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 2ww4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRTQWPSPAK LNLFLYITGQ RADGYHTLQT LFQFLDYGDT ISIELRDDGD DATA SEQUENCE IRLLTPVEGV EHEDNLIVRA ARLLMKTAAD SGRLPTGSGA NISIDKRLPM DATA SEQUENCE GGGLGGGSSN AATVLVALNH LWQCGLSMDE LAEMGLTLGA DVPVFVRGHA DATA SEQUENCE AFAEGVGEIL TPVDPPEKWY LVAHPGVSIP TPVIFKDPEL PRNTPKRSIE DATA SEQUENCE TLLKCEFSND CEVIARKRFR EVDAVLSWLL EYAPSRLTGT GACVFAEFDT DATA SEQUENCE ESEARQVLEQ APEWLNGFVA KGVNLSPLHR AM 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 1.237 121.754 120.500 0.027 0.000 2.393 2 R HA 0.763 5.102 4.340 -0.003 0.000 0.310 2 R C -1.260 175.052 176.300 0.020 0.000 0.968 2 R CA -0.072 56.047 56.100 0.032 0.000 0.867 2 R CB 1.589 31.898 30.300 0.016 0.000 1.124 2 R HN 0.747 nan 8.270 nan 0.000 0.450 3 T N 0.552 115.142 114.554 0.059 0.000 2.887 3 T HA 0.410 4.758 4.350 -0.003 0.000 0.288 3 T C -0.604 174.074 174.700 -0.037 0.000 1.021 3 T CA -1.005 61.081 62.100 -0.024 0.000 1.000 3 T CB 2.016 70.909 68.868 0.043 0.000 1.034 3 T HN 0.473 nan 8.240 nan 0.000 0.467 4 Q N 0.890 120.518 119.800 -0.287 0.000 2.342 4 Q HA 0.488 4.827 4.340 -0.003 0.000 0.267 4 Q C -1.685 174.047 176.000 -0.446 0.000 1.038 4 Q CA -0.661 55.022 55.803 -0.200 0.000 0.832 4 Q CB 2.418 31.065 28.738 -0.152 0.000 1.323 4 Q HN 0.761 nan 8.270 nan 0.000 0.448 5 W N 2.391 123.623 121.300 -0.113 0.000 2.968 5 W HA 0.348 5.006 4.660 -0.003 0.000 0.337 5 W C -2.479 173.950 176.519 -0.150 0.000 1.060 5 W CA -1.711 55.550 57.345 -0.139 0.000 1.240 5 W CB 1.235 30.602 29.460 -0.154 0.000 1.370 5 W HN 0.421 nan 8.180 nan 0.000 0.459 6 P HA 0.171 nan 4.420 nan 0.000 0.274 6 P C -0.179 177.080 177.300 -0.069 0.000 1.231 6 P CA -0.170 62.902 63.100 -0.046 0.000 0.790 6 P CB 1.481 33.134 31.700 -0.078 0.000 0.951 7 S N 2.263 117.890 115.700 -0.123 0.000 2.259 7 S HA 0.399 4.868 4.470 -0.003 0.000 0.181 7 S C -2.630 171.851 174.600 -0.200 0.000 1.589 7 S CA -1.766 56.318 58.200 -0.194 0.000 1.234 7 S CB 0.014 63.092 63.200 -0.203 0.000 1.119 7 S HN 0.232 nan 8.310 nan 0.000 0.458 8 P HA 0.349 nan 4.420 nan 0.000 0.274 8 P C -0.231 177.123 177.300 0.090 0.000 1.246 8 P CA -0.360 62.736 63.100 -0.006 0.000 0.795 8 P CB 0.718 32.458 31.700 0.067 0.000 1.006 9 A N 2.158 125.095 122.820 0.195 0.000 2.327 9 A HA 0.472 4.791 4.320 -0.003 0.000 0.255 9 A C 0.300 178.172 177.584 0.480 0.000 1.099 9 A CA 0.128 52.349 52.037 0.308 0.000 0.801 9 A CB -0.188 19.001 19.000 0.316 0.000 1.062 9 A HN 0.620 nan 8.150 nan 0.000 0.496 10 K N -0.421 120.246 120.400 0.444 0.000 2.395 10 K HA 0.801 5.119 4.320 -0.003 0.000 0.247 10 K C -1.375 175.250 176.600 0.042 0.000 0.973 10 K CA -0.473 55.961 56.287 0.246 0.000 0.828 10 K CB 1.202 33.819 32.500 0.195 0.000 1.272 10 K HN 0.412 nan 8.250 nan 0.000 0.439 11 L N 1.535 122.651 121.223 -0.178 0.000 2.346 11 L HA 0.456 4.795 4.340 -0.003 0.000 0.274 11 L C -0.956 175.688 176.870 -0.376 0.000 1.007 11 L CA -1.186 53.426 54.840 -0.380 0.000 0.818 11 L CB 2.017 43.549 42.059 -0.878 0.000 1.284 11 L HN 0.687 nan 8.230 nan 0.000 0.424 12 N N 2.628 121.117 118.700 -0.351 0.000 2.415 12 N HA 0.236 4.974 4.740 -0.003 0.000 0.246 12 N C 0.887 176.189 175.510 -0.347 0.000 1.078 12 N CA -0.268 52.496 53.050 -0.477 0.000 0.942 12 N CB 1.015 39.247 38.487 -0.426 0.000 1.140 12 N HN 0.536 nan 8.380 nan 0.000 0.501 13 L N 1.223 122.187 121.223 -0.432 0.000 2.156 13 L HA 0.046 4.384 4.340 -0.003 0.000 0.208 13 L C 0.086 176.866 176.870 -0.150 0.000 1.095 13 L CA 0.903 55.635 54.840 -0.180 0.000 0.770 13 L CB -0.273 41.702 42.059 -0.140 0.000 0.914 13 L HN 0.520 nan 8.230 nan 0.000 0.439 14 F N -1.576 118.092 119.950 -0.470 0.000 2.626 14 F HA 0.697 5.223 4.527 -0.002 0.000 0.311 14 F C -1.119 174.297 175.800 -0.640 0.000 1.088 14 F CA -1.825 55.822 58.000 -0.589 0.000 0.949 14 F CB 1.459 39.983 39.000 -0.793 0.000 1.322 14 F HN -0.308 nan 8.300 nan 0.000 0.461 15 L N 3.314 124.250 121.223 -0.478 0.000 2.611 15 L HA 0.509 4.847 4.340 -0.003 0.000 0.263 15 L C -2.244 174.348 176.870 -0.463 0.000 0.969 15 L CA -0.401 54.203 54.840 -0.393 0.000 0.894 15 L CB 1.234 43.141 42.059 -0.253 0.000 1.229 15 L HN 0.746 nan 8.230 nan 0.000 0.416 16 Y N 4.905 125.263 120.300 0.097 0.000 2.341 16 Y HA 0.510 5.059 4.550 -0.002 0.000 0.338 16 Y C 0.107 176.031 175.900 0.040 0.000 0.965 16 Y CA -1.031 57.100 58.100 0.052 0.000 1.108 16 Y CB 1.806 40.285 38.460 0.033 0.000 1.180 16 Y HN 0.324 nan 8.280 nan 0.000 0.458 17 I N 3.494 124.172 120.570 0.180 0.000 2.297 17 I HA 0.140 4.308 4.170 -0.003 0.000 0.291 17 I C 0.863 177.045 176.117 0.109 0.000 1.033 17 I CA -0.097 61.272 61.300 0.115 0.000 1.253 17 I CB 1.195 39.253 38.000 0.096 0.000 1.396 17 I HN 0.802 nan 8.210 nan 0.000 0.476 18 T N 1.296 115.902 114.554 0.085 0.000 3.051 18 T HA 0.344 4.693 4.350 -0.003 0.000 0.255 18 T C 0.777 175.504 174.700 0.045 0.000 1.085 18 T CA 0.186 62.324 62.100 0.064 0.000 1.109 18 T CB 0.482 69.385 68.868 0.059 0.000 0.921 18 T HN 0.714 nan 8.240 nan 0.000 0.488 19 G N -0.257 108.567 108.800 0.040 0.000 2.451 19 G HA2 0.518 4.476 3.960 -0.003 0.000 0.292 19 G HA3 0.518 4.476 3.960 -0.003 0.000 0.292 19 G C -2.384 172.500 174.900 -0.027 0.000 1.427 19 G CA -0.898 44.212 45.100 0.016 0.000 0.792 19 G HN 0.364 nan 8.290 nan 0.000 0.498 20 Q N 0.041 119.790 119.800 -0.086 0.000 2.285 20 Q HA 0.506 4.844 4.340 -0.003 0.000 0.269 20 Q C -0.106 175.807 176.000 -0.145 0.000 1.030 20 Q CA -0.760 54.897 55.803 -0.244 0.000 0.788 20 Q CB 1.781 30.280 28.738 -0.398 0.000 1.266 20 Q HN 0.639 nan 8.270 nan 0.000 0.438 21 R N 1.280 121.708 120.500 -0.120 0.000 2.652 21 R HA 0.388 4.727 4.340 -0.003 0.000 0.271 21 R C 0.956 177.223 176.300 -0.055 0.000 1.129 21 R CA 0.378 56.449 56.100 -0.048 0.000 1.200 21 R CB 0.302 30.606 30.300 0.007 0.000 1.146 21 R HN 0.786 nan 8.270 nan 0.000 0.581 22 A N 1.257 124.060 122.820 -0.028 0.000 1.972 22 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 22 A C 1.462 179.033 177.584 -0.021 0.000 1.169 22 A CA 1.838 53.861 52.037 -0.024 0.000 0.635 22 A CB -0.542 18.451 19.000 -0.013 0.000 0.810 22 A HN 0.865 nan 8.150 nan 0.000 0.446 23 D N -2.031 118.362 120.400 -0.013 0.000 2.363 23 D HA 0.209 4.847 4.640 -0.003 0.000 0.220 23 D C 1.208 177.506 176.300 -0.003 0.000 0.994 23 D CA 1.199 55.197 54.000 -0.003 0.000 0.890 23 D CB -0.457 40.343 40.800 0.001 0.000 0.906 23 D HN 0.804 nan 8.370 nan 0.000 0.530 24 G N -0.566 108.209 108.800 -0.041 0.000 2.201 24 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.212 24 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.212 24 G C -0.191 174.602 174.900 -0.179 0.000 0.994 24 G CA -0.044 44.997 45.100 -0.097 0.000 0.644 24 G HN 0.398 nan 8.290 nan 0.000 0.508 25 Y N 2.844 123.014 120.300 -0.217 0.000 2.442 25 Y HA 0.565 5.113 4.550 -0.003 0.000 0.330 25 Y C 0.702 176.421 175.900 -0.302 0.000 1.129 25 Y CA -0.542 57.430 58.100 -0.214 0.000 1.365 25 Y CB 0.331 38.720 38.460 -0.119 0.000 1.233 25 Y HN 0.329 nan 8.280 nan 0.000 0.529 26 H N 2.155 120.706 119.070 -0.865 0.000 2.562 26 H HA 0.290 4.844 4.556 -0.003 0.000 0.314 26 H C 0.123 175.040 175.328 -0.685 0.000 1.079 26 H CA -0.221 55.436 56.048 -0.652 0.000 1.349 26 H CB 0.706 30.083 29.762 -0.643 0.000 1.432 26 H HN 0.648 nan 8.280 nan 0.000 0.479 27 T N 2.211 116.636 114.554 -0.215 0.000 2.889 27 T HA 0.590 4.938 4.350 -0.003 0.000 0.291 27 T C -0.111 174.554 174.700 -0.059 0.000 0.995 27 T CA -0.878 61.153 62.100 -0.116 0.000 1.092 27 T CB 0.606 69.462 68.868 -0.020 0.000 0.954 27 T HN 0.345 nan 8.240 nan 0.000 0.506 28 L N 1.383 122.581 121.223 -0.042 0.000 2.393 28 L HA 0.528 4.867 4.340 -0.003 0.000 0.260 28 L C -0.204 176.664 176.870 -0.002 0.000 1.002 28 L CA -1.118 53.718 54.840 -0.007 0.000 0.818 28 L CB 2.395 44.434 42.059 -0.033 0.000 1.369 28 L HN 0.604 nan 8.230 nan 0.000 0.412 29 Q N 1.233 121.079 119.800 0.078 0.000 2.341 29 Q HA 0.567 4.905 4.340 -0.003 0.000 0.268 29 Q C -1.027 175.077 176.000 0.173 0.000 1.013 29 Q CA -0.285 55.583 55.803 0.108 0.000 0.798 29 Q CB 2.683 31.649 28.738 0.379 0.000 1.253 29 Q HN 0.629 nan 8.270 nan 0.000 0.457 30 T N 1.859 116.349 114.554 -0.107 0.000 2.894 30 T HA 0.512 4.860 4.350 -0.003 0.000 0.309 30 T C -2.097 172.203 174.700 -0.667 0.000 1.208 30 T CA -0.573 61.317 62.100 -0.350 0.000 1.016 30 T CB 1.311 69.867 68.868 -0.520 0.000 1.192 30 T HN 0.374 nan 8.240 nan 0.000 0.491 31 L N 4.556 125.070 121.223 -1.183 0.000 2.305 31 L HA 0.747 5.085 4.340 -0.003 0.000 0.284 31 L C -1.677 174.705 176.870 -0.814 0.000 1.013 31 L CA -0.560 53.671 54.840 -1.016 0.000 0.819 31 L CB 0.331 41.412 42.059 -1.631 0.000 1.227 31 L HN 0.607 nan 8.230 nan 0.000 0.417 32 F N 3.790 123.462 119.950 -0.464 0.000 2.421 32 F HA 0.605 5.130 4.527 -0.003 0.000 0.337 32 F C 0.346 175.820 175.800 -0.543 0.000 1.105 32 F CA -0.177 57.524 58.000 -0.498 0.000 1.049 32 F CB 1.561 40.233 39.000 -0.546 0.000 1.139 32 F HN 0.504 nan 8.300 nan 0.000 0.479 33 Q N 2.685 122.268 119.800 -0.362 0.000 2.397 33 Q HA 0.512 4.851 4.340 -0.003 0.000 0.275 33 Q C -1.530 174.216 176.000 -0.423 0.000 1.090 33 Q CA -0.810 54.737 55.803 -0.427 0.000 0.809 33 Q CB 1.772 30.373 28.738 -0.227 0.000 1.362 33 Q HN 0.487 nan 8.270 nan 0.000 0.431 34 F N 1.362 121.281 119.950 -0.052 0.000 2.380 34 F HA 0.375 4.901 4.527 -0.002 0.000 0.325 34 F C 0.194 176.007 175.800 0.023 0.000 1.136 34 F CA -0.485 57.522 58.000 0.013 0.000 1.171 34 F CB 0.490 39.513 39.000 0.038 0.000 1.230 34 F HN 0.331 nan 8.300 nan 0.000 0.554 35 L N 1.115 122.514 121.223 0.292 0.000 2.343 35 L HA 0.272 4.610 4.340 -0.003 0.000 0.275 35 L C -0.128 176.871 176.870 0.216 0.000 1.056 35 L CA -0.712 54.267 54.840 0.232 0.000 0.804 35 L CB 1.127 43.361 42.059 0.292 0.000 1.203 35 L HN 0.496 nan 8.230 nan 0.000 0.440 36 D N 1.747 122.237 120.400 0.150 0.000 2.845 36 D HA 0.161 4.799 4.640 -0.003 0.000 0.235 36 D C -1.366 175.054 176.300 0.200 0.000 1.158 36 D CA 0.341 54.406 54.000 0.109 0.000 0.990 36 D CB -0.387 40.425 40.800 0.021 0.000 1.094 36 D HN 0.317 nan 8.370 nan 0.000 0.486 37 Y N -0.351 119.968 120.300 0.032 0.000 2.393 37 Y HA 0.491 5.039 4.550 -0.003 0.000 0.320 37 Y C -0.309 175.571 175.900 -0.032 0.000 1.241 37 Y CA -0.132 57.961 58.100 -0.012 0.000 1.122 37 Y CB 0.702 39.165 38.460 0.004 0.000 1.322 37 Y HN 0.151 nan 8.280 nan 0.000 0.441 38 G N 3.546 111.982 108.800 -0.607 0.000 2.441 38 G HA2 0.224 4.182 3.960 -0.003 0.000 0.225 38 G HA3 0.224 4.182 3.960 -0.003 0.000 0.225 38 G C -1.808 172.840 174.900 -0.420 0.000 1.200 38 G CA -0.686 44.125 45.100 -0.482 0.000 0.947 38 G HN 0.444 nan 8.290 nan 0.000 0.484 39 D N 0.471 120.713 120.400 -0.263 0.000 2.312 39 D HA 0.638 5.276 4.640 -0.003 0.000 0.248 39 D C -0.278 175.927 176.300 -0.159 0.000 1.086 39 D CA 0.385 54.264 54.000 -0.203 0.000 0.948 39 D CB 1.508 42.210 40.800 -0.164 0.000 1.162 39 D HN 0.265 nan 8.370 nan 0.000 0.446 40 T N 0.936 115.417 114.554 -0.122 0.000 2.841 40 T HA 0.516 4.864 4.350 -0.003 0.000 0.285 40 T C -0.009 174.664 174.700 -0.045 0.000 0.991 40 T CA -0.525 61.527 62.100 -0.079 0.000 0.966 40 T CB 0.752 69.572 68.868 -0.080 0.000 0.962 40 T HN 0.135 nan 8.240 nan 0.000 0.438 41 I N 2.676 123.247 120.570 0.002 0.000 2.362 41 I HA 0.398 4.566 4.170 -0.003 0.000 0.289 41 I C 0.044 176.224 176.117 0.106 0.000 0.994 41 I CA -0.653 60.658 61.300 0.019 0.000 1.158 41 I CB 1.773 39.761 38.000 -0.020 0.000 1.315 41 I HN 0.507 nan 8.210 nan 0.000 0.451 42 S N 7.103 122.841 115.700 0.064 0.000 2.475 42 S HA 0.691 5.159 4.470 -0.003 0.000 0.298 42 S C -0.351 174.297 174.600 0.080 0.000 1.119 42 S CA -0.551 57.704 58.200 0.091 0.000 1.085 42 S CB 1.722 64.943 63.200 0.035 0.000 1.028 42 S HN 0.363 nan 8.310 nan 0.000 0.489 43 I N 2.110 122.756 120.570 0.128 0.000 2.545 43 I HA 0.447 4.615 4.170 -0.003 0.000 0.292 43 I C -0.384 175.780 176.117 0.079 0.000 1.040 43 I CA -0.509 60.832 61.300 0.069 0.000 1.068 43 I CB 2.227 40.232 38.000 0.008 0.000 1.251 43 I HN 0.611 nan 8.210 nan 0.000 0.424 44 E N 6.840 127.073 120.200 0.055 0.000 2.218 44 E HA 0.501 4.849 4.350 -0.003 0.000 0.263 44 E C -1.532 175.113 176.600 0.076 0.000 0.879 44 E CA -0.645 55.792 56.400 0.062 0.000 0.762 44 E CB 1.659 31.388 29.700 0.049 0.000 1.166 44 E HN 0.513 nan 8.360 nan 0.000 0.415 45 L N 3.706 124.984 121.223 0.093 0.000 2.452 45 L HA 0.391 4.730 4.340 -0.003 0.000 0.267 45 L C 0.659 177.602 176.870 0.122 0.000 1.188 45 L CA -0.022 54.904 54.840 0.142 0.000 0.821 45 L CB 0.574 42.726 42.059 0.155 0.000 1.102 45 L HN 0.574 nan 8.230 nan 0.000 0.470 46 R N 0.560 121.149 120.500 0.149 0.000 2.854 46 R HA 0.278 4.616 4.340 -0.003 0.000 0.271 46 R C -0.772 175.566 176.300 0.063 0.000 0.994 46 R CA -0.683 55.471 56.100 0.090 0.000 0.945 46 R CB 1.652 32.003 30.300 0.084 0.000 1.194 46 R HN 0.675 nan 8.270 nan 0.000 0.476 47 D N -0.674 119.740 120.400 0.024 0.000 2.571 47 D HA -0.017 4.622 4.640 -0.003 0.000 0.239 47 D C -0.078 176.206 176.300 -0.027 0.000 1.267 47 D CA -0.186 53.810 54.000 -0.007 0.000 0.823 47 D CB 0.299 41.098 40.800 -0.001 0.000 1.056 47 D HN 0.528 nan 8.370 nan 0.000 0.494 48 D N -0.932 119.455 120.400 -0.022 0.000 2.479 48 D HA 0.225 4.863 4.640 -0.003 0.000 0.218 48 D C 1.573 177.847 176.300 -0.044 0.000 1.177 48 D CA 0.008 53.991 54.000 -0.029 0.000 0.830 48 D CB -0.017 40.776 40.800 -0.013 0.000 1.014 48 D HN 0.195 nan 8.370 nan 0.000 0.503 49 G N 0.311 109.069 108.800 -0.070 0.000 2.179 49 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.260 49 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.260 49 G C -0.146 174.720 174.900 -0.055 0.000 0.977 49 G CA 0.226 45.265 45.100 -0.102 0.000 0.641 49 G HN 0.557 nan 8.290 nan 0.000 0.533 50 D N 0.351 120.747 120.400 -0.008 0.000 2.264 50 D HA 0.564 5.202 4.640 -0.003 0.000 0.249 50 D C 0.347 176.694 176.300 0.078 0.000 1.070 50 D CA -0.491 53.525 54.000 0.028 0.000 0.912 50 D CB 0.515 41.331 40.800 0.026 0.000 1.193 50 D HN 0.047 nan 8.370 nan 0.000 0.427 51 I N 3.331 123.963 120.570 0.102 0.000 2.389 51 I HA 0.344 4.512 4.170 -0.003 0.000 0.288 51 I C 0.066 176.279 176.117 0.160 0.000 0.999 51 I CA -0.520 60.867 61.300 0.144 0.000 1.129 51 I CB 1.289 39.378 38.000 0.150 0.000 1.288 51 I HN 0.268 nan 8.210 nan 0.000 0.444 52 R N 5.069 125.658 120.500 0.148 0.000 2.561 52 R HA 0.518 4.856 4.340 -0.003 0.000 0.297 52 R C -1.068 175.336 176.300 0.174 0.000 0.969 52 R CA -1.035 55.184 56.100 0.197 0.000 0.879 52 R CB 2.891 33.255 30.300 0.106 0.000 1.178 52 R HN 0.324 nan 8.270 nan 0.000 0.445 53 L N 4.814 126.202 121.223 0.275 0.000 2.255 53 L HA 0.259 4.597 4.340 -0.003 0.000 0.289 53 L C 0.272 177.224 176.870 0.136 0.000 1.046 53 L CA 0.174 55.078 54.840 0.107 0.000 0.816 53 L CB 0.820 42.854 42.059 -0.042 0.000 1.197 53 L HN 0.759 nan 8.230 nan 0.000 0.427 54 L N 2.969 124.234 121.223 0.070 0.000 2.418 54 L HA 0.098 4.437 4.340 -0.003 0.000 0.218 54 L C 0.503 177.395 176.870 0.037 0.000 1.125 54 L CA 0.493 55.363 54.840 0.051 0.000 0.835 54 L CB -0.455 41.623 42.059 0.032 0.000 0.953 54 L HN 0.761 nan 8.230 nan 0.000 0.454 55 T N -1.904 112.667 114.554 0.029 0.000 2.893 55 T HA 0.461 4.809 4.350 -0.003 0.000 0.324 55 T C -2.509 172.201 174.700 0.017 0.000 1.082 55 T CA -2.067 60.041 62.100 0.014 0.000 0.983 55 T CB 1.015 69.880 68.868 -0.004 0.000 1.005 55 T HN -0.221 nan 8.240 nan 0.000 0.475 56 P HA 0.199 nan 4.420 nan 0.000 0.265 56 P C -0.523 176.781 177.300 0.005 0.000 1.187 56 P CA -0.422 62.694 63.100 0.027 0.000 0.766 56 P CB 0.511 32.227 31.700 0.027 0.000 0.820 57 V N 2.869 122.783 119.914 -0.001 0.000 2.394 57 V HA 0.128 4.246 4.120 -0.003 0.000 0.282 57 V C 0.629 176.722 176.094 -0.002 0.000 1.031 57 V CA -0.707 61.588 62.300 -0.010 0.000 0.881 57 V CB 0.983 32.793 31.823 -0.022 0.000 0.982 57 V HN 0.585 nan 8.190 nan 0.000 0.451 58 E N 4.072 124.271 120.200 -0.002 0.000 2.729 58 E HA 0.175 4.523 4.350 -0.003 0.000 0.246 58 E C 1.168 177.772 176.600 0.006 0.000 0.984 58 E CA 1.111 57.512 56.400 0.002 0.000 0.951 58 E CB -0.186 29.514 29.700 -0.001 0.000 0.914 58 E HN 1.112 nan 8.360 nan 0.000 0.509 59 G N 2.741 111.547 108.800 0.010 0.000 2.136 59 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.242 59 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.242 59 G C -0.216 174.693 174.900 0.015 0.000 0.989 59 G CA 0.074 45.183 45.100 0.014 0.000 0.682 59 G HN 0.631 nan 8.290 nan 0.000 0.522 60 V N -0.196 119.725 119.914 0.013 0.000 2.525 60 V HA 0.616 4.734 4.120 -0.003 0.000 0.299 60 V C 0.227 176.333 176.094 0.020 0.000 1.034 60 V CA -1.105 61.202 62.300 0.012 0.000 0.863 60 V CB 1.761 33.585 31.823 0.001 0.000 0.999 60 V HN 0.389 nan 8.190 nan 0.000 0.423 61 E N 2.375 122.593 120.200 0.029 0.000 2.408 61 E HA 0.075 4.424 4.350 -0.003 0.000 0.259 61 E C 1.312 177.953 176.600 0.069 0.000 1.110 61 E CA 0.118 56.550 56.400 0.053 0.000 0.929 61 E CB 0.429 30.160 29.700 0.051 0.000 0.971 61 E HN 0.722 nan 8.360 nan 0.000 0.438 62 H N 2.732 121.802 119.070 0.000 0.000 2.289 62 H HA -0.160 4.394 4.556 -0.003 0.000 0.296 62 H C 0.869 176.197 175.328 0.000 0.000 1.091 62 H CA 2.084 58.132 56.048 -0.001 0.000 1.274 62 H CB 0.555 30.317 29.762 0.001 0.000 1.364 62 H HN 0.533 nan 8.280 nan 0.000 0.490 63 E N 0.166 120.426 120.200 0.101 0.000 2.427 63 E HA -0.059 4.289 4.350 -0.003 0.000 0.196 63 E C 1.170 177.765 176.600 -0.009 0.000 1.028 63 E CA 0.373 56.797 56.400 0.039 0.000 0.864 63 E CB 0.017 29.772 29.700 0.093 0.000 0.813 63 E HN 0.548 nan 8.360 nan 0.000 0.514 64 D N 0.240 120.636 120.400 -0.007 0.000 2.354 64 D HA -0.037 4.602 4.640 -0.003 0.000 0.209 64 D C 0.541 176.822 176.300 -0.033 0.000 1.015 64 D CA 0.049 54.043 54.000 -0.011 0.000 0.867 64 D CB -0.027 40.776 40.800 0.006 0.000 0.933 64 D HN -0.023 nan 8.370 nan 0.000 0.520 65 N N 1.344 120.005 118.700 -0.066 0.000 2.447 65 N HA -0.025 4.713 4.740 -0.003 0.000 0.263 65 N C 1.310 176.769 175.510 -0.086 0.000 1.226 65 N CA 0.047 53.047 53.050 -0.083 0.000 0.906 65 N CB 0.877 39.288 38.487 -0.127 0.000 1.060 65 N HN 0.094 nan 8.380 nan 0.000 0.468 66 L N 4.306 125.490 121.223 -0.065 0.000 2.187 66 L HA -0.193 4.145 4.340 -0.003 0.000 0.213 66 L C 2.255 179.073 176.870 -0.087 0.000 1.100 66 L CA 0.930 55.733 54.840 -0.063 0.000 0.765 66 L CB -0.275 41.753 42.059 -0.052 0.000 0.904 66 L HN 0.697 nan 8.230 nan 0.000 0.437 67 I N -1.770 118.735 120.570 -0.107 0.000 2.202 67 I HA -0.198 3.971 4.170 -0.003 0.000 0.242 67 I C 2.220 178.261 176.117 -0.127 0.000 1.091 67 I CA 1.367 62.593 61.300 -0.124 0.000 1.368 67 I CB -0.014 37.910 38.000 -0.127 0.000 1.058 67 I HN -0.115 nan 8.210 nan 0.000 0.410 68 V N 1.376 121.195 119.914 -0.159 0.000 2.379 68 V HA -0.154 3.965 4.120 -0.003 0.000 0.245 68 V C 2.753 178.795 176.094 -0.086 0.000 1.044 68 V CA 1.944 64.145 62.300 -0.163 0.000 1.036 68 V CB -0.944 30.681 31.823 -0.330 0.000 0.664 68 V HN 0.398 nan 8.190 nan 0.000 0.453 69 R N 0.168 120.622 120.500 -0.076 0.000 2.081 69 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 69 R C 2.429 178.711 176.300 -0.030 0.000 1.131 69 R CA 1.550 57.626 56.100 -0.040 0.000 0.960 69 R CB -0.571 29.709 30.300 -0.034 0.000 0.856 69 R HN 0.542 nan 8.270 nan 0.000 0.436 70 A N 0.907 123.699 122.820 -0.047 0.000 1.873 70 A HA -0.101 4.217 4.320 -0.003 0.000 0.215 70 A C 2.335 179.900 177.584 -0.031 0.000 1.186 70 A CA 1.654 53.662 52.037 -0.048 0.000 0.616 70 A CB -0.705 18.246 19.000 -0.082 0.000 0.823 70 A HN 0.405 nan 8.150 nan 0.000 0.442 71 A N -0.258 122.542 122.820 -0.033 0.000 1.902 71 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 71 A C 2.262 179.926 177.584 0.134 0.000 1.181 71 A CA 1.487 53.544 52.037 0.034 0.000 0.623 71 A CB -0.469 18.547 19.000 0.027 0.000 0.818 71 A HN 0.531 nan 8.150 nan 0.000 0.443 72 R N -1.226 119.319 120.500 0.074 0.000 2.092 72 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 72 R C 2.084 178.415 176.300 0.052 0.000 1.119 72 R CA 1.313 57.453 56.100 0.066 0.000 0.970 72 R CB -0.537 29.785 30.300 0.036 0.000 0.864 72 R HN 0.486 nan 8.270 nan 0.000 0.440 73 L N 1.132 122.377 121.223 0.036 0.000 2.046 73 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 73 L C 2.059 178.957 176.870 0.046 0.000 1.077 73 L CA 1.462 56.318 54.840 0.028 0.000 0.747 73 L CB -0.607 41.459 42.059 0.011 0.000 0.896 73 L HN 0.104 nan 8.230 nan 0.000 0.432 74 L N -0.771 120.496 121.223 0.073 0.000 2.017 74 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 74 L C 2.501 179.462 176.870 0.152 0.000 1.073 74 L CA 2.241 57.149 54.840 0.113 0.000 0.745 74 L CB -0.674 41.466 42.059 0.135 0.000 0.894 74 L HN 0.427 nan 8.230 nan 0.000 0.432 75 M N -0.313 119.396 119.600 0.182 0.000 2.065 75 M HA -0.287 4.191 4.480 -0.003 0.000 0.259 75 M C 2.308 178.607 176.300 -0.001 0.000 1.069 75 M CA 2.585 57.917 55.300 0.052 0.000 1.110 75 M CB -0.273 32.326 32.600 -0.002 0.000 1.328 75 M HN 0.447 nan 8.290 nan 0.000 0.405 76 K N -1.551 118.857 120.400 0.013 0.000 2.057 76 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 76 K C 1.514 178.115 176.600 0.001 0.000 1.050 76 K CA 1.975 58.261 56.287 -0.002 0.000 0.935 76 K CB -0.725 31.777 32.500 0.003 0.000 0.715 76 K HN 0.258 nan 8.250 nan 0.000 0.439 77 T N 1.380 115.943 114.554 0.015 0.000 2.737 77 T HA -0.055 4.293 4.350 -0.003 0.000 0.265 77 T C 2.178 176.886 174.700 0.013 0.000 1.038 77 T CA 1.432 63.541 62.100 0.014 0.000 1.144 77 T CB -0.369 68.512 68.868 0.021 0.000 0.866 77 T HN 0.475 nan 8.240 nan 0.000 0.434 78 A N 1.732 124.566 122.820 0.023 0.000 1.865 78 A HA 0.067 4.385 4.320 -0.003 0.000 0.217 78 A C 2.678 180.256 177.584 -0.010 0.000 1.191 78 A CA 2.046 54.093 52.037 0.017 0.000 0.623 78 A CB -1.276 17.746 19.000 0.037 0.000 0.826 78 A HN 0.514 nan 8.150 nan 0.000 0.444 79 A N -0.229 122.575 122.820 -0.028 0.000 1.940 79 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 79 A C 1.587 179.154 177.584 -0.027 0.000 1.176 79 A CA 1.938 53.950 52.037 -0.042 0.000 0.631 79 A CB -0.606 18.360 19.000 -0.057 0.000 0.814 79 A HN 0.453 nan 8.150 nan 0.000 0.446 80 D N -0.293 120.097 120.400 -0.017 0.000 2.371 80 D HA -0.007 4.631 4.640 -0.003 0.000 0.221 80 D C 1.212 177.506 176.300 -0.009 0.000 0.986 80 D CA 1.213 55.205 54.000 -0.013 0.000 0.899 80 D CB 0.011 40.806 40.800 -0.009 0.000 0.902 80 D HN 0.549 nan 8.370 nan 0.000 0.530 81 S N -1.896 113.799 115.700 -0.008 0.000 2.855 81 S HA 0.405 4.873 4.470 -0.003 0.000 0.249 81 S C 1.372 175.967 174.600 -0.007 0.000 1.033 81 S CA -0.109 58.088 58.200 -0.005 0.000 1.038 81 S CB 0.650 63.850 63.200 0.001 0.000 0.960 81 S HN 0.155 nan 8.310 nan 0.000 0.548 82 G N 2.039 110.831 108.800 -0.014 0.000 2.249 82 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.273 82 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.273 82 G C 0.472 175.363 174.900 -0.016 0.000 1.036 82 G CA 0.337 45.426 45.100 -0.018 0.000 0.824 82 G HN 0.559 nan 8.290 nan 0.000 0.504 83 R N -1.357 119.135 120.500 -0.012 0.000 2.427 83 R HA 0.411 4.749 4.340 -0.003 0.000 0.262 83 R C 0.292 176.587 176.300 -0.007 0.000 0.943 83 R CA -0.226 55.874 56.100 -0.000 0.000 1.081 83 R CB 0.452 30.761 30.300 0.016 0.000 1.166 83 R HN 0.289 nan 8.270 nan 0.000 0.534 84 L N 1.598 122.795 121.223 -0.044 0.000 2.366 84 L HA 0.467 4.805 4.340 -0.003 0.000 0.266 84 L C -2.497 174.298 176.870 -0.125 0.000 1.010 84 L CA -2.470 52.309 54.840 -0.101 0.000 0.879 84 L CB 1.030 43.001 42.059 -0.147 0.000 1.228 84 L HN -0.138 nan 8.230 nan 0.000 0.439 85 P HA 0.115 nan 4.420 nan 0.000 0.264 85 P C -0.473 176.738 177.300 -0.149 0.000 1.183 85 P CA 0.043 63.081 63.100 -0.103 0.000 0.763 85 P CB 0.096 31.751 31.700 -0.074 0.000 0.807 86 T N 0.334 114.822 114.554 -0.110 0.000 2.937 86 T HA 0.325 4.673 4.350 -0.003 0.000 0.316 86 T C 1.479 176.103 174.700 -0.126 0.000 1.079 86 T CA 0.283 62.315 62.100 -0.114 0.000 1.131 86 T CB 0.227 69.049 68.868 -0.076 0.000 1.000 86 T HN 0.853 nan 8.240 nan 0.000 0.549 87 G N 1.653 110.371 108.800 -0.138 0.000 2.267 87 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.257 87 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.257 87 G C 0.462 175.243 174.900 -0.199 0.000 0.998 87 G CA 0.081 45.104 45.100 -0.128 0.000 0.620 87 G HN 0.985 nan 8.290 nan 0.000 0.529 88 S N 1.458 116.949 115.700 -0.349 0.000 2.737 88 S HA 0.452 4.920 4.470 -0.003 0.000 0.315 88 S C 0.789 175.009 174.600 -0.634 0.000 1.236 88 S CA 0.923 58.706 58.200 -0.695 0.000 1.093 88 S CB 0.493 62.985 63.200 -1.181 0.000 0.832 88 S HN 1.629 nan 8.310 nan 0.000 0.507 89 G N 1.256 109.951 108.800 -0.174 0.000 2.645 89 G HA2 0.805 4.763 3.960 -0.003 0.000 0.292 89 G HA3 0.805 4.763 3.960 -0.003 0.000 0.292 89 G C -1.695 173.476 174.900 0.452 0.000 1.415 89 G CA -0.139 45.045 45.100 0.139 0.000 0.785 89 G HN 0.973 nan 8.290 nan 0.000 0.483 90 A N -0.041 122.974 122.820 0.325 0.000 2.594 90 A HA 0.704 5.022 4.320 -0.003 0.000 0.296 90 A C -1.492 176.165 177.584 0.122 0.000 1.061 90 A CA -0.791 51.376 52.037 0.216 0.000 0.689 90 A CB 1.541 20.632 19.000 0.152 0.000 1.280 90 A HN 0.519 nan 8.150 nan 0.000 0.406 91 N N 0.637 119.387 118.700 0.082 0.000 2.455 91 N HA 0.694 5.432 4.740 -0.003 0.000 0.280 91 N C -0.918 174.611 175.510 0.032 0.000 1.055 91 N CA 0.039 53.124 53.050 0.058 0.000 0.961 91 N CB 0.955 39.472 38.487 0.049 0.000 1.121 91 N HN 0.570 nan 8.380 nan 0.000 0.476 92 I N 0.672 121.255 120.570 0.022 0.000 2.533 92 I HA 0.333 4.502 4.170 -0.003 0.000 0.290 92 I C -0.413 175.702 176.117 -0.003 0.000 1.056 92 I CA -0.531 60.763 61.300 -0.010 0.000 1.057 92 I CB 1.873 39.844 38.000 -0.047 0.000 1.240 92 I HN 0.205 nan 8.210 nan 0.000 0.423 93 S N 6.140 121.836 115.700 -0.007 0.000 2.538 93 S HA 0.631 5.099 4.470 -0.003 0.000 0.288 93 S C -0.789 173.798 174.600 -0.022 0.000 1.108 93 S CA -0.537 57.658 58.200 -0.008 0.000 0.971 93 S CB 2.341 65.541 63.200 0.000 0.000 1.041 93 S HN 0.535 nan 8.310 nan 0.000 0.483 94 I N 2.331 122.882 120.570 -0.032 0.000 2.436 94 I HA 0.377 4.545 4.170 -0.003 0.000 0.289 94 I C -1.308 174.780 176.117 -0.048 0.000 1.010 94 I CA -0.678 60.594 61.300 -0.047 0.000 1.098 94 I CB 1.315 39.278 38.000 -0.062 0.000 1.266 94 I HN 0.554 nan 8.210 nan 0.000 0.434 95 D N 6.986 127.352 120.400 -0.057 0.000 2.393 95 D HA 0.128 4.767 4.640 -0.003 0.000 0.232 95 D C -0.522 175.724 176.300 -0.091 0.000 1.192 95 D CA -0.147 53.813 54.000 -0.067 0.000 0.882 95 D CB 0.656 41.414 40.800 -0.070 0.000 1.038 95 D HN 0.261 nan 8.370 nan 0.000 0.499 96 K N 3.154 123.505 120.400 -0.081 0.000 2.264 96 K HA 0.339 4.657 4.320 -0.003 0.000 0.277 96 K C 0.565 177.105 176.600 -0.100 0.000 1.067 96 K CA -0.311 55.923 56.287 -0.089 0.000 0.900 96 K CB 0.494 32.956 32.500 -0.064 0.000 1.124 96 K HN 0.352 nan 8.250 nan 0.000 0.469 97 R N 3.090 123.502 120.500 -0.147 0.000 2.316 97 R HA 0.262 4.600 4.340 -0.003 0.000 0.201 97 R C 0.059 176.288 176.300 -0.119 0.000 0.888 97 R CA -0.247 55.754 56.100 -0.166 0.000 1.041 97 R CB 0.234 30.341 30.300 -0.322 0.000 1.115 97 R HN 0.358 nan 8.270 nan 0.000 0.559 98 L N 4.136 125.295 121.223 -0.106 0.000 2.380 98 L HA 0.240 4.578 4.340 -0.003 0.000 0.273 98 L C -1.799 175.095 176.870 0.039 0.000 1.138 98 L CA -2.006 52.832 54.840 -0.003 0.000 0.832 98 L CB 0.387 42.442 42.059 -0.007 0.000 1.124 98 L HN -0.111 nan 8.230 nan 0.000 0.454 99 P HA -0.016 nan 4.420 nan 0.000 0.271 99 P C -0.725 176.632 177.300 0.094 0.000 1.244 99 P CA -0.500 62.651 63.100 0.086 0.000 0.793 99 P CB 0.657 32.465 31.700 0.181 0.000 0.984 100 M N 0.852 120.495 119.600 0.071 0.000 2.105 100 M HA 0.401 4.879 4.480 -0.003 0.000 0.350 100 M C 0.795 177.161 176.300 0.110 0.000 1.308 100 M CA 1.347 56.687 55.300 0.067 0.000 1.108 100 M CB -0.505 32.119 32.600 0.039 0.000 1.622 100 M HN 0.831 nan 8.290 nan 0.000 0.468 101 G N 2.899 111.756 108.800 0.095 0.000 2.603 101 G HA2 0.000 3.959 3.960 -0.003 0.000 0.245 101 G HA3 0.000 3.959 3.960 -0.003 0.000 0.245 101 G C 0.686 175.641 174.900 0.091 0.000 1.195 101 G CA -0.016 45.133 45.100 0.082 0.000 0.953 101 G HN 1.752 nan 8.290 nan 0.000 0.566 102 G N -0.927 107.892 108.800 0.033 0.000 2.353 102 G HA2 0.288 4.246 3.960 -0.003 0.000 0.258 102 G HA3 0.288 4.246 3.960 -0.003 0.000 0.258 102 G C 1.822 176.691 174.900 -0.053 0.000 1.013 102 G CA 1.542 46.597 45.100 -0.075 0.000 0.622 102 G HN 3.045 nan 8.290 nan 0.000 0.535 103 G N -0.886 107.921 108.800 0.011 0.000 2.141 103 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.242 103 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.242 103 G C 0.936 175.885 174.900 0.081 0.000 0.982 103 G CA 0.915 46.031 45.100 0.027 0.000 0.662 103 G HN 1.322 nan 8.290 nan 0.000 0.527 104 L N 0.219 121.516 121.223 0.123 0.000 2.509 104 L HA 0.387 4.725 4.340 -0.003 0.000 0.222 104 L C 2.175 179.183 176.870 0.230 0.000 1.123 104 L CA 0.772 55.718 54.840 0.178 0.000 0.856 104 L CB -0.058 42.134 42.059 0.223 0.000 0.985 104 L HN 1.016 nan 8.230 nan 0.000 0.456 105 G N 0.121 109.044 108.800 0.204 0.000 2.176 105 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.252 105 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.252 105 G C 0.935 175.898 174.900 0.106 0.000 1.024 105 G CA 0.233 45.483 45.100 0.249 0.000 0.755 105 G HN 0.453 nan 8.290 nan 0.000 0.507 106 G N 0.263 109.091 108.800 0.046 0.000 2.440 106 G HA2 0.111 4.069 3.960 -0.003 0.000 0.218 106 G HA3 0.111 4.069 3.960 -0.003 0.000 0.218 106 G C 1.834 176.669 174.900 -0.108 0.000 1.154 106 G CA 1.782 46.849 45.100 -0.056 0.000 0.767 106 G HN 1.424 nan 8.290 nan 0.000 0.552 107 G N 0.534 109.309 108.800 -0.042 0.000 2.433 107 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.216 107 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.216 107 G C 2.138 176.996 174.900 -0.070 0.000 1.186 107 G CA 1.420 46.492 45.100 -0.046 0.000 0.779 107 G HN 0.410 nan 8.290 nan 0.000 0.543 108 S N 0.210 115.897 115.700 -0.022 0.000 2.370 108 S HA -0.147 4.322 4.470 -0.003 0.000 0.226 108 S C 2.593 177.071 174.600 -0.203 0.000 1.033 108 S CA 1.484 59.688 58.200 0.007 0.000 1.011 108 S CB -0.351 62.973 63.200 0.207 0.000 0.852 108 S HN 0.423 nan 8.310 nan 0.000 0.457 109 S N 1.642 116.976 115.700 -0.610 0.000 2.356 109 S HA -0.144 4.325 4.470 -0.003 0.000 0.223 109 S C 1.677 175.979 174.600 -0.496 0.000 1.032 109 S CA 1.550 59.078 58.200 -1.119 0.000 1.005 109 S CB -0.660 61.780 63.200 -1.267 0.000 0.867 109 S HN 0.612 nan 8.310 nan 0.000 0.449 110 N N 0.826 119.331 118.700 -0.324 0.000 2.061 110 N HA -0.146 4.592 4.740 -0.003 0.000 0.193 110 N C 2.006 177.404 175.510 -0.187 0.000 1.030 110 N CA 1.197 54.117 53.050 -0.217 0.000 0.856 110 N CB -0.317 38.075 38.487 -0.159 0.000 1.023 110 N HN 0.510 nan 8.380 nan 0.000 0.424 111 A N 1.158 123.886 122.820 -0.154 0.000 1.898 111 A HA 0.058 4.376 4.320 -0.003 0.000 0.216 111 A C 2.356 179.867 177.584 -0.121 0.000 1.181 111 A CA 1.498 53.465 52.037 -0.118 0.000 0.620 111 A CB -0.781 18.177 19.000 -0.070 0.000 0.819 111 A HN 0.345 nan 8.150 nan 0.000 0.442 112 A N -0.842 121.914 122.820 -0.106 0.000 1.865 112 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 112 A C 2.318 179.822 177.584 -0.134 0.000 1.191 112 A CA 2.442 54.442 52.037 -0.061 0.000 0.623 112 A CB -1.456 17.581 19.000 0.061 0.000 0.826 112 A HN 0.410 nan 8.150 nan 0.000 0.444 113 T N -0.344 114.099 114.554 -0.186 0.000 2.720 113 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 113 T C 1.868 176.366 174.700 -0.336 0.000 1.037 113 T CA 1.639 63.602 62.100 -0.228 0.000 1.144 113 T CB -0.427 68.326 68.868 -0.191 0.000 0.864 113 T HN 0.162 nan 8.240 nan 0.000 0.444 114 V N 1.323 121.059 119.914 -0.296 0.000 2.307 114 V HA -0.110 4.008 4.120 -0.003 0.000 0.245 114 V C 2.458 178.328 176.094 -0.374 0.000 1.045 114 V CA 1.454 63.544 62.300 -0.351 0.000 1.024 114 V CB -0.647 31.023 31.823 -0.255 0.000 0.651 114 V HN 0.438 nan 8.190 nan 0.000 0.449 115 L N -0.548 120.519 121.223 -0.259 0.000 2.046 115 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 115 L C 2.449 179.168 176.870 -0.251 0.000 1.077 115 L CA 1.209 55.922 54.840 -0.211 0.000 0.747 115 L CB -0.725 41.265 42.059 -0.115 0.000 0.896 115 L HN 0.184 nan 8.230 nan 0.000 0.432 116 V N -0.131 119.619 119.914 -0.274 0.000 2.307 116 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 116 V C 2.733 178.543 176.094 -0.473 0.000 1.045 116 V CA 1.735 63.866 62.300 -0.281 0.000 1.024 116 V CB -0.820 30.848 31.823 -0.259 0.000 0.651 116 V HN 0.458 nan 8.190 nan 0.000 0.449 117 A N -0.277 122.050 122.820 -0.822 0.000 1.877 117 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 117 A C 2.214 179.267 177.584 -0.885 0.000 1.186 117 A CA 1.820 52.969 52.037 -1.480 0.000 0.620 117 A CB -0.543 17.194 19.000 -2.105 0.000 0.822 117 A HN 0.483 nan 8.150 nan 0.000 0.443 118 L N -0.695 120.066 121.223 -0.771 0.000 2.109 118 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 118 L C 2.481 179.004 176.870 -0.578 0.000 1.086 118 L CA 1.325 55.606 54.840 -0.932 0.000 0.760 118 L CB -0.572 40.730 42.059 -1.261 0.000 0.910 118 L HN 0.524 nan 8.230 nan 0.000 0.437 119 N N 0.013 118.533 118.700 -0.301 0.000 2.094 119 N HA -0.297 4.441 4.740 -0.003 0.000 0.191 119 N C 1.912 177.417 175.510 -0.009 0.000 1.023 119 N CA 1.851 54.859 53.050 -0.071 0.000 0.857 119 N CB -0.077 38.383 38.487 -0.045 0.000 1.013 119 N HN 0.353 nan 8.380 nan 0.000 0.426 120 H N -0.493 118.485 119.070 -0.154 0.000 2.333 120 H HA 0.131 4.685 4.556 -0.003 0.000 0.302 120 H C 1.923 177.244 175.328 -0.013 0.000 1.075 120 H CA 1.703 57.720 56.048 -0.052 0.000 1.348 120 H CB -0.279 29.473 29.762 -0.016 0.000 1.393 120 H HN 0.216 nan 8.280 nan 0.000 0.509 121 L N -1.134 119.998 121.223 -0.151 0.000 2.109 121 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 121 L C 1.696 178.572 176.870 0.010 0.000 1.086 121 L CA 0.446 55.205 54.840 -0.134 0.000 0.760 121 L CB -0.294 41.692 42.059 -0.122 0.000 0.910 121 L HN 0.413 nan 8.230 nan 0.000 0.437 122 W N 0.185 121.439 121.300 -0.076 0.000 3.047 122 W HA 0.055 4.713 4.660 -0.003 0.000 0.250 122 W C 0.777 177.259 176.519 -0.062 0.000 1.314 122 W CA -0.327 56.982 57.345 -0.060 0.000 1.540 122 W CB -0.728 28.701 29.460 -0.052 0.000 1.127 122 W HN 0.310 nan 8.180 nan 0.000 0.679 123 Q N -1.110 118.762 119.800 0.119 0.000 2.452 123 Q HA -0.250 4.088 4.340 -0.003 0.000 0.318 123 Q C 1.062 177.112 176.000 0.085 0.000 1.386 123 Q CA 0.713 56.550 55.803 0.055 0.000 0.872 123 Q CB -2.102 26.648 28.738 0.021 0.000 1.151 123 Q HN 0.245 nan 8.270 nan 0.000 0.417 124 C N -0.999 118.373 119.300 0.121 0.000 2.446 124 C HA 0.044 4.503 4.460 -0.003 0.000 0.279 124 C C 1.909 176.938 174.990 0.064 0.000 1.366 124 C CA 0.717 59.796 59.018 0.101 0.000 1.763 124 C CB -0.855 26.969 27.740 0.139 0.000 1.929 124 C HN 1.009 nan 8.230 nan 0.000 0.509 125 G N 0.088 108.924 108.800 0.061 0.000 2.153 125 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.252 125 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.252 125 G C -0.159 174.769 174.900 0.046 0.000 0.994 125 G CA -0.083 45.047 45.100 0.051 0.000 0.698 125 G HN 0.409 nan 8.290 nan 0.000 0.521 126 L N 1.781 123.032 121.223 0.047 0.000 2.456 126 L HA 0.466 4.805 4.340 -0.003 0.000 0.272 126 L C 1.603 178.496 176.870 0.039 0.000 1.189 126 L CA 0.735 55.598 54.840 0.038 0.000 0.846 126 L CB 0.898 42.978 42.059 0.035 0.000 1.111 126 L HN 0.550 nan 8.230 nan 0.000 0.475 127 S N 2.444 118.164 115.700 0.034 0.000 2.596 127 S HA 0.095 4.563 4.470 -0.003 0.000 0.260 127 S C 1.119 175.741 174.600 0.037 0.000 1.336 127 S CA -0.434 57.787 58.200 0.035 0.000 0.993 127 S CB 0.316 63.533 63.200 0.028 0.000 0.923 127 S HN 0.684 nan 8.310 nan 0.000 0.567 128 M N 0.576 120.202 119.600 0.044 0.000 2.159 128 M HA -0.111 4.368 4.480 -0.003 0.000 0.263 128 M C 1.226 177.545 176.300 0.032 0.000 1.063 128 M CA 1.585 56.914 55.300 0.048 0.000 1.110 128 M CB -0.433 32.201 32.600 0.055 0.000 1.374 128 M HN 0.732 nan 8.290 nan 0.000 0.411 129 D N 0.144 120.558 120.400 0.024 0.000 2.104 129 D HA -0.188 4.450 4.640 -0.003 0.000 0.194 129 D C 1.835 178.144 176.300 0.015 0.000 0.994 129 D CA 1.493 55.503 54.000 0.017 0.000 0.830 129 D CB -0.260 40.549 40.800 0.014 0.000 0.959 129 D HN 0.517 nan 8.370 nan 0.000 0.452 130 E N 0.079 120.289 120.200 0.017 0.000 2.106 130 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 130 E C 2.399 179.007 176.600 0.014 0.000 0.984 130 E CA 0.308 56.717 56.400 0.015 0.000 0.806 130 E CB 0.015 29.726 29.700 0.018 0.000 0.750 130 E HN 0.246 nan 8.360 nan 0.000 0.458 131 L N 0.325 121.558 121.223 0.017 0.000 2.093 131 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 131 L C 2.544 179.421 176.870 0.011 0.000 1.085 131 L CA 0.896 55.742 54.840 0.011 0.000 0.755 131 L CB -0.407 41.659 42.059 0.012 0.000 0.904 131 L HN 0.158 nan 8.230 nan 0.000 0.435 132 A N -0.404 122.425 122.820 0.016 0.000 1.930 132 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 132 A C 2.171 179.758 177.584 0.005 0.000 1.175 132 A CA 1.338 53.382 52.037 0.013 0.000 0.627 132 A CB -0.346 18.660 19.000 0.011 0.000 0.815 132 A HN 0.391 nan 8.150 nan 0.000 0.443 133 E N -0.911 119.292 120.200 0.004 0.000 2.023 133 E HA -0.237 4.111 4.350 -0.003 0.000 0.196 133 E C 2.090 178.689 176.600 -0.003 0.000 1.003 133 E CA 1.529 57.929 56.400 -0.001 0.000 0.809 133 E CB -0.268 29.432 29.700 0.000 0.000 0.755 133 E HN 0.707 nan 8.360 nan 0.000 0.449 134 M N 0.267 119.867 119.600 0.000 0.000 2.108 134 M HA -0.126 4.353 4.480 -0.003 0.000 0.261 134 M C 2.179 178.477 176.300 -0.003 0.000 1.066 134 M CA 2.057 57.356 55.300 -0.001 0.000 1.107 134 M CB -0.282 32.320 32.600 0.002 0.000 1.356 134 M HN 0.135 nan 8.290 nan 0.000 0.406 135 G N 0.445 109.245 108.800 0.000 0.000 2.432 135 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 135 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 135 G C 1.274 176.179 174.900 0.009 0.000 1.135 135 G CA 0.670 45.772 45.100 0.003 0.000 0.767 135 G HN 0.451 nan 8.290 nan 0.000 0.550 136 L N 1.835 123.061 121.223 0.004 0.000 2.201 136 L HA 0.007 4.345 4.340 -0.003 0.000 0.212 136 L C 3.014 179.881 176.870 -0.005 0.000 1.105 136 L CA 2.302 57.144 54.840 0.004 0.000 0.775 136 L CB -0.659 41.397 42.059 -0.005 0.000 0.913 136 L HN 0.348 nan 8.230 nan 0.000 0.440 137 T N -4.110 110.437 114.554 -0.011 0.000 3.072 137 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 137 T C 1.691 176.388 174.700 -0.005 0.000 1.127 137 T CA 1.186 63.276 62.100 -0.016 0.000 1.107 137 T CB -0.309 68.548 68.868 -0.017 0.000 0.910 137 T HN 0.382 nan 8.240 nan 0.000 0.513 138 L N -0.042 121.183 121.223 0.003 0.000 2.316 138 L HA 0.498 4.837 4.340 -0.003 0.000 0.207 138 L C 1.370 178.255 176.870 0.024 0.000 1.070 138 L CA 0.211 55.055 54.840 0.007 0.000 0.820 138 L CB 0.065 42.123 42.059 -0.002 0.000 0.992 138 L HN 0.472 nan 8.230 nan 0.000 0.466 139 G N -1.863 106.960 108.800 0.038 0.000 2.759 139 G HA2 0.470 4.429 3.960 -0.003 0.000 0.297 139 G HA3 0.470 4.429 3.960 -0.003 0.000 0.297 139 G C 0.242 175.194 174.900 0.087 0.000 1.434 139 G CA 0.046 45.187 45.100 0.069 0.000 0.980 139 G HN -0.062 nan 8.290 nan 0.000 0.531 140 A N 0.802 123.696 122.820 0.123 0.000 1.986 140 A HA -0.033 4.286 4.320 -0.003 0.000 0.220 140 A C 1.502 179.159 177.584 0.121 0.000 1.171 140 A CA 2.244 54.370 52.037 0.149 0.000 0.640 140 A CB -0.088 19.040 19.000 0.212 0.000 0.811 140 A HN 0.494 nan 8.150 nan 0.000 0.451 141 D N -0.999 119.474 120.400 0.121 0.000 2.363 141 D HA 0.176 4.814 4.640 -0.003 0.000 0.214 141 D C 1.577 177.889 176.300 0.020 0.000 1.093 141 D CA 0.135 54.142 54.000 0.011 0.000 0.837 141 D CB 0.288 41.161 40.800 0.123 0.000 0.948 141 D HN 0.219 nan 8.370 nan 0.000 0.507 142 V N 1.725 121.695 119.914 0.095 0.000 2.407 142 V HA -0.158 3.961 4.120 -0.003 0.000 0.248 142 V C -0.614 175.523 176.094 0.072 0.000 1.055 142 V CA 1.583 63.965 62.300 0.138 0.000 1.049 142 V CB -1.255 30.612 31.823 0.073 0.000 0.662 142 V HN 0.150 nan 8.190 nan 0.000 0.455 143 P HA -0.124 nan 4.420 nan 0.000 0.217 143 P C 2.049 179.293 177.300 -0.093 0.000 1.150 143 P CA 1.192 64.267 63.100 -0.041 0.000 0.832 143 P CB -0.049 31.616 31.700 -0.057 0.000 0.787 144 V N -1.462 118.280 119.914 -0.287 0.000 2.343 144 V HA -0.238 3.881 4.120 -0.003 0.000 0.247 144 V C 1.986 178.008 176.094 -0.120 0.000 1.051 144 V CA 1.842 63.905 62.300 -0.395 0.000 1.036 144 V CB -1.142 30.054 31.823 -1.045 0.000 0.654 144 V HN -0.101 nan 8.190 nan 0.000 0.451 145 F N -0.230 119.740 119.950 0.033 0.000 2.146 145 F HA -0.091 4.435 4.527 -0.002 0.000 0.298 145 F C 2.375 178.214 175.800 0.066 0.000 1.096 145 F CA 1.862 59.918 58.000 0.092 0.000 1.275 145 F CB -1.044 37.969 39.000 0.021 0.000 1.008 145 F HN 0.002 nan 8.300 nan 0.000 0.480 146 V N 0.159 120.206 119.914 0.222 0.000 2.343 146 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 146 V C 2.391 178.634 176.094 0.248 0.000 1.051 146 V CA 1.910 64.318 62.300 0.179 0.000 1.036 146 V CB -0.528 31.351 31.823 0.092 0.000 0.654 146 V HN 0.260 nan 8.190 nan 0.000 0.451 147 R N -0.456 120.116 120.500 0.119 0.000 2.119 147 R HA 0.119 4.457 4.340 -0.003 0.000 0.222 147 R C 1.832 178.039 176.300 -0.155 0.000 1.088 147 R CA 0.896 57.003 56.100 0.012 0.000 0.984 147 R CB -0.158 30.143 30.300 0.002 0.000 0.884 147 R HN 0.614 nan 8.270 nan 0.000 0.447 148 G N 0.233 109.044 108.800 0.019 0.000 2.157 148 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.239 148 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.239 148 G C -0.207 174.810 174.900 0.196 0.000 0.982 148 G CA 0.022 45.098 45.100 -0.039 0.000 0.650 148 G HN 0.452 nan 8.290 nan 0.000 0.527 149 H N 0.276 119.486 119.070 0.234 0.000 2.690 149 H HA 0.704 5.259 4.556 -0.003 0.000 0.368 149 H C 0.545 175.915 175.328 0.071 0.000 1.150 149 H CA 0.099 56.283 56.048 0.226 0.000 1.174 149 H CB 1.721 31.516 29.762 0.054 0.000 1.684 149 H HN 0.603 nan 8.280 nan 0.000 0.538 150 A N 2.202 124.924 122.820 -0.163 0.000 2.565 150 A HA 0.455 4.773 4.320 -0.003 0.000 0.237 150 A C -0.267 177.379 177.584 0.103 0.000 1.053 150 A CA 0.781 52.699 52.037 -0.199 0.000 0.755 150 A CB -0.387 18.508 19.000 -0.175 0.000 0.980 150 A HN 0.796 nan 8.150 nan 0.000 0.506 151 A N 1.594 124.418 122.820 0.007 0.000 2.566 151 A HA 0.561 4.880 4.320 -0.003 0.000 0.297 151 A C -1.008 176.658 177.584 0.136 0.000 1.059 151 A CA -0.524 51.566 52.037 0.089 0.000 0.691 151 A CB 0.679 19.701 19.000 0.036 0.000 1.282 151 A HN 1.550 nan 8.150 nan 0.000 0.401 152 F N 2.558 122.513 119.950 0.007 0.000 2.411 152 F HA 0.661 5.187 4.527 -0.003 0.000 0.355 152 F C 0.328 176.165 175.800 0.063 0.000 1.117 152 F CA -0.442 57.558 58.000 0.001 0.000 1.139 152 F CB 0.900 39.932 39.000 0.054 0.000 1.120 152 F HN 0.833 nan 8.300 nan 0.000 0.493 153 A N 6.586 129.147 122.820 -0.431 0.000 2.304 153 A HA 0.686 5.005 4.320 -0.003 0.000 0.323 153 A C -0.616 176.656 177.584 -0.520 0.000 1.195 153 A CA -0.359 51.500 52.037 -0.296 0.000 0.826 153 A CB 0.695 19.756 19.000 0.101 0.000 1.184 153 A HN 0.903 nan 8.150 nan 0.000 0.496 154 E N 1.588 121.585 120.200 -0.337 0.000 2.334 154 E HA 0.728 5.076 4.350 -0.003 0.000 0.200 154 E C 0.691 177.254 176.600 -0.063 0.000 0.855 154 E CA -0.643 55.632 56.400 -0.209 0.000 0.882 154 E CB -0.124 29.448 29.700 -0.212 0.000 1.993 154 E HN 1.834 nan 8.360 nan 0.000 0.412 155 G N 0.075 108.866 108.800 -0.014 0.000 2.583 155 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.292 155 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.292 155 G C 0.684 175.619 174.900 0.058 0.000 1.203 155 G CA 1.272 46.386 45.100 0.023 0.000 0.987 155 G HN 1.327 nan 8.290 nan 0.000 0.554 156 V N -1.912 118.051 119.914 0.083 0.000 3.039 156 V HA 0.660 4.778 4.120 -0.003 0.000 0.369 156 V C 1.615 177.801 176.094 0.154 0.000 1.344 156 V CA 1.054 63.462 62.300 0.180 0.000 1.270 156 V CB -0.391 31.514 31.823 0.137 0.000 1.284 156 V HN 2.914 nan 8.190 nan 0.000 0.518 157 G N 1.464 110.318 108.800 0.089 0.000 2.175 157 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.244 157 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.244 157 G C 0.814 175.728 174.900 0.023 0.000 0.982 157 G CA 0.502 45.644 45.100 0.070 0.000 0.641 157 G HN 0.791 nan 8.290 nan 0.000 0.527 158 E N 0.262 120.471 120.200 0.014 0.000 2.415 158 E HA 0.133 4.481 4.350 -0.003 0.000 0.197 158 E C 0.850 177.446 176.600 -0.006 0.000 1.007 158 E CA 0.056 56.456 56.400 -0.000 0.000 0.890 158 E CB 0.111 29.812 29.700 0.002 0.000 0.891 158 E HN 0.386 nan 8.360 nan 0.000 0.496 159 I N 2.711 123.275 120.570 -0.009 0.000 2.308 159 I HA 0.252 4.420 4.170 -0.003 0.000 0.293 159 I C -0.502 175.602 176.117 -0.023 0.000 1.078 159 I CA -0.833 60.463 61.300 -0.007 0.000 1.292 159 I CB 0.281 38.281 38.000 -0.001 0.000 1.423 159 I HN -0.011 nan 8.210 nan 0.000 0.493 160 L N 6.513 127.734 121.223 -0.003 0.000 2.349 160 L HA 0.469 4.808 4.340 -0.003 0.000 0.278 160 L C 0.272 177.170 176.870 0.047 0.000 0.996 160 L CA -0.080 54.763 54.840 0.005 0.000 0.825 160 L CB 1.963 44.011 42.059 -0.019 0.000 1.243 160 L HN 0.421 nan 8.230 nan 0.000 0.412 161 T N 4.065 118.683 114.554 0.108 0.000 2.786 161 T HA 0.495 4.843 4.350 -0.003 0.000 0.283 161 T C -2.571 172.195 174.700 0.110 0.000 0.992 161 T CA -1.390 60.782 62.100 0.120 0.000 0.954 161 T CB 1.547 70.531 68.868 0.194 0.000 0.934 161 T HN 0.197 nan 8.240 nan 0.000 0.440 162 P HA 0.313 nan 4.420 nan 0.000 0.269 162 P C -0.692 176.634 177.300 0.044 0.000 1.209 162 P CA -0.289 62.812 63.100 0.001 0.000 0.776 162 P CB 0.679 32.223 31.700 -0.260 0.000 0.876 163 V N 2.061 122.052 119.914 0.128 0.000 3.181 163 V HA 0.388 4.506 4.120 -0.003 0.000 0.308 163 V C -1.356 174.861 176.094 0.204 0.000 1.214 163 V CA -0.616 61.758 62.300 0.123 0.000 1.053 163 V CB 2.700 34.591 31.823 0.113 0.000 1.069 163 V HN 0.401 nan 8.190 nan 0.000 0.441 164 D N 3.709 124.206 120.400 0.161 0.000 2.502 164 D HA 0.327 4.965 4.640 -0.003 0.000 0.301 164 D C -2.588 173.781 176.300 0.114 0.000 1.202 164 D CA -0.761 53.338 54.000 0.165 0.000 0.878 164 D CB 1.350 42.245 40.800 0.158 0.000 1.062 164 D HN 0.434 nan 8.370 nan 0.000 0.499 165 P HA 0.238 nan 4.420 nan 0.000 0.274 165 P C -2.713 174.647 177.300 0.099 0.000 1.256 165 P CA -1.387 61.790 63.100 0.129 0.000 0.795 165 P CB -0.183 31.613 31.700 0.160 0.000 1.038 166 P HA 0.032 nan 4.420 nan 0.000 0.261 166 P C -0.221 177.111 177.300 0.053 0.000 1.183 166 P CA 0.671 63.809 63.100 0.064 0.000 0.761 166 P CB -0.007 31.723 31.700 0.051 0.000 0.785 167 E N 3.634 123.845 120.200 0.017 0.000 1.979 167 E HA 0.057 4.406 4.350 -0.003 0.000 0.285 167 E C 0.233 176.764 176.600 -0.115 0.000 1.188 167 E CA -0.349 56.032 56.400 -0.031 0.000 1.214 167 E CB 0.141 29.818 29.700 -0.038 0.000 1.210 167 E HN 0.289 nan 8.360 nan 0.000 0.477 168 K N 0.748 121.042 120.400 -0.177 0.000 2.120 168 K HA 0.187 4.506 4.320 -0.003 0.000 0.245 168 K C -0.081 176.178 176.600 -0.568 0.000 1.024 168 K CA -0.179 55.920 56.287 -0.313 0.000 0.906 168 K CB 0.643 32.875 32.500 -0.446 0.000 1.051 168 K HN 0.194 nan 8.250 nan 0.000 0.491 169 W N 0.568 121.656 121.300 -0.352 0.000 2.438 169 W HA 0.260 4.919 4.660 -0.003 0.000 0.324 169 W C -0.445 175.888 176.519 -0.309 0.000 1.119 169 W CA -0.133 57.070 57.345 -0.237 0.000 1.221 169 W CB 0.542 29.974 29.460 -0.047 0.000 1.253 169 W HN 0.342 nan 8.180 nan 0.000 0.555 170 Y N 2.716 123.228 120.300 0.354 0.000 2.409 170 Y HA 0.469 5.017 4.550 -0.003 0.000 0.343 170 Y C -0.304 175.732 175.900 0.227 0.000 0.973 170 Y CA -1.332 56.950 58.100 0.304 0.000 1.064 170 Y CB 1.371 39.911 38.460 0.133 0.000 1.207 170 Y HN 0.171 nan 8.280 nan 0.000 0.452 171 L N 4.279 125.761 121.223 0.430 0.000 2.255 171 L HA 0.584 4.922 4.340 -0.003 0.000 0.289 171 L C -1.281 175.623 176.870 0.057 0.000 1.046 171 L CA -0.701 54.239 54.840 0.167 0.000 0.816 171 L CB 0.246 42.435 42.059 0.217 0.000 1.197 171 L HN 0.485 nan 8.230 nan 0.000 0.427 172 V N 5.472 125.200 119.914 -0.308 0.000 2.348 172 V HA 0.540 4.658 4.120 -0.003 0.000 0.270 172 V C 0.545 176.409 176.094 -0.385 0.000 1.037 172 V CA -0.384 61.665 62.300 -0.417 0.000 0.872 172 V CB 0.964 32.215 31.823 -0.953 0.000 1.002 172 V HN 0.849 nan 8.190 nan 0.000 0.464 173 A N 3.510 126.263 122.820 -0.112 0.000 2.324 173 A HA 0.692 5.011 4.320 -0.003 0.000 0.330 173 A C -0.575 177.040 177.584 0.052 0.000 1.165 173 A CA -0.534 51.486 52.037 -0.029 0.000 0.813 173 A CB 0.493 19.495 19.000 0.004 0.000 1.197 173 A HN 0.993 nan 8.150 nan 0.000 0.484 174 H N 2.523 121.612 119.070 0.032 0.000 2.697 174 H HA 0.452 5.007 4.556 -0.003 0.000 0.270 174 H C -2.677 172.693 175.328 0.071 0.000 1.188 174 H CA -1.895 54.192 56.048 0.064 0.000 1.322 174 H CB 0.609 30.431 29.762 0.100 0.000 1.405 174 H HN 0.405 nan 8.280 nan 0.000 0.502 175 P HA 0.024 nan 4.420 nan 0.000 0.266 175 P C 0.561 178.010 177.300 0.247 0.000 1.195 175 P CA 0.064 63.269 63.100 0.175 0.000 0.768 175 P CB 0.796 32.543 31.700 0.079 0.000 0.838 176 G N 1.651 110.575 108.800 0.207 0.000 3.102 176 G HA2 0.369 4.327 3.960 -0.003 0.000 0.264 176 G HA3 0.369 4.327 3.960 -0.003 0.000 0.264 176 G C -0.590 174.385 174.900 0.125 0.000 0.788 176 G CA 0.136 45.338 45.100 0.170 0.000 2.029 176 G HN 0.485 nan 8.290 nan 0.000 0.608 177 V N 0.056 120.042 119.914 0.120 0.000 3.077 177 V HA 0.654 4.772 4.120 -0.003 0.000 0.299 177 V C -0.703 175.391 176.094 0.001 0.000 1.276 177 V CA -0.828 61.511 62.300 0.064 0.000 0.993 177 V CB 2.351 34.212 31.823 0.064 0.000 1.076 177 V HN 0.329 nan 8.190 nan 0.000 0.434 178 S N 5.678 121.377 115.700 -0.002 0.000 2.457 178 S HA 0.704 5.172 4.470 -0.003 0.000 0.289 178 S C -0.593 173.908 174.600 -0.165 0.000 1.163 178 S CA -0.495 57.685 58.200 -0.033 0.000 1.078 178 S CB 0.306 63.523 63.200 0.029 0.000 0.987 178 S HN 0.524 nan 8.310 nan 0.000 0.482 179 I N 6.732 127.157 120.570 -0.241 0.000 2.464 179 I HA 0.307 4.475 4.170 -0.003 0.000 0.277 179 I C -2.360 173.675 176.117 -0.137 0.000 1.040 179 I CA -2.165 58.942 61.300 -0.320 0.000 1.153 179 I CB 1.540 39.208 38.000 -0.554 0.000 1.274 179 I HN 0.408 nan 8.210 nan 0.000 0.469 180 P HA 0.147 nan 4.420 nan 0.000 0.271 180 P C 0.962 178.247 177.300 -0.026 0.000 1.216 180 P CA -0.061 63.035 63.100 -0.007 0.000 0.771 180 P CB 0.824 32.546 31.700 0.036 0.000 0.864 181 T N 4.004 118.545 114.554 -0.022 0.000 2.699 181 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 181 T C -0.857 173.825 174.700 -0.031 0.000 1.036 181 T CA 2.054 64.105 62.100 -0.081 0.000 1.147 181 T CB -1.619 67.274 68.868 0.042 0.000 0.862 181 T HN 0.513 nan 8.240 nan 0.000 0.446 182 P HA -0.027 nan 4.420 nan 0.000 0.218 182 P C 1.606 178.981 177.300 0.125 0.000 1.148 182 P CA 0.520 63.735 63.100 0.191 0.000 0.822 182 P CB -0.224 31.570 31.700 0.157 0.000 0.784 183 V N -0.207 119.750 119.914 0.072 0.000 2.332 183 V HA -0.232 3.887 4.120 -0.003 0.000 0.248 183 V C 2.304 178.433 176.094 0.058 0.000 1.055 183 V CA 1.594 63.945 62.300 0.085 0.000 1.038 183 V CB -0.954 30.946 31.823 0.127 0.000 0.651 183 V HN 0.070 nan 8.190 nan 0.000 0.450 184 I N -1.128 119.413 120.570 -0.048 0.000 2.286 184 I HA -0.116 4.052 4.170 -0.003 0.000 0.245 184 I C 2.289 178.348 176.117 -0.096 0.000 1.104 184 I CA 1.690 62.913 61.300 -0.129 0.000 1.397 184 I CB -1.043 36.757 38.000 -0.334 0.000 1.072 184 I HN 0.255 nan 8.210 nan 0.000 0.417 185 F N 1.628 121.559 119.950 -0.031 0.000 2.502 185 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 185 F C 2.244 178.086 175.800 0.071 0.000 1.111 185 F CA 0.858 58.810 58.000 -0.081 0.000 1.445 185 F CB -0.665 38.311 39.000 -0.041 0.000 1.081 185 F HN 0.075 nan 8.300 nan 0.000 0.558 186 K N -0.463 120.077 120.400 0.234 0.000 2.426 186 K HA -0.034 4.285 4.320 -0.003 0.000 0.193 186 K C 0.476 177.152 176.600 0.127 0.000 1.028 186 K CA 0.014 56.408 56.287 0.179 0.000 1.047 186 K CB 0.021 32.604 32.500 0.138 0.000 0.821 186 K HN 0.072 nan 8.250 nan 0.000 0.513 187 D N 1.847 122.310 120.400 0.104 0.000 2.425 187 D HA -0.001 4.637 4.640 -0.003 0.000 0.247 187 D C -1.655 174.690 176.300 0.075 0.000 1.147 187 D CA -1.498 52.544 54.000 0.070 0.000 0.879 187 D CB 1.449 42.277 40.800 0.047 0.000 1.179 187 D HN -0.045 nan 8.370 nan 0.000 0.456 188 P HA -0.064 nan 4.420 nan 0.000 0.223 188 P C 0.490 177.820 177.300 0.049 0.000 1.151 188 P CA 0.904 64.037 63.100 0.055 0.000 0.787 188 P CB 0.342 32.066 31.700 0.039 0.000 0.788 189 E N -0.827 119.396 120.200 0.039 0.000 2.478 189 E HA 0.042 4.391 4.350 -0.003 0.000 0.194 189 E C 0.518 177.142 176.600 0.039 0.000 1.045 189 E CA -0.487 55.933 56.400 0.033 0.000 0.868 189 E CB -0.228 29.485 29.700 0.021 0.000 0.885 189 E HN 0.104 nan 8.360 nan 0.000 0.505 190 L N 2.657 123.909 121.223 0.048 0.000 2.601 190 L HA 0.041 4.380 4.340 -0.003 0.000 0.277 190 L C -2.362 174.544 176.870 0.060 0.000 1.219 190 L CA -1.258 53.610 54.840 0.047 0.000 0.915 190 L CB 0.210 42.300 42.059 0.052 0.000 1.160 190 L HN -0.208 nan 8.230 nan 0.000 0.494 191 P HA 0.125 nan 4.420 nan 0.000 0.264 191 P C -0.795 176.555 177.300 0.084 0.000 1.193 191 P CA 0.358 63.496 63.100 0.063 0.000 0.763 191 P CB 0.364 32.102 31.700 0.063 0.000 0.810 192 R N 2.533 123.086 120.500 0.090 0.000 2.582 192 R HA 0.149 4.487 4.340 -0.003 0.000 0.453 192 R C 0.116 176.463 176.300 0.078 0.000 0.969 192 R CA -0.098 56.072 56.100 0.116 0.000 1.113 192 R CB 0.054 30.445 30.300 0.153 0.000 1.507 192 R HN 0.443 nan 8.270 nan 0.000 0.587 193 N N -0.957 117.779 118.700 0.059 0.000 2.381 193 N HA -0.005 4.734 4.740 -0.003 0.000 0.257 193 N C -0.747 174.778 175.510 0.025 0.000 1.409 193 N CA -0.360 52.712 53.050 0.038 0.000 0.836 193 N CB 0.397 38.901 38.487 0.028 0.000 1.384 193 N HN -0.233 nan 8.380 nan 0.000 0.490 194 T N 2.969 117.544 114.554 0.035 0.000 2.888 194 T HA 0.238 4.586 4.350 -0.003 0.000 0.301 194 T C -2.518 172.173 174.700 -0.015 0.000 1.001 194 T CA -0.279 61.823 62.100 0.004 0.000 1.147 194 T CB 0.852 69.741 68.868 0.035 0.000 0.931 194 T HN 0.125 nan 8.240 nan 0.000 0.541 195 P HA 0.105 nan 4.420 nan 0.000 0.267 195 P C -0.049 177.225 177.300 -0.043 0.000 1.205 195 P CA -0.260 62.813 63.100 -0.044 0.000 0.765 195 P CB 0.413 32.075 31.700 -0.063 0.000 0.828 196 K N 4.386 124.785 120.400 -0.003 0.000 2.447 196 K HA 0.084 4.402 4.320 -0.003 0.000 0.281 196 K C -0.031 176.572 176.600 0.005 0.000 1.031 196 K CA 0.337 56.640 56.287 0.027 0.000 1.019 196 K CB 0.250 32.777 32.500 0.046 0.000 0.918 196 K HN 0.411 nan 8.250 nan 0.000 0.476 197 R N 1.327 121.835 120.500 0.014 0.000 2.836 197 R HA 0.205 4.543 4.340 -0.003 0.000 0.269 197 R C -0.695 175.603 176.300 -0.003 0.000 1.010 197 R CA -0.862 55.220 56.100 -0.030 0.000 0.930 197 R CB 1.843 32.073 30.300 -0.116 0.000 1.218 197 R HN 0.800 nan 8.270 nan 0.000 0.473 198 S N 0.356 116.028 115.700 -0.045 0.000 2.593 198 S HA 0.070 4.538 4.470 -0.003 0.000 0.269 198 S C 1.131 175.613 174.600 -0.196 0.000 1.334 198 S CA -0.568 57.592 58.200 -0.067 0.000 1.015 198 S CB 0.774 63.943 63.200 -0.052 0.000 0.912 198 S HN 0.632 nan 8.310 nan 0.000 0.541 199 I N 1.216 121.592 120.570 -0.324 0.000 2.361 199 I HA -0.093 4.075 4.170 -0.003 0.000 0.251 199 I C 1.963 177.945 176.117 -0.224 0.000 1.133 199 I CA 1.596 62.584 61.300 -0.521 0.000 1.413 199 I CB -0.811 36.850 38.000 -0.565 0.000 1.073 199 I HN 0.803 nan 8.210 nan 0.000 0.424 200 E N -0.227 119.894 120.200 -0.132 0.000 2.072 200 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 200 E C 2.176 178.738 176.600 -0.062 0.000 0.985 200 E CA 1.903 58.262 56.400 -0.068 0.000 0.801 200 E CB -0.608 29.065 29.700 -0.045 0.000 0.750 200 E HN 0.466 nan 8.360 nan 0.000 0.452 201 T N 0.875 115.376 114.554 -0.088 0.000 2.701 201 T HA -0.071 4.277 4.350 -0.003 0.000 0.263 201 T C 1.932 176.569 174.700 -0.106 0.000 1.040 201 T CA 1.001 63.047 62.100 -0.089 0.000 1.147 201 T CB -0.336 68.470 68.868 -0.103 0.000 0.865 201 T HN 0.037 nan 8.240 nan 0.000 0.426 202 L N 0.562 121.680 121.223 -0.174 0.000 2.046 202 L HA -0.012 4.327 4.340 -0.003 0.000 0.208 202 L C 2.525 179.385 176.870 -0.016 0.000 1.077 202 L CA 1.066 55.749 54.840 -0.263 0.000 0.747 202 L CB -0.717 41.035 42.059 -0.511 0.000 0.896 202 L HN 0.203 nan 8.230 nan 0.000 0.432 203 L N -0.279 120.996 121.223 0.087 0.000 2.191 203 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 203 L C 2.318 179.330 176.870 0.237 0.000 1.103 203 L CA 1.298 56.314 54.840 0.294 0.000 0.769 203 L CB -0.334 41.828 42.059 0.172 0.000 0.908 203 L HN 0.276 nan 8.230 nan 0.000 0.438 204 K N -1.347 119.114 120.400 0.101 0.000 2.393 204 K HA 0.122 4.440 4.320 -0.003 0.000 0.193 204 K C 0.594 177.213 176.600 0.032 0.000 1.026 204 K CA -0.179 56.134 56.287 0.044 0.000 1.064 204 K CB 0.328 32.833 32.500 0.009 0.000 0.833 204 K HN 0.273 nan 8.250 nan 0.000 0.521 205 C N 1.789 121.130 119.300 0.068 0.000 2.403 205 C HA 0.134 4.592 4.460 -0.003 0.000 0.361 205 C C 0.862 175.926 174.990 0.124 0.000 1.274 205 C CA -0.943 58.106 59.018 0.052 0.000 2.433 205 C CB 0.764 28.498 27.740 -0.010 0.000 2.323 205 C HN 0.454 nan 8.230 nan 0.000 0.614 206 E N 0.739 120.991 120.200 0.088 0.000 2.414 206 E HA 0.059 4.407 4.350 -0.003 0.000 0.263 206 E C -1.160 175.650 176.600 0.351 0.000 1.000 206 E CA 0.028 56.501 56.400 0.122 0.000 0.914 206 E CB 0.290 30.031 29.700 0.069 0.000 0.948 206 E HN 0.375 nan 8.360 nan 0.000 0.444 207 F N 3.151 123.176 119.950 0.124 0.000 2.410 207 F HA 0.257 4.782 4.527 -0.003 0.000 0.348 207 F C 0.639 176.535 175.800 0.159 0.000 1.106 207 F CA -0.759 57.363 58.000 0.203 0.000 1.163 207 F CB 1.131 40.278 39.000 0.245 0.000 1.129 207 F HN 0.517 nan 8.300 nan 0.000 0.516 208 S N 2.386 118.279 115.700 0.322 0.000 2.638 208 S HA 0.550 5.018 4.470 -0.003 0.000 0.274 208 S C -1.336 173.255 174.600 -0.015 0.000 1.157 208 S CA -1.049 57.251 58.200 0.167 0.000 0.826 208 S CB 2.445 65.767 63.200 0.202 0.000 1.139 208 S HN 0.460 nan 8.310 nan 0.000 0.474 209 N N 0.351 119.038 118.700 -0.021 0.000 2.443 209 N HA 0.341 5.079 4.740 -0.003 0.000 0.269 209 N C -0.355 175.138 175.510 -0.028 0.000 0.985 209 N CA -0.442 52.558 53.050 -0.084 0.000 0.921 209 N CB 1.517 39.962 38.487 -0.070 0.000 1.195 209 N HN 0.614 nan 8.380 nan 0.000 0.492 210 D N 1.872 122.266 120.400 -0.011 0.000 2.263 210 D HA -0.073 4.565 4.640 -0.003 0.000 0.208 210 D C 1.251 177.554 176.300 0.004 0.000 0.971 210 D CA 0.911 54.937 54.000 0.044 0.000 0.867 210 D CB 0.118 40.974 40.800 0.092 0.000 0.929 210 D HN 0.549 nan 8.370 nan 0.000 0.492 211 C N 0.273 119.550 119.300 -0.038 0.000 2.481 211 C HA 0.016 4.474 4.460 -0.003 0.000 0.275 211 C C 2.470 177.430 174.990 -0.050 0.000 1.419 211 C CA -0.338 58.638 59.018 -0.071 0.000 1.773 211 C CB -0.635 27.020 27.740 -0.142 0.000 1.862 211 C HN 0.405 nan 8.230 nan 0.000 0.530 212 E N 1.024 121.202 120.200 -0.036 0.000 2.051 212 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 212 E C 2.206 178.803 176.600 -0.004 0.000 0.991 212 E CA 1.527 57.910 56.400 -0.028 0.000 0.799 212 E CB -0.150 29.531 29.700 -0.031 0.000 0.748 212 E HN 0.383 nan 8.360 nan 0.000 0.449 213 V N 0.998 120.915 119.914 0.005 0.000 2.332 213 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 213 V C 2.141 178.247 176.094 0.019 0.000 1.055 213 V CA 1.587 63.895 62.300 0.013 0.000 1.038 213 V CB -0.364 31.469 31.823 0.016 0.000 0.651 213 V HN 0.341 nan 8.190 nan 0.000 0.450 214 I N 0.736 121.316 120.570 0.017 0.000 2.142 214 I HA -0.167 4.001 4.170 -0.003 0.000 0.240 214 I C 2.828 178.988 176.117 0.072 0.000 1.078 214 I CA 2.059 63.376 61.300 0.029 0.000 1.343 214 I CB -1.919 36.090 38.000 0.016 0.000 1.046 214 I HN 0.418 nan 8.210 nan 0.000 0.405 215 A N 0.452 123.315 122.820 0.073 0.000 1.933 215 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 215 A C 2.534 180.231 177.584 0.188 0.000 1.175 215 A CA 1.749 53.880 52.037 0.155 0.000 0.628 215 A CB -0.682 18.326 19.000 0.012 0.000 0.814 215 A HN 0.362 nan 8.150 nan 0.000 0.444 216 R N -0.419 120.136 120.500 0.091 0.000 2.096 216 R HA -0.113 4.225 4.340 -0.003 0.000 0.235 216 R C 2.239 178.581 176.300 0.070 0.000 1.127 216 R CA 1.833 57.979 56.100 0.078 0.000 0.968 216 R CB -0.198 30.127 30.300 0.042 0.000 0.861 216 R HN 0.525 nan 8.270 nan 0.000 0.440 217 K N -0.431 119.997 120.400 0.047 0.000 2.076 217 K HA -0.049 4.269 4.320 -0.003 0.000 0.204 217 K C 1.979 178.558 176.600 -0.036 0.000 1.051 217 K CA 0.851 57.143 56.287 0.008 0.000 0.949 217 K CB 0.200 32.700 32.500 0.000 0.000 0.726 217 K HN 0.038 nan 8.250 nan 0.000 0.443 218 R N -0.347 120.122 120.500 -0.052 0.000 2.153 218 R HA 0.032 4.370 4.340 -0.003 0.000 0.218 218 R C 0.116 176.089 176.300 -0.544 0.000 1.072 218 R CA 0.720 56.641 56.100 -0.299 0.000 0.990 218 R CB -0.046 30.034 30.300 -0.366 0.000 0.889 218 R HN 0.064 nan 8.270 nan 0.000 0.452 219 F N 0.189 120.130 119.950 -0.016 0.000 2.513 219 F HA 0.421 4.946 4.527 -0.003 0.000 0.358 219 F C 1.256 177.048 175.800 -0.013 0.000 1.118 219 F CA -0.820 57.172 58.000 -0.014 0.000 1.037 219 F CB 1.398 40.390 39.000 -0.014 0.000 1.276 219 F HN -0.318 nan 8.300 nan 0.000 0.446 220 R N 1.066 121.620 120.500 0.090 0.000 2.117 220 R HA -0.202 4.137 4.340 -0.003 0.000 0.243 220 R C 1.228 177.559 176.300 0.052 0.000 1.143 220 R CA 1.815 57.941 56.100 0.043 0.000 0.968 220 R CB -0.040 30.258 30.300 -0.004 0.000 0.863 220 R HN 0.614 nan 8.270 nan 0.000 0.444 221 E N -0.003 120.247 120.200 0.084 0.000 2.110 221 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 221 E C 1.982 178.639 176.600 0.096 0.000 0.988 221 E CA 1.083 57.520 56.400 0.062 0.000 0.804 221 E CB -0.060 29.690 29.700 0.084 0.000 0.745 221 E HN 0.082 nan 8.360 nan 0.000 0.458 222 V N 1.173 121.152 119.914 0.109 0.000 2.379 222 V HA -0.232 3.886 4.120 -0.003 0.000 0.245 222 V C 2.012 178.164 176.094 0.097 0.000 1.044 222 V CA 1.948 64.299 62.300 0.086 0.000 1.036 222 V CB -0.511 31.351 31.823 0.065 0.000 0.664 222 V HN 0.263 nan 8.190 nan 0.000 0.453 223 D N 0.585 121.041 120.400 0.093 0.000 2.123 223 D HA -0.166 4.472 4.640 -0.003 0.000 0.196 223 D C 2.095 178.461 176.300 0.110 0.000 0.992 223 D CA 1.658 55.707 54.000 0.082 0.000 0.833 223 D CB -0.120 40.715 40.800 0.058 0.000 0.954 223 D HN 0.361 nan 8.370 nan 0.000 0.455 224 A N -0.172 122.709 122.820 0.101 0.000 1.877 224 A HA -0.102 4.216 4.320 -0.003 0.000 0.216 224 A C 2.574 180.371 177.584 0.355 0.000 1.186 224 A CA 1.657 53.774 52.037 0.132 0.000 0.620 224 A CB -0.896 18.052 19.000 -0.087 0.000 0.822 224 A HN 0.212 nan 8.150 nan 0.000 0.443 225 V N -0.093 120.034 119.914 0.356 0.000 2.343 225 V HA -0.237 3.882 4.120 -0.003 0.000 0.247 225 V C 2.573 178.856 176.094 0.315 0.000 1.051 225 V CA 1.898 64.443 62.300 0.409 0.000 1.036 225 V CB -0.668 31.317 31.823 0.271 0.000 0.654 225 V HN 0.561 nan 8.190 nan 0.000 0.451 226 L N -0.388 120.956 121.223 0.200 0.000 2.017 226 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 226 L C 2.651 179.618 176.870 0.162 0.000 1.073 226 L CA 1.782 56.703 54.840 0.134 0.000 0.745 226 L CB -0.462 41.636 42.059 0.065 0.000 0.894 226 L HN 0.325 nan 8.230 nan 0.000 0.432 227 S N -1.274 114.536 115.700 0.184 0.000 2.370 227 S HA -0.254 4.214 4.470 -0.003 0.000 0.226 227 S C 1.470 176.198 174.600 0.213 0.000 1.033 227 S CA 1.501 59.798 58.200 0.162 0.000 1.011 227 S CB -0.470 62.824 63.200 0.157 0.000 0.852 227 S HN 0.518 nan 8.310 nan 0.000 0.457 228 W N 1.985 123.399 121.300 0.189 0.000 2.355 228 W HA -0.017 4.642 4.660 -0.003 0.000 0.309 228 W C 1.763 178.427 176.519 0.241 0.000 1.206 228 W CA 1.068 58.549 57.345 0.227 0.000 1.284 228 W CB -0.353 29.265 29.460 0.263 0.000 1.145 228 W HN 0.190 nan 8.180 nan 0.000 0.502 229 L N -0.151 121.335 121.223 0.438 0.000 2.109 229 L HA -0.169 4.170 4.340 -0.003 0.000 0.207 229 L C 2.319 179.286 176.870 0.162 0.000 1.086 229 L CA 0.823 55.867 54.840 0.341 0.000 0.760 229 L CB -0.845 41.391 42.059 0.296 0.000 0.910 229 L HN -0.018 nan 8.230 nan 0.000 0.437 230 L N -0.396 120.871 121.223 0.073 0.000 2.353 230 L HA -0.161 4.178 4.340 -0.003 0.000 0.220 230 L C 2.332 179.159 176.870 -0.072 0.000 1.133 230 L CA 0.540 55.377 54.840 -0.005 0.000 0.798 230 L CB -0.435 41.617 42.059 -0.011 0.000 0.922 230 L HN 0.257 nan 8.230 nan 0.000 0.445 231 E N -0.714 119.395 120.200 -0.152 0.000 2.338 231 E HA -0.154 4.194 4.350 -0.003 0.000 0.197 231 E C 1.344 177.664 176.600 -0.467 0.000 1.007 231 E CA 1.232 57.416 56.400 -0.360 0.000 0.849 231 E CB 0.049 29.396 29.700 -0.589 0.000 0.774 231 E HN 0.605 nan 8.360 nan 0.000 0.506 232 Y N -1.134 119.072 120.300 -0.158 0.000 2.526 232 Y HA 0.439 4.987 4.550 -0.003 0.000 0.265 232 Y C 0.801 176.660 175.900 -0.067 0.000 1.092 232 Y CA 0.263 58.320 58.100 -0.071 0.000 1.277 232 Y CB 0.995 39.462 38.460 0.012 0.000 1.228 232 Y HN -0.075 nan 8.280 nan 0.000 0.507 233 A N -0.496 122.330 122.820 0.011 0.000 2.586 233 A HA 0.581 4.900 4.320 -0.003 0.000 0.291 233 A C -3.079 174.415 177.584 -0.150 0.000 1.062 233 A CA -1.470 50.460 52.037 -0.179 0.000 0.666 233 A CB 0.314 18.933 19.000 -0.635 0.000 1.281 233 A HN -0.209 nan 8.150 nan 0.000 0.421 234 P HA 0.375 nan 4.420 nan 0.000 0.267 234 P C -0.652 176.570 177.300 -0.129 0.000 1.209 234 P CA 0.473 63.508 63.100 -0.108 0.000 0.763 234 P CB 0.867 32.521 31.700 -0.076 0.000 0.816 235 S N 3.769 119.384 115.700 -0.141 0.000 2.557 235 S HA 0.628 5.096 4.470 -0.003 0.000 0.291 235 S C -0.364 174.044 174.600 -0.321 0.000 1.116 235 S CA -0.879 57.185 58.200 -0.227 0.000 0.992 235 S CB 1.890 65.030 63.200 -0.101 0.000 1.028 235 S HN 0.310 nan 8.310 nan 0.000 0.484 236 R N 0.692 120.791 120.500 -0.668 0.000 2.836 236 R HA 0.496 4.834 4.340 -0.003 0.000 0.269 236 R C -1.314 174.640 176.300 -0.577 0.000 1.010 236 R CA -1.057 54.707 56.100 -0.561 0.000 0.930 236 R CB 1.300 31.316 30.300 -0.474 0.000 1.218 236 R HN 0.464 nan 8.270 nan 0.000 0.473 237 L N 0.806 121.880 121.223 -0.249 0.000 2.485 237 L HA 0.130 4.468 4.340 -0.003 0.000 0.275 237 L C 0.136 177.021 176.870 0.025 0.000 1.207 237 L CA 1.094 55.867 54.840 -0.112 0.000 0.855 237 L CB 1.092 43.102 42.059 -0.082 0.000 1.114 237 L HN 0.617 nan 8.230 nan 0.000 0.485 238 T N 3.546 118.174 114.554 0.122 0.000 2.925 238 T HA 0.655 5.003 4.350 -0.003 0.000 0.285 238 T C 0.545 175.244 174.700 -0.001 0.000 1.021 238 T CA 0.216 62.398 62.100 0.137 0.000 1.042 238 T CB 0.890 69.851 68.868 0.155 0.000 1.037 238 T HN 1.194 nan 8.240 nan 0.000 0.481 239 G N 2.955 111.728 108.800 -0.045 0.000 2.614 239 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.303 239 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.303 239 G C 0.763 175.595 174.900 -0.114 0.000 1.270 239 G CA 0.884 45.947 45.100 -0.061 0.000 0.988 239 G HN 1.681 nan 8.290 nan 0.000 0.551 240 T N -0.850 113.610 114.554 -0.157 0.000 3.251 240 T HA 0.595 4.944 4.350 -0.003 0.000 0.259 240 T C 1.491 176.065 174.700 -0.209 0.000 0.998 240 T CA 1.121 63.071 62.100 -0.250 0.000 0.905 240 T CB -0.175 68.438 68.868 -0.425 0.000 1.067 240 T HN 2.687 nan 8.240 nan 0.000 0.569 241 G N 0.599 109.303 108.800 -0.161 0.000 2.757 241 G HA2 0.151 4.109 3.960 -0.003 0.000 0.638 241 G HA3 0.151 4.109 3.960 -0.003 0.000 0.638 241 G C 0.658 175.429 174.900 -0.215 0.000 1.344 241 G CA -0.475 44.513 45.100 -0.185 0.000 0.855 241 G HN 0.899 nan 8.290 nan 0.000 0.537 242 A N -0.973 121.673 122.820 -0.291 0.000 2.169 242 A HA 0.405 4.724 4.320 -0.003 0.000 0.212 242 A C 1.720 179.154 177.584 -0.251 0.000 1.153 242 A CA 1.648 53.504 52.037 -0.303 0.000 0.756 242 A CB -0.416 18.383 19.000 -0.335 0.000 0.813 242 A HN 1.600 nan 8.150 nan 0.000 0.471 243 C N -0.210 118.929 119.300 -0.268 0.000 2.679 243 C HA 0.430 4.889 4.460 -0.003 0.000 0.417 243 C C 0.472 175.437 174.990 -0.042 0.000 1.302 243 C CA -0.117 58.808 59.018 -0.155 0.000 1.973 243 C CB 0.011 27.711 27.740 -0.068 0.000 2.715 243 C HN 0.333 nan 8.230 nan 0.000 0.628 244 V N 3.137 123.050 119.914 -0.003 0.000 2.789 244 V HA 0.654 4.772 4.120 -0.003 0.000 0.311 244 V C -0.529 175.599 176.094 0.057 0.000 1.073 244 V CA -0.454 61.833 62.300 -0.021 0.000 0.921 244 V CB 1.680 33.484 31.823 -0.032 0.000 1.009 244 V HN 0.752 nan 8.190 nan 0.000 0.426 245 F N 1.846 121.785 119.950 -0.017 0.000 2.551 245 F HA 0.983 5.508 4.527 -0.003 0.000 0.316 245 F C -0.118 175.735 175.800 0.089 0.000 1.089 245 F CA -1.233 56.776 58.000 0.015 0.000 0.915 245 F CB 1.663 40.624 39.000 -0.065 0.000 1.186 245 F HN 0.574 nan 8.300 nan 0.000 0.456 246 A N 2.760 125.750 122.820 0.283 0.000 2.304 246 A HA 0.626 4.944 4.320 -0.003 0.000 0.323 246 A C -0.733 176.968 177.584 0.195 0.000 1.195 246 A CA -0.765 51.356 52.037 0.139 0.000 0.826 246 A CB 0.618 19.720 19.000 0.171 0.000 1.184 246 A HN 0.856 nan 8.150 nan 0.000 0.496 247 E N 1.034 121.187 120.200 -0.079 0.000 2.216 247 E HA 0.623 4.971 4.350 -0.003 0.000 0.279 247 E C -1.569 174.714 176.600 -0.528 0.000 0.997 247 E CA -0.033 56.333 56.400 -0.058 0.000 0.817 247 E CB 1.464 31.222 29.700 0.097 0.000 1.096 247 E HN 0.523 nan 8.360 nan 0.000 0.393 248 F N 0.327 120.280 119.950 0.005 0.000 2.613 248 F HA 0.178 4.703 4.527 -0.002 0.000 0.310 248 F C 0.737 176.556 175.800 0.033 0.000 1.085 248 F CA -0.861 57.157 58.000 0.029 0.000 0.945 248 F CB 1.697 40.724 39.000 0.045 0.000 1.298 248 F HN 0.320 nan 8.300 nan 0.000 0.455 249 D N -0.023 120.515 120.400 0.230 0.000 2.234 249 D HA 0.022 4.660 4.640 -0.003 0.000 0.205 249 D C 0.698 177.123 176.300 0.209 0.000 0.962 249 D CA 1.273 55.372 54.000 0.165 0.000 0.855 249 D CB 0.269 41.130 40.800 0.102 0.000 0.951 249 D HN 0.572 nan 8.370 nan 0.000 0.500 250 T N -3.408 111.221 114.554 0.124 0.000 2.896 250 T HA 0.313 4.662 4.350 -0.003 0.000 0.297 250 T C 0.801 175.188 174.700 -0.522 0.000 1.108 250 T CA -0.832 61.185 62.100 -0.139 0.000 1.004 250 T CB 2.724 71.514 68.868 -0.130 0.000 1.159 250 T HN -0.154 nan 8.240 nan 0.000 0.499 251 E N 0.912 120.368 120.200 -1.241 0.000 2.058 251 E HA -0.175 4.174 4.350 -0.003 0.000 0.194 251 E C 2.033 178.257 176.600 -0.627 0.000 0.997 251 E CA 1.622 57.209 56.400 -1.354 0.000 0.801 251 E CB -0.227 28.462 29.700 -1.684 0.000 0.746 251 E HN 0.661 nan 8.360 nan 0.000 0.450 252 S N 0.014 115.441 115.700 -0.454 0.000 2.370 252 S HA -0.256 4.212 4.470 -0.003 0.000 0.226 252 S C 1.949 176.387 174.600 -0.271 0.000 1.033 252 S CA 1.827 59.852 58.200 -0.292 0.000 1.011 252 S CB -0.276 62.802 63.200 -0.203 0.000 0.852 252 S HN 0.410 nan 8.310 nan 0.000 0.457 253 E N 0.134 120.177 120.200 -0.261 0.000 2.046 253 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 253 E C 2.233 178.457 176.600 -0.628 0.000 0.982 253 E CA 0.857 57.100 56.400 -0.263 0.000 0.800 253 E CB -0.409 29.258 29.700 -0.054 0.000 0.756 253 E HN 0.585 nan 8.360 nan 0.000 0.449 254 A N 1.404 123.736 122.820 -0.813 0.000 1.917 254 A HA -0.222 4.097 4.320 -0.003 0.000 0.219 254 A C 2.150 179.366 177.584 -0.614 0.000 1.182 254 A CA 1.665 53.043 52.037 -1.099 0.000 0.633 254 A CB -0.501 18.242 19.000 -0.429 0.000 0.819 254 A HN 0.183 nan 8.150 nan 0.000 0.448 255 R N -1.434 118.829 120.500 -0.396 0.000 2.200 255 R HA -0.053 4.285 4.340 -0.003 0.000 0.208 255 R C 2.348 178.512 176.300 -0.227 0.000 1.033 255 R CA 1.060 57.007 56.100 -0.256 0.000 1.000 255 R CB -0.183 29.994 30.300 -0.206 0.000 0.906 255 R HN 0.676 nan 8.270 nan 0.000 0.462 256 Q N 1.121 120.770 119.800 -0.251 0.000 2.061 256 Q HA -0.119 4.219 4.340 -0.003 0.000 0.204 256 Q C 1.882 177.770 176.000 -0.187 0.000 0.984 256 Q CA 1.798 57.494 55.803 -0.179 0.000 0.846 256 Q CB -0.154 28.495 28.738 -0.149 0.000 0.902 256 Q HN 0.091 nan 8.270 nan 0.000 0.421 257 V N 0.444 120.178 119.914 -0.299 0.000 2.453 257 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 257 V C 2.225 178.199 176.094 -0.199 0.000 1.048 257 V CA 1.319 63.422 62.300 -0.330 0.000 1.049 257 V CB -0.675 30.898 31.823 -0.417 0.000 0.672 257 V HN 0.391 nan 8.190 nan 0.000 0.457 258 L N 0.407 121.507 121.223 -0.205 0.000 2.012 258 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 258 L C 2.354 179.140 176.870 -0.139 0.000 1.073 258 L CA 2.023 56.769 54.840 -0.157 0.000 0.748 258 L CB -0.640 41.335 42.059 -0.139 0.000 0.891 258 L HN 0.232 nan 8.230 nan 0.000 0.431 259 E N -0.489 119.640 120.200 -0.117 0.000 2.204 259 E HA -0.198 4.151 4.350 -0.003 0.000 0.195 259 E C 2.201 178.765 176.600 -0.061 0.000 0.990 259 E CA 1.024 57.373 56.400 -0.085 0.000 0.821 259 E CB -0.127 29.530 29.700 -0.072 0.000 0.750 259 E HN 0.650 nan 8.360 nan 0.000 0.477 260 Q N -0.457 119.323 119.800 -0.034 0.000 2.331 260 Q HA 0.213 4.552 4.340 -0.003 0.000 0.203 260 Q C 0.427 176.447 176.000 0.032 0.000 0.944 260 Q CA 0.357 56.198 55.803 0.062 0.000 0.892 260 Q CB 0.259 29.089 28.738 0.154 0.000 0.983 260 Q HN 0.123 nan 8.270 nan 0.000 0.482 261 A N 2.836 125.553 122.820 -0.171 0.000 2.540 261 A HA 0.198 4.516 4.320 -0.003 0.000 0.239 261 A C -2.164 175.021 177.584 -0.666 0.000 1.061 261 A CA -0.983 50.624 52.037 -0.716 0.000 0.758 261 A CB -0.249 18.365 19.000 -0.643 0.000 0.991 261 A HN -0.014 nan 8.150 nan 0.000 0.502 262 P HA 0.069 nan 4.420 nan 0.000 0.269 262 P C 0.820 177.646 177.300 -0.790 0.000 1.215 262 P CA -0.180 62.391 63.100 -0.882 0.000 0.780 262 P CB 0.550 31.388 31.700 -1.437 0.000 0.898 263 E N 2.520 122.467 120.200 -0.422 0.000 2.130 263 E HA -0.193 4.155 4.350 -0.003 0.000 0.196 263 E C 1.142 177.634 176.600 -0.180 0.000 0.998 263 E CA 1.206 57.473 56.400 -0.223 0.000 0.806 263 E CB -0.233 29.429 29.700 -0.065 0.000 0.738 263 E HN 0.624 nan 8.360 nan 0.000 0.459 264 W N -0.095 121.138 121.300 -0.111 0.000 2.721 264 W HA -0.043 4.615 4.660 -0.003 0.000 0.245 264 W C 0.784 177.252 176.519 -0.086 0.000 1.276 264 W CA -0.114 57.183 57.345 -0.080 0.000 1.342 264 W CB -0.426 28.994 29.460 -0.067 0.000 1.135 264 W HN 0.070 nan 8.180 nan 0.000 0.654 265 L N 2.166 123.166 121.223 -0.372 0.000 2.395 265 L HA -0.051 4.287 4.340 -0.003 0.000 0.218 265 L C 0.770 177.603 176.870 -0.062 0.000 1.130 265 L CA 0.831 55.520 54.840 -0.252 0.000 0.826 265 L CB -1.209 40.535 42.059 -0.524 0.000 0.941 265 L HN -0.000 nan 8.230 nan 0.000 0.451 266 N N 0.855 119.530 118.700 -0.042 0.000 2.689 266 N HA -0.161 4.577 4.740 -0.003 0.000 0.263 266 N C 0.445 175.990 175.510 0.058 0.000 0.987 266 N CA 1.006 54.075 53.050 0.033 0.000 0.782 266 N CB -1.197 37.347 38.487 0.095 0.000 0.903 266 N HN 0.427 nan 8.380 nan 0.000 0.547 267 G N -0.274 108.513 108.800 -0.022 0.000 2.412 267 G HA2 0.665 4.623 3.960 -0.003 0.000 0.318 267 G HA3 0.665 4.623 3.960 -0.003 0.000 0.318 267 G C -0.214 174.712 174.900 0.044 0.000 1.146 267 G CA -0.732 44.335 45.100 -0.056 0.000 0.882 267 G HN 0.282 nan 8.290 nan 0.000 0.501 268 F N -0.555 119.366 119.950 -0.049 0.000 2.650 268 F HA 0.810 5.335 4.527 -0.003 0.000 0.320 268 F C -1.009 174.751 175.800 -0.067 0.000 1.091 268 F CA -1.649 56.289 58.000 -0.103 0.000 0.962 268 F CB 1.524 40.382 39.000 -0.237 0.000 1.363 268 F HN 0.394 nan 8.300 nan 0.000 0.482 269 V N 1.510 121.534 119.914 0.185 0.000 2.555 269 V HA 0.906 5.024 4.120 -0.003 0.000 0.302 269 V C -0.391 175.913 176.094 0.350 0.000 1.038 269 V CA -0.284 62.128 62.300 0.187 0.000 0.887 269 V CB 1.009 32.916 31.823 0.140 0.000 0.991 269 V HN 1.250 nan 8.190 nan 0.000 0.434 270 A N 4.193 127.230 122.820 0.362 0.000 2.572 270 A HA 0.737 5.056 4.320 -0.003 0.000 0.295 270 A C -0.971 176.662 177.584 0.082 0.000 1.072 270 A CA -0.793 51.418 52.037 0.290 0.000 0.691 270 A CB 1.839 21.033 19.000 0.324 0.000 1.291 270 A HN 0.670 nan 8.150 nan 0.000 0.404 271 K N 1.022 121.177 120.400 -0.409 0.000 2.172 271 K HA 0.488 4.806 4.320 -0.003 0.000 0.276 271 K C 0.466 176.919 176.600 -0.244 0.000 1.013 271 K CA -0.083 55.691 56.287 -0.855 0.000 0.913 271 K CB 1.078 32.648 32.500 -1.550 0.000 1.055 271 K HN 0.948 nan 8.250 nan 0.000 0.461 272 G N 2.067 110.819 108.800 -0.080 0.000 2.365 272 G HA2 0.342 4.300 3.960 -0.003 0.000 0.249 272 G HA3 0.342 4.300 3.960 -0.003 0.000 0.249 272 G C -0.502 174.391 174.900 -0.013 0.000 1.288 272 G CA -0.448 44.730 45.100 0.130 0.000 0.887 272 G HN 0.448 nan 8.290 nan 0.000 0.524 273 V N 0.537 120.480 119.914 0.048 0.000 2.709 273 V HA 0.481 4.599 4.120 -0.003 0.000 0.308 273 V C 0.231 176.376 176.094 0.086 0.000 1.062 273 V CA -1.224 61.102 62.300 0.043 0.000 0.901 273 V CB 2.055 33.907 31.823 0.048 0.000 1.003 273 V HN 0.483 nan 8.190 nan 0.000 0.425 274 N N 2.174 120.867 118.700 -0.011 0.000 2.395 274 N HA 0.165 4.904 4.740 -0.003 0.000 0.175 274 N C 0.197 175.530 175.510 -0.296 0.000 1.029 274 N CA 0.661 53.612 53.050 -0.165 0.000 0.897 274 N CB 0.130 38.506 38.487 -0.185 0.000 0.991 274 N HN 0.774 nan 8.380 nan 0.000 0.441 275 L N 0.822 121.976 121.223 -0.115 0.000 2.275 275 L HA 0.316 4.654 4.340 -0.003 0.000 0.288 275 L C 0.303 177.173 176.870 0.001 0.000 1.046 275 L CA -0.386 54.423 54.840 -0.051 0.000 0.805 275 L CB 1.382 43.436 42.059 -0.008 0.000 1.193 275 L HN -0.137 nan 8.230 nan 0.000 0.426 276 S N 5.783 121.383 115.700 -0.168 0.000 2.549 276 S HA 0.217 4.686 4.470 -0.003 0.000 0.286 276 S C -1.570 172.903 174.600 -0.211 0.000 1.314 276 S CA -0.686 57.175 58.200 -0.566 0.000 1.062 276 S CB 0.757 63.440 63.200 -0.862 0.000 0.865 276 S HN 0.660 nan 8.310 nan 0.000 0.498 277 P HA -0.134 nan 4.420 nan 0.000 0.216 277 P C 1.588 178.828 177.300 -0.099 0.000 1.150 277 P CA 0.627 63.669 63.100 -0.098 0.000 0.843 277 P CB -0.018 31.635 31.700 -0.079 0.000 0.787 278 L N -0.485 120.663 121.223 -0.125 0.000 1.933 278 L HA -0.243 4.095 4.340 -0.003 0.000 0.220 278 L C 2.343 179.153 176.870 -0.100 0.000 1.078 278 L CA 2.128 56.907 54.840 -0.101 0.000 0.773 278 L CB -1.740 40.242 42.059 -0.128 0.000 0.890 278 L HN 0.095 nan 8.230 nan 0.000 0.434 279 H N -0.496 118.521 119.070 -0.088 0.000 2.387 279 H HA -0.179 4.375 4.556 -0.003 0.000 0.299 279 H C 2.441 177.737 175.328 -0.055 0.000 1.099 279 H CA 1.871 57.889 56.048 -0.051 0.000 1.315 279 H CB -0.023 29.714 29.762 -0.041 0.000 1.380 279 H HN 0.374 nan 8.280 nan 0.000 0.513 280 R N 0.902 121.423 120.500 0.035 0.000 2.094 280 R HA -0.081 4.258 4.340 -0.003 0.000 0.239 280 R C 1.548 177.822 176.300 -0.044 0.000 1.137 280 R CA 1.194 57.293 56.100 -0.002 0.000 0.943 280 R CB -0.200 30.090 30.300 -0.017 0.000 0.850 280 R HN 0.163 nan 8.270 nan 0.000 0.433 281 A N 0.835 123.604 122.820 -0.086 0.000 2.711 281 A HA 0.168 4.487 4.320 -0.003 0.000 0.242 281 A C 0.033 177.505 177.584 -0.187 0.000 1.607 281 A CA 0.417 52.366 52.037 -0.147 0.000 1.370 281 A CB -0.387 18.496 19.000 -0.195 0.000 0.934 281 A HN 0.351 nan 8.150 nan 0.000 0.628 282 M N 0.000 119.530 119.600 -0.116 0.000 2.572 282 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 282 M CA 0.000 55.231 55.300 -0.114 0.000 0.988 282 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411