58.000 -0.002 0.000 1.232 154 F CB -0.455 38.468 39.000 -0.129 0.000 0.987 154 F HN 0.147 nan 8.300 nan 0.000 0.475 155 A N 0.205 123.159 122.820 0.225 0.000 1.898 155 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 155 A C 2.356 179.950 177.584 0.017 0.000 1.181 155 A CA 1.462 53.585 52.037 0.144 0.000 0.620 155 A CB -1.512 17.743 19.000 0.425 0.000 0.819 155 A HN 0.516 nan 8.150 nan 0.000 0.442 156 A N 0.073 122.931 122.820 0.064 0.000 1.883 156 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 156 A C 2.503 180.064 177.584 -0.039 0.000 1.186 156 A CA 2.200 54.250 52.037 0.022 0.000 0.624 156 A CB -1.056 17.976 19.000 0.055 0.000 0.822 156 A HN 1.074 nan 8.150 nan 0.000 0.444 157 A N -0.357 122.423 122.820 -0.067 0.000 1.972 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 157 A C 1.963 179.451 177.584 -0.159 0.000 1.169 157 A CA 1.679 53.655 52.037 -0.102 0.000 0.635 157 A CB -0.442 18.497 19.000 -0.102 0.000 0.810 157 A HN 0.597 nan 8.150 nan 0.000 0.446 158 N N -0.545 118.006 118.700 -0.249 0.000 2.432 158 N HA 0.080 4.820 4.740 -0.000 0.000 0.174 158 N C 1.494 176.912 175.510 -0.153 0.000 1.037 158 N CA 1.487 54.382 53.050 -0.259 0.000 0.892 158 N CB 0.181 38.390 38.487 -0.464 0.000 1.049 158 N HN 0.742 nan 8.380 nan 0.000 0.442 159 I N -4.313 116.186 120.570 -0.118 0.000 4.154 159 I HA 0.443 4.613 4.170 -0.000 0.000 0.334 159 I C 1.025 177.093 176.117 -0.081 0.000 1.371 159 I CA 0.053 61.303 61.300 -0.082 0.000 1.110 159 I CB 0.566 38.529 38.000 -0.061 0.000 1.085 159 I HN -0.049 nan 8.210 nan 0.000 0.398 160 G N 2.024 110.780 108.800 -0.074 0.000 2.168 160 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 160 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 160 G C 0.567 175.418 174.900 -0.083 0.000 0.977 160 G CA 0.232 45.291 45.100 -0.069 0.000 0.659 160 G HN 0.970 nan 8.290 nan 0.000 0.533 161 A N 0.612 123.373 122.820 -0.097 0.000 2.466 161 A HA 0.598 4.918 4.320 -0.000 0.000 0.238 161 A C -1.117 176.440 177.584 -0.044 0.000 1.074 161 A CA -0.105 51.852 52.037 -0.134 0.000 0.774 161 A CB 0.172 19.071 19.000 -0.168 0.000 1.015 161 A HN 0.277 nan 8.150 nan 0.000 0.498 162 P HA 0.208 nan 4.420 nan 0.000 0.275 162 P C 0.235 177.612 177.300 0.128 0.000 1.228 162 P CA -0.252 62.873 63.100 0.041 0.000 0.786 162 P CB 0.622 32.343 31.700 0.036 0.000 0.927 163 E N 0.827 121.090 120.200 0.104 0.000 2.106 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 163 E C 1.743 178.422 176.600 0.132 0.000 0.984 163 E CA 0.960 57.432 56.400 0.120 0.000 0.806 163 E CB -0.061 29.695 29.700 0.093 0.000 0.750 163 E HN 0.496 nan 8.360 nan 0.000 0.458 164 Q N 0.091 119.966 119.800 0.125 0.000 2.030 164 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 164 Q C 1.923 178.003 176.000 0.135 0.000 0.986 164 Q CA 1.358 57.228 55.803 0.112 0.000 0.843 164 Q CB -0.575 28.224 28.738 0.102 0.000 0.904 164 Q HN 0.422 nan 8.270 nan 0.000 0.420 165 W N 1.185 122.483 121.300 -0.003 0.000 2.333 165 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 165 W C 1.884 178.394 176.519 -0.016 0.000 1.215 165 W CA 0.981 58.317 57.345 -0.015 0.000 1.278 165 W CB -0.297 29.133 29.460 -0.050 0.000 1.154 165 W HN 0.091 nan 8.180 nan 0.000 0.486 166 L N 0.421 121.787 121.223 0.238 0.000 2.081 166 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 166 L C 2.359 179.230 176.870 0.002 0.000 1.080 166 L CA 2.406 57.260 54.840 0.022 0.000 0.754 166 L CB -1.854 40.268 42.059 0.106 0.000 0.893 166 L HN 0.034 nan 8.230 nan 0.000 0.433 167 T N -1.206 113.382 114.554 0.056 0.000 2.788 167 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 167 T C 1.867 176.558 174.700 -0.015 0.000 1.044 167 T CA 1.011 63.151 62.100 0.067 0.000 1.139 167 T CB 0.006 68.912 68.868 0.063 0.000 0.867 167 T HN 0.315 nan 8.240 nan 0.000 0.454 168 Q N -0.125 119.603 119.800 -0.120 0.000 2.096 168 Q HA 0.022 4.362 4.340 -0.000 0.000 0.197 168 Q C 2.053 177.903 176.000 -0.251 0.000 0.964 168 Q CA 1.155 56.848 55.803 -0.183 0.000 0.838 168 Q CB -0.614 27.988 28.738 -0.226 0.000 0.906 168 Q HN 0.673 nan 8.270 nan 0.000 0.444 169 Y N 0.243 120.191 120.300 -0.586 0.000 2.145 169 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 169 Y C 1.866 177.615 175.900 -0.251 0.000 1.145 169 Y CA 1.525 59.253 58.100 -0.620 0.000 1.148 169 Y CB -0.217 37.563 38.460 -1.134 0.000 0.981 169 Y HN 0.016 nan 8.280 nan 0.000 0.507 170 Y N -0.040 120.187 120.300 -0.122 0.000 2.314 170 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 170 Y C 2.640 178.415 175.900 -0.208 0.000 1.129 170 Y CA 0.685 58.693 58.100 -0.153 0.000 1.201 170 Y CB -1.210 37.253 38.460 0.005 0.000 0.999 170 Y HN 0.211 nan 8.280 nan 0.000 0.541 171 G N -0.121 108.676 108.800 -0.005 0.000 2.440 171 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 171 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 171 G C 1.754 176.579 174.900 -0.124 0.000 1.154 171 G CA 1.002 46.064 45.100 -0.063 0.000 0.767 171 G HN 0.420 nan 8.290 nan 0.000 0.552 172 N N -0.106 118.490 118.700 -0.172 0.000 2.142 172 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 172 N C 2.154 177.525 175.510 -0.232 0.000 1.023 172 N CA 0.795 53.724 53.050 -0.202 0.000 0.852 172 N CB -0.087 38.255 38.487 -0.242 0.000 0.998 172 N HN 0.134 nan 8.380 nan 0.000 0.424 173 L N 1.713 122.760 121.223 -0.294 0.000 2.083 173 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 173 L C 2.268 178.997 176.870 -0.236 0.000 1.083 173 L CA 0.940 55.614 54.840 -0.275 0.000 0.752 173 L CB -0.767 41.123 42.059 -0.283 0.000 0.899 173 L HN 0.238 nan 8.230 nan 0.000 0.433 174 I N -0.733 119.697 120.570 -0.234 0.000 2.179 174 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 174 I C 2.307 178.316 176.117 -0.180 0.000 1.088 174 I CA 1.258 62.415 61.300 -0.238 0.000 1.357 174 I CB -0.214 37.663 38.000 -0.206 0.000 1.051 174 I HN 0.367 nan 8.210 nan 0.000 0.409 175 E N 0.493 120.605 120.200 -0.147 0.000 2.153 175 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 175 E C 2.056 178.590 176.600 -0.111 0.000 0.988 175 E CA 0.837 57.168 56.400 -0.115 0.000 0.811 175 E CB -0.055 29.584 29.700 -0.102 0.000 0.746 175 E HN 0.470 nan 8.360 nan 0.000 0.466 176 R N 0.668 121.091 120.500 -0.128 0.000 2.313 176 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 176 R C 0.074 176.319 176.300 -0.092 0.000 0.958 176 R CA 0.145 56.181 56.100 -0.106 0.000 1.047 176 R CB 0.058 30.285 30.300 -0.120 0.000 0.955 176 R HN 0.017 nan 8.270 nan 0.000 0.481 177 K N 0.340 120.661 120.400 -0.133 0.000 3.096 177 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 177 K C -0.298 176.213 176.600 -0.149 0.000 1.043 177 K CA 0.972 57.161 56.287 -0.164 0.000 0.758 177 K CB -1.306 31.149 32.500 -0.074 0.000 1.260 177 K HN 0.457 nan 8.250 nan 0.000 0.481 178 E N 0.027 120.130 120.200 -0.161 0.000 2.498 178 E HA 0.072 4.422 4.350 -0.000 0.000 0.203 178 E C 0.024 176.594 176.600 -0.050 0.000 1.013 178 E CA -0.218 56.164 56.400 -0.030 0.000 0.927 178 E CB 0.366 30.046 29.700 -0.033 0.000 1.012 178 E HN 0.187 nan 8.360 nan 0.000 0.482 179 L N 0.579 121.594 121.223 -0.348 0.000 2.317 179 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 179 L C -1.296 175.215 176.870 -0.598 0.000 1.024 179 L CA -0.461 54.159 54.840 -0.366 0.000 0.810 179 L CB 0.598 42.309 42.059 -0.580 0.000 1.240 179 L HN -0.221 nan 8.230 nan 0.000 0.427 180 F N 2.043 121.897 119.950 -0.161 0.000 2.603 180 F HA 0.818 5.345 4.527 -0.000 0.000 0.317 180 F C 0.585 176.461 175.800 0.127 0.000 1.066 180 F CA -0.583 57.393 58.000 -0.040 0.000 0.941 180 F CB 2.315 41.273 39.000 -0.070 0.000 1.291 180 F HN 0.553 nan 8.300 nan 0.000 0.472 181 G N 0.194 109.240 108.800 0.410 0.000 2.542 181 G HA2 0.491 4.451 3.960 -0.000 0.000 0.311 181 G HA3 0.491 4.451 3.960 -0.000 0.000 0.311 181 G C -2.612 172.280 174.900 -0.013 0.000 1.298 181 G CA -0.585 44.581 45.100 0.110 0.000 0.973 181 G HN 0.490 nan 8.290 nan 0.000 0.487 182 Y N 1.458 121.504 120.300 -0.425 0.000 2.334 182 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 182 Y C -1.376 174.297 175.900 -0.379 0.000 0.960 182 Y CA -2.279 55.660 58.100 -0.269 0.000 1.164 182 Y CB 0.915 39.246 38.460 -0.215 0.000 1.155 182 Y HN 0.509 nan 8.280 nan 0.000 0.478 183 W N 5.431 126.542 121.300 -0.314 0.000 2.627 183 W HA 0.534 5.194 4.660 -0.000 0.000 0.339 183 W C -0.609 175.745 176.519 -0.275 0.000 1.058 183 W CA -0.615 56.556 57.345 -0.290 0.000 1.223 183 W CB 1.179 30.533 29.460 -0.176 0.000 1.389 183 W HN 0.534 nan 8.180 nan 0.000 0.541 184 H N 2.223 121.259 119.070 -0.057 0.000 2.966 184 H HA 0.162 4.718 4.556 -0.000 0.000 0.347 184 H C -0.274 175.048 175.328 -0.010 0.000 1.048 184 H CA -0.752 55.246 56.048 -0.083 0.000 1.295 184 H CB 1.139 30.794 29.762 -0.179 0.000 1.744 184 H HN 0.645 nan 8.280 nan 0.000 0.513 185 K N 3.353 123.542 120.400 -0.351 0.000 3.148 185 K HA -0.220 4.100 4.320 -0.000 0.000 0.267 185 K C 0.834 177.348 176.600 -0.142 0.000 0.996 185 K CA 0.915 56.997 56.287 -0.342 0.000 0.737 185 K CB -1.448 30.702 32.500 -0.584 0.000 1.308 185 K HN 1.107 nan 8.250 nan 0.000 0.470 186 G N -0.326 108.449 108.800 -0.042 0.000 2.168 186 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 186 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 186 G C -0.041 174.992 174.900 0.222 0.000 0.977 186 G CA 1.175 46.292 45.100 0.028 0.000 0.659 186 G HN 0.401 nan 8.290 nan 0.000 0.533 187 K N -0.771 119.749 120.400 0.200 0.000 2.328 187 K HA 0.695 5.015 4.320 -0.000 0.000 0.246 187 K C 0.002 176.486 176.600 -0.193 0.000 0.955 187 K CA -1.015 55.313 56.287 0.069 0.000 0.817 187 K CB 1.836 34.329 32.500 -0.012 0.000 1.208 187 K HN 0.057 nan 8.250 nan 0.000 0.432 188 L N 4.066 124.920 121.223 -0.616 0.000 2.313 188 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 188 L C 0.833 177.289 176.870 -0.690 0.000 1.092 188 L CA -0.046 54.101 54.840 -1.156 0.000 0.831 188 L CB 0.481 41.518 42.059 -1.703 0.000 1.159 188 L HN 0.599 nan 8.230 nan 0.000 0.442 189 L N 3.973 124.865 121.223 -0.552 0.000 2.307 189 L HA 0.282 4.622 4.340 -0.000 0.000 0.211 189 L C 0.700 177.500 176.870 -0.116 0.000 1.099 189 L CA 0.251 54.950 54.840 -0.235 0.000 0.816 189 L CB 0.012 41.928 42.059 -0.239 0.000 0.952 189 L HN 0.729 nan 8.230 nan 0.000 0.455 190 A N -0.640 121.985 122.820 -0.325 0.000 2.601 190 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 190 A C -1.710 175.701 177.584 -0.289 0.000 1.075 190 A CA -0.095 51.871 52.037 -0.119 0.000 0.671 190 A CB 1.015 20.076 19.000 0.101 0.000 1.277 190 A HN -0.045 nan 8.150 nan 0.000 0.417 191 A N -0.081 122.746 122.820 0.012 0.000 2.355 191 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 191 A C 0.070 177.771 177.584 0.196 0.000 1.094 191 A CA -0.017 52.108 52.037 0.146 0.000 0.764 191 A CB 1.441 20.649 19.000 0.346 0.000 1.230 191 A HN 2.259 nan 8.150 nan 0.000 0.448 192 G N 0.704 109.620 108.800 0.192 0.000 2.524 192 G HA2 0.624 4.584 3.960 -0.000 0.000 0.310 192 G HA3 0.624 4.584 3.960 -0.000 0.000 0.310 192 G C -1.111 173.930 174.900 0.235 0.000 1.279 192 G CA -0.518 44.692 45.100 0.184 0.000 0.974 192 G HN 0.687 nan 8.290 nan 0.000 0.484 193 E N 0.042 120.370 120.200 0.214 0.000 2.210 193 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 193 E C -1.318 175.393 176.600 0.185 0.000 0.883 193 E CA -0.648 55.877 56.400 0.209 0.000 0.761 193 E CB 2.484 32.311 29.700 0.212 0.000 1.156 193 E HN 0.378 nan 8.360 nan 0.000 0.412 194 C N 4.785 124.209 119.300 0.207 0.000 2.647 194 C HA 0.384 4.844 4.460 -0.000 0.000 0.273 194 C C -0.448 174.621 174.990 0.132 0.000 1.088 194 C CA -0.565 58.562 59.018 0.182 0.000 1.529 194 C CB -0.972 26.907 27.740 0.232 0.000 1.810 194 C HN 0.703 nan 8.230 nan 0.000 0.422 195 R N 3.812 124.339 120.500 0.044 0.000 2.312 195 R HA 0.650 4.990 4.340 -0.000 0.000 0.311 195 R C -0.784 175.424 176.300 -0.154 0.000 1.004 195 R CA -0.636 55.420 56.100 -0.073 0.000 0.902 195 R CB 1.180 31.386 30.300 -0.156 0.000 1.073 195 R HN 0.452 nan 8.270 nan 0.000 0.457 196 L N 2.619 123.758 121.223 -0.139 0.000 2.421 196 L HA 0.387 4.727 4.340 -0.000 0.000 0.263 196 L C -0.372 176.325 176.870 -0.288 0.000 1.122 196 L CA 0.016 54.791 54.840 -0.107 0.000 0.804 196 L CB 0.384 42.429 42.059 -0.023 0.000 1.150 196 L HN 0.408 nan 8.230 nan 0.000 0.457 197 F N 0.615 120.534 119.950 -0.052 0.000 2.408 197 F HA 0.251 4.778 4.527 -0.000 0.000 0.344 197 F C 1.225 176.897 175.800 -0.213 0.000 1.112 197 F CA -0.282 57.611 58.000 -0.179 0.000 1.096 197 F CB 0.900 39.789 39.000 -0.185 0.000 1.129 197 F HN 0.494 nan 8.300 nan 0.000 0.486 198 D N 1.220 121.548 120.400 -0.120 0.000 2.277 198 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 198 D C 0.087 176.254 176.300 -0.222 0.000 0.962 198 D CA 1.185 55.094 54.000 -0.152 0.000 0.865 198 D CB 0.222 40.927 40.800 -0.157 0.000 0.939 198 D HN 0.626 nan 8.370 nan 0.000 0.510 199 Q N -2.440 117.146 119.800 -0.356 0.000 2.511 199 Q HA 0.403 4.743 4.340 -0.000 0.000 0.289 199 Q C -0.462 175.227 176.000 -0.518 0.000 1.021 199 Q CA -0.875 54.592 55.803 -0.560 0.000 0.785 199 Q CB 1.813 29.958 28.738 -0.988 0.000 1.472 199 Q HN -0.157 nan 8.270 nan 0.000 0.411 200 Y N -1.572 118.658 120.300 -0.117 0.000 2.884 200 Y HA -0.358 4.192 4.550 -0.000 0.000 0.483 200 Y C 0.626 176.459 175.900 -0.112 0.000 1.209 200 Y CA 2.051 60.089 58.100 -0.104 0.000 2.681 200 Y CB -1.115 37.227 38.460 -0.196 0.000 0.894 200 Y HN 0.718 nan 8.280 nan 0.000 0.529 201 Q N 0.197 119.954 119.800 -0.071 0.000 2.182 201 Q HA 0.253 4.593 4.340 -0.000 0.000 0.305 201 Q C 1.122 177.157 176.000 0.058 0.000 0.880 201 Q CA 0.577 56.318 55.803 -0.103 0.000 1.131 201 Q CB 0.546 28.882 28.738 -0.670 0.000 1.237 201 Q HN 0.613 nan 8.270 nan 0.000 0.447 202 T N -1.909 112.679 114.554 0.056 0.000 3.155 202 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 202 T C 1.243 175.964 174.700 0.035 0.000 1.160 202 T CA 0.718 62.862 62.100 0.074 0.000 1.075 202 T CB 0.057 68.928 68.868 0.004 0.000 0.921 202 T HN 0.303 nan 8.240 nan 0.000 0.533 203 E N -0.193 119.983 120.200 -0.040 0.000 2.474 203 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 203 E C -0.611 175.750 176.600 -0.398 0.000 1.039 203 E CA -0.273 55.971 56.400 -0.260 0.000 0.881 203 E CB -0.258 29.207 29.700 -0.392 0.000 0.970 203 E HN 0.647 nan 8.360 nan 0.000 0.486 204 Y N 0.498 120.878 120.300 0.134 0.000 2.549 204 Y HA 0.644 5.194 4.550 -0.000 0.000 0.339 204 Y C 0.059 176.165 175.900 0.342 0.000 1.053 204 Y CA -1.201 57.029 58.100 0.217 0.000 1.105 204 Y CB 1.881 40.457 38.460 0.194 0.000 1.258 204 Y HN 0.019 nan 8.280 nan 0.000 0.478 205 A N 1.286 124.380 122.820 0.457 0.000 2.331 205 A HA 0.517 4.837 4.320 -0.000 0.000 0.320 205 A C -1.575 176.218 177.584 0.349 0.000 1.138 205 A CA -0.618 51.611 52.037 0.320 0.000 0.790 205 A CB 0.831 19.953 19.000 0.203 0.000 1.206 205 A HN 0.650 nan 8.150 nan 0.000 0.470 206 D N 2.560 123.092 120.400 0.220 0.000 2.329 206 D HA 0.515 5.155 4.640 -0.000 0.000 0.232 206 D C -0.561 175.824 176.300 0.142 0.000 1.088 206 D CA 0.028 54.158 54.000 0.218 0.000 0.835 206 D CB 0.611 41.484 40.800 0.122 0.000 1.078 206 D HN 0.429 nan 8.370 nan 0.000 0.495 207 L N 2.619 123.935 121.223 0.154 0.000 2.343 207 L HA 0.826 5.166 4.340 -0.000 0.000 0.275 207 L C 1.067 177.991 176.870 0.090 0.000 1.056 207 L CA -0.837 54.072 54.840 0.115 0.000 0.804 207 L CB 1.844 43.960 42.059 0.095 0.000 1.203 207 L HN 0.398 nan 8.230 nan 0.000 0.440 211 V N 4.401 124.431 119.914 0.194 0.000 2.481 211 V HA 0.626 4.746 4.120 -0.000 0.000 0.286 211 V C 0.785 177.006 176.094 0.212 0.000 1.042 211 V CA -0.541 61.887 62.300 0.213 0.000 0.928 211 V CB 1.753 33.648 31.823 0.120 0.000 0.986 211 V HN 0.830 nan 8.190 nan 0.000 0.462 212 A N 3.119 126.142 122.820 0.338 0.000 2.546 212 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 212 A C 1.170 178.786 177.584 0.054 0.000 1.063 212 A CA 0.068 52.225 52.037 0.200 0.000 0.757 212 A CB 0.071 19.254 19.000 0.305 0.000 0.991 212 A HN 0.885 nan 8.150 nan 0.000 0.503 213 Q N 2.020 121.799 119.800 -0.034 0.000 2.364 213 Q HA -0.126 4.213 4.340 -0.000 0.000 0.209 213 Q C 1.951 177.952 176.000 0.001 0.000 0.977 213 Q CA 2.204 57.991 55.803 -0.026 0.000 0.885 213 Q CB -0.350 28.353 28.738 -0.058 0.000 0.941 213 Q HN 0.957 nan 8.270 nan 0.000 0.464 214 S N -1.350 114.360 115.700 0.016 0.000 2.607 214 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 214 S C 0.719 175.340 174.600 0.035 0.000 0.969 214 S CA 0.249 58.464 58.200 0.025 0.000 0.927 214 S CB 0.082 63.301 63.200 0.031 0.000 0.772 214 S HN 0.350 nan 8.310 nan 0.000 0.533 215 N N 1.109 119.835 118.700 0.045 0.000 2.475 215 N HA 0.186 4.926 4.740 -0.000 0.000 0.272 215 N C -1.002 174.539 175.510 0.052 0.000 1.482 215 N CA -0.322 52.758 53.050 0.050 0.000 0.863 215 N CB 0.789 39.313 38.487 0.062 0.000 1.400 215 N HN 0.161 nan 8.380 nan 0.000 0.489 216 R N 0.095 120.619 120.500 0.040 0.000 2.641 216 R HA 0.285 4.625 4.340 -0.000 0.000 0.269 216 R C 1.346 177.667 176.300 0.036 0.000 1.074 216 R CA 0.218 56.341 56.100 0.038 0.000 1.133 216 R CB -0.171 30.144 30.300 0.026 0.000 1.029 216 R HN 0.346 nan 8.270 nan 0.000 0.488 217 G N 1.134 109.958 108.800 0.040 0.000 2.143 217 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 217 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 217 G C 0.352 175.276 174.900 0.039 0.000 0.991 217 G CA 0.424 45.548 45.100 0.039 0.000 0.689 217 G HN 0.609 nan 8.290 nan 0.000 0.522 218 Q N -0.946 118.880 119.800 0.044 0.000 2.194 218 Q HA 0.436 4.776 4.340 -0.000 0.000 0.214 218 Q C 1.739 177.767 176.000 0.047 0.000 0.838 218 Q CA 0.307 56.136 55.803 0.042 0.000 0.972 218 Q CB 0.989 29.753 28.738 0.044 0.000 1.131 218 Q HN 1.441 nan 8.270 nan 0.000 0.498 219 G N 1.196 110.027 108.800 0.052 0.000 2.143 219 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 219 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 219 G C 0.734 175.661 174.900 0.045 0.000 0.981 219 G CA 0.321 45.452 45.100 0.051 0.000 0.665 219 G HN 0.403 nan 8.290 nan 0.000 0.528 220 I N 0.450 121.053 120.570 0.056 0.000 2.286 220 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 220 I C 3.087 179.215 176.117 0.019 0.000 1.104 220 I CA 1.538 62.869 61.300 0.051 0.000 1.397 220 I CB -0.502 37.567 38.000 0.116 0.000 1.072 220 I HN 0.330 nan 8.210 nan 0.000 0.417 221 A N 0.965 123.807 122.820 0.038 0.000 1.902 221 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 221 A C 2.391 179.985 177.584 0.018 0.000 1.181 221 A CA 1.830 53.882 52.037 0.026 0.000 0.623 221 A CB -0.524 18.491 19.000 0.025 0.000 0.818 221 A HN 0.342 nan 8.150 nan 0.000 0.443 222 K N 0.071 120.495 120.400 0.040 0.000 2.044 222 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 222 K C 1.934 178.558 176.600 0.039 0.000 1.049 222 K CA 1.841 58.166 56.287 0.063 0.000 0.927 222 K CB -0.183 32.376 32.500 0.098 0.000 0.713 222 K HN 0.433 nan 8.250 nan 0.000 0.443 223 K N 0.181 120.577 120.400 -0.006 0.000 2.148 223 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 223 K C 2.047 178.609 176.600 -0.064 0.000 1.050 223 K CA 1.173 57.430 56.287 -0.050 0.000 0.942 223 K CB 0.039 32.461 32.500 -0.130 0.000 0.724 223 K HN 0.043 nan 8.250 nan 0.000 0.446 224 V N 1.923 121.791 119.914 -0.077 0.000 2.323 224 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 224 V C 2.283 178.400 176.094 0.037 0.000 1.041 224 V CA 1.393 63.653 62.300 -0.066 0.000 1.025 224 V CB -0.374 31.418 31.823 -0.052 0.000 0.656 224 V HN 0.244 nan 8.190 nan 0.000 0.451 225 L N -0.176 121.072 121.223 0.042 0.000 2.042 225 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 225 L C 2.635 179.578 176.870 0.121 0.000 1.076 225 L CA 2.043 56.930 54.840 0.079 0.000 0.749 225 L CB -0.922 41.169 42.059 0.054 0.000 0.893 225 L HN 0.381 nan 8.230 nan 0.000 0.432 226 T N -0.471 114.144 114.554 0.101 0.000 2.746 226 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 226 T C 1.575 176.302 174.700 0.045 0.000 1.039 226 T CA 1.492 63.635 62.100 0.071 0.000 1.142 226 T CB -0.387 68.518 68.868 0.061 0.000 0.866 226 T HN 0.248 nan 8.240 nan 0.000 0.444 227 F N 1.619 121.517 119.950 -0.087 0.000 2.102 227 F HA -0.031 4.496 4.527 0.000 0.000 0.298 227 F C 1.951 177.668 175.800 -0.139 0.000 1.105 227 F CA 1.197 59.122 58.000 -0.125 0.000 1.239 227 F CB -0.408 38.484 39.000 -0.180 0.000 0.991 227 F HN 0.031 nan 8.300 nan 0.000 0.474 228 L N -0.495 120.796 121.223 0.114 0.000 2.083 228 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 228 L C 2.327 179.176 176.870 -0.034 0.000 1.083 228 L CA 1.737 56.590 54.840 0.021 0.000 0.752 228 L CB -1.055 41.055 42.059 0.085 0.000 0.899 228 L HN 0.181 nan 8.230 nan 0.000 0.433 229 T N -0.788 113.749 114.554 -0.029 0.000 2.746 229 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 229 T C 1.952 176.553 174.700 -0.166 0.000 1.039 229 T CA 1.196 63.233 62.100 -0.104 0.000 1.142 229 T CB -0.085 68.627 68.868 -0.261 0.000 0.866 229 T HN 0.222 nan 8.240 nan 0.000 0.444 230 K N 0.057 120.334 120.400 -0.205 0.000 2.057 230 K HA -0.190 4.129 4.320 -0.000 0.000 0.207 230 K C 2.276 178.726 176.600 -0.250 0.000 1.049 230 K CA 1.552 57.701 56.287 -0.230 0.000 0.931 230 K CB -0.215 32.128 32.500 -0.262 0.000 0.714 230 K HN 0.431 nan 8.250 nan 0.000 0.440 231 H N -0.006 118.801 119.070 -0.438 0.000 2.387 231 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 231 H C 1.661 176.881 175.328 -0.179 0.000 1.090 231 H CA 1.827 57.650 56.048 -0.375 0.000 1.332 231 H CB -0.010 29.435 29.762 -0.528 0.000 1.386 231 H HN 0.317 nan 8.280 nan 0.000 0.516 232 A N 0.832 123.607 122.820 -0.074 0.000 1.877 232 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 232 A C 2.622 180.143 177.584 -0.106 0.000 1.186 232 A CA 1.703 53.708 52.037 -0.052 0.000 0.620 232 A CB -1.431 17.586 19.000 0.029 0.000 0.822 232 A HN 0.598 nan 8.150 nan 0.000 0.443 233 A N -0.162 122.589 122.820 -0.117 0.000 1.908 233 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 233 A C 2.441 179.948 177.584 -0.128 0.000 1.181 233 A CA 2.774 54.745 52.037 -0.109 0.000 0.627 233 A CB -1.593 17.345 19.000 -0.104 0.000 0.818 233 A HN 0.896 nan 8.150 nan 0.000 0.445 234 T N -2.439 112.009 114.554 -0.177 0.000 2.881 234 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 234 T C 1.591 176.191 174.700 -0.167 0.000 1.068 234 T CA 1.686 63.681 62.100 -0.175 0.000 1.131 234 T CB -0.398 68.340 68.868 -0.217 0.000 0.871 234 T HN 0.615 nan 8.240 nan 0.000 0.479 235 Q N 0.555 120.243 119.800 -0.188 0.000 2.403 235 Q HA 0.353 4.692 4.340 -0.000 0.000 0.203 235 Q C 1.534 177.480 176.000 -0.089 0.000 0.932 235 Q CA 0.242 55.965 55.803 -0.134 0.000 0.945 235 Q CB 0.096 28.757 28.738 -0.128 0.000 1.045 235 Q HN 0.778 nan 8.270 nan 0.000 0.511 236 G N 0.686 109.434 108.800 -0.088 0.000 2.136 236 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 236 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 236 G C -0.148 174.706 174.900 -0.077 0.000 0.989 236 G CA -0.107 44.948 45.100 -0.075 0.000 0.682 236 G HN 0.234 nan 8.290 nan 0.000 0.522 237 L N 0.421 121.605 121.223 -0.065 0.000 2.331 237 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 237 L C 0.573 177.427 176.870 -0.026 0.000 1.022 237 L CA -0.943 53.867 54.840 -0.051 0.000 0.812 237 L CB 1.863 43.932 42.059 0.017 0.000 1.257 237 L HN 0.054 nan 8.230 nan 0.000 0.435 238 T N 0.518 115.051 114.554 -0.036 0.000 2.882 238 T HA 0.293 4.643 4.350 -0.000 0.000 0.287 238 T C -0.001 174.864 174.700 0.276 0.000 0.992 238 T CA -0.403 61.749 62.100 0.086 0.000 1.076 238 T CB 1.310 70.211 68.868 0.055 0.000 0.961 238 T HN 0.519 nan 8.240 nan 0.000 0.490 239 S N 2.689 118.541 115.700 0.253 0.000 2.525 239 S HA 0.656 5.126 4.470 -0.000 0.000 0.278 239 S C 0.142 175.057 174.600 0.525 0.000 1.234 239 S CA -0.817 57.594 58.200 0.352 0.000 1.058 239 S CB 0.184 63.545 63.200 0.269 0.000 0.983 239 S HN 0.655 nan 8.310 nan 0.000 0.495 240 I N -0.419 120.466 120.570 0.525 0.000 3.002 240 I HA 0.956 5.126 4.170 -0.000 0.000 0.310 240 I C -0.592 175.742 176.117 0.363 0.000 1.087 240 I CA -1.031 60.566 61.300 0.495 0.000 1.017 240 I CB 1.841 40.034 38.000 0.321 0.000 1.226 240 I HN 0.778 nan 8.210 nan 0.000 0.443 241 C N 1.086 120.545 119.300 0.265 0.000 3.320 241 C HA 0.920 5.380 4.460 -0.000 0.000 0.335 241 C C -0.386 174.744 174.990 0.234 0.000 1.430 241 C CA -0.081 59.021 59.018 0.139 0.000 1.271 241 C CB 1.077 28.742 27.740 -0.124 0.000 1.609 241 C HN 1.205 nan 8.230 nan 0.000 0.457 242 S N 0.078 115.902 115.700 0.207 0.000 2.627 242 S HA 0.910 5.380 4.470 -0.000 0.000 0.283 242 S C -0.859 173.867 174.600 0.210 0.000 1.127 242 S CA -0.197 58.163 58.200 0.266 0.000 0.863 242 S CB 1.866 65.216 63.200 0.250 0.000 1.121 242 S HN 1.767 nan 8.310 nan 0.000 0.479 243 T N 0.131 114.827 114.554 0.236 0.000 2.792 243 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 243 T C -1.696 173.100 174.700 0.159 0.000 1.310 243 T CA -0.527 61.675 62.100 0.170 0.000 1.007 243 T CB 1.485 70.430 68.868 0.128 0.000 1.335 243 T HN 0.728 nan 8.240 nan 0.000 0.504 244 E N 0.781 121.054 120.200 0.122 0.000 2.390 244 E HA 0.277 4.627 4.350 -0.000 0.000 0.261 244 E C 1.278 177.926 176.600 0.079 0.000 1.076 244 E CA 0.197 56.659 56.400 0.103 0.000 0.905 244 E CB 0.691 30.439 29.700 0.079 0.000 0.984 244 E HN 0.602 nan 8.360 nan 0.000 0.427 245 S N 1.696 117.431 115.700 0.057 0.000 2.419 245 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 245 S C 1.321 175.937 174.600 0.027 0.000 1.016 245 S CA 1.111 59.332 58.200 0.036 0.000 0.974 245 S CB -0.344 62.862 63.200 0.010 0.000 0.786 245 S HN 0.638 nan 8.310 nan 0.000 0.492 246 N N 1.649 120.362 118.700 0.022 0.000 2.461 246 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 246 N C -0.024 175.497 175.510 0.018 0.000 1.134 246 N CA 0.142 53.200 53.050 0.012 0.000 0.878 246 N CB -0.798 37.690 38.487 0.002 0.000 0.972 246 N HN 0.270 nan 8.380 nan 0.000 0.456 247 N N 1.267 119.985 118.700 0.031 0.000 2.968 247 N HA 0.096 4.836 4.740 -0.000 0.000 0.271 247 N C 0.657 176.184 175.510 0.027 0.000 1.174 247 N CA -0.169 52.898 53.050 0.028 0.000 1.096 247 N CB 0.422 38.931 38.487 0.036 0.000 1.403 247 N HN -0.106 nan 8.380 nan 0.000 0.522 248 V N 2.007 121.932 119.914 0.018 0.000 2.343 248 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 248 V C 2.346 178.442 176.094 0.002 0.000 1.051 248 V CA 2.148 64.457 62.300 0.014 0.000 1.036 248 V CB -0.776 31.054 31.823 0.011 0.000 0.654 248 V HN 0.633 nan 8.190 nan 0.000 0.451 249 A N -0.002 122.819 122.820 0.003 0.000 1.902 249 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 249 A C 2.435 180.007 177.584 -0.020 0.000 1.181 249 A CA 2.080 54.116 52.037 -0.002 0.000 0.623 249 A CB -0.762 18.243 19.000 0.008 0.000 0.818 249 A HN 0.567 nan 8.150 nan 0.000 0.443 250 A N -0.683 122.127 122.820 -0.016 0.000 1.877 250 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 250 A C 2.132 179.664 177.584 -0.087 0.000 1.186 250 A CA 1.721 53.733 52.037 -0.042 0.000 0.620 250 A CB -0.601 18.389 19.000 -0.015 0.000 0.822 250 A HN 0.648 nan 8.150 nan 0.000 0.443 251 Q N -0.657 119.123 119.800 -0.033 0.000 2.084 251 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 251 Q C 2.233 178.171 176.000 -0.102 0.000 0.978 251 Q CA 1.697 57.499 55.803 -0.002 0.000 0.844 251 Q CB -0.192 28.610 28.738 0.106 0.000 0.898 251 Q HN 0.701 nan 8.270 nan 0.000 0.426 252 K N 0.524 120.848 120.400 -0.127 0.000 2.002 252 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 252 K C 2.053 178.417 176.600 -0.393 0.000 1.048 252 K CA 1.294 57.410 56.287 -0.284 0.000 0.930 252 K CB -0.160 32.238 32.500 -0.170 0.000 0.714 252 K HN 0.176 nan 8.250 nan 0.000 0.438 253 A N 1.226 123.941 122.820 -0.176 0.000 1.930 253 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 253 A C 2.082 179.610 177.584 -0.095 0.000 1.175 253 A CA 1.288 53.284 52.037 -0.069 0.000 0.627 253 A CB -0.490 18.494 19.000 -0.026 0.000 0.815 253 A HN 0.351 nan 8.150 nan 0.000 0.443 254 I N -0.382 120.047 120.570 -0.235 0.000 2.226 254 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 254 I C 2.878 178.908 176.117 -0.145 0.000 1.100 254 I CA 1.146 62.211 61.300 -0.391 0.000 1.374 254 I CB -0.227 37.247 38.000 -0.876 0.000 1.057 254 I HN 0.359 nan 8.210 nan 0.000 0.413 255 A N -0.359 122.384 122.820 -0.128 0.000 1.970 255 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 255 A C 2.055 179.723 177.584 0.140 0.000 1.170 255 A CA 1.109 53.177 52.037 0.052 0.000 0.645 255 A CB -0.663 18.360 19.000 0.039 0.000 0.816 255 A HN 0.379 nan 8.150 nan 0.000 0.447 256 H N -0.105 119.014 119.070 0.083 0.000 2.457 256 H HA 0.106 4.662 4.556 -0.000 0.000 0.294 256 H C 2.089 177.488 175.328 0.118 0.000 1.064 256 H CA 0.791 56.888 56.048 0.082 0.000 1.330 256 H CB -0.387 29.408 29.762 0.055 0.000 1.395 256 H HN 0.477 nan 8.280 nan 0.000 0.541 257 A N 0.074 123.069 122.820 0.292 0.000 2.276 257 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 257 A C 1.748 179.568 177.584 0.393 0.000 1.230 257 A CA 0.786 53.020 52.037 0.328 0.000 0.844 257 A CB -0.592 18.622 19.000 0.356 0.000 0.860 257 A HN 0.488 nan 8.150 nan 0.000 0.486 258 G N -1.955 107.018 108.800 0.288 0.000 2.132 258 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 258 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 258 G C -0.166 174.711 174.900 -0.038 0.000 1.000 258 G CA 0.054 45.212 45.100 0.098 0.000 0.693 258 G HN 0.307 nan 8.290 nan 0.000 0.515 259 F N 1.311 121.326 119.950 0.109 0.000 2.397 259 F HA 0.705 5.232 4.527 -0.000 0.000 0.331 259 F C 1.074 177.001 175.800 0.212 0.000 1.090 259 F CA 0.261 58.350 58.000 0.148 0.000 1.065 259 F CB 1.929 40.997 39.000 0.113 0.000 1.184 259 F HN 0.222 nan 8.300 nan 0.000 0.499 260 T N -1.655 113.148 114.554 0.416 0.000 2.930 260 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 260 T C -0.781 174.102 174.700 0.305 0.000 1.052 260 T CA -0.959 61.342 62.100 0.334 0.000 1.017 260 T CB 1.710 70.667 68.868 0.149 0.000 1.137 260 T HN 0.493 nan 8.240 nan 0.000 0.511 261 S N -0.364 115.374 115.700 0.063 0.000 2.789 261 S HA 0.601 5.071 4.470 -0.000 0.000 0.286 261 S C 0.433 174.951 174.600 -0.136 0.000 1.153 261 S CA -0.282 57.813 58.200 -0.176 0.000 1.084 261 S CB 0.342 63.156 63.200 -0.643 0.000 1.036 261 S HN 1.088 nan 8.310 nan 0.000 0.484 262 A N 4.058 126.804 122.820 -0.123 0.000 2.348 262 A HA 0.369 4.689 4.320 -0.000 0.000 0.224 262 A C 0.413 177.686 177.584 -0.518 0.000 1.227 262 A CA 0.179 52.047 52.037 -0.282 0.000 0.885 262 A CB 0.067 18.882 19.000 -0.308 0.000 0.933 262 A HN 0.829 nan 8.150 nan 0.000 0.506 263 H N -0.325 118.689 119.070 -0.095 0.000 2.747 263 H HA 0.654 5.210 4.556 -0.000 0.000 0.371 263 H C -0.628 174.636 175.328 -0.107 0.000 1.161 263 H CA -0.604 55.395 56.048 -0.083 0.000 1.167 263 H CB 1.445 31.172 29.762 -0.057 0.000 1.732 263 H HN 0.117 nan 8.280 nan 0.000 0.544 264 R N 1.408 121.944 120.500 0.061 0.000 2.651 264 R HA 0.441 4.781 4.340 -0.000 0.000 0.278 264 R C -0.602 175.687 176.300 -0.018 0.000 1.010 264 R CA -0.739 55.355 56.100 -0.009 0.000 0.896 264 R CB 2.165 32.446 30.300 -0.030 0.000 1.211 264 R HN 0.550 nan 8.270 nan 0.000 0.456 265 I N 2.093 122.627 120.570 -0.061 0.000 2.359 265 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 265 I C -0.092 175.959 176.117 -0.111 0.000 0.987 265 I CA -0.902 60.323 61.300 -0.125 0.000 1.225 265 I CB 1.759 39.582 38.000 -0.295 0.000 1.366 265 I HN 0.051 nan 8.210 nan 0.000 0.466 266 V N 5.846 125.674 119.914 -0.144 0.000 2.769 266 V HA 0.338 4.458 4.120 -0.000 0.000 0.312 266 V C -0.317 175.576 176.094 -0.335 0.000 1.061 266 V CA -0.719 61.428 62.300 -0.254 0.000 0.931 266 V CB 1.890 33.445 31.823 -0.447 0.000 1.010 266 V HN 0.701 nan 8.190 nan 0.000 0.433 267 Q N 2.426 121.977 119.800 -0.415 0.000 2.347 267 Q HA 0.541 4.881 4.340 -0.000 0.000 0.262 267 Q C -1.864 173.821 176.000 -0.524 0.000 0.980 267 Q CA -0.401 55.029 55.803 -0.621 0.000 0.867 267 Q CB 1.018 29.374 28.738 -0.636 0.000 1.242 267 Q HN 0.618 nan 8.270 nan 0.000 0.453 268 F N 2.163 121.963 119.950 -0.250 0.000 2.422 268 F HA 0.367 4.894 4.527 -0.000 0.000 0.333 268 F C 0.300 175.986 175.800 -0.190 0.000 1.095 268 F CA -0.645 57.286 58.000 -0.114 0.000 1.038 268 F CB 1.500 40.463 39.000 -0.062 0.000 1.156 268 F HN 0.391 nan 8.300 nan 0.000 0.483 269 E N 2.644 122.918 120.200 0.123 0.000 2.179 269 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 269 E C -1.010 175.657 176.600 0.112 0.000 0.945 269 E CA -0.675 55.733 56.400 0.014 0.000 0.792 269 E CB 1.500 31.234 29.700 0.058 0.000 1.125 269 E HN 0.192 nan 8.360 nan 0.000 0.397 270 F N 2.035 122.019 119.950 0.057 0.000 2.399 270 F HA 0.173 4.700 4.527 -0.000 0.000 0.342 270 F C 1.410 177.216 175.800 0.010 0.000 1.106 270 F CA -0.856 57.158 58.000 0.024 0.000 1.196 270 F CB 0.488 39.472 39.000 -0.026 0.000 1.163 270 F HN 0.232 nan 8.300 nan 0.000 0.547 271 K N 0.000 120.537 120.400 0.229 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 271 K CA 0.000 56.347 56.287 0.100 0.000 0.838 271 K CB 0.000 32.537 32.500 0.061 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543