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 3hav_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVNLDAEIYE HLNKQIKINE LRYLSSGDDS DTFLCNEQYV VKVPKRDSVR DATA SEQUENCE ISQKREFELY RFLENCKLSY QIPAVVYQSD RFNIMKYIKG ERITYEQYHK DATA SEQUENCE LSEKEKDALA YDEATFLKEL HSIEIDCSVS LFSDALVNKK DKFLQDKKLL DATA SEQUENCE ISILEKEQLX XXXXLEHIET IYENILNNAV LFKYTPCLVH NDFSANNMIF DATA SEQUENCE RNNRLFGVID FGDFNVGDPD NDFLCLLDCS TDDFGKEFGR KVLKYYQHKA DATA SEQUENCE PEVAERKAEL NDVYWSIDQI IYGYXXXXXX XXXXGVSELL QTQAEMFIF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 1.313 121.289 119.914 0.104 0.000 3.144 2 V HA -0.174 3.947 4.120 0.002 0.000 0.452 2 V C -0.405 175.799 176.094 0.182 0.000 0.682 2 V CA 0.650 63.069 62.300 0.199 0.000 1.986 2 V CB -0.896 31.088 31.823 0.267 0.000 2.461 2 V HN 0.894 nan 8.190 nan 0.000 0.493 3 N N 5.104 123.921 118.700 0.195 0.000 2.434 3 N HA 0.349 5.090 4.740 0.002 0.000 0.268 3 N C -0.550 175.086 175.510 0.211 0.000 1.256 3 N CA 0.431 53.568 53.050 0.145 0.000 0.914 3 N CB 0.526 39.087 38.487 0.122 0.000 1.088 3 N HN 0.700 nan 8.380 nan 0.000 0.478 4 L N 2.242 123.521 121.223 0.094 0.000 2.370 4 L HA 0.342 4.683 4.340 0.002 0.000 0.266 4 L C -0.349 176.551 176.870 0.051 0.000 1.002 4 L CA -0.999 53.884 54.840 0.071 0.000 0.818 4 L CB 1.589 43.586 42.059 -0.104 0.000 1.325 4 L HN 0.559 nan 8.230 nan 0.000 0.418 5 D N 2.681 123.130 120.400 0.082 0.000 2.520 5 D HA -0.040 4.601 4.640 0.002 0.000 0.243 5 D C 0.844 177.185 176.300 0.068 0.000 1.160 5 D CA 0.651 54.697 54.000 0.078 0.000 0.877 5 D CB 1.795 42.656 40.800 0.100 0.000 1.150 5 D HN 0.722 nan 8.370 nan 0.000 0.494 6 A N 4.624 127.472 122.820 0.046 0.000 1.917 6 A HA -0.250 4.071 4.320 0.002 0.000 0.219 6 A C 2.013 179.655 177.584 0.096 0.000 1.182 6 A CA 1.976 54.035 52.037 0.038 0.000 0.633 6 A CB -0.431 18.573 19.000 0.006 0.000 0.819 6 A HN 0.822 nan 8.150 nan 0.000 0.448 7 E N -0.642 119.624 120.200 0.111 0.000 2.106 7 E HA -0.134 4.217 4.350 0.002 0.000 0.192 7 E C 1.808 178.571 176.600 0.272 0.000 0.984 7 E CA 0.982 57.486 56.400 0.174 0.000 0.806 7 E CB -0.092 29.717 29.700 0.181 0.000 0.750 7 E HN 0.513 nan 8.360 nan 0.000 0.458 8 I N 0.636 121.327 120.570 0.200 0.000 2.202 8 I HA -0.246 3.926 4.170 0.002 0.000 0.242 8 I C 2.256 178.416 176.117 0.073 0.000 1.091 8 I CA 1.251 62.663 61.300 0.186 0.000 1.368 8 I CB -1.267 36.793 38.000 0.100 0.000 1.058 8 I HN 0.289 nan 8.210 nan 0.000 0.410 9 Y N 1.999 122.240 120.300 -0.099 0.000 2.165 9 Y HA -0.301 4.250 4.550 0.002 0.000 0.286 9 Y C 2.764 178.588 175.900 -0.126 0.000 1.155 9 Y CA 2.344 60.342 58.100 -0.170 0.000 1.164 9 Y CB -0.160 38.208 38.460 -0.154 0.000 0.978 9 Y HN 0.267 nan 8.280 nan 0.000 0.513 10 E N -1.037 119.228 120.200 0.109 0.000 2.051 10 E HA -0.282 4.069 4.350 0.002 0.000 0.192 10 E C 1.938 178.438 176.600 -0.168 0.000 0.991 10 E CA 1.634 58.010 56.400 -0.040 0.000 0.799 10 E CB -0.382 29.259 29.700 -0.099 0.000 0.748 10 E HN 0.644 nan 8.360 nan 0.000 0.449 11 H N 0.238 119.315 119.070 0.011 0.000 2.428 11 H HA -0.029 4.528 4.556 0.002 0.000 0.296 11 H C 2.312 177.671 175.328 0.053 0.000 1.062 11 H CA 0.860 56.954 56.048 0.076 0.000 1.350 11 H CB 0.088 29.974 29.762 0.206 0.000 1.403 11 H HN 0.268 nan 8.280 nan 0.000 0.533 12 L N 0.924 122.091 121.223 -0.093 0.000 2.056 12 L HA -0.170 4.171 4.340 0.002 0.000 0.207 12 L C 1.918 178.541 176.870 -0.411 0.000 1.078 12 L CA 1.115 55.650 54.840 -0.510 0.000 0.749 12 L CB -0.150 41.433 42.059 -0.793 0.000 0.901 12 L HN 0.162 nan 8.230 nan 0.000 0.433 13 N N 0.303 118.746 118.700 -0.428 0.000 2.609 13 N HA -0.160 4.581 4.740 0.002 0.000 0.190 13 N C 1.328 176.698 175.510 -0.233 0.000 1.157 13 N CA 0.905 53.729 53.050 -0.376 0.000 0.918 13 N CB 0.068 38.303 38.487 -0.419 0.000 0.978 13 N HN 0.279 nan 8.380 nan 0.000 0.448 14 K N -0.930 119.355 120.400 -0.192 0.000 2.393 14 K HA 0.140 4.461 4.320 0.002 0.000 0.193 14 K C 0.894 177.387 176.600 -0.178 0.000 1.026 14 K CA 0.321 56.522 56.287 -0.144 0.000 1.064 14 K CB 0.482 32.928 32.500 -0.090 0.000 0.833 14 K HN 0.192 nan 8.250 nan 0.000 0.521 15 Q N -0.442 119.204 119.800 -0.255 0.000 2.391 15 Q HA 0.278 4.619 4.340 0.002 0.000 0.243 15 Q C 0.364 176.193 176.000 -0.284 0.000 0.874 15 Q CA 0.471 56.090 55.803 -0.306 0.000 0.950 15 Q CB 1.272 29.711 28.738 -0.500 0.000 1.103 15 Q HN 0.176 nan 8.270 nan 0.000 0.544 16 I N 0.789 121.180 120.570 -0.299 0.000 2.607 16 I HA 0.251 4.422 4.170 0.002 0.000 0.290 16 I C -0.412 175.578 176.117 -0.212 0.000 1.129 16 I CA -0.805 60.322 61.300 -0.289 0.000 1.042 16 I CB 2.736 40.497 38.000 -0.398 0.000 1.242 16 I HN -0.235 nan 8.210 nan 0.000 0.421 17 K N 6.786 127.109 120.400 -0.129 0.000 2.237 17 K HA 0.344 4.665 4.320 0.002 0.000 0.283 17 K C -0.466 176.085 176.600 -0.081 0.000 1.080 17 K CA -0.201 56.030 56.287 -0.095 0.000 0.965 17 K CB 0.081 32.554 32.500 -0.045 0.000 1.098 17 K HN 0.469 nan 8.250 nan 0.000 0.434 18 I N 4.827 125.310 120.570 -0.145 0.000 2.517 18 I HA -0.084 4.087 4.170 0.002 0.000 0.285 18 I C 0.882 176.985 176.117 -0.023 0.000 1.106 18 I CA -0.198 61.026 61.300 -0.127 0.000 1.402 18 I CB 0.590 38.410 38.000 -0.299 0.000 1.399 18 I HN 0.703 nan 8.210 nan 0.000 0.535 19 N N 4.255 122.957 118.700 0.004 0.000 2.606 19 N HA 0.103 4.844 4.740 0.002 0.000 0.208 19 N C -0.122 175.407 175.510 0.030 0.000 1.046 19 N CA 0.420 53.483 53.050 0.023 0.000 0.891 19 N CB 0.395 38.893 38.487 0.018 0.000 1.344 19 N HN 0.538 nan 8.380 nan 0.000 0.437 20 E N 0.078 120.290 120.200 0.020 0.000 2.288 20 E HA 0.570 4.921 4.350 0.002 0.000 0.268 20 E C -0.984 175.626 176.600 0.017 0.000 0.885 20 E CA -0.333 56.080 56.400 0.021 0.000 0.767 20 E CB 2.703 32.407 29.700 0.006 0.000 1.220 20 E HN -0.032 nan 8.360 nan 0.000 0.427 21 L N 2.162 123.406 121.223 0.035 0.000 2.439 21 L HA 0.555 4.896 4.340 0.002 0.000 0.270 21 L C -0.730 176.189 176.870 0.081 0.000 0.972 21 L CA -0.552 54.315 54.840 0.045 0.000 0.836 21 L CB 1.544 43.621 42.059 0.030 0.000 1.255 21 L HN 0.312 nan 8.230 nan 0.000 0.404 22 R N 2.127 122.674 120.500 0.079 0.000 2.670 22 R HA 0.430 4.771 4.340 0.002 0.000 0.289 22 R C -1.373 174.966 176.300 0.066 0.000 0.965 22 R CA -0.920 55.230 56.100 0.084 0.000 0.899 22 R CB 2.535 32.850 30.300 0.025 0.000 1.173 22 R HN 0.365 nan 8.270 nan 0.000 0.456 23 Y N 2.176 122.481 120.300 0.008 0.000 2.425 23 Y HA 0.012 4.563 4.550 0.002 0.000 0.331 23 Y C 1.418 177.245 175.900 -0.123 0.000 1.157 23 Y CA 0.357 58.357 58.100 -0.166 0.000 1.372 23 Y CB 0.796 39.153 38.460 -0.173 0.000 1.253 23 Y HN 0.476 nan 8.280 nan 0.000 0.536 24 L N 1.866 123.084 121.223 -0.008 0.000 2.425 24 L HA 0.165 4.506 4.340 0.002 0.000 0.215 24 L C 0.127 177.018 176.870 0.036 0.000 1.065 24 L CA 0.436 55.290 54.840 0.023 0.000 0.842 24 L CB 0.191 42.267 42.059 0.028 0.000 1.033 24 L HN 0.697 nan 8.230 nan 0.000 0.474 25 S N -2.077 113.639 115.700 0.027 0.000 2.597 25 S HA 0.529 5.000 4.470 0.002 0.000 0.274 25 S C -0.949 173.665 174.600 0.024 0.000 1.132 25 S CA -0.800 57.414 58.200 0.023 0.000 0.835 25 S CB 1.984 65.201 63.200 0.028 0.000 1.092 25 S HN -0.074 nan 8.310 nan 0.000 0.457 26 S N -0.242 115.455 115.700 -0.005 0.000 2.540 26 S HA 0.973 5.444 4.470 0.002 0.000 0.275 26 S C 0.002 174.602 174.600 -0.001 0.000 1.123 26 S CA -0.347 57.850 58.200 -0.006 0.000 0.907 26 S CB 1.685 64.831 63.200 -0.090 0.000 1.081 26 S HN 1.443 nan 8.310 nan 0.000 0.476 27 G N 0.415 109.227 108.800 0.021 0.000 2.827 27 G HA2 0.495 4.456 3.960 0.002 0.000 0.296 27 G HA3 0.495 4.456 3.960 0.002 0.000 0.296 27 G C -0.698 174.220 174.900 0.030 0.000 1.362 27 G CA -0.642 44.471 45.100 0.021 0.000 0.809 27 G HN 0.514 nan 8.290 nan 0.000 0.522 28 D N -0.051 120.366 120.400 0.029 0.000 2.183 28 D HA -0.037 4.604 4.640 0.002 0.000 0.203 28 D C 1.672 177.994 176.300 0.037 0.000 0.969 28 D CA 1.689 55.708 54.000 0.032 0.000 0.842 28 D CB 0.050 40.867 40.800 0.029 0.000 0.957 28 D HN 0.486 nan 8.370 nan 0.000 0.484 29 D N 0.150 120.572 120.400 0.036 0.000 2.162 29 D HA -0.033 4.608 4.640 0.002 0.000 0.205 29 D C 0.930 177.263 176.300 0.056 0.000 0.964 29 D CA 0.607 54.629 54.000 0.037 0.000 0.847 29 D CB 0.052 40.869 40.800 0.028 0.000 0.988 29 D HN 0.207 nan 8.370 nan 0.000 0.480 30 S N -1.649 114.090 115.700 0.066 0.000 2.683 30 S HA 0.491 4.962 4.470 0.002 0.000 0.269 30 S C -1.988 172.668 174.600 0.093 0.000 1.165 30 S CA -1.148 57.106 58.200 0.091 0.000 0.840 30 S CB 1.956 65.214 63.200 0.097 0.000 1.169 30 S HN -0.045 nan 8.310 nan 0.000 0.490 31 D N 0.442 120.911 120.400 0.115 0.000 2.671 31 D HA 0.651 5.292 4.640 0.002 0.000 0.232 31 D C -1.273 175.025 176.300 -0.003 0.000 1.114 31 D CA -0.220 53.808 54.000 0.047 0.000 0.858 31 D CB 2.298 43.146 40.800 0.081 0.000 1.544 31 D HN 0.572 nan 8.370 nan 0.000 0.471 32 T N 1.404 115.872 114.554 -0.143 0.000 2.841 32 T HA 0.484 4.835 4.350 0.002 0.000 0.285 32 T C -0.569 173.952 174.700 -0.298 0.000 0.991 32 T CA -0.463 61.596 62.100 -0.069 0.000 0.966 32 T CB 0.454 69.352 68.868 0.049 0.000 0.962 32 T HN 0.085 nan 8.240 nan 0.000 0.438 33 F N 1.712 121.628 119.950 -0.057 0.000 2.483 33 F HA 0.607 5.135 4.527 0.002 0.000 0.329 33 F C 0.102 175.857 175.800 -0.075 0.000 1.064 33 F CA -1.337 56.579 58.000 -0.140 0.000 0.986 33 F CB 1.188 40.051 39.000 -0.228 0.000 1.218 33 F HN 0.198 nan 8.300 nan 0.000 0.484 34 L N 2.824 124.095 121.223 0.079 0.000 2.298 34 L HA 0.432 4.773 4.340 0.002 0.000 0.284 34 L C -1.264 175.600 176.870 -0.011 0.000 1.013 34 L CA -0.521 54.297 54.840 -0.036 0.000 0.824 34 L CB 0.979 42.922 42.059 -0.193 0.000 1.221 34 L HN 0.727 nan 8.230 nan 0.000 0.418 35 C N 5.727 125.041 119.300 0.023 0.000 2.295 35 C HA 0.390 4.851 4.460 0.002 0.000 0.331 35 C C 0.882 175.900 174.990 0.047 0.000 1.280 35 C CA -0.474 58.571 59.018 0.044 0.000 1.746 35 C CB -0.235 27.547 27.740 0.070 0.000 2.328 35 C HN 1.001 nan 8.230 nan 0.000 0.521 36 N N 3.096 121.802 118.700 0.010 0.000 2.681 36 N HA -0.156 4.585 4.740 0.002 0.000 0.250 36 N C 0.419 175.868 175.510 -0.101 0.000 1.133 36 N CA 1.640 54.681 53.050 -0.016 0.000 0.732 36 N CB -0.890 37.628 38.487 0.052 0.000 1.107 36 N HN 0.921 nan 8.380 nan 0.000 0.559 37 E N -2.398 117.717 120.200 -0.142 0.000 3.370 37 E HA -0.283 4.068 4.350 0.002 0.000 0.291 37 E C 0.536 177.004 176.600 -0.221 0.000 0.916 37 E CA 1.598 57.867 56.400 -0.220 0.000 0.981 37 E CB -1.402 28.224 29.700 -0.124 0.000 1.498 37 E HN 0.806 nan 8.360 nan 0.000 0.452 38 Q N -1.716 117.908 119.800 -0.294 0.000 2.210 38 Q HA 0.180 4.521 4.340 0.002 0.000 0.252 38 Q C -0.260 175.451 176.000 -0.481 0.000 0.811 38 Q CA 0.240 55.787 55.803 -0.427 0.000 0.953 38 Q CB 1.015 29.288 28.738 -0.775 0.000 1.136 38 Q HN 0.265 nan 8.270 nan 0.000 0.491 39 Y N 0.043 120.383 120.300 0.066 0.000 2.391 39 Y HA 0.486 5.037 4.550 0.002 0.000 0.341 39 Y C -0.473 175.477 175.900 0.084 0.000 0.965 39 Y CA -1.324 56.828 58.100 0.087 0.000 1.067 39 Y CB 1.744 40.226 38.460 0.037 0.000 1.199 39 Y HN -0.303 nan 8.280 nan 0.000 0.450 40 V N 4.736 124.832 119.914 0.304 0.000 2.383 40 V HA 0.327 4.448 4.120 0.002 0.000 0.275 40 V C -0.399 175.853 176.094 0.263 0.000 1.036 40 V CA -0.717 61.737 62.300 0.256 0.000 0.889 40 V CB 1.202 33.195 31.823 0.285 0.000 0.985 40 V HN 0.548 nan 8.190 nan 0.000 0.459 41 V N 6.179 126.224 119.914 0.218 0.000 2.350 41 V HA 0.377 4.498 4.120 0.002 0.000 0.285 41 V C 0.035 176.279 176.094 0.249 0.000 1.014 41 V CA -0.954 61.459 62.300 0.188 0.000 0.831 41 V CB 1.281 33.122 31.823 0.030 0.000 1.000 41 V HN 0.816 nan 8.190 nan 0.000 0.433 42 K N 3.814 124.363 120.400 0.248 0.000 2.227 42 K HA 0.623 4.944 4.320 0.002 0.000 0.280 42 K C -0.850 175.886 176.600 0.227 0.000 1.041 42 K CA -0.513 55.911 56.287 0.229 0.000 0.905 42 K CB 1.977 34.615 32.500 0.231 0.000 1.068 42 K HN 0.432 nan 8.250 nan 0.000 0.470 43 V N 5.829 125.887 119.914 0.239 0.000 2.266 43 V HA 0.196 4.317 4.120 0.002 0.000 0.271 43 V C -2.004 174.194 176.094 0.173 0.000 1.032 43 V CA -1.959 60.488 62.300 0.244 0.000 0.806 43 V CB 0.587 32.596 31.823 0.311 0.000 1.052 43 V HN 0.719 nan 8.190 nan 0.000 0.449 44 P HA 0.218 nan 4.420 nan 0.000 0.272 44 P C -0.214 177.133 177.300 0.077 0.000 1.223 44 P CA -0.223 62.926 63.100 0.082 0.000 0.784 44 P CB 0.921 32.648 31.700 0.045 0.000 0.923 45 K N 0.328 120.766 120.400 0.063 0.000 2.562 45 K HA 0.334 4.655 4.320 0.002 0.000 0.201 45 K C 0.429 177.049 176.600 0.035 0.000 1.131 45 K CA -0.426 55.893 56.287 0.054 0.000 1.059 45 K CB 0.932 33.474 32.500 0.069 0.000 0.913 45 K HN 0.240 nan 8.250 nan 0.000 0.563 46 R N 0.713 121.228 120.500 0.026 0.000 2.686 46 R HA 0.177 4.518 4.340 0.002 0.000 0.283 46 R C -0.478 175.824 176.300 0.004 0.000 0.978 46 R CA -0.709 55.399 56.100 0.013 0.000 0.897 46 R CB 1.688 31.994 30.300 0.010 0.000 1.192 46 R HN -0.076 nan 8.270 nan 0.000 0.457 47 D N 0.388 120.786 120.400 -0.004 0.000 2.178 47 D HA -0.157 4.484 4.640 0.002 0.000 0.201 47 D C 1.734 178.026 176.300 -0.014 0.000 0.980 47 D CA 1.906 55.899 54.000 -0.012 0.000 0.842 47 D CB 0.127 40.918 40.800 -0.015 0.000 0.948 47 D HN 0.538 nan 8.370 nan 0.000 0.472 48 S N -0.398 115.294 115.700 -0.013 0.000 2.399 48 S HA -0.115 4.356 4.470 0.002 0.000 0.231 48 S C 2.121 176.715 174.600 -0.011 0.000 1.022 48 S CA 0.949 59.139 58.200 -0.018 0.000 0.983 48 S CB -0.472 62.712 63.200 -0.027 0.000 0.803 48 S HN 0.105 nan 8.310 nan 0.000 0.480 49 V N 1.448 121.361 119.914 -0.002 0.000 2.407 49 V HA 0.043 4.164 4.120 0.002 0.000 0.245 49 V C 2.868 178.970 176.094 0.014 0.000 1.041 49 V CA 1.648 63.956 62.300 0.014 0.000 1.040 49 V CB -0.861 30.977 31.823 0.025 0.000 0.671 49 V HN 0.337 nan 8.190 nan 0.000 0.455 50 R N 0.328 120.828 120.500 -0.000 0.000 2.097 50 R HA -0.163 4.178 4.340 0.002 0.000 0.236 50 R C 2.142 178.429 176.300 -0.022 0.000 1.135 50 R CA 2.078 58.167 56.100 -0.019 0.000 0.934 50 R CB -0.647 29.634 30.300 -0.030 0.000 0.846 50 R HN 0.472 nan 8.270 nan 0.000 0.431 51 I N -0.549 120.009 120.570 -0.019 0.000 2.208 51 I HA -0.326 3.846 4.170 0.002 0.000 0.245 51 I C 2.452 178.568 176.117 -0.002 0.000 1.097 51 I CA 1.626 62.915 61.300 -0.019 0.000 1.363 51 I CB -0.388 37.599 38.000 -0.023 0.000 1.051 51 I HN 0.258 nan 8.210 nan 0.000 0.413 52 S N 0.014 115.720 115.700 0.009 0.000 2.368 52 S HA -0.224 4.247 4.470 0.002 0.000 0.225 52 S C 2.026 176.673 174.600 0.078 0.000 1.030 52 S CA 1.460 59.679 58.200 0.032 0.000 0.999 52 S CB -0.124 63.094 63.200 0.030 0.000 0.844 52 S HN 0.434 nan 8.310 nan 0.000 0.459 53 Q N 0.345 120.193 119.800 0.080 0.000 2.079 53 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 53 Q C 2.257 178.335 176.000 0.130 0.000 0.974 53 Q CA 1.340 57.226 55.803 0.140 0.000 0.840 53 Q CB -0.196 28.576 28.738 0.057 0.000 0.898 53 Q HN 0.512 nan 8.270 nan 0.000 0.430 54 K N 1.000 121.415 120.400 0.025 0.000 2.103 54 K HA -0.216 4.105 4.320 0.002 0.000 0.207 54 K C 2.114 178.740 176.600 0.044 0.000 1.048 54 K CA 1.247 57.535 56.287 0.001 0.000 0.930 54 K CB -0.002 32.473 32.500 -0.041 0.000 0.716 54 K HN -0.004 nan 8.250 nan 0.000 0.444 55 R N 0.700 121.230 120.500 0.051 0.000 2.066 55 R HA -0.142 4.199 4.340 0.002 0.000 0.232 55 R C 2.224 178.560 176.300 0.061 0.000 1.131 55 R CA 1.805 57.942 56.100 0.061 0.000 0.955 55 R CB -0.155 30.197 30.300 0.087 0.000 0.851 55 R HN 0.309 nan 8.270 nan 0.000 0.432 56 E N -0.573 119.681 120.200 0.091 0.000 2.085 56 E HA -0.208 4.143 4.350 0.002 0.000 0.194 56 E C 1.552 177.877 176.600 -0.458 0.000 0.994 56 E CA 1.315 57.639 56.400 -0.128 0.000 0.801 56 E CB -0.060 29.663 29.700 0.037 0.000 0.743 56 E HN 0.311 nan 8.360 nan 0.000 0.453 57 F N 1.296 121.112 119.950 -0.224 0.000 2.293 57 F HA 0.011 4.539 4.527 0.002 0.000 0.297 57 F C 2.208 177.947 175.800 -0.103 0.000 1.089 57 F CA 0.950 58.905 58.000 -0.076 0.000 1.377 57 F CB -0.102 38.934 39.000 0.060 0.000 1.051 57 F HN 0.037 nan 8.300 nan 0.000 0.511 58 E N -0.084 120.132 120.200 0.026 0.000 2.160 58 E HA -0.239 4.112 4.350 0.002 0.000 0.195 58 E C 2.105 178.625 176.600 -0.133 0.000 0.991 58 E CA 1.098 57.471 56.400 -0.045 0.000 0.810 58 E CB -0.322 29.331 29.700 -0.079 0.000 0.742 58 E HN 0.276 nan 8.360 nan 0.000 0.466 59 L N -0.018 121.007 121.223 -0.331 0.000 2.056 59 L HA -0.157 4.184 4.340 0.002 0.000 0.207 59 L C 1.888 178.627 176.870 -0.218 0.000 1.078 59 L CA 1.612 56.186 54.840 -0.444 0.000 0.749 59 L CB -0.469 41.025 42.059 -0.942 0.000 0.901 59 L HN 0.161 nan 8.230 nan 0.000 0.433 60 Y N -0.721 119.432 120.300 -0.245 0.000 2.224 60 Y HA -0.214 4.337 4.550 0.002 0.000 0.289 60 Y C 2.605 178.431 175.900 -0.124 0.000 1.146 60 Y CA 0.537 58.478 58.100 -0.264 0.000 1.182 60 Y CB -0.191 38.048 38.460 -0.368 0.000 0.983 60 Y HN 0.123 nan 8.280 nan 0.000 0.524 61 R N -0.305 120.252 120.500 0.096 0.000 2.092 61 R HA -0.173 4.168 4.340 0.002 0.000 0.231 61 R C 2.159 178.504 176.300 0.075 0.000 1.119 61 R CA 1.324 57.469 56.100 0.076 0.000 0.970 61 R CB -1.202 29.144 30.300 0.076 0.000 0.864 61 R HN 0.400 nan 8.270 nan 0.000 0.440 62 F N 1.281 121.207 119.950 -0.041 0.000 2.134 62 F HA -0.155 4.373 4.527 0.002 0.000 0.299 62 F C 1.750 177.543 175.800 -0.012 0.000 1.097 62 F CA 1.070 59.065 58.000 -0.007 0.000 1.264 62 F CB -0.089 38.928 39.000 0.028 0.000 1.001 62 F HN -0.127 nan 8.300 nan 0.000 0.479 63 L N 0.869 122.124 121.223 0.054 0.000 2.456 63 L HA -0.109 4.232 4.340 0.002 0.000 0.224 63 L C 2.108 178.897 176.870 -0.134 0.000 1.148 63 L CA 1.149 55.951 54.840 -0.063 0.000 0.825 63 L CB -1.326 40.722 42.059 -0.019 0.000 0.937 63 L HN 0.258 nan 8.230 nan 0.000 0.450 64 E N 0.410 120.543 120.200 -0.112 0.000 2.070 64 E HA -0.205 4.146 4.350 0.002 0.000 0.197 64 E C 0.750 177.272 176.600 -0.130 0.000 1.004 64 E CA 1.500 57.841 56.400 -0.098 0.000 0.805 64 E CB -0.121 29.540 29.700 -0.064 0.000 0.744 64 E HN 0.703 nan 8.360 nan 0.000 0.451 65 N N -0.586 117.997 118.700 -0.195 0.000 2.458 65 N HA 0.108 4.849 4.740 0.002 0.000 0.274 65 N C 0.088 175.459 175.510 -0.231 0.000 1.242 65 N CA -0.199 52.740 53.050 -0.186 0.000 0.904 65 N CB 0.654 39.041 38.487 -0.166 0.000 1.206 65 N HN 0.038 nan 8.380 nan 0.000 0.510 66 C N 0.520 119.685 119.300 -0.225 0.000 3.228 66 C HA 0.231 4.692 4.460 0.002 0.000 0.290 66 C C 0.394 175.307 174.990 -0.128 0.000 1.301 66 C CA -0.137 58.759 59.018 -0.202 0.000 1.703 66 C CB -0.809 26.801 27.740 -0.218 0.000 2.141 66 C HN 0.493 nan 8.230 nan 0.000 0.656 67 K N 0.826 121.159 120.400 -0.111 0.000 6.527 67 K HA -0.169 4.152 4.320 0.002 0.000 0.707 67 K C -1.179 175.373 176.600 -0.080 0.000 2.023 67 K CA 0.522 56.756 56.287 -0.088 0.000 1.629 67 K CB -1.107 31.346 32.500 -0.079 0.000 1.835 67 K HN 0.480 nan 8.250 nan 0.000 0.314 68 L N 1.678 122.860 121.223 -0.068 0.000 2.381 68 L HA 0.259 4.600 4.340 0.002 0.000 0.268 68 L C 1.336 178.167 176.870 -0.065 0.000 0.997 68 L CA -0.856 53.959 54.840 -0.042 0.000 0.818 68 L CB 1.991 44.058 42.059 0.012 0.000 1.310 68 L HN 0.475 nan 8.230 nan 0.000 0.416 69 S N 0.470 116.110 115.700 -0.101 0.000 2.442 69 S HA -0.029 4.442 4.470 0.002 0.000 0.236 69 S C -0.211 174.043 174.600 -0.576 0.000 1.007 69 S CA 1.247 59.226 58.200 -0.367 0.000 0.965 69 S CB -0.185 62.697 63.200 -0.530 0.000 0.773 69 S HN 0.371 nan 8.310 nan 0.000 0.504 70 Y N 0.612 120.933 120.300 0.035 0.000 2.524 70 Y HA 0.452 5.002 4.550 0.002 0.000 0.344 70 Y C 0.311 176.180 175.900 -0.052 0.000 1.012 70 Y CA -1.325 56.766 58.100 -0.015 0.000 1.068 70 Y CB 0.785 39.298 38.460 0.089 0.000 1.249 70 Y HN -0.117 nan 8.280 nan 0.000 0.468 71 Q N 2.206 121.951 119.800 -0.091 0.000 2.373 71 Q HA 0.408 4.749 4.340 0.002 0.000 0.255 71 Q C -0.870 175.113 176.000 -0.028 0.000 0.980 71 Q CA -0.212 55.499 55.803 -0.155 0.000 0.882 71 Q CB 0.958 29.470 28.738 -0.376 0.000 1.249 71 Q HN 0.581 nan 8.270 nan 0.000 0.438 72 I N -1.469 119.069 120.570 -0.052 0.000 3.145 72 I HA 0.529 4.700 4.170 0.002 0.000 0.313 72 I C -2.674 173.281 176.117 -0.269 0.000 1.122 72 I CA -3.278 57.972 61.300 -0.084 0.000 0.987 72 I CB 0.703 38.656 38.000 -0.078 0.000 1.236 72 I HN 0.304 nan 8.210 nan 0.000 0.453 73 P HA 0.191 nan 4.420 nan 0.000 0.258 73 P C -0.874 176.109 177.300 -0.529 0.000 1.172 73 P CA 0.304 62.980 63.100 -0.706 0.000 0.762 73 P CB -0.039 30.672 31.700 -1.648 0.000 0.764 74 A N 4.128 126.793 122.820 -0.258 0.000 2.274 74 A HA 0.420 4.741 4.320 0.002 0.000 0.309 74 A C -0.079 177.485 177.584 -0.033 0.000 1.226 74 A CA -0.533 51.433 52.037 -0.118 0.000 0.853 74 A CB 0.529 19.503 19.000 -0.043 0.000 1.146 74 A HN 0.359 nan 8.150 nan 0.000 0.518 75 V N 3.530 123.464 119.914 0.032 0.000 2.546 75 V HA 0.253 4.374 4.120 0.002 0.000 0.284 75 V C 1.307 177.510 176.094 0.182 0.000 1.050 75 V CA 0.553 62.958 62.300 0.175 0.000 0.981 75 V CB 1.310 33.279 31.823 0.243 0.000 0.990 75 V HN 1.081 nan 8.190 nan 0.000 0.474 76 V N 2.979 123.037 119.914 0.240 0.000 3.612 76 V HA 0.471 4.592 4.120 0.002 0.000 0.268 76 V C -0.166 176.089 176.094 0.268 0.000 1.365 76 V CA 0.421 62.838 62.300 0.195 0.000 1.044 76 V CB 0.082 31.987 31.823 0.137 0.000 0.820 76 V HN 0.745 nan 8.190 nan 0.000 0.444 77 Y N 0.593 120.974 120.300 0.136 0.000 2.465 77 Y HA 0.625 5.176 4.550 0.002 0.000 0.323 77 Y C -1.338 174.594 175.900 0.054 0.000 1.191 77 Y CA -0.851 57.303 58.100 0.091 0.000 1.082 77 Y CB 1.605 40.129 38.460 0.107 0.000 1.334 77 Y HN 0.288 nan 8.280 nan 0.000 0.449 78 Q N 4.102 123.469 119.800 -0.721 0.000 2.310 78 Q HA 0.732 5.073 4.340 0.002 0.000 0.270 78 Q C -1.130 174.365 176.000 -0.840 0.000 1.025 78 Q CA -0.703 54.745 55.803 -0.591 0.000 0.772 78 Q CB 2.204 30.765 28.738 -0.294 0.000 1.253 78 Q HN 0.736 nan 8.270 nan 0.000 0.450 79 S N 0.290 115.619 115.700 -0.619 0.000 2.752 79 S HA 0.407 4.878 4.470 0.002 0.000 0.284 79 S C -0.395 174.002 174.600 -0.338 0.000 1.189 79 S CA -0.750 57.157 58.200 -0.489 0.000 0.835 79 S CB 1.215 64.106 63.200 -0.516 0.000 1.192 79 S HN 0.435 nan 8.310 nan 0.000 0.506 80 D N 0.253 120.490 120.400 -0.271 0.000 2.354 80 D HA 0.096 4.737 4.640 0.002 0.000 0.209 80 D C 1.842 178.044 176.300 -0.165 0.000 1.015 80 D CA 0.418 54.307 54.000 -0.185 0.000 0.867 80 D CB 0.052 40.768 40.800 -0.141 0.000 0.933 80 D HN 0.623 nan 8.370 nan 0.000 0.520 81 R N 0.320 120.669 120.500 -0.251 0.000 2.189 81 R HA 0.105 4.446 4.340 0.002 0.000 0.203 81 R C 0.140 176.436 176.300 -0.006 0.000 1.012 81 R CA 0.431 56.433 56.100 -0.164 0.000 1.015 81 R CB -0.047 30.111 30.300 -0.237 0.000 0.938 81 R HN 0.128 nan 8.270 nan 0.000 0.472 82 F N -1.405 118.542 119.950 -0.004 0.000 2.746 82 F HA 0.524 5.052 4.527 0.002 0.000 0.311 82 F C -1.988 173.781 175.800 -0.051 0.000 1.135 82 F CA -1.684 56.315 58.000 -0.003 0.000 0.954 82 F CB 0.676 39.696 39.000 0.035 0.000 1.276 82 F HN -0.276 nan 8.300 nan 0.000 0.440 83 N N 2.114 120.895 118.700 0.135 0.000 2.284 83 N HA 0.699 5.440 4.740 0.002 0.000 0.300 83 N C -1.434 174.129 175.510 0.088 0.000 1.047 83 N CA -0.432 52.487 53.050 -0.218 0.000 0.821 83 N CB 2.856 40.640 38.487 -1.173 0.000 1.337 83 N HN 0.658 nan 8.380 nan 0.000 0.482 84 I N 2.409 123.143 120.570 0.274 0.000 2.509 84 I HA 0.468 4.639 4.170 0.002 0.000 0.293 84 I C 0.202 176.648 176.117 0.549 0.000 1.020 84 I CA -0.742 60.795 61.300 0.395 0.000 1.088 84 I CB 1.641 39.813 38.000 0.287 0.000 1.267 84 I HN 0.308 nan 8.210 nan 0.000 0.430 85 M N 3.017 122.898 119.600 0.468 0.000 2.658 85 M HA 0.613 5.094 4.480 0.002 0.000 0.295 85 M C -1.261 175.206 176.300 0.280 0.000 1.248 85 M CA -1.103 54.381 55.300 0.308 0.000 0.843 85 M CB 2.195 34.869 32.600 0.123 0.000 1.749 85 M HN 0.302 nan 8.290 nan 0.000 0.464 86 K N 0.979 121.498 120.400 0.199 0.000 2.237 86 K HA 0.214 4.535 4.320 0.002 0.000 0.270 86 K C -1.360 175.335 176.600 0.158 0.000 1.015 86 K CA -0.314 56.097 56.287 0.207 0.000 0.949 86 K CB 0.771 33.352 32.500 0.135 0.000 0.976 86 K HN 0.588 nan 8.250 nan 0.000 0.472 87 Y N 3.608 123.916 120.300 0.013 0.000 2.436 87 Y HA 0.167 4.719 4.550 0.002 0.000 0.343 87 Y C -0.271 175.636 175.900 0.011 0.000 1.008 87 Y CA -0.510 57.593 58.100 0.005 0.000 1.241 87 Y CB 0.194 38.639 38.460 -0.025 0.000 1.153 87 Y HN 0.383 nan 8.280 nan 0.000 0.521 88 I N 7.886 128.200 120.570 -0.425 0.000 2.294 88 I HA 0.155 4.326 4.170 0.002 0.000 0.295 88 I C 0.045 175.805 176.117 -0.595 0.000 1.098 88 I CA -0.395 60.714 61.300 -0.319 0.000 1.277 88 I CB 0.310 38.233 38.000 -0.127 0.000 1.434 88 I HN 0.507 nan 8.210 nan 0.000 0.498 89 K N 5.364 125.489 120.400 -0.459 0.000 2.249 89 K HA 0.625 4.946 4.320 0.002 0.000 0.280 89 K C 0.145 176.602 176.600 -0.238 0.000 1.033 89 K CA -0.121 55.947 56.287 -0.366 0.000 0.946 89 K CB 1.171 33.604 32.500 -0.111 0.000 1.005 89 K HN 0.816 nan 8.250 nan 0.000 0.469 90 G N 2.108 110.811 108.800 -0.161 0.000 2.510 90 G HA2 0.232 4.193 3.960 0.002 0.000 0.277 90 G HA3 0.232 4.193 3.960 0.002 0.000 0.277 90 G C -1.835 173.053 174.900 -0.019 0.000 1.223 90 G CA -0.624 44.408 45.100 -0.113 0.000 0.887 90 G HN 0.589 nan 8.290 nan 0.000 0.485 91 E N 0.116 120.349 120.200 0.054 0.000 2.311 91 E HA 0.478 4.829 4.350 0.002 0.000 0.281 91 E C 0.436 177.143 176.600 0.179 0.000 0.905 91 E CA -0.647 55.805 56.400 0.088 0.000 0.778 91 E CB 2.589 32.317 29.700 0.047 0.000 1.240 91 E HN 0.845 nan 8.360 nan 0.000 0.410 92 R N 1.708 122.294 120.500 0.144 0.000 3.667 92 R HA -0.285 4.056 4.340 0.002 0.000 0.512 92 R C 0.057 176.421 176.300 0.107 0.000 0.242 92 R CA 2.590 58.757 56.100 0.113 0.000 1.587 92 R CB -1.270 29.060 30.300 0.050 0.000 0.889 92 R HN 0.891 nan 8.270 nan 0.000 0.605 93 I N 0.209 120.756 120.570 -0.040 0.000 7.686 93 I HA -0.272 3.899 4.170 0.002 0.000 0.126 93 I C 0.194 176.299 176.117 -0.021 0.000 1.840 93 I CA 1.178 62.356 61.300 -0.203 0.000 2.048 93 I CB -1.151 36.398 38.000 -0.752 0.000 3.688 93 I HN 0.658 nan 8.210 nan 0.000 0.172 94 T N 3.615 118.188 114.554 0.031 0.000 2.897 94 T HA 0.341 4.692 4.350 0.002 0.000 0.278 94 T C 0.871 175.702 174.700 0.219 0.000 0.981 94 T CA 0.242 62.415 62.100 0.121 0.000 0.973 94 T CB 1.180 70.106 68.868 0.097 0.000 1.092 94 T HN 0.434 nan 8.240 nan 0.000 0.543 95 Y N 1.374 121.752 120.300 0.130 0.000 2.081 95 Y HA -0.187 4.364 4.550 0.002 0.000 0.280 95 Y C 2.218 178.251 175.900 0.223 0.000 1.163 95 Y CA 2.534 60.752 58.100 0.196 0.000 1.135 95 Y CB -0.236 38.300 38.460 0.127 0.000 0.970 95 Y HN 0.835 nan 8.280 nan 0.000 0.498 96 E N -0.053 120.324 120.200 0.295 0.000 2.031 96 E HA -0.287 4.064 4.350 0.002 0.000 0.193 96 E C 2.185 178.793 176.600 0.014 0.000 0.994 96 E CA 1.522 58.020 56.400 0.164 0.000 0.800 96 E CB -0.375 29.450 29.700 0.207 0.000 0.752 96 E HN 0.789 nan 8.360 nan 0.000 0.447 97 Q N 0.193 119.990 119.800 -0.004 0.000 2.436 97 Q HA -0.172 4.169 4.340 0.002 0.000 0.209 97 Q C 1.826 177.717 176.000 -0.182 0.000 0.965 97 Q CA 0.916 56.673 55.803 -0.078 0.000 0.910 97 Q CB -0.300 28.399 28.738 -0.065 0.000 0.980 97 Q HN 0.413 nan 8.270 nan 0.000 0.491 98 Y N 1.372 121.440 120.300 -0.387 0.000 2.220 98 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 98 Y C 0.900 176.464 175.900 -0.562 0.000 1.129 98 Y CA 1.549 59.254 58.100 -0.659 0.000 1.161 98 Y CB -0.124 37.684 38.460 -1.086 0.000 0.997 98 Y HN 0.211 nan 8.280 nan 0.000 0.522 99 H N 0.426 119.281 119.070 -0.359 0.000 2.669 99 H HA 0.142 4.699 4.556 0.002 0.000 0.297 99 H C 0.840 176.003 175.328 -0.274 0.000 1.071 99 H CA 0.155 55.986 56.048 -0.362 0.000 1.182 99 H CB 0.120 29.712 29.762 -0.284 0.000 1.343 99 H HN 0.095 nan 8.280 nan 0.000 0.582 100 K N 0.204 120.471 120.400 -0.221 0.000 2.477 100 K HA 0.199 4.520 4.320 0.002 0.000 0.208 100 K C -0.215 176.259 176.600 -0.209 0.000 1.117 100 K CA 0.062 56.253 56.287 -0.161 0.000 1.039 100 K CB 1.173 33.605 32.500 -0.113 0.000 0.937 100 K HN 0.256 nan 8.250 nan 0.000 0.570 101 L N 1.640 122.661 121.223 -0.336 0.000 2.399 101 L HA 0.237 4.578 4.340 0.002 0.000 0.265 101 L C 1.020 177.723 176.870 -0.277 0.000 1.089 101 L CA -0.498 54.147 54.840 -0.325 0.000 0.802 101 L CB 1.167 42.952 42.059 -0.456 0.000 1.180 101 L HN -0.003 nan 8.230 nan 0.000 0.454 102 S N -0.430 115.155 115.700 -0.192 0.000 2.634 102 S HA 0.155 4.626 4.470 0.002 0.000 0.261 102 S C 0.780 175.303 174.600 -0.127 0.000 1.271 102 S CA -0.690 57.431 58.200 -0.132 0.000 0.985 102 S CB 1.173 64.322 63.200 -0.084 0.000 0.968 102 S HN 0.564 nan 8.310 nan 0.000 0.568 103 E N 1.441 121.598 120.200 -0.071 0.000 2.077 103 E HA -0.152 4.199 4.350 0.002 0.000 0.193 103 E C 1.920 178.523 176.600 0.005 0.000 0.989 103 E CA 1.708 58.091 56.400 -0.028 0.000 0.800 103 E CB -0.461 29.237 29.700 -0.003 0.000 0.746 103 E HN 0.861 nan 8.360 nan 0.000 0.452 104 K N 0.896 121.295 120.400 -0.002 0.000 2.211 104 K HA -0.062 4.259 4.320 0.002 0.000 0.203 104 K C 1.903 178.511 176.600 0.013 0.000 1.050 104 K CA 1.143 57.440 56.287 0.017 0.000 0.945 104 K CB -0.209 32.294 32.500 0.004 0.000 0.732 104 K HN 0.095 nan 8.250 nan 0.000 0.451 105 E N 1.370 121.553 120.200 -0.028 0.000 2.033 105 E HA -0.053 4.298 4.350 0.002 0.000 0.189 105 E C 1.785 178.372 176.600 -0.022 0.000 0.979 105 E CA 0.961 57.334 56.400 -0.045 0.000 0.802 105 E CB 0.003 29.638 29.700 -0.108 0.000 0.763 105 E HN 0.308 nan 8.360 nan 0.000 0.449 106 K N 0.936 121.295 120.400 -0.069 0.000 2.152 106 K HA -0.170 4.151 4.320 0.002 0.000 0.206 106 K C 1.811 178.568 176.600 0.261 0.000 1.048 106 K CA 1.142 57.464 56.287 0.058 0.000 0.933 106 K CB -0.051 32.404 32.500 -0.075 0.000 0.721 106 K HN 0.071 nan 8.250 nan 0.000 0.447 107 D N 0.973 121.485 120.400 0.187 0.000 2.092 107 D HA -0.139 4.502 4.640 0.002 0.000 0.193 107 D C 1.886 178.307 176.300 0.202 0.000 0.994 107 D CA 1.549 55.710 54.000 0.268 0.000 0.828 107 D CB -0.077 40.849 40.800 0.210 0.000 0.963 107 D HN 0.188 nan 8.370 nan 0.000 0.450 108 A N 0.429 123.324 122.820 0.125 0.000 1.972 108 A HA -0.104 4.218 4.320 0.002 0.000 0.219 108 A C 2.554 180.254 177.584 0.192 0.000 1.169 108 A CA 0.772 52.870 52.037 0.103 0.000 0.635 108 A CB -0.677 18.375 19.000 0.086 0.000 0.810 108 A HN 0.291 nan 8.150 nan 0.000 0.446 109 L N -0.830 120.538 121.223 0.241 0.000 2.017 109 L HA -0.227 4.114 4.340 0.002 0.000 0.208 109 L C 3.123 180.250 176.870 0.427 0.000 1.073 109 L CA 1.227 56.279 54.840 0.353 0.000 0.745 109 L CB -0.523 41.745 42.059 0.350 0.000 0.894 109 L HN 0.447 nan 8.230 nan 0.000 0.432 110 A N -0.983 122.067 122.820 0.383 0.000 1.972 110 A HA -0.297 4.024 4.320 0.002 0.000 0.219 110 A C 2.151 179.701 177.584 -0.057 0.000 1.169 110 A CA 1.616 53.682 52.037 0.049 0.000 0.635 110 A CB -0.873 18.172 19.000 0.074 0.000 0.810 110 A HN 0.537 nan 8.150 nan 0.000 0.446 111 Y N 0.990 120.991 120.300 -0.500 0.000 2.242 111 Y HA -0.190 4.361 4.550 0.002 0.000 0.291 111 Y C 1.855 177.693 175.900 -0.105 0.000 1.137 111 Y CA 1.820 59.520 58.100 -0.667 0.000 1.181 111 Y CB -0.135 37.881 38.460 -0.740 0.000 0.989 111 Y HN 0.333 nan 8.280 nan 0.000 0.527 112 D N 0.377 120.797 120.400 0.034 0.000 2.077 112 D HA -0.188 4.453 4.640 0.002 0.000 0.193 112 D C 1.992 178.192 176.300 -0.167 0.000 0.989 112 D CA 1.990 55.976 54.000 -0.024 0.000 0.831 112 D CB -0.369 40.469 40.800 0.064 0.000 0.979 112 D HN 0.552 nan 8.370 nan 0.000 0.449 113 E N 0.603 120.827 120.200 0.040 0.000 2.153 113 E HA -0.116 4.235 4.350 0.002 0.000 0.194 113 E C 2.020 178.747 176.600 0.210 0.000 0.988 113 E CA 0.888 57.412 56.400 0.207 0.000 0.811 113 E CB -0.020 29.910 29.700 0.382 0.000 0.746 113 E HN 0.185 nan 8.360 nan 0.000 0.466 114 A N 0.992 123.899 122.820 0.145 0.000 1.897 114 A HA -0.128 4.193 4.320 0.002 0.000 0.215 114 A C 2.384 180.061 177.584 0.155 0.000 1.181 114 A CA 1.596 53.776 52.037 0.238 0.000 0.620 114 A CB -0.741 18.435 19.000 0.292 0.000 0.821 114 A HN 0.140 nan 8.150 nan 0.000 0.443 115 T N -0.695 113.831 114.554 -0.047 0.000 2.788 115 T HA -0.128 4.223 4.350 0.002 0.000 0.268 115 T C 1.577 176.336 174.700 0.099 0.000 1.044 115 T CA 1.575 63.641 62.100 -0.057 0.000 1.139 115 T CB -0.383 68.356 68.868 -0.215 0.000 0.867 115 T HN 0.497 nan 8.240 nan 0.000 0.454 116 F N 1.483 121.411 119.950 -0.036 0.000 2.113 116 F HA 0.029 4.557 4.527 0.002 0.000 0.297 116 F C 1.911 177.613 175.800 -0.163 0.000 1.103 116 F CA 1.107 59.078 58.000 -0.048 0.000 1.248 116 F CB -0.372 38.525 39.000 -0.172 0.000 0.999 116 F HN 0.026 nan 8.300 nan 0.000 0.475 117 L N 0.159 121.299 121.223 -0.137 0.000 2.017 117 L HA -0.229 4.112 4.340 0.002 0.000 0.208 117 L C 2.512 179.223 176.870 -0.264 0.000 1.073 117 L CA 1.735 56.308 54.840 -0.444 0.000 0.745 117 L CB -0.746 41.080 42.059 -0.389 0.000 0.894 117 L HN 0.099 nan 8.230 nan 0.000 0.432 118 K N 0.526 120.992 120.400 0.110 0.000 2.044 118 K HA -0.231 4.090 4.320 0.002 0.000 0.210 118 K C 1.938 178.488 176.600 -0.084 0.000 1.049 118 K CA 1.682 57.993 56.287 0.040 0.000 0.927 118 K CB -0.050 32.417 32.500 -0.054 0.000 0.713 118 K HN 0.287 nan 8.250 nan 0.000 0.443 119 E N -0.211 119.897 120.200 -0.153 0.000 2.051 119 E HA -0.206 4.145 4.350 0.002 0.000 0.192 119 E C 1.968 178.418 176.600 -0.249 0.000 0.991 119 E CA 1.249 57.542 56.400 -0.179 0.000 0.799 119 E CB -0.198 29.395 29.700 -0.178 0.000 0.748 119 E HN 0.166 nan 8.360 nan 0.000 0.449 120 L N 0.990 121.929 121.223 -0.473 0.000 2.079 120 L HA -0.190 4.151 4.340 0.002 0.000 0.210 120 L C 1.906 178.645 176.870 -0.219 0.000 1.081 120 L CA 1.829 56.387 54.840 -0.471 0.000 0.752 120 L CB -0.310 41.281 42.059 -0.779 0.000 0.896 120 L HN 0.198 nan 8.230 nan 0.000 0.433 121 H N -2.079 116.949 119.070 -0.070 0.000 2.548 121 H HA 0.242 4.799 4.556 0.002 0.000 0.265 121 H C 2.183 177.502 175.328 -0.015 0.000 0.969 121 H CA 0.775 56.819 56.048 -0.008 0.000 1.155 121 H CB 0.027 29.834 29.762 0.073 0.000 1.394 121 H HN 0.331 nan 8.280 nan 0.000 0.570 122 S N 0.314 116.042 115.700 0.047 0.000 2.496 122 S HA 0.103 4.574 4.470 0.002 0.000 0.224 122 S C 1.068 175.668 174.600 -0.000 0.000 0.996 122 S CA -0.140 58.067 58.200 0.012 0.000 0.927 122 S CB 0.177 63.363 63.200 -0.023 0.000 0.774 122 S HN 0.216 nan 8.310 nan 0.000 0.524 123 I N 3.690 124.259 120.570 -0.002 0.000 2.668 123 I HA -0.050 4.121 4.170 0.002 0.000 0.285 123 I C 0.585 176.701 176.117 -0.001 0.000 1.168 123 I CA 0.057 61.362 61.300 0.008 0.000 1.424 123 I CB 0.257 38.287 38.000 0.049 0.000 1.377 123 I HN 0.323 nan 8.210 nan 0.000 0.560 124 E N 6.317 126.518 120.200 0.001 0.000 2.217 124 E HA 0.109 4.460 4.350 0.002 0.000 0.279 124 E C 0.298 176.863 176.600 -0.059 0.000 1.068 124 E CA -0.500 55.887 56.400 -0.022 0.000 0.882 124 E CB 1.088 30.784 29.700 -0.006 0.000 1.039 124 E HN 0.465 nan 8.360 nan 0.000 0.418 125 I N 2.269 122.723 120.570 -0.193 0.000 2.193 125 I HA -0.151 4.020 4.170 0.002 0.000 0.240 125 I C 0.391 176.280 176.117 -0.380 0.000 1.084 125 I CA 1.262 62.247 61.300 -0.524 0.000 1.365 125 I CB -0.458 37.195 38.000 -0.579 0.000 1.064 125 I HN 0.844 nan 8.210 nan 0.000 0.410 126 D N -1.037 119.274 120.400 -0.148 0.000 4.161 126 D HA -0.200 4.441 4.640 0.002 0.000 0.246 126 D C 0.476 176.795 176.300 0.031 0.000 1.064 126 D CA 0.164 54.150 54.000 -0.023 0.000 1.187 126 D CB -1.110 39.718 40.800 0.047 0.000 0.871 126 D HN 0.316 nan 8.370 nan 0.000 0.413 127 C N 2.617 121.937 119.300 0.034 0.000 2.539 127 C HA 0.063 4.524 4.460 0.002 0.000 0.271 127 C C 2.597 177.641 174.990 0.089 0.000 1.412 127 C CA 0.552 59.626 59.018 0.093 0.000 1.729 127 C CB -1.878 25.900 27.740 0.064 0.000 1.739 127 C HN 0.738 nan 8.230 nan 0.000 0.570 128 S N 0.224 115.969 115.700 0.074 0.000 2.402 128 S HA -0.061 4.410 4.470 0.002 0.000 0.229 128 S C 0.672 175.315 174.600 0.072 0.000 1.021 128 S CA 0.788 59.024 58.200 0.061 0.000 0.974 128 S CB -0.564 62.666 63.200 0.051 0.000 0.800 128 S HN 0.337 nan 8.310 nan 0.000 0.484 129 V N 3.176 123.157 119.914 0.112 0.000 2.446 129 V HA 0.161 4.282 4.120 0.002 0.000 0.276 129 V C 1.636 177.772 176.094 0.070 0.000 1.030 129 V CA 0.389 62.752 62.300 0.104 0.000 1.033 129 V CB 0.626 32.551 31.823 0.169 0.000 0.993 129 V HN 0.567 nan 8.190 nan 0.000 0.477 130 S N 4.827 120.534 115.700 0.013 0.000 2.387 130 S HA -0.185 4.286 4.470 0.002 0.000 0.230 130 S C 1.876 176.437 174.600 -0.065 0.000 1.035 130 S CA 1.793 59.986 58.200 -0.012 0.000 1.014 130 S CB -0.310 62.876 63.200 -0.023 0.000 0.836 130 S HN 0.725 nan 8.310 nan 0.000 0.466 131 L N -0.581 120.540 121.223 -0.170 0.000 2.064 131 L HA -0.201 4.140 4.340 0.002 0.000 0.216 131 L C 1.767 178.416 176.870 -0.367 0.000 1.077 131 L CA 2.114 56.742 54.840 -0.354 0.000 0.766 131 L CB -0.356 41.305 42.059 -0.664 0.000 0.890 131 L HN 0.473 nan 8.230 nan 0.000 0.435 132 F N -2.234 117.708 119.950 -0.013 0.000 2.505 132 F HA -0.038 4.490 4.527 0.002 0.000 0.289 132 F C 2.778 178.573 175.800 -0.009 0.000 1.101 132 F CA 0.695 58.697 58.000 0.003 0.000 1.446 132 F CB -0.338 38.632 39.000 -0.051 0.000 1.123 132 F HN -0.007 nan 8.300 nan 0.000 0.564 133 S N 0.471 116.256 115.700 0.142 0.000 2.370 133 S HA -0.209 4.262 4.470 0.002 0.000 0.226 133 S C 1.686 176.305 174.600 0.032 0.000 1.033 133 S CA 2.142 60.387 58.200 0.075 0.000 1.011 133 S CB -0.408 62.822 63.200 0.049 0.000 0.852 133 S HN 0.278 nan 8.310 nan 0.000 0.457 134 D N 1.159 121.559 120.400 0.000 0.000 2.269 134 D HA 0.104 4.745 4.640 0.002 0.000 0.208 134 D C 1.825 178.087 176.300 -0.062 0.000 0.963 134 D CA 1.061 55.041 54.000 -0.034 0.000 0.864 134 D CB -0.446 40.322 40.800 -0.053 0.000 0.936 134 D HN 0.520 nan 8.370 nan 0.000 0.505 135 A N 0.413 123.199 122.820 -0.058 0.000 2.251 135 A HA 0.046 4.368 4.320 0.002 0.000 0.209 135 A C 0.962 178.514 177.584 -0.052 0.000 1.187 135 A CA -0.223 51.732 52.037 -0.137 0.000 0.823 135 A CB -0.130 18.761 19.000 -0.181 0.000 0.846 135 A HN 0.104 nan 8.150 nan 0.000 0.486 136 L N 2.263 123.491 121.223 0.010 0.000 2.623 136 L HA 0.130 4.471 4.340 0.002 0.000 0.281 136 L C -0.190 176.687 176.870 0.013 0.000 1.150 136 L CA 0.630 55.490 54.840 0.033 0.000 0.965 136 L CB -0.353 41.733 42.059 0.045 0.000 1.303 136 L HN 0.067 nan 8.230 nan 0.000 0.467 137 V N 6.044 125.966 119.914 0.012 0.000 2.555 137 V HA 0.136 4.257 4.120 0.002 0.000 0.286 137 V C 0.747 176.874 176.094 0.054 0.000 1.044 137 V CA -0.471 61.831 62.300 0.003 0.000 1.026 137 V CB 1.243 33.048 31.823 -0.030 0.000 0.981 137 V HN 0.690 nan 8.190 nan 0.000 0.480 138 N N 4.278 123.001 118.700 0.038 0.000 2.501 138 N HA 0.191 4.932 4.740 0.002 0.000 0.245 138 N C 0.050 175.609 175.510 0.080 0.000 0.974 138 N CA -0.400 52.692 53.050 0.070 0.000 0.941 138 N CB 0.946 39.461 38.487 0.046 0.000 1.122 138 N HN 0.580 nan 8.380 nan 0.000 0.507 139 K N 3.115 123.613 120.400 0.165 0.000 3.233 139 K HA 0.002 4.323 4.320 0.002 0.000 0.283 139 K C 0.656 177.483 176.600 0.377 0.000 1.209 139 K CA 0.319 56.709 56.287 0.170 0.000 1.197 139 K CB -0.051 32.599 32.500 0.251 0.000 1.431 139 K HN 0.575 nan 8.250 nan 0.000 0.326 140 K N -2.925 117.624 120.400 0.248 0.000 2.604 140 K HA 0.110 4.431 4.320 0.002 0.000 0.201 140 K C 0.297 177.005 176.600 0.180 0.000 1.733 140 K CA -0.097 56.365 56.287 0.291 0.000 1.115 140 K CB 0.225 32.815 32.500 0.150 0.000 1.532 140 K HN -0.063 nan 8.250 nan 0.000 0.595 141 D N 2.012 122.471 120.400 0.098 0.000 2.240 141 D HA -0.044 4.597 4.640 0.002 0.000 0.206 141 D C 1.525 177.851 176.300 0.043 0.000 0.963 141 D CA 1.201 55.235 54.000 0.057 0.000 0.863 141 D CB 0.309 41.127 40.800 0.029 0.000 0.973 141 D HN 0.429 nan 8.370 nan 0.000 0.501 142 K N 0.328 120.723 120.400 -0.008 0.000 2.057 142 K HA -0.130 4.191 4.320 0.002 0.000 0.207 142 K C 1.686 178.307 176.600 0.035 0.000 1.049 142 K CA 1.157 57.407 56.287 -0.061 0.000 0.931 142 K CB -0.667 31.708 32.500 -0.209 0.000 0.714 142 K HN 0.152 nan 8.250 nan 0.000 0.440 143 F N 1.546 121.595 119.950 0.164 0.000 2.084 143 F HA -0.053 4.475 4.527 0.001 0.000 0.296 143 F C 2.206 178.032 175.800 0.044 0.000 1.111 143 F CA 0.707 58.869 58.000 0.269 0.000 1.224 143 F CB -0.164 39.070 39.000 0.390 0.000 0.991 143 F HN -0.115 nan 8.300 nan 0.000 0.471 144 L N -0.197 121.143 121.223 0.195 0.000 2.191 144 L HA -0.248 4.093 4.340 0.002 0.000 0.212 144 L C 2.373 179.208 176.870 -0.059 0.000 1.103 144 L CA 1.249 56.079 54.840 -0.016 0.000 0.769 144 L CB -0.608 41.461 42.059 0.018 0.000 0.908 144 L HN 0.299 nan 8.230 nan 0.000 0.438 145 Q N -0.205 119.598 119.800 0.006 0.000 2.269 145 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 145 Q C 1.497 177.492 176.000 -0.007 0.000 0.946 145 Q CA 1.012 56.812 55.803 -0.006 0.000 0.877 145 Q CB 0.295 29.041 28.738 0.014 0.000 0.963 145 Q HN 0.409 nan 8.270 nan 0.000 0.472 146 D N 0.440 120.865 120.400 0.042 0.000 2.084 146 D HA -0.162 4.479 4.640 0.002 0.000 0.196 146 D C 1.635 177.881 176.300 -0.090 0.000 0.985 146 D CA 0.913 54.956 54.000 0.073 0.000 0.826 146 D CB -0.067 40.942 40.800 0.347 0.000 0.978 146 D HN 0.048 nan 8.370 nan 0.000 0.456 147 K N 1.111 121.276 120.400 -0.392 0.000 2.020 147 K HA -0.179 4.142 4.320 0.002 0.000 0.212 147 K C 1.873 178.302 176.600 -0.285 0.000 1.050 147 K CA 1.293 57.187 56.287 -0.656 0.000 0.929 147 K CB -0.121 31.723 32.500 -1.093 0.000 0.714 147 K HN 0.055 nan 8.250 nan 0.000 0.443 148 K N 0.343 120.624 120.400 -0.199 0.000 2.097 148 K HA -0.162 4.159 4.320 0.002 0.000 0.206 148 K C 2.148 178.699 176.600 -0.082 0.000 1.049 148 K CA 1.042 57.261 56.287 -0.115 0.000 0.933 148 K CB -0.128 32.325 32.500 -0.078 0.000 0.717 148 K HN 0.062 nan 8.250 nan 0.000 0.442 149 L N 0.875 122.054 121.223 -0.073 0.000 2.049 149 L HA -0.056 4.285 4.340 0.002 0.000 0.203 149 L C 1.852 178.679 176.870 -0.071 0.000 1.074 149 L CA 1.387 56.196 54.840 -0.053 0.000 0.749 149 L CB -0.230 41.809 42.059 -0.033 0.000 0.907 149 L HN 0.067 nan 8.230 nan 0.000 0.439 150 L N -0.924 120.250 121.223 -0.082 0.000 2.109 150 L HA -0.175 4.166 4.340 0.002 0.000 0.207 150 L C 2.505 179.329 176.870 -0.076 0.000 1.086 150 L CA 1.196 55.984 54.840 -0.087 0.000 0.760 150 L CB -0.453 41.562 42.059 -0.075 0.000 0.910 150 L HN 0.309 nan 8.230 nan 0.000 0.437 151 I N -0.062 120.459 120.570 -0.082 0.000 2.194 151 I HA -0.352 3.819 4.170 0.002 0.000 0.246 151 I C 2.590 178.673 176.117 -0.056 0.000 1.093 151 I CA 1.932 63.191 61.300 -0.069 0.000 1.355 151 I CB 0.122 38.073 38.000 -0.083 0.000 1.046 151 I HN 0.404 nan 8.210 nan 0.000 0.413 152 S N 0.045 115.712 115.700 -0.056 0.000 2.496 152 S HA 0.024 4.495 4.470 0.002 0.000 0.224 152 S C 1.860 176.434 174.600 -0.043 0.000 0.996 152 S CA 0.297 58.471 58.200 -0.043 0.000 0.927 152 S CB -0.446 62.731 63.200 -0.037 0.000 0.774 152 S HN 0.505 nan 8.310 nan 0.000 0.524 153 I N 1.041 121.577 120.570 -0.056 0.000 2.333 153 I HA -0.026 4.145 4.170 0.002 0.000 0.246 153 I C 2.202 178.286 176.117 -0.054 0.000 1.106 153 I CA 0.993 62.255 61.300 -0.063 0.000 1.411 153 I CB -0.211 37.732 38.000 -0.095 0.000 1.082 153 I HN 0.273 nan 8.210 nan 0.000 0.420 154 L N 0.226 121.418 121.223 -0.053 0.000 2.275 154 L HA -0.156 4.185 4.340 0.002 0.000 0.215 154 L C 2.264 179.116 176.870 -0.031 0.000 1.119 154 L CA 1.152 55.967 54.840 -0.042 0.000 0.790 154 L CB -0.324 41.711 42.059 -0.039 0.000 0.919 154 L HN 0.264 nan 8.230 nan 0.000 0.443 155 E N -0.131 120.050 120.200 -0.031 0.000 2.060 155 E HA -0.141 4.210 4.350 0.002 0.000 0.189 155 E C 2.106 178.693 176.600 -0.021 0.000 0.974 155 E CA 0.597 56.982 56.400 -0.024 0.000 0.808 155 E CB 0.159 29.844 29.700 -0.026 0.000 0.768 155 E HN 0.332 nan 8.360 nan 0.000 0.453 156 K N 0.837 121.223 120.400 -0.023 0.000 2.032 156 K HA -0.149 4.172 4.320 0.002 0.000 0.209 156 K C 0.921 177.512 176.600 -0.016 0.000 1.048 156 K CA 1.103 57.380 56.287 -0.018 0.000 0.927 156 K CB 0.021 32.510 32.500 -0.018 0.000 0.712 156 K HN -0.106 nan 8.250 nan 0.000 0.441 157 E N 1.662 121.849 120.200 -0.021 0.000 2.354 157 E HA -0.006 4.346 4.350 0.002 0.000 0.260 157 E C -1.196 175.394 176.600 -0.017 0.000 1.405 157 E CA -0.117 56.272 56.400 -0.018 0.000 1.728 157 E CB -0.411 29.276 29.700 -0.023 0.000 1.471 157 E HN 0.142 nan 8.360 nan 0.000 0.441 158 Q N -0.249 119.542 119.800 -0.015 0.000 3.339 158 Q HA -0.168 4.173 4.340 0.002 0.000 0.293 158 Q C -0.373 175.619 176.000 -0.013 0.000 1.307 158 Q CA 0.890 56.685 55.803 -0.013 0.000 0.927 158 Q CB -0.753 27.979 28.738 -0.010 0.000 0.947 158 Q HN 0.413 nan 8.270 nan 0.000 0.432 166 E N 0.345 120.568 120.200 0.038 0.000 2.106 166 E HA -0.202 4.149 4.350 0.002 0.000 0.192 166 E C 1.699 178.351 176.600 0.085 0.000 0.984 166 E CA 1.479 57.906 56.400 0.045 0.000 0.806 166 E CB -0.171 29.551 29.700 0.037 0.000 0.750 166 E HN 0.570 nan 8.360 nan 0.000 0.458 167 H N 0.842 119.900 119.070 -0.019 0.000 2.421 167 H HA -0.089 4.468 4.556 0.002 0.000 0.298 167 H C 2.066 177.368 175.328 -0.043 0.000 1.087 167 H CA 0.984 57.015 56.048 -0.027 0.000 1.330 167 H CB 0.122 29.869 29.762 -0.026 0.000 1.388 167 H HN 0.127 nan 8.280 nan 0.000 0.526 168 I N 0.627 121.152 120.570 -0.075 0.000 2.394 168 I HA -0.212 3.959 4.170 0.002 0.000 0.251 168 I C 2.573 178.679 176.117 -0.017 0.000 1.136 168 I CA 1.207 62.447 61.300 -0.101 0.000 1.425 168 I CB -0.360 37.629 38.000 -0.018 0.000 1.079 168 I HN 0.401 nan 8.210 nan 0.000 0.425 169 E N 1.274 121.472 120.200 -0.003 0.000 2.051 169 E HA -0.221 4.130 4.350 0.002 0.000 0.192 169 E C 1.994 178.591 176.600 -0.005 0.000 0.991 169 E CA 2.081 58.486 56.400 0.009 0.000 0.799 169 E CB 0.026 29.732 29.700 0.009 0.000 0.748 169 E HN 0.379 nan 8.360 nan 0.000 0.449 170 T N 1.636 116.183 114.554 -0.013 0.000 2.915 170 T HA -0.093 4.258 4.350 0.002 0.000 0.269 170 T C 1.789 176.424 174.700 -0.107 0.000 1.071 170 T CA 0.779 62.869 62.100 -0.017 0.000 1.132 170 T CB -0.008 68.886 68.868 0.044 0.000 0.878 170 T HN 0.160 nan 8.240 nan 0.000 0.479 171 I N 0.429 120.850 120.570 -0.248 0.000 2.086 171 I HA -0.103 4.068 4.170 0.002 0.000 0.233 171 I C 2.131 177.947 176.117 -0.503 0.000 1.060 171 I CA 1.727 62.672 61.300 -0.591 0.000 1.326 171 I CB -1.283 36.189 38.000 -0.880 0.000 1.067 171 I HN 0.239 nan 8.210 nan 0.000 0.398 172 Y N 1.519 121.622 120.300 -0.328 0.000 2.403 172 Y HA -0.232 4.319 4.550 0.001 0.000 0.291 172 Y C 2.489 178.310 175.900 -0.132 0.000 1.143 172 Y CA 1.378 59.337 58.100 -0.234 0.000 1.257 172 Y CB -0.529 37.838 38.460 -0.155 0.000 0.984 172 Y HN 0.458 nan 8.280 nan 0.000 0.550 173 E N -0.238 119.976 120.200 0.024 0.000 2.208 173 E HA -0.157 4.194 4.350 0.002 0.000 0.193 173 E C 1.266 177.877 176.600 0.018 0.000 0.988 173 E CA 1.665 58.079 56.400 0.022 0.000 0.828 173 E CB -0.685 29.024 29.700 0.015 0.000 0.763 173 E HN 0.485 nan 8.360 nan 0.000 0.478 174 N N 0.305 118.998 118.700 -0.012 0.000 2.354 174 N HA 0.017 4.758 4.740 0.002 0.000 0.179 174 N C 1.697 177.244 175.510 0.062 0.000 1.021 174 N CA 1.048 54.117 53.050 0.032 0.000 0.887 174 N CB -0.065 38.450 38.487 0.046 0.000 0.974 174 N HN 0.226 nan 8.380 nan 0.000 0.437 175 I N 1.217 121.785 120.570 -0.003 0.000 2.233 175 I HA -0.215 3.956 4.170 0.002 0.000 0.243 175 I C 2.037 178.335 176.117 0.302 0.000 1.093 175 I CA 0.877 62.197 61.300 0.032 0.000 1.380 175 I CB -0.395 37.442 38.000 -0.273 0.000 1.067 175 I HN 0.090 nan 8.210 nan 0.000 0.413 176 L N 0.415 121.762 121.223 0.208 0.000 2.137 176 L HA -0.250 4.091 4.340 0.002 0.000 0.213 176 L C 1.359 178.262 176.870 0.055 0.000 1.085 176 L CA 1.658 56.556 54.840 0.096 0.000 0.760 176 L CB -0.742 41.314 42.059 -0.005 0.000 0.893 176 L HN 0.385 nan 8.230 nan 0.000 0.434 177 N N -0.205 118.584 118.700 0.149 0.000 2.671 177 N HA 0.113 4.854 4.740 0.002 0.000 0.303 177 N C -0.379 175.263 175.510 0.220 0.000 1.351 177 N CA -0.165 52.968 53.050 0.140 0.000 0.991 177 N CB 0.163 38.696 38.487 0.077 0.000 1.307 177 N HN 0.206 nan 8.380 nan 0.000 0.512 178 N N 0.218 119.145 118.700 0.378 0.000 2.446 178 N HA 0.365 5.106 4.740 0.002 0.000 0.265 178 N C -0.404 175.271 175.510 0.275 0.000 0.975 178 N CA -0.488 52.729 53.050 0.278 0.000 0.928 178 N CB 1.218 39.823 38.487 0.197 0.000 1.160 178 N HN 0.198 nan 8.380 nan 0.000 0.495 179 A N 1.876 124.818 122.820 0.203 0.000 2.521 179 A HA 0.131 4.452 4.320 0.002 0.000 0.237 179 A C 1.700 179.364 177.584 0.133 0.000 1.087 179 A CA 0.479 52.623 52.037 0.178 0.000 0.777 179 A CB -0.100 18.991 19.000 0.152 0.000 1.035 179 A HN 1.454 nan 8.150 nan 0.000 0.510 180 V N -2.443 117.551 119.914 0.132 0.000 1.573 180 V HA -0.349 3.772 4.120 0.002 0.000 0.031 180 V C 1.240 177.390 176.094 0.093 0.000 0.883 180 V CA 2.520 64.885 62.300 0.108 0.000 1.770 180 V CB -2.381 29.487 31.823 0.075 0.000 1.731 180 V HN 0.846 nan 8.190 nan 0.000 0.784 181 L N -0.158 121.067 121.223 0.004 0.000 1.973 181 L HA 0.217 4.558 4.340 0.002 0.000 0.208 181 L C 2.114 178.931 176.870 -0.088 0.000 1.073 181 L CA 2.886 57.609 54.840 -0.196 0.000 0.746 181 L CB -0.789 40.927 42.059 -0.572 0.000 0.891 181 L HN 0.560 nan 8.230 nan 0.000 0.433 182 F N -0.686 119.405 119.950 0.235 0.000 2.693 182 F HA 0.181 4.709 4.527 0.002 0.000 0.303 182 F C 0.959 176.741 175.800 -0.031 0.000 1.143 182 F CA -0.095 58.004 58.000 0.165 0.000 1.389 182 F CB -0.578 38.486 39.000 0.106 0.000 1.060 182 F HN -0.055 nan 8.300 nan 0.000 0.535 183 K N 1.833 122.344 120.400 0.186 0.000 2.530 183 K HA 0.338 4.659 4.320 0.002 0.000 0.230 183 K C -1.574 175.103 176.600 0.128 0.000 1.002 183 K CA -0.464 55.864 56.287 0.068 0.000 1.014 183 K CB 0.456 33.026 32.500 0.117 0.000 1.286 183 K HN 0.246 nan 8.250 nan 0.000 0.480 184 Y N -2.048 118.281 120.300 0.049 0.000 2.656 184 Y HA 0.372 4.924 4.550 0.003 0.000 0.334 184 Y C -1.169 174.742 175.900 0.018 0.000 1.179 184 Y CA -1.198 56.917 58.100 0.024 0.000 1.050 184 Y CB 1.109 39.575 38.460 0.011 0.000 1.308 184 Y HN 0.035 nan 8.280 nan 0.000 0.456 185 T N 4.125 118.802 114.554 0.206 0.000 2.781 185 T HA 0.425 4.776 4.350 0.002 0.000 0.305 185 T C -2.671 172.148 174.700 0.199 0.000 1.001 185 T CA -1.228 60.948 62.100 0.126 0.000 0.950 185 T CB 0.567 69.472 68.868 0.062 0.000 0.955 185 T HN 0.353 nan 8.240 nan 0.000 0.471 186 P HA 0.222 nan 4.420 nan 0.000 0.266 186 P C -0.232 177.116 177.300 0.081 0.000 1.193 186 P CA -0.389 62.833 63.100 0.205 0.000 0.770 186 P CB 0.277 32.083 31.700 0.177 0.000 0.836 187 C N 1.273 120.600 119.300 0.044 0.000 3.336 187 C HA 0.621 5.082 4.460 0.002 0.000 0.339 187 C C -0.744 174.288 174.990 0.069 0.000 1.468 187 C CA -1.195 57.842 59.018 0.032 0.000 1.287 187 C CB 0.188 27.947 27.740 0.032 0.000 1.682 187 C HN 0.490 nan 8.230 nan 0.000 0.451 188 L N 2.917 124.203 121.223 0.105 0.000 2.418 188 L HA 0.576 4.917 4.340 0.002 0.000 0.274 188 L C 0.265 177.302 176.870 0.278 0.000 1.135 188 L CA 0.521 55.473 54.840 0.187 0.000 0.870 188 L CB 0.613 42.754 42.059 0.137 0.000 1.154 188 L HN 1.085 nan 8.230 nan 0.000 0.462 189 V N 2.928 123.002 119.914 0.267 0.000 2.604 189 V HA 0.382 4.503 4.120 0.002 0.000 0.305 189 V C 1.138 177.395 176.094 0.270 0.000 1.043 189 V CA -0.636 61.815 62.300 0.253 0.000 0.888 189 V CB 1.326 33.214 31.823 0.108 0.000 0.995 189 V HN 0.888 nan 8.190 nan 0.000 0.429 190 H N 4.137 123.274 119.070 0.112 0.000 2.293 190 H HA -0.126 4.431 4.556 0.002 0.000 0.300 190 H C 1.647 177.006 175.328 0.053 0.000 1.082 190 H CA 2.798 58.858 56.048 0.019 0.000 1.308 190 H CB 0.291 29.977 29.762 -0.126 0.000 1.375 190 H HN 1.078 nan 8.280 nan 0.000 0.495 191 N N -0.467 118.373 118.700 0.233 0.000 2.955 191 N HA -0.181 4.560 4.740 0.002 0.000 0.199 191 N C -0.811 174.804 175.510 0.175 0.000 0.939 191 N CA 1.288 54.421 53.050 0.138 0.000 1.028 191 N CB -1.162 37.366 38.487 0.068 0.000 1.000 191 N HN 0.482 nan 8.380 nan 0.000 0.577 192 D N -0.442 120.181 120.400 0.372 0.000 2.997 192 D HA 0.159 4.800 4.640 0.002 0.000 0.362 192 D C -1.112 175.215 176.300 0.044 0.000 1.298 192 D CA -0.443 53.687 54.000 0.216 0.000 0.756 192 D CB -0.778 40.132 40.800 0.183 0.000 1.216 192 D HN 0.181 nan 8.370 nan 0.000 0.496 193 F N 1.837 121.637 119.950 -0.250 0.000 2.651 193 F HA 0.320 4.848 4.527 0.002 0.000 0.347 193 F C 0.128 175.718 175.800 -0.350 0.000 1.284 193 F CA -0.090 57.601 58.000 -0.515 0.000 1.175 193 F CB -0.138 38.621 39.000 -0.402 0.000 1.542 193 F HN -0.069 nan 8.300 nan 0.000 0.661 194 S N 2.648 118.008 115.700 -0.567 0.000 2.677 194 S HA 0.734 5.205 4.470 0.002 0.000 0.304 194 S C 0.972 175.247 174.600 -0.541 0.000 1.108 194 S CA -0.186 57.719 58.200 -0.493 0.000 0.944 194 S CB 1.580 64.605 63.200 -0.291 0.000 1.127 194 S HN 0.559 nan 8.310 nan 0.000 0.511 195 A N 1.873 124.411 122.820 -0.469 0.000 2.015 195 A HA -0.056 4.265 4.320 0.002 0.000 0.219 195 A C 1.605 179.099 177.584 -0.150 0.000 1.163 195 A CA 1.818 53.672 52.037 -0.304 0.000 0.646 195 A CB -1.361 17.380 19.000 -0.432 0.000 0.806 195 A HN 0.977 nan 8.150 nan 0.000 0.448 196 N N -1.323 117.272 118.700 -0.175 0.000 2.512 196 N HA -0.081 4.660 4.740 0.002 0.000 0.183 196 N C 0.423 175.870 175.510 -0.105 0.000 1.073 196 N CA 0.969 53.960 53.050 -0.099 0.000 0.911 196 N CB -0.130 38.307 38.487 -0.083 0.000 0.964 196 N HN 0.220 nan 8.380 nan 0.000 0.447 197 N N -0.192 118.396 118.700 -0.186 0.000 2.273 197 N HA 0.242 4.983 4.740 0.002 0.000 0.231 197 N C -0.924 174.413 175.510 -0.289 0.000 1.134 197 N CA 0.154 53.101 53.050 -0.172 0.000 0.856 197 N CB 0.475 38.879 38.487 -0.139 0.000 1.068 197 N HN 0.362 nan 8.380 nan 0.000 0.510 198 M N 0.253 119.644 119.600 -0.348 0.000 2.591 198 M HA 0.504 4.985 4.480 0.002 0.000 0.306 198 M C -0.968 174.995 176.300 -0.561 0.000 1.190 198 M CA -0.699 54.268 55.300 -0.556 0.000 0.889 198 M CB 2.722 34.835 32.600 -0.811 0.000 1.728 198 M HN -0.293 nan 8.290 nan 0.000 0.458 199 I N 2.133 122.331 120.570 -0.619 0.000 2.406 199 I HA 0.491 4.662 4.170 0.002 0.000 0.290 199 I C -1.155 174.677 176.117 -0.474 0.000 0.999 199 I CA -0.388 60.682 61.300 -0.384 0.000 1.124 199 I CB 1.159 39.081 38.000 -0.130 0.000 1.289 199 I HN 0.579 nan 8.210 nan 0.000 0.441 200 F N 5.208 125.172 119.950 0.024 0.000 2.492 200 F HA 0.640 5.168 4.527 0.002 0.000 0.327 200 F C 0.465 176.259 175.800 -0.010 0.000 1.079 200 F CA -0.739 57.285 58.000 0.040 0.000 0.967 200 F CB 1.710 40.718 39.000 0.014 0.000 1.169 200 F HN 0.206 nan 8.300 nan 0.000 0.472 201 R N 1.261 121.877 120.500 0.192 0.000 2.533 201 R HA 0.303 4.644 4.340 0.002 0.000 0.288 201 R C -0.957 175.389 176.300 0.078 0.000 1.039 201 R CA -1.108 55.005 56.100 0.022 0.000 0.909 201 R CB 1.532 31.704 30.300 -0.212 0.000 1.195 201 R HN 0.713 nan 8.270 nan 0.000 0.438 202 N N 2.431 121.151 118.700 0.032 0.000 2.740 202 N HA -0.208 4.533 4.740 0.002 0.000 0.248 202 N C -0.771 174.766 175.510 0.044 0.000 1.062 202 N CA 0.942 54.010 53.050 0.030 0.000 0.704 202 N CB -1.016 37.493 38.487 0.036 0.000 0.968 202 N HN 0.845 nan 8.380 nan 0.000 0.547 203 N N -1.791 116.930 118.700 0.034 0.000 2.714 203 N HA -0.253 4.488 4.740 0.002 0.000 0.250 203 N C -0.886 174.674 175.510 0.084 0.000 1.117 203 N CA 1.109 54.151 53.050 -0.013 0.000 0.719 203 N CB -0.388 38.055 38.487 -0.074 0.000 1.081 203 N HN 0.467 nan 8.380 nan 0.000 0.557 204 R N 0.171 120.799 120.500 0.215 0.000 2.744 204 R HA 0.386 4.727 4.340 0.002 0.000 0.279 204 R C 0.016 176.573 176.300 0.428 0.000 0.977 204 R CA -1.027 55.254 56.100 0.300 0.000 0.906 204 R CB 1.211 31.663 30.300 0.253 0.000 1.197 204 R HN 0.062 nan 8.270 nan 0.000 0.463 205 L N 1.974 123.427 121.223 0.382 0.000 2.525 205 L HA 0.017 4.358 4.340 0.002 0.000 0.278 205 L C 0.537 177.572 176.870 0.274 0.000 1.218 205 L CA 0.904 55.822 54.840 0.129 0.000 0.878 205 L CB -0.014 41.922 42.059 -0.205 0.000 1.127 205 L HN 0.703 nan 8.230 nan 0.000 0.492 206 F N 2.640 122.563 119.950 -0.045 0.000 2.699 206 F HA 0.553 5.081 4.527 0.002 0.000 0.295 206 F C 0.763 176.568 175.800 0.009 0.000 1.052 206 F CA 0.430 58.456 58.000 0.043 0.000 1.239 206 F CB 0.643 39.636 39.000 -0.012 0.000 1.018 206 F HN 0.486 nan 8.300 nan 0.000 0.627 207 G N 0.526 109.267 108.800 -0.098 0.000 2.698 207 G HA2 0.536 4.497 3.960 0.002 0.000 0.293 207 G HA3 0.536 4.497 3.960 0.002 0.000 0.293 207 G C -2.313 172.432 174.900 -0.258 0.000 1.437 207 G CA -0.548 44.456 45.100 -0.159 0.000 0.852 207 G HN -0.049 nan 8.290 nan 0.000 0.499 208 V N 1.791 121.604 119.914 -0.169 0.000 2.487 208 V HA 0.637 4.758 4.120 0.002 0.000 0.298 208 V C 0.300 176.524 176.094 0.217 0.000 1.028 208 V CA -0.613 61.581 62.300 -0.177 0.000 0.860 208 V CB 1.043 32.573 31.823 -0.490 0.000 0.991 208 V HN 0.854 nan 8.190 nan 0.000 0.427 209 I N -0.190 120.472 120.570 0.153 0.000 3.237 209 I HA 0.730 4.901 4.170 0.002 0.000 0.308 209 I C -0.313 176.053 176.117 0.415 0.000 1.093 209 I CA -0.839 60.641 61.300 0.299 0.000 1.001 209 I CB 1.764 39.825 38.000 0.101 0.000 1.245 209 I HN 0.509 nan 8.210 nan 0.000 0.485 210 D N 1.547 122.224 120.400 0.462 0.000 3.357 210 D HA -0.186 4.455 4.640 0.002 0.000 0.238 210 D C -0.501 175.907 176.300 0.179 0.000 1.126 210 D CA 0.897 55.117 54.000 0.367 0.000 0.984 210 D CB -0.624 40.305 40.800 0.216 0.000 0.925 210 D HN 0.580 nan 8.370 nan 0.000 0.414 211 F N -0.438 119.537 119.950 0.042 0.000 2.730 211 F HA 0.242 4.770 4.527 0.002 0.000 0.295 211 F C 2.260 178.042 175.800 -0.030 0.000 1.143 211 F CA -0.164 57.707 58.000 -0.214 0.000 1.367 211 F CB 0.668 39.574 39.000 -0.158 0.000 0.970 211 F HN 0.319 nan 8.300 nan 0.000 0.514 212 G N -0.144 108.757 108.800 0.168 0.000 2.450 212 G HA2 -0.300 3.661 3.960 0.002 0.000 0.220 212 G HA3 -0.300 3.661 3.960 0.002 0.000 0.220 212 G C 1.069 176.049 174.900 0.133 0.000 1.130 212 G CA 0.971 46.171 45.100 0.168 0.000 0.760 212 G HN 0.279 nan 8.290 nan 0.000 0.557 213 D N -0.581 119.862 120.400 0.072 0.000 2.427 213 D HA 0.165 4.806 4.640 0.002 0.000 0.224 213 D C 0.741 177.029 176.300 -0.021 0.000 1.157 213 D CA -1.087 52.917 54.000 0.007 0.000 0.828 213 D CB -0.369 40.444 40.800 0.022 0.000 0.974 213 D HN 0.223 nan 8.370 nan 0.000 0.498 214 F N 0.984 120.906 119.950 -0.048 0.000 2.535 214 F HA 0.331 4.859 4.527 0.002 0.000 0.332 214 F C 0.212 176.021 175.800 0.016 0.000 1.208 214 F CA -0.656 57.339 58.000 -0.010 0.000 1.330 214 F CB 0.278 39.308 39.000 0.050 0.000 1.167 214 F HN 0.023 nan 8.300 nan 0.000 0.597 215 N N -1.308 117.354 118.700 -0.062 0.000 3.227 215 N HA 0.466 5.207 4.740 0.002 0.000 0.241 215 N C -2.395 173.188 175.510 0.120 0.000 1.480 215 N CA -1.069 51.874 53.050 -0.178 0.000 0.886 215 N CB 1.439 39.817 38.487 -0.183 0.000 1.406 215 N HN 0.483 nan 8.380 nan 0.000 0.514 216 V N 0.169 120.138 119.914 0.092 0.000 2.328 216 V HA 0.902 5.023 4.120 0.002 0.000 0.278 216 V C 0.732 176.873 176.094 0.079 0.000 1.021 216 V CA 0.551 62.922 62.300 0.117 0.000 0.838 216 V CB -0.237 31.666 31.823 0.133 0.000 0.999 216 V HN 1.117 nan 8.190 nan 0.000 0.447 217 G N 3.523 112.355 108.800 0.054 0.000 2.474 217 G HA2 0.230 4.191 3.960 0.002 0.000 0.234 217 G HA3 0.230 4.191 3.960 0.002 0.000 0.234 217 G C -1.265 173.546 174.900 -0.148 0.000 1.204 217 G CA -0.634 44.492 45.100 0.043 0.000 0.939 217 G HN 0.461 nan 8.290 nan 0.000 0.491 218 D N 1.194 121.232 120.400 -0.604 0.000 2.520 218 D HA 0.232 4.873 4.640 0.002 0.000 0.243 218 D C -1.119 174.973 176.300 -0.347 0.000 1.160 218 D CA -1.249 52.311 54.000 -0.733 0.000 0.877 218 D CB 1.584 41.770 40.800 -1.024 0.000 1.150 218 D HN -0.057 nan 8.370 nan 0.000 0.494 219 P HA -0.061 nan 4.420 nan 0.000 0.222 219 P C 0.517 177.731 177.300 -0.142 0.000 1.147 219 P CA 0.608 63.442 63.100 -0.442 0.000 0.790 219 P CB 0.334 31.805 31.700 -0.381 0.000 0.780 220 D N -1.471 118.937 120.400 0.013 0.000 2.312 220 D HA -0.057 4.584 4.640 0.002 0.000 0.211 220 D C 1.522 177.892 176.300 0.118 0.000 0.964 220 D CA 0.575 54.714 54.000 0.232 0.000 0.877 220 D CB -0.826 40.034 40.800 0.101 0.000 0.924 220 D HN 0.266 nan 8.370 nan 0.000 0.515 221 N N 0.584 119.253 118.700 -0.051 0.000 2.443 221 N HA -0.121 4.620 4.740 0.002 0.000 0.184 221 N C 0.322 175.806 175.510 -0.043 0.000 1.037 221 N CA 0.580 53.594 53.050 -0.059 0.000 0.896 221 N CB 0.206 38.631 38.487 -0.103 0.000 0.959 221 N HN 0.074 nan 8.380 nan 0.000 0.442 222 D N -0.813 119.510 120.400 -0.128 0.000 2.319 222 D HA 0.049 4.690 4.640 0.002 0.000 0.230 222 D C 0.323 176.355 176.300 -0.446 0.000 1.094 222 D CA 0.305 54.149 54.000 -0.260 0.000 0.856 222 D CB 0.034 40.603 40.800 -0.385 0.000 0.915 222 D HN 0.273 nan 8.370 nan 0.000 0.517 223 F N -0.719 119.221 119.950 -0.018 0.000 2.728 223 F HA 0.220 4.748 4.527 0.002 0.000 0.314 223 F C 1.946 177.730 175.800 -0.026 0.000 1.094 223 F CA -0.188 57.795 58.000 -0.028 0.000 1.217 223 F CB 0.315 39.250 39.000 -0.108 0.000 1.056 223 F HN -0.142 nan 8.300 nan 0.000 0.577 224 L N -0.772 120.516 121.223 0.108 0.000 2.079 224 L HA -0.281 4.060 4.340 0.002 0.000 0.210 224 L C 2.123 179.009 176.870 0.025 0.000 1.081 224 L CA 1.168 56.038 54.840 0.050 0.000 0.752 224 L CB -0.842 41.230 42.059 0.022 0.000 0.896 224 L HN 0.315 nan 8.230 nan 0.000 0.433 225 C N -0.447 118.861 119.300 0.014 0.000 2.486 225 C HA -0.032 4.429 4.460 0.002 0.000 0.279 225 C C 2.695 177.668 174.990 -0.027 0.000 1.302 225 C CA 0.084 59.081 59.018 -0.035 0.000 1.720 225 C CB -0.564 27.130 27.740 -0.077 0.000 2.030 225 C HN 0.428 nan 8.230 nan 0.000 0.490 226 L N 0.234 121.478 121.223 0.034 0.000 2.201 226 L HA -0.048 4.293 4.340 0.002 0.000 0.212 226 L C 1.321 178.248 176.870 0.095 0.000 1.105 226 L CA 1.276 56.166 54.840 0.084 0.000 0.775 226 L CB -0.391 41.784 42.059 0.192 0.000 0.913 226 L HN 0.357 nan 8.230 nan 0.000 0.440 227 L N 0.325 121.594 121.223 0.077 0.000 3.034 227 L HA 0.160 4.501 4.340 0.002 0.000 0.245 227 L C -0.185 176.696 176.870 0.018 0.000 1.295 227 L CA -0.635 54.234 54.840 0.048 0.000 1.068 227 L CB -0.340 41.734 42.059 0.025 0.000 1.426 227 L HN 0.184 nan 8.230 nan 0.000 0.531 228 D N -1.715 118.689 120.400 0.006 0.000 2.387 228 D HA 0.102 4.743 4.640 0.002 0.000 0.255 228 D C 1.237 177.527 176.300 -0.017 0.000 1.081 228 D CA -0.792 53.195 54.000 -0.021 0.000 0.994 228 D CB 1.105 41.870 40.800 -0.058 0.000 1.127 228 D HN 0.165 nan 8.370 nan 0.000 0.513 229 C N -0.977 118.303 119.300 -0.034 0.000 2.514 229 C HA 0.214 4.675 4.460 0.002 0.000 0.271 229 C C 1.509 176.467 174.990 -0.052 0.000 1.399 229 C CA -0.126 58.876 59.018 -0.028 0.000 1.765 229 C CB -1.329 26.393 27.740 -0.028 0.000 1.893 229 C HN 0.557 nan 8.230 nan 0.000 0.531 230 S N 0.630 116.276 115.700 -0.090 0.000 2.641 230 S HA 0.161 4.632 4.470 0.002 0.000 0.251 230 S C 1.101 175.628 174.600 -0.122 0.000 1.332 230 S CA 0.894 59.017 58.200 -0.130 0.000 0.968 230 S CB 0.525 63.620 63.200 -0.176 0.000 0.987 230 S HN 0.608 nan 8.310 nan 0.000 0.587 231 T N -0.587 113.857 114.554 -0.184 0.000 3.040 231 T HA 0.240 4.591 4.350 0.002 0.000 0.266 231 T C 0.271 174.859 174.700 -0.186 0.000 1.005 231 T CA -0.117 61.815 62.100 -0.280 0.000 0.906 231 T CB -0.413 68.134 68.868 -0.535 0.000 1.082 231 T HN 0.520 nan 8.240 nan 0.000 0.531 232 D N 1.795 122.100 120.400 -0.159 0.000 2.378 232 D HA 0.063 4.704 4.640 0.002 0.000 0.222 232 D C 0.880 177.060 176.300 -0.201 0.000 0.980 232 D CA 0.725 54.633 54.000 -0.154 0.000 0.907 232 D CB 0.292 40.992 40.800 -0.166 0.000 0.899 232 D HN 0.535 nan 8.370 nan 0.000 0.527 233 D N -1.620 118.653 120.400 -0.212 0.000 3.535 233 D HA 0.248 4.889 4.640 0.002 0.000 0.189 233 D C 0.733 176.782 176.300 -0.418 0.000 1.133 233 D CA -0.403 53.289 54.000 -0.513 0.000 1.280 233 D CB 0.085 40.593 40.800 -0.487 0.000 1.013 233 D HN 0.025 nan 8.370 nan 0.000 0.328 234 F N 0.009 119.792 119.950 -0.279 0.000 2.746 234 F HA 0.409 4.937 4.527 0.002 0.000 0.320 234 F C 1.015 176.756 175.800 -0.099 0.000 1.097 234 F CA -0.045 57.609 58.000 -0.577 0.000 1.195 234 F CB 1.671 39.641 39.000 -1.717 0.000 1.056 234 F HN 0.384 nan 8.300 nan 0.000 0.562 235 G N 1.240 110.191 108.800 0.252 0.000 2.619 235 G HA2 -0.195 3.766 3.960 0.002 0.000 0.686 235 G HA3 -0.195 3.766 3.960 0.002 0.000 0.686 235 G C 0.069 175.114 174.900 0.243 0.000 1.256 235 G CA -0.774 44.509 45.100 0.305 0.000 0.826 235 G HN 0.193 nan 8.290 nan 0.000 0.619 236 K N 0.296 120.809 120.400 0.187 0.000 2.283 236 K HA -0.047 4.274 4.320 0.002 0.000 0.202 236 K C 2.153 178.849 176.600 0.159 0.000 1.048 236 K CA 1.982 58.353 56.287 0.140 0.000 0.948 236 K CB -0.005 32.548 32.500 0.089 0.000 0.742 236 K HN 0.593 nan 8.250 nan 0.000 0.458 237 E N 0.843 121.172 120.200 0.214 0.000 2.051 237 E HA -0.195 4.156 4.350 0.002 0.000 0.192 237 E C 1.682 178.432 176.600 0.249 0.000 0.991 237 E CA 1.122 57.652 56.400 0.216 0.000 0.799 237 E CB -0.525 29.335 29.700 0.266 0.000 0.748 237 E HN 0.306 nan 8.360 nan 0.000 0.449 238 F N 1.492 121.545 119.950 0.172 0.000 2.216 238 F HA -0.026 4.503 4.527 0.002 0.000 0.300 238 F C 2.114 178.007 175.800 0.155 0.000 1.085 238 F CA 1.586 59.685 58.000 0.166 0.000 1.326 238 F CB -0.398 38.629 39.000 0.046 0.000 1.027 238 F HN 0.069 nan 8.300 nan 0.000 0.497 239 G N 0.326 109.222 108.800 0.159 0.000 2.480 239 G HA2 -0.308 3.653 3.960 0.002 0.000 0.216 239 G HA3 -0.308 3.653 3.960 0.002 0.000 0.216 239 G C 1.674 176.568 174.900 -0.010 0.000 1.200 239 G CA 0.906 46.048 45.100 0.071 0.000 0.782 239 G HN 0.248 nan 8.290 nan 0.000 0.554 240 R N 0.233 120.736 120.500 0.006 0.000 2.103 240 R HA -0.007 4.334 4.340 0.002 0.000 0.242 240 R C 2.542 178.827 176.300 -0.025 0.000 1.142 240 R CA 1.595 57.682 56.100 -0.022 0.000 0.960 240 R CB -0.352 29.950 30.300 0.003 0.000 0.858 240 R HN 0.349 nan 8.270 nan 0.000 0.439 241 K N -0.223 120.164 120.400 -0.022 0.000 2.152 241 K HA -0.127 4.194 4.320 0.002 0.000 0.206 241 K C 1.726 178.345 176.600 0.032 0.000 1.048 241 K CA 1.315 57.599 56.287 -0.006 0.000 0.933 241 K CB 0.064 32.580 32.500 0.027 0.000 0.721 241 K HN 0.026 nan 8.250 nan 0.000 0.447 242 V N 1.113 120.975 119.914 -0.088 0.000 2.407 242 V HA -0.197 3.924 4.120 0.002 0.000 0.245 242 V C 2.115 178.324 176.094 0.193 0.000 1.041 242 V CA 1.322 63.649 62.300 0.045 0.000 1.040 242 V CB -0.254 31.550 31.823 -0.030 0.000 0.671 242 V HN 0.308 nan 8.190 nan 0.000 0.455 243 L N -0.427 120.829 121.223 0.055 0.000 2.079 243 L HA -0.220 4.121 4.340 0.002 0.000 0.210 243 L C 2.569 179.503 176.870 0.106 0.000 1.081 243 L CA 1.665 56.495 54.840 -0.016 0.000 0.752 243 L CB -0.579 41.348 42.059 -0.220 0.000 0.896 243 L HN 0.328 nan 8.230 nan 0.000 0.433 244 K N -0.569 119.862 120.400 0.052 0.000 1.978 244 K HA -0.210 4.111 4.320 0.002 0.000 0.214 244 K C 2.092 178.725 176.600 0.056 0.000 1.049 244 K CA 1.831 58.118 56.287 0.001 0.000 0.939 244 K CB -0.478 31.953 32.500 -0.115 0.000 0.721 244 K HN 0.144 nan 8.250 nan 0.000 0.441 245 Y N -0.351 120.028 120.300 0.132 0.000 2.256 245 Y HA -0.284 4.267 4.550 0.002 0.000 0.288 245 Y C 2.260 178.272 175.900 0.186 0.000 1.155 245 Y CA 1.385 59.585 58.100 0.167 0.000 1.203 245 Y CB -0.241 38.332 38.460 0.189 0.000 0.980 245 Y HN 0.192 nan 8.280 nan 0.000 0.530 246 Y N 0.974 121.424 120.300 0.250 0.000 2.483 246 Y HA -0.259 4.292 4.550 0.001 0.000 0.291 246 Y C 0.884 176.875 175.900 0.153 0.000 1.143 246 Y CA 1.149 59.379 58.100 0.216 0.000 1.289 246 Y CB -0.212 38.418 38.460 0.283 0.000 0.983 246 Y HN 0.220 nan 8.280 nan 0.000 0.556 247 Q N -0.060 119.826 119.800 0.144 0.000 2.494 247 Q HA -0.356 3.985 4.340 0.002 0.000 0.272 247 Q C -0.157 175.876 176.000 0.055 0.000 1.145 247 Q CA 0.836 56.667 55.803 0.046 0.000 0.943 247 Q CB -2.348 26.374 28.738 -0.028 0.000 1.338 247 Q HN 0.725 nan 8.270 nan 0.000 0.492 248 H N 0.116 119.254 119.070 0.113 0.000 2.929 248 H HA -0.006 4.551 4.556 0.002 0.000 0.358 248 H C 1.177 176.525 175.328 0.034 0.000 1.111 248 H CA 1.250 57.380 56.048 0.136 0.000 1.409 248 H CB 0.759 30.579 29.762 0.097 0.000 1.373 248 H HN 0.108 nan 8.280 nan 0.000 0.610 249 K N 2.475 122.897 120.400 0.036 0.000 2.276 249 K HA 0.221 4.542 4.320 0.002 0.000 0.198 249 K C 0.115 176.831 176.600 0.194 0.000 1.052 249 K CA 0.686 57.020 56.287 0.078 0.000 0.984 249 K CB 0.782 33.267 32.500 -0.025 0.000 0.836 249 K HN 0.494 nan 8.250 nan 0.000 0.490 250 A N 1.850 124.935 122.820 0.441 0.000 3.165 250 A HA 0.316 4.637 4.320 0.002 0.000 0.331 250 A C -2.288 175.313 177.584 0.030 0.000 1.034 250 A CA -1.175 51.005 52.037 0.238 0.000 0.906 250 A CB 0.269 19.381 19.000 0.186 0.000 1.054 250 A HN -0.075 nan 8.150 nan 0.000 0.484 251 P HA -0.150 nan 4.420 nan 0.000 0.223 251 P C 1.054 178.205 177.300 -0.249 0.000 1.144 251 P CA 1.295 64.216 63.100 -0.299 0.000 0.783 251 P CB 0.344 31.970 31.700 -0.123 0.000 0.771 252 E N -1.071 119.048 120.200 -0.135 0.000 2.140 252 E HA -0.034 4.317 4.350 0.002 0.000 0.191 252 E C 1.892 178.393 176.600 -0.165 0.000 0.973 252 E CA 0.464 56.799 56.400 -0.108 0.000 0.829 252 E CB -0.369 29.321 29.700 -0.016 0.000 0.781 252 E HN 0.027 nan 8.360 nan 0.000 0.466 253 V N 1.779 121.607 119.914 -0.143 0.000 2.343 253 V HA -0.289 3.832 4.120 0.002 0.000 0.247 253 V C 2.379 178.356 176.094 -0.195 0.000 1.051 253 V CA 1.944 64.154 62.300 -0.149 0.000 1.036 253 V CB -0.671 31.131 31.823 -0.035 0.000 0.654 253 V HN 0.297 nan 8.190 nan 0.000 0.451 254 A N -0.527 122.127 122.820 -0.277 0.000 1.883 254 A HA -0.258 4.063 4.320 0.002 0.000 0.217 254 A C 2.202 179.660 177.584 -0.210 0.000 1.186 254 A CA 1.951 53.808 52.037 -0.301 0.000 0.624 254 A CB -0.496 18.137 19.000 -0.612 0.000 0.822 254 A HN 0.607 nan 8.150 nan 0.000 0.444 255 E N -0.842 119.230 120.200 -0.214 0.000 2.077 255 E HA -0.194 4.157 4.350 0.002 0.000 0.193 255 E C 2.388 178.897 176.600 -0.152 0.000 0.989 255 E CA 0.787 57.097 56.400 -0.149 0.000 0.800 255 E CB -0.203 29.423 29.700 -0.124 0.000 0.746 255 E HN 0.342 nan 8.360 nan 0.000 0.452 256 R N 1.200 121.564 120.500 -0.227 0.000 2.080 256 R HA -0.117 4.224 4.340 0.002 0.000 0.236 256 R C 2.197 178.382 176.300 -0.192 0.000 1.137 256 R CA 1.275 57.200 56.100 -0.291 0.000 0.943 256 R CB -0.415 29.551 30.300 -0.558 0.000 0.846 256 R HN 0.122 nan 8.270 nan 0.000 0.431 257 K N -0.034 120.268 120.400 -0.164 0.000 2.127 257 K HA -0.166 4.155 4.320 0.002 0.000 0.208 257 K C 2.071 178.633 176.600 -0.064 0.000 1.047 257 K CA 1.665 57.891 56.287 -0.101 0.000 0.927 257 K CB -0.167 32.279 32.500 -0.089 0.000 0.716 257 K HN 0.186 nan 8.250 nan 0.000 0.450 258 A N 1.620 124.401 122.820 -0.065 0.000 1.841 258 A HA -0.200 4.121 4.320 0.002 0.000 0.214 258 A C 1.942 179.508 177.584 -0.029 0.000 1.195 258 A CA 1.487 53.504 52.037 -0.033 0.000 0.611 258 A CB -0.430 18.553 19.000 -0.028 0.000 0.835 258 A HN 0.294 nan 8.150 nan 0.000 0.443 259 E N 0.111 120.281 120.200 -0.050 0.000 2.058 259 E HA -0.179 4.172 4.350 0.002 0.000 0.194 259 E C 1.914 178.486 176.600 -0.047 0.000 0.997 259 E CA 1.329 57.701 56.400 -0.046 0.000 0.801 259 E CB -0.401 29.264 29.700 -0.059 0.000 0.746 259 E HN 0.603 nan 8.360 nan 0.000 0.450 260 L N 1.107 122.294 121.223 -0.059 0.000 2.191 260 L HA -0.188 4.153 4.340 0.002 0.000 0.212 260 L C 2.321 179.217 176.870 0.044 0.000 1.103 260 L CA 0.883 55.696 54.840 -0.046 0.000 0.769 260 L CB -0.439 41.598 42.059 -0.035 0.000 0.908 260 L HN 0.165 nan 8.230 nan 0.000 0.438 261 N N -0.022 118.706 118.700 0.048 0.000 2.244 261 N HA -0.186 4.555 4.740 0.002 0.000 0.183 261 N C 1.481 177.102 175.510 0.185 0.000 1.016 261 N CA 1.245 54.360 53.050 0.108 0.000 0.866 261 N CB 0.047 38.564 38.487 0.051 0.000 0.980 261 N HN 0.218 nan 8.380 nan 0.000 0.430 262 D N -0.404 120.059 120.400 0.106 0.000 2.123 262 D HA -0.105 4.536 4.640 0.002 0.000 0.200 262 D C 1.733 178.135 176.300 0.169 0.000 0.976 262 D CA 0.620 54.694 54.000 0.122 0.000 0.831 262 D CB -0.418 40.402 40.800 0.034 0.000 0.974 262 D HN 0.139 nan 8.370 nan 0.000 0.469 263 V N 0.248 120.190 119.914 0.047 0.000 3.078 263 V HA -0.203 3.918 4.120 0.002 0.000 0.265 263 V C 1.613 177.746 176.094 0.064 0.000 1.122 263 V CA 1.089 63.345 62.300 -0.074 0.000 1.141 263 V CB -0.562 31.008 31.823 -0.423 0.000 0.735 263 V HN 0.158 nan 8.190 nan 0.000 0.498 264 Y N -1.198 119.176 120.300 0.125 0.000 2.517 264 Y HA -0.049 4.502 4.550 0.002 0.000 0.281 264 Y C 2.056 178.102 175.900 0.243 0.000 1.125 264 Y CA 1.064 59.312 58.100 0.246 0.000 1.283 264 Y CB -0.085 38.528 38.460 0.254 0.000 1.042 264 Y HN 0.512 nan 8.280 nan 0.000 0.547 265 W N 1.150 122.575 121.300 0.208 0.000 2.331 265 W HA -0.309 4.352 4.660 0.001 0.000 0.291 265 W C 2.216 178.789 176.519 0.090 0.000 1.214 265 W CA 1.813 59.252 57.345 0.156 0.000 1.228 265 W CB -0.315 29.210 29.460 0.107 0.000 1.135 265 W HN 0.329 nan 8.180 nan 0.000 0.537 266 S N 1.260 116.889 115.700 -0.119 0.000 2.392 266 S HA -0.343 4.128 4.470 0.002 0.000 0.225 266 S C 1.775 176.170 174.600 -0.341 0.000 1.041 266 S CA 1.921 59.963 58.200 -0.263 0.000 1.100 266 S CB -1.310 61.833 63.200 -0.096 0.000 1.029 266 S HN 0.373 nan 8.310 nan 0.000 0.424 267 I N 2.921 123.315 120.570 -0.294 0.000 2.103 267 I HA -0.327 3.844 4.170 0.002 0.000 0.241 267 I C 2.575 178.521 176.117 -0.285 0.000 1.036 267 I CA 2.229 63.339 61.300 -0.316 0.000 1.300 267 I CB -0.666 37.007 38.000 -0.545 0.000 1.010 267 I HN 0.351 nan 8.210 nan 0.000 0.406 268 D N -0.089 120.186 120.400 -0.208 0.000 2.084 268 D HA -0.235 4.406 4.640 0.002 0.000 0.196 268 D C 2.048 178.064 176.300 -0.473 0.000 0.985 268 D CA 1.214 55.091 54.000 -0.205 0.000 0.826 268 D CB -0.506 40.464 40.800 0.282 0.000 0.978 268 D HN 0.421 nan 8.370 nan 0.000 0.456 269 Q N -0.051 119.024 119.800 -1.209 0.000 2.242 269 Q HA -0.207 4.134 4.340 0.002 0.000 0.211 269 Q C 1.820 177.568 176.000 -0.421 0.000 0.992 269 Q CA 1.542 56.567 55.803 -1.298 0.000 0.889 269 Q CB -0.006 27.834 28.738 -1.496 0.000 0.913 269 Q HN 0.392 nan 8.270 nan 0.000 0.422 270 I N -1.800 118.558 120.570 -0.353 0.000 4.032 270 I HA -0.002 4.169 4.170 0.002 0.000 0.313 270 I C 1.932 177.905 176.117 -0.240 0.000 1.272 270 I CA -0.167 61.007 61.300 -0.211 0.000 1.307 270 I CB -0.121 37.763 38.000 -0.194 0.000 1.155 270 I HN 0.095 nan 8.210 nan 0.000 0.431 271 I N 1.477 121.837 120.570 -0.349 0.000 2.229 271 I HA -0.346 3.825 4.170 0.002 0.000 0.250 271 I C 1.129 176.861 176.117 -0.641 0.000 1.096 271 I CA 1.911 62.933 61.300 -0.463 0.000 1.358 271 I CB 0.009 37.696 38.000 -0.522 0.000 1.047 271 I HN 0.231 nan 8.210 nan 0.000 0.422 272 Y N 0.852 120.980 120.300 -0.287 0.000 2.885 272 Y HA 0.152 4.703 4.550 0.002 0.000 0.380 272 Y C 1.641 177.342 175.900 -0.332 0.000 1.064 272 Y CA -0.101 57.782 58.100 -0.362 0.000 1.676 272 Y CB -0.811 37.699 38.460 0.082 0.000 1.633 272 Y HN 0.117 nan 8.280 nan 0.000 0.473 273 G N -0.142 108.449 108.800 -0.349 0.000 3.325 273 G HA2 -0.016 3.945 3.960 0.002 0.000 0.242 273 G HA3 -0.016 3.945 3.960 0.002 0.000 0.242 273 G C -0.168 174.640 174.900 -0.154 0.000 1.120 273 G CA -0.145 44.843 45.100 -0.186 0.000 1.778 273 G HN 0.270 nan 8.290 nan 0.000 0.610 286 V N 1.805 121.690 119.914 -0.049 0.000 2.218 286 V HA -0.196 3.925 4.120 0.002 0.000 0.251 286 V C 2.650 178.727 176.094 -0.028 0.000 1.057 286 V CA 2.986 65.262 62.300 -0.040 0.000 1.022 286 V CB -0.818 30.990 31.823 -0.025 0.000 0.645 286 V HN 0.436 nan 8.190 nan 0.000 0.451 287 S N -1.523 114.168 115.700 -0.014 0.000 2.605 287 S HA 0.048 4.519 4.470 0.002 0.000 0.217 287 S C 1.663 176.268 174.600 0.009 0.000 0.958 287 S CA -0.131 58.070 58.200 0.001 0.000 0.919 287 S CB -0.013 63.188 63.200 0.002 0.000 0.780 287 S HN 0.489 nan 8.310 nan 0.000 0.507 288 E N 2.059 122.255 120.200 -0.007 0.000 2.130 288 E HA -0.171 4.180 4.350 0.002 0.000 0.196 288 E C 1.939 178.552 176.600 0.021 0.000 0.998 288 E CA 1.096 57.497 56.400 0.000 0.000 0.806 288 E CB -0.313 29.366 29.700 -0.035 0.000 0.738 288 E HN 0.649 nan 8.360 nan 0.000 0.459 289 L N -1.540 119.691 121.223 0.014 0.000 2.156 289 L HA -0.044 4.297 4.340 0.002 0.000 0.208 289 L C 2.554 179.534 176.870 0.182 0.000 1.095 289 L CA 0.858 55.735 54.840 0.062 0.000 0.770 289 L CB -0.742 41.310 42.059 -0.011 0.000 0.914 289 L HN -0.035 nan 8.230 nan 0.000 0.439 290 L N -0.002 121.298 121.223 0.128 0.000 2.083 290 L HA -0.159 4.182 4.340 0.002 0.000 0.209 290 L C 2.721 179.618 176.870 0.045 0.000 1.083 290 L CA 1.046 55.939 54.840 0.088 0.000 0.752 290 L CB -0.357 41.717 42.059 0.026 0.000 0.899 290 L HN 0.347 nan 8.230 nan 0.000 0.433 291 Q N -0.475 119.354 119.800 0.048 0.000 2.488 291 Q HA -0.052 4.289 4.340 0.002 0.000 0.211 291 Q C 0.761 176.790 176.000 0.048 0.000 0.967 291 Q CA 0.612 56.435 55.803 0.033 0.000 0.926 291 Q CB -0.000 28.755 28.738 0.029 0.000 0.992 291 Q HN 0.300 nan 8.270 nan 0.000 0.506 292 T N -0.841 113.766 114.554 0.088 0.000 2.940 292 T HA 0.371 4.722 4.350 0.002 0.000 0.288 292 T C -0.605 174.198 174.700 0.171 0.000 1.033 292 T CA -0.773 61.388 62.100 0.101 0.000 1.033 292 T CB 1.149 70.070 68.868 0.088 0.000 1.079 292 T HN 0.134 nan 8.240 nan 0.000 0.496 293 Q N 1.268 121.157 119.800 0.148 0.000 2.260 293 Q HA 0.513 4.854 4.340 0.002 0.000 0.242 293 Q C 0.669 176.881 176.000 0.353 0.000 0.932 293 Q CA -0.517 55.404 55.803 0.196 0.000 0.891 293 Q CB 1.510 30.313 28.738 0.108 0.000 1.222 293 Q HN 0.864 nan 8.270 nan 0.000 0.453 294 A N 1.571 124.615 122.820 0.373 0.000 2.259 294 A HA -0.066 4.255 4.320 0.002 0.000 0.208 294 A C 1.264 179.030 177.584 0.304 0.000 1.201 294 A CA 0.606 52.839 52.037 0.326 0.000 0.824 294 A CB -0.082 19.038 19.000 0.202 0.000 0.838 294 A HN 0.828 nan 8.150 nan 0.000 0.485 295 E N -0.847 119.502 120.200 0.248 0.000 2.473 295 E HA 0.112 4.463 4.350 0.002 0.000 0.204 295 E C 1.112 177.798 176.600 0.144 0.000 0.994 295 E CA -0.148 56.355 56.400 0.173 0.000 0.945 295 E CB 0.018 29.780 29.700 0.104 0.000 0.990 295 E HN 0.457 nan 8.360 nan 0.000 0.493 296 M N 0.341 120.002 119.600 0.102 0.000 2.686 296 M HA 0.007 4.488 4.480 0.002 0.000 0.246 296 M C -0.020 176.134 176.300 -0.244 0.000 1.096 296 M CA 0.846 56.082 55.300 -0.107 0.000 1.076 296 M CB -0.207 32.246 32.600 -0.244 0.000 1.504 296 M HN 0.109 nan 8.290 nan 0.000 0.524 297 F N -0.028 119.931 119.950 0.014 0.000 2.837 297 F HA 0.335 4.863 4.527 0.001 0.000 0.298 297 F C 0.091 175.904 175.800 0.023 0.000 1.161 297 F CA -0.415 57.583 58.000 -0.004 0.000 1.353 297 F CB -0.140 38.821 39.000 -0.065 0.000 0.951 297 F HN -0.113 nan 8.300 nan 0.000 0.508 298 I N -0.961 119.708 120.570 0.165 0.000 2.846 298 I HA 0.500 4.671 4.170 0.002 0.000 0.307 298 I C -0.101 176.163 176.117 0.245 0.000 1.053 298 I CA -1.165 60.243 61.300 0.179 0.000 1.050 298 I CB 1.514 39.607 38.000 0.156 0.000 1.239 298 I HN 0.095 nan 8.210 nan 0.000 0.439 299 F N 0.000 119.976 119.950 0.043 0.000 2.286 299 F HA 0.000 4.528 4.527 0.001 0.000 0.279 299 F CA 0.000 58.018 58.000 0.029 0.000 1.383 299 F CB 0.000 39.010 39.000 0.017 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574