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 3ih7_1_A DATA FIRST_RESID 10 DATA SEQUENCE EFGHRTLAST PALWASIPCP RSELRLDLVL PSGQSFRWRE QSPAHWSGVL DATA SEQUENCE ADQVWTLTQT EEQLHCTVYR XXXSQASRPT PDELEAVRKY FQLDVTLAQL DATA SEQUENCE YHHWGSVDSH FQEVAQKFQG VRLLRQDPIE CLFSFICSSN NNIARITGMV DATA SEQUENCE ERLCQAFGPR LIQLDDVTYH GFPSLQALAG PEVEAHLRKL GLGYRARYVS DATA SEQUENCE ASARAILEEQ GGLAWLQQLR ESSYEEAHKA LCILPGVGTK VADCICLMAL DATA SEQUENCE DKPQAVPVDV HMWHIAQRDY SWHPTTSQAK GPCPQTNKEL GNFFRSLWGP DATA SEQUENCE YAGWAQAVLF SADLRQ 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.210 176.600 -0.649 0.000 1.382 10 E CA 0.000 56.103 56.400 -0.495 0.000 0.976 10 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 11 F N 2.570 122.535 119.950 0.025 0.000 2.740 11 F HA 0.919 5.443 4.527 -0.004 0.000 0.357 11 F C 1.381 177.186 175.800 0.008 0.000 1.141 11 F CA -0.081 57.923 58.000 0.007 0.000 1.044 11 F CB 1.534 40.529 39.000 -0.008 0.000 1.430 11 F HN 0.752 nan 8.300 nan 0.000 0.518 12 G N -0.137 108.774 108.800 0.185 0.000 2.750 12 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.228 12 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.228 12 G C -1.243 173.648 174.900 -0.015 0.000 1.367 12 G CA -0.778 44.348 45.100 0.044 0.000 0.871 12 G HN 0.885 nan 8.290 nan 0.000 0.560 13 H N 0.689 119.829 119.070 0.117 0.000 2.764 13 H HA 0.497 5.050 4.556 -0.004 0.000 0.341 13 H C 1.355 176.825 175.328 0.237 0.000 1.072 13 H CA 0.273 56.424 56.048 0.172 0.000 1.444 13 H CB 0.520 30.381 29.762 0.165 0.000 1.458 13 H HN 0.599 nan 8.280 nan 0.000 0.572 14 R N 1.287 122.074 120.500 0.479 0.000 2.615 14 R HA 0.311 4.649 4.340 -0.004 0.000 0.270 14 R C 0.048 176.667 176.300 0.533 0.000 1.081 14 R CA -0.313 56.058 56.100 0.452 0.000 1.154 14 R CB 0.690 31.240 30.300 0.418 0.000 1.063 14 R HN 0.774 nan 8.270 nan 0.000 0.519 15 T N -1.460 113.322 114.554 0.381 0.000 2.916 15 T HA 0.211 4.559 4.350 -0.004 0.000 0.292 15 T C 0.601 175.258 174.700 -0.072 0.000 1.064 15 T CA -0.975 61.167 62.100 0.070 0.000 1.011 15 T CB 1.254 69.930 68.868 -0.320 0.000 1.152 15 T HN 0.343 nan 8.240 nan 0.000 0.510 16 L N 1.262 122.182 121.223 -0.505 0.000 2.131 16 L HA 0.167 4.504 4.340 -0.004 0.000 0.210 16 L C 2.545 179.125 176.870 -0.483 0.000 1.092 16 L CA 2.325 56.519 54.840 -1.077 0.000 0.759 16 L CB -1.304 40.186 42.059 -0.947 0.000 0.903 16 L HN 0.959 nan 8.230 nan 0.000 0.435 17 A N -1.431 121.240 122.820 -0.248 0.000 1.878 17 A HA -0.109 4.209 4.320 -0.004 0.000 0.213 17 A C 2.445 179.984 177.584 -0.074 0.000 1.192 17 A CA 1.406 53.358 52.037 -0.143 0.000 0.619 17 A CB -0.901 18.037 19.000 -0.103 0.000 0.837 17 A HN 0.561 nan 8.150 nan 0.000 0.446 18 S N -0.217 115.462 115.700 -0.035 0.000 2.383 18 S HA -0.080 4.387 4.470 -0.004 0.000 0.227 18 S C 1.172 175.805 174.600 0.054 0.000 1.026 18 S CA 1.661 59.871 58.200 0.016 0.000 0.981 18 S CB -0.837 62.386 63.200 0.039 0.000 0.818 18 S HN 0.909 nan 8.310 nan 0.000 0.472 19 T N -1.960 112.669 114.554 0.125 0.000 3.585 19 T HA 0.536 4.884 4.350 -0.004 0.000 0.252 19 T C -2.384 172.470 174.700 0.258 0.000 1.382 19 T CA -1.433 60.775 62.100 0.180 0.000 1.584 19 T CB 1.139 70.142 68.868 0.225 0.000 0.892 19 T HN -0.000 nan 8.240 nan 0.000 0.671 20 P HA -0.077 nan 4.420 nan 0.000 0.216 20 P C 1.773 179.183 177.300 0.183 0.000 1.153 20 P CA 1.396 64.545 63.100 0.081 0.000 0.858 20 P CB -0.098 31.602 31.700 0.001 0.000 0.789 21 A N -1.329 121.569 122.820 0.130 0.000 2.225 21 A HA -0.078 4.239 4.320 -0.004 0.000 0.215 21 A C 1.851 179.500 177.584 0.108 0.000 1.164 21 A CA 1.069 53.165 52.037 0.098 0.000 0.710 21 A CB -1.321 17.709 19.000 0.051 0.000 0.780 21 A HN 0.195 nan 8.150 nan 0.000 0.473 22 L N -2.384 118.941 121.223 0.169 0.000 2.728 22 L HA 0.192 4.530 4.340 -0.004 0.000 0.238 22 L C -0.475 176.372 176.870 -0.038 0.000 1.143 22 L CA -0.509 54.346 54.840 0.025 0.000 0.937 22 L CB 0.217 42.226 42.059 -0.083 0.000 1.225 22 L HN 0.449 nan 8.230 nan 0.000 0.507 23 W N 0.724 122.033 121.300 0.014 0.000 2.429 23 W HA 0.628 5.285 4.660 -0.005 0.000 0.314 23 W C 0.149 176.728 176.519 0.099 0.000 1.062 23 W CA -0.462 56.923 57.345 0.066 0.000 1.211 23 W CB 1.229 30.739 29.460 0.083 0.000 1.305 23 W HN -0.159 nan 8.180 nan 0.000 0.476 24 A N 2.228 125.219 122.820 0.285 0.000 2.311 24 A HA 0.863 5.180 4.320 -0.004 0.000 0.334 24 A C -0.458 177.282 177.584 0.261 0.000 1.139 24 A CA -0.694 51.481 52.037 0.229 0.000 0.830 24 A CB 0.931 20.020 19.000 0.148 0.000 1.234 24 A HN 0.577 nan 8.150 nan 0.000 0.483 25 S N 0.781 116.575 115.700 0.156 0.000 2.605 25 S HA 0.649 5.117 4.470 -0.004 0.000 0.308 25 S C -0.702 173.877 174.600 -0.035 0.000 1.113 25 S CA -0.410 57.798 58.200 0.014 0.000 1.049 25 S CB 0.684 63.797 63.200 -0.145 0.000 1.001 25 S HN 0.520 nan 8.310 nan 0.000 0.480 26 I N 3.364 123.896 120.570 -0.063 0.000 2.352 26 I HA 0.300 4.467 4.170 -0.004 0.000 0.290 26 I C -2.353 173.697 176.117 -0.112 0.000 1.036 26 I CA -2.492 58.768 61.300 -0.067 0.000 1.336 26 I CB 1.128 39.091 38.000 -0.062 0.000 1.407 26 I HN 0.360 nan 8.210 nan 0.000 0.497 27 P HA -0.033 nan 4.420 nan 0.000 0.260 27 P C -0.805 176.433 177.300 -0.103 0.000 1.185 27 P CA 0.079 63.124 63.100 -0.093 0.000 0.763 27 P CB 0.236 31.899 31.700 -0.062 0.000 0.776 28 C N 6.254 125.480 119.300 -0.122 0.000 3.050 28 C HA 0.451 4.908 4.460 -0.004 0.000 0.416 28 C C -2.914 172.001 174.990 -0.125 0.000 0.994 28 C CA -1.703 57.239 59.018 -0.128 0.000 1.222 28 C CB 1.277 28.918 27.740 -0.165 0.000 1.612 28 C HN 0.398 nan 8.230 nan 0.000 0.550 29 P HA 0.441 nan 4.420 nan 0.000 0.284 29 P C 0.328 177.563 177.300 -0.109 0.000 1.258 29 P CA -0.317 62.725 63.100 -0.098 0.000 0.824 29 P CB 0.694 32.342 31.700 -0.087 0.000 1.038 30 R N 0.784 121.225 120.500 -0.098 0.000 2.200 30 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 30 R C 1.942 178.175 176.300 -0.111 0.000 1.127 30 R CA 1.888 57.927 56.100 -0.101 0.000 0.989 30 R CB -0.674 29.578 30.300 -0.080 0.000 0.869 30 R HN 0.618 nan 8.270 nan 0.000 0.459 31 S N 0.226 115.856 115.700 -0.116 0.000 2.428 31 S HA -0.111 4.356 4.470 -0.004 0.000 0.230 31 S C 1.792 176.285 174.600 -0.179 0.000 1.014 31 S CA 0.985 59.095 58.200 -0.149 0.000 0.957 31 S CB 0.144 63.263 63.200 -0.135 0.000 0.784 31 S HN 0.191 nan 8.310 nan 0.000 0.499 32 E N 0.180 120.297 120.200 -0.138 0.000 2.190 32 E HA 0.371 4.718 4.350 -0.004 0.000 0.191 32 E C -0.146 176.397 176.600 -0.096 0.000 0.978 32 E CA 0.215 56.546 56.400 -0.115 0.000 0.839 32 E CB 0.287 29.929 29.700 -0.097 0.000 0.787 32 E HN 0.514 nan 8.360 nan 0.000 0.473 33 L N 0.120 121.268 121.223 -0.125 0.000 2.543 33 L HA 0.458 4.796 4.340 -0.004 0.000 0.265 33 L C -1.927 174.848 176.870 -0.158 0.000 0.945 33 L CA -0.397 54.355 54.840 -0.146 0.000 0.869 33 L CB 1.813 43.732 42.059 -0.234 0.000 1.294 33 L HN -0.282 nan 8.230 nan 0.000 0.405 34 R N 5.883 126.301 120.500 -0.137 0.000 2.352 34 R HA 0.401 4.738 4.340 -0.004 0.000 0.304 34 R C 0.750 176.933 176.300 -0.195 0.000 1.104 34 R CA -0.491 55.530 56.100 -0.133 0.000 0.991 34 R CB 1.240 31.494 30.300 -0.077 0.000 1.140 34 R HN 0.868 nan 8.270 nan 0.000 0.540 35 L N 1.406 122.464 121.223 -0.275 0.000 2.021 35 L HA -0.291 4.047 4.340 -0.004 0.000 0.215 35 L C 1.885 178.371 176.870 -0.641 0.000 1.074 35 L CA 1.903 56.438 54.840 -0.508 0.000 0.760 35 L CB -0.294 41.425 42.059 -0.566 0.000 0.889 35 L HN 0.569 nan 8.230 nan 0.000 0.433 36 D N 0.112 120.345 120.400 -0.279 0.000 2.378 36 D HA -0.165 4.472 4.640 -0.004 0.000 0.222 36 D C 1.586 177.847 176.300 -0.065 0.000 0.980 36 D CA 0.957 54.936 54.000 -0.036 0.000 0.907 36 D CB -0.002 40.945 40.800 0.245 0.000 0.899 36 D HN 0.439 nan 8.370 nan 0.000 0.527 37 L N 0.066 121.217 121.223 -0.121 0.000 2.906 37 L HA 0.187 4.525 4.340 -0.004 0.000 0.255 37 L C 1.290 178.106 176.870 -0.089 0.000 1.166 37 L CA -0.188 54.629 54.840 -0.038 0.000 0.977 37 L CB 1.154 43.234 42.059 0.035 0.000 1.313 37 L HN -0.122 nan 8.230 nan 0.000 0.549 38 V N -1.123 118.666 119.914 -0.209 0.000 3.102 38 V HA 0.037 4.155 4.120 -0.004 0.000 0.225 38 V C 1.914 177.845 176.094 -0.271 0.000 1.301 38 V CA 0.198 62.370 62.300 -0.213 0.000 1.308 38 V CB 0.476 32.179 31.823 -0.199 0.000 1.129 38 V HN 0.153 nan 8.190 nan 0.000 0.502 39 L N 1.624 122.582 121.223 -0.441 0.000 2.027 39 L HA -0.021 4.317 4.340 -0.004 0.000 0.206 39 L C -0.345 176.440 176.870 -0.142 0.000 1.074 39 L CA 1.690 56.295 54.840 -0.392 0.000 0.745 39 L CB -1.656 39.996 42.059 -0.678 0.000 0.898 39 L HN 0.402 nan 8.230 nan 0.000 0.433 40 P HA 0.061 nan 4.420 nan 0.000 0.255 40 P C 1.028 178.349 177.300 0.034 0.000 1.248 40 P CA 0.562 63.724 63.100 0.104 0.000 0.807 40 P CB 0.382 32.259 31.700 0.296 0.000 1.150 41 S N -0.264 115.412 115.700 -0.040 0.000 2.561 41 S HA 0.243 4.711 4.470 -0.004 0.000 0.225 41 S C 1.611 176.235 174.600 0.040 0.000 0.977 41 S CA 0.886 59.083 58.200 -0.006 0.000 0.926 41 S CB -0.718 62.471 63.200 -0.019 0.000 0.769 41 S HN 0.413 nan 8.310 nan 0.000 0.533 42 G N 1.049 109.791 108.800 -0.096 0.000 2.130 42 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.216 42 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.216 42 G C 0.465 175.185 174.900 -0.300 0.000 0.999 42 G CA 0.271 45.230 45.100 -0.236 0.000 0.686 42 G HN 0.487 nan 8.290 nan 0.000 0.515 43 Q N -0.325 119.323 119.800 -0.253 0.000 2.084 43 Q HA 0.297 4.635 4.340 -0.004 0.000 0.194 43 Q C 1.576 177.432 176.000 -0.241 0.000 0.969 43 Q CA 1.184 56.918 55.803 -0.115 0.000 0.829 43 Q CB 0.197 28.853 28.738 -0.138 0.000 0.904 43 Q HN 0.455 nan 8.270 nan 0.000 0.464 44 S N -0.943 114.607 115.700 -0.250 0.000 2.549 44 S HA 0.390 4.858 4.470 -0.004 0.000 0.297 44 S C -0.662 173.768 174.600 -0.282 0.000 1.115 44 S CA -0.726 57.407 58.200 -0.112 0.000 1.059 44 S CB 0.510 63.885 63.200 0.291 0.000 1.046 44 S HN 0.203 nan 8.310 nan 0.000 0.506 45 F N 2.411 122.429 119.950 0.113 0.000 2.791 45 F HA 0.490 5.014 4.527 -0.004 0.000 0.308 45 F C 1.544 177.432 175.800 0.146 0.000 1.138 45 F CA -0.466 57.607 58.000 0.120 0.000 1.294 45 F CB 0.457 39.482 39.000 0.042 0.000 0.975 45 F HN 0.393 nan 8.300 nan 0.000 0.512 46 R N -1.003 119.662 120.500 0.274 0.000 2.572 46 R HA 0.139 4.476 4.340 -0.004 0.000 0.370 46 R C -1.244 175.025 176.300 -0.051 0.000 1.005 46 R CA -0.001 56.159 56.100 0.100 0.000 1.146 46 R CB 0.267 30.567 30.300 -0.000 0.000 1.390 46 R HN 0.198 nan 8.270 nan 0.000 0.553 47 W N 1.416 122.885 121.300 0.282 0.000 2.475 47 W HA 0.468 5.125 4.660 -0.004 0.000 0.317 47 W C 0.246 177.029 176.519 0.441 0.000 1.046 47 W CA -0.596 56.973 57.345 0.373 0.000 1.215 47 W CB 1.256 30.934 29.460 0.364 0.000 1.335 47 W HN -0.371 nan 8.180 nan 0.000 0.471 48 R N 1.358 122.212 120.500 0.589 0.000 2.670 48 R HA 0.220 4.558 4.340 -0.004 0.000 0.289 48 R C -0.331 176.061 176.300 0.152 0.000 0.965 48 R CA -1.110 55.196 56.100 0.342 0.000 0.899 48 R CB 2.263 32.671 30.300 0.180 0.000 1.173 48 R HN 0.489 nan 8.270 nan 0.000 0.456 49 E N 2.953 122.982 120.200 -0.284 0.000 2.110 49 E HA -0.034 4.314 4.350 -0.004 0.000 0.300 49 E C 0.414 176.835 176.600 -0.297 0.000 1.278 49 E CA -0.185 55.822 56.400 -0.656 0.000 1.365 49 E CB 0.408 29.387 29.700 -1.201 0.000 1.283 49 E HN 0.421 nan 8.360 nan 0.000 0.490 50 Q N 0.050 119.743 119.800 -0.179 0.000 2.133 50 Q HA -0.138 4.199 4.340 -0.004 0.000 0.208 50 Q C 0.887 176.796 176.000 -0.152 0.000 0.991 50 Q CA 1.077 56.750 55.803 -0.216 0.000 0.867 50 Q CB -0.154 28.274 28.738 -0.516 0.000 0.911 50 Q HN 0.278 nan 8.270 nan 0.000 0.417 51 S N 0.095 115.734 115.700 -0.101 0.000 2.532 51 S HA 0.425 4.893 4.470 -0.004 0.000 0.301 51 S C -2.679 171.897 174.600 -0.040 0.000 1.083 51 S CA -2.003 56.157 58.200 -0.066 0.000 1.025 51 S CB 1.584 64.729 63.200 -0.091 0.000 1.056 51 S HN -0.219 nan 8.310 nan 0.000 0.494 52 P HA 0.112 nan 4.420 nan 0.000 0.257 52 P C 0.303 177.684 177.300 0.136 0.000 1.162 52 P CA 1.501 64.603 63.100 0.003 0.000 0.762 52 P CB 0.221 31.931 31.700 0.016 0.000 0.753 53 A N 2.868 125.705 122.820 0.028 0.000 3.153 53 A HA -0.254 4.063 4.320 -0.004 0.000 0.265 53 A C -0.020 177.598 177.584 0.056 0.000 1.212 53 A CA 1.084 53.179 52.037 0.097 0.000 1.018 53 A CB -2.832 16.225 19.000 0.095 0.000 1.130 53 A HN 0.708 nan 8.150 nan 0.000 0.873 54 H N -1.773 117.276 119.070 -0.035 0.000 2.762 54 H HA 0.508 5.061 4.556 -0.004 0.000 0.310 54 H C -0.668 174.706 175.328 0.077 0.000 1.004 54 H CA -0.219 55.919 56.048 0.150 0.000 1.267 54 H CB 0.361 30.235 29.762 0.187 0.000 1.437 54 H HN 0.469 nan 8.280 nan 0.000 0.498 55 W N 2.496 124.001 121.300 0.343 0.000 2.335 55 W HA 0.559 5.217 4.660 -0.004 0.000 0.307 55 W C -0.202 176.671 176.519 0.590 0.000 1.117 55 W CA -0.429 57.157 57.345 0.401 0.000 1.228 55 W CB 1.249 30.892 29.460 0.305 0.000 1.240 55 W HN 0.364 nan 8.180 nan 0.000 0.468 56 S N 1.846 117.980 115.700 0.723 0.000 2.532 56 S HA 0.944 5.411 4.470 -0.004 0.000 0.301 56 S C 0.023 174.878 174.600 0.424 0.000 1.083 56 S CA -0.726 57.835 58.200 0.601 0.000 1.025 56 S CB 1.885 65.343 63.200 0.431 0.000 1.056 56 S HN 0.737 nan 8.310 nan 0.000 0.494 57 G N 0.223 108.994 108.800 -0.049 0.000 2.356 57 G HA2 0.431 4.388 3.960 -0.004 0.000 0.294 57 G HA3 0.431 4.388 3.960 -0.004 0.000 0.294 57 G C -1.803 172.691 174.900 -0.677 0.000 1.423 57 G CA -0.640 44.092 45.100 -0.613 0.000 0.806 57 G HN 0.634 nan 8.290 nan 0.000 0.527 58 V N 0.626 120.222 119.914 -0.531 0.000 2.498 58 V HA 0.648 4.765 4.120 -0.004 0.000 0.279 58 V C 0.176 176.120 176.094 -0.251 0.000 1.048 58 V CA -0.410 61.742 62.300 -0.247 0.000 0.967 58 V CB 1.132 32.915 31.823 -0.068 0.000 0.988 58 V HN 0.689 nan 8.190 nan 0.000 0.473 59 L N 4.783 126.000 121.223 -0.009 0.000 2.441 59 L HA 0.705 5.042 4.340 -0.004 0.000 0.270 59 L C 0.416 177.331 176.870 0.076 0.000 0.973 59 L CA -0.450 54.339 54.840 -0.084 0.000 0.842 59 L CB 1.427 43.364 42.059 -0.204 0.000 1.239 59 L HN 0.949 nan 8.230 nan 0.000 0.406 60 A N 3.454 126.272 122.820 -0.004 0.000 2.667 60 A HA -0.187 4.130 4.320 -0.004 0.000 0.298 60 A C 0.487 178.131 177.584 0.100 0.000 1.483 60 A CA 0.945 53.019 52.037 0.063 0.000 0.738 60 A CB -1.788 17.268 19.000 0.095 0.000 1.067 60 A HN 1.018 nan 8.150 nan 0.000 0.451 61 D N -1.474 118.972 120.400 0.076 0.000 2.751 61 D HA -0.177 4.461 4.640 -0.004 0.000 0.233 61 D C 0.119 176.457 176.300 0.064 0.000 1.149 61 D CA 2.199 56.241 54.000 0.070 0.000 0.682 61 D CB -0.997 39.842 40.800 0.065 0.000 1.068 61 D HN 1.031 nan 8.370 nan 0.000 0.429 62 Q N -1.357 118.495 119.800 0.087 0.000 2.472 62 Q HA 0.483 4.821 4.340 -0.004 0.000 0.281 62 Q C -0.920 175.103 176.000 0.039 0.000 0.997 62 Q CA -0.830 54.997 55.803 0.040 0.000 0.828 62 Q CB 2.669 31.441 28.738 0.057 0.000 1.443 62 Q HN -0.024 nan 8.270 nan 0.000 0.390 63 V N 1.406 121.251 119.914 -0.115 0.000 2.509 63 V HA 0.448 4.565 4.120 -0.004 0.000 0.284 63 V C -0.981 175.087 176.094 -0.043 0.000 1.047 63 V CA -0.123 62.093 62.300 -0.140 0.000 0.952 63 V CB 0.473 32.044 31.823 -0.420 0.000 0.988 63 V HN 0.614 nan 8.190 nan 0.000 0.469 64 W N 1.415 122.771 121.300 0.093 0.000 2.950 64 W HA 0.662 5.320 4.660 -0.004 0.000 0.340 64 W C -0.246 176.491 176.519 0.363 0.000 1.139 64 W CA -0.549 56.920 57.345 0.207 0.000 1.188 64 W CB 1.978 31.600 29.460 0.269 0.000 1.426 64 W HN 0.332 nan 8.180 nan 0.000 0.531 65 T N 3.363 118.224 114.554 0.511 0.000 2.809 65 T HA 0.618 4.966 4.350 -0.004 0.000 0.284 65 T C -0.760 174.270 174.700 0.550 0.000 0.992 65 T CA -0.608 61.828 62.100 0.560 0.000 0.957 65 T CB 0.364 69.557 68.868 0.542 0.000 0.942 65 T HN 0.102 nan 8.240 nan 0.000 0.439 66 L N 2.718 124.311 121.223 0.617 0.000 2.322 66 L HA 0.791 5.129 4.340 -0.004 0.000 0.281 66 L C 0.290 177.406 176.870 0.411 0.000 1.014 66 L CA -0.684 54.443 54.840 0.478 0.000 0.815 66 L CB 1.979 44.195 42.059 0.262 0.000 1.247 66 L HN 0.547 nan 8.230 nan 0.000 0.421 67 T N 2.034 116.774 114.554 0.309 0.000 2.900 67 T HA 0.514 4.862 4.350 -0.004 0.000 0.303 67 T C -1.621 173.127 174.700 0.081 0.000 1.142 67 T CA -0.577 61.542 62.100 0.032 0.000 1.007 67 T CB 1.858 70.427 68.868 -0.498 0.000 1.156 67 T HN 0.708 nan 8.240 nan 0.000 0.490 68 Q N 1.953 121.770 119.800 0.027 0.000 2.372 68 Q HA 0.732 5.069 4.340 -0.004 0.000 0.273 68 Q C -0.709 175.314 176.000 0.039 0.000 1.078 68 Q CA -0.976 54.840 55.803 0.022 0.000 0.806 68 Q CB 1.927 30.624 28.738 -0.068 0.000 1.332 68 Q HN 0.522 nan 8.270 nan 0.000 0.435 69 T N 0.114 114.704 114.554 0.060 0.000 2.990 69 T HA 0.144 4.491 4.350 -0.004 0.000 0.296 69 T C 0.715 175.407 174.700 -0.014 0.000 1.189 69 T CA -0.589 61.538 62.100 0.044 0.000 0.938 69 T CB 0.320 69.258 68.868 0.116 0.000 1.994 69 T HN 0.593 nan 8.240 nan 0.000 0.584 70 E N 0.665 120.855 120.200 -0.015 0.000 2.170 70 E HA 0.015 4.363 4.350 -0.004 0.000 0.191 70 E C 1.299 177.868 176.600 -0.052 0.000 0.981 70 E CA 0.993 57.373 56.400 -0.035 0.000 0.830 70 E CB 0.184 29.867 29.700 -0.027 0.000 0.775 70 E HN 0.588 nan 8.360 nan 0.000 0.470 71 E N -0.593 119.575 120.200 -0.054 0.000 2.641 71 E HA 0.156 4.504 4.350 -0.004 0.000 0.224 71 E C -0.086 176.453 176.600 -0.102 0.000 0.951 71 E CA -0.041 56.317 56.400 -0.069 0.000 1.102 71 E CB 1.178 30.848 29.700 -0.051 0.000 1.091 71 E HN 0.025 nan 8.360 nan 0.000 0.507 72 Q N 0.910 120.626 119.800 -0.139 0.000 2.423 72 Q HA 0.494 4.831 4.340 -0.004 0.000 0.278 72 Q C -1.582 174.222 176.000 -0.327 0.000 1.097 72 Q CA -1.008 54.639 55.803 -0.261 0.000 0.809 72 Q CB 2.835 31.347 28.738 -0.377 0.000 1.391 72 Q HN -0.036 nan 8.270 nan 0.000 0.428 73 L N 2.361 123.384 121.223 -0.334 0.000 2.316 73 L HA 0.360 4.698 4.340 -0.004 0.000 0.280 73 L C -1.241 175.507 176.870 -0.205 0.000 1.006 73 L CA -0.194 54.495 54.840 -0.252 0.000 0.836 73 L CB 0.667 42.584 42.059 -0.236 0.000 1.221 73 L HN 0.584 nan 8.230 nan 0.000 0.418 74 H N 3.971 123.108 119.070 0.113 0.000 2.548 74 H HA 0.453 5.007 4.556 -0.003 0.000 0.331 74 H C -0.727 174.906 175.328 0.508 0.000 1.093 74 H CA -0.385 55.849 56.048 0.310 0.000 1.367 74 H CB 1.250 31.178 29.762 0.277 0.000 1.455 74 H HN 0.634 nan 8.280 nan 0.000 0.519 75 C N 1.810 121.454 119.300 0.573 0.000 2.626 75 C HA 0.497 4.955 4.460 -0.004 0.000 0.310 75 C C 0.533 175.498 174.990 -0.043 0.000 1.191 75 C CA -0.712 58.519 59.018 0.355 0.000 1.517 75 C CB 1.874 29.844 27.740 0.382 0.000 2.102 75 C HN 0.836 nan 8.230 nan 0.000 0.479 76 T N 1.003 115.298 114.554 -0.430 0.000 2.952 76 T HA 0.659 5.007 4.350 -0.004 0.000 0.305 76 T C -1.582 172.630 174.700 -0.813 0.000 1.064 76 T CA -0.270 61.310 62.100 -0.867 0.000 1.008 76 T CB 1.428 69.267 68.868 -1.715 0.000 1.078 76 T HN 0.754 nan 8.240 nan 0.000 0.459 77 V N 6.052 125.363 119.914 -1.004 0.000 2.680 77 V HA 0.705 4.823 4.120 -0.004 0.000 0.309 77 V C -1.732 173.786 176.094 -0.960 0.000 1.052 77 V CA -0.726 60.826 62.300 -1.247 0.000 0.908 77 V CB 1.507 32.358 31.823 -1.620 0.000 1.001 77 V HN 0.936 nan 8.190 nan 0.000 0.431 78 Y N 6.098 126.080 120.300 -0.530 0.000 2.478 78 Y HA 0.621 5.169 4.550 -0.004 0.000 0.329 78 Y C 0.707 176.427 175.900 -0.299 0.000 0.967 78 Y CA -0.665 57.232 58.100 -0.338 0.000 1.255 78 Y CB 0.712 39.012 38.460 -0.267 0.000 1.103 78 Y HN 0.530 nan 8.280 nan 0.000 0.497 84 Q N 0.912 120.695 119.800 -0.029 0.000 2.293 84 Q HA 0.852 5.190 4.340 -0.004 0.000 0.261 84 Q C -0.232 175.737 176.000 -0.053 0.000 0.960 84 Q CA -0.818 54.965 55.803 -0.034 0.000 0.882 84 Q CB 1.536 30.257 28.738 -0.029 0.000 1.275 84 Q HN 0.253 nan 8.270 nan 0.000 0.445 85 A N 2.347 125.132 122.820 -0.057 0.000 2.425 85 A HA 0.515 4.832 4.320 -0.004 0.000 0.249 85 A C -0.157 177.375 177.584 -0.087 0.000 1.084 85 A CA 0.003 51.989 52.037 -0.084 0.000 0.781 85 A CB 0.807 19.760 19.000 -0.078 0.000 1.019 85 A HN 0.766 nan 8.150 nan 0.000 0.490 86 S N 0.625 116.253 115.700 -0.121 0.000 2.580 86 S HA 0.467 4.935 4.470 -0.004 0.000 0.281 86 S C -0.434 174.082 174.600 -0.140 0.000 1.129 86 S CA -0.789 57.350 58.200 -0.101 0.000 0.862 86 S CB 0.764 63.919 63.200 -0.076 0.000 1.090 86 S HN 1.205 nan 8.310 nan 0.000 0.451 87 R N 2.247 122.690 120.500 -0.095 0.000 2.734 87 R HA 0.434 4.772 4.340 -0.004 0.000 0.266 87 R C -2.621 173.628 176.300 -0.086 0.000 1.044 87 R CA -0.916 55.128 56.100 -0.094 0.000 1.128 87 R CB -0.991 29.303 30.300 -0.010 0.000 1.010 87 R HN 0.272 nan 8.270 nan 0.000 0.461 88 P HA -0.068 nan 4.420 nan 0.000 0.265 88 P C -0.204 177.121 177.300 0.041 0.000 1.187 88 P CA 0.213 63.300 63.100 -0.022 0.000 0.766 88 P CB 0.606 32.385 31.700 0.131 0.000 0.820 89 T N 0.823 115.407 114.554 0.050 0.000 2.754 89 T HA 0.227 4.574 4.350 -0.004 0.000 0.286 89 T C -1.746 173.004 174.700 0.083 0.000 0.997 89 T CA -1.463 60.669 62.100 0.054 0.000 0.982 89 T CB -0.077 68.817 68.868 0.043 0.000 1.027 89 T HN 0.154 nan 8.240 nan 0.000 0.529 90 P HA 0.007 nan 4.420 nan 0.000 0.218 90 P C 0.917 178.261 177.300 0.072 0.000 1.149 90 P CA 0.859 63.997 63.100 0.062 0.000 0.817 90 P CB 0.027 31.753 31.700 0.044 0.000 0.785 91 D N -0.730 119.715 120.400 0.074 0.000 2.162 91 D HA -0.088 4.549 4.640 -0.004 0.000 0.203 91 D C 1.870 178.240 176.300 0.116 0.000 0.967 91 D CA 0.892 54.939 54.000 0.078 0.000 0.840 91 D CB -0.357 40.482 40.800 0.065 0.000 0.972 91 D HN 0.283 nan 8.370 nan 0.000 0.482 92 E N 0.287 120.586 120.200 0.164 0.000 2.110 92 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 92 E C 2.242 179.032 176.600 0.316 0.000 0.988 92 E CA 0.427 57.009 56.400 0.304 0.000 0.804 92 E CB -0.012 29.893 29.700 0.342 0.000 0.745 92 E HN 0.265 nan 8.360 nan 0.000 0.458 93 L N 1.024 122.381 121.223 0.225 0.000 2.141 93 L HA -0.159 4.178 4.340 -0.004 0.000 0.209 93 L C 2.480 179.369 176.870 0.030 0.000 1.094 93 L CA 0.691 55.599 54.840 0.112 0.000 0.763 93 L CB -0.239 41.887 42.059 0.111 0.000 0.908 93 L HN 0.070 nan 8.230 nan 0.000 0.437 94 E N 0.430 120.663 120.200 0.055 0.000 2.085 94 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 94 E C 2.282 178.898 176.600 0.028 0.000 0.994 94 E CA 1.463 57.887 56.400 0.040 0.000 0.801 94 E CB -0.196 29.533 29.700 0.048 0.000 0.743 94 E HN 0.446 nan 8.360 nan 0.000 0.453 95 A N 0.611 123.446 122.820 0.025 0.000 1.986 95 A HA -0.176 4.142 4.320 -0.004 0.000 0.220 95 A C 2.569 180.112 177.584 -0.067 0.000 1.171 95 A CA 1.695 53.730 52.037 -0.002 0.000 0.640 95 A CB -0.527 18.491 19.000 0.029 0.000 0.811 95 A HN 0.164 nan 8.150 nan 0.000 0.451 96 V N -0.476 119.346 119.914 -0.154 0.000 2.323 96 V HA -0.208 3.910 4.120 -0.004 0.000 0.244 96 V C 2.547 178.728 176.094 0.146 0.000 1.041 96 V CA 1.974 64.209 62.300 -0.108 0.000 1.025 96 V CB -0.808 30.856 31.823 -0.265 0.000 0.656 96 V HN 0.514 nan 8.190 nan 0.000 0.451 97 R N 0.241 120.788 120.500 0.078 0.000 2.083 97 R HA -0.151 4.186 4.340 -0.004 0.000 0.237 97 R C 2.461 178.834 176.300 0.122 0.000 1.137 97 R CA 1.320 57.481 56.100 0.101 0.000 0.951 97 R CB -0.335 29.994 30.300 0.048 0.000 0.851 97 R HN 0.387 nan 8.270 nan 0.000 0.434 98 K N -0.035 120.421 120.400 0.093 0.000 2.063 98 K HA -0.207 4.110 4.320 -0.004 0.000 0.208 98 K C 1.969 178.628 176.600 0.099 0.000 1.048 98 K CA 1.350 57.689 56.287 0.087 0.000 0.928 98 K CB -0.545 31.999 32.500 0.073 0.000 0.713 98 K HN 0.264 nan 8.250 nan 0.000 0.442 99 Y N 0.394 120.656 120.300 -0.063 0.000 2.200 99 Y HA -0.148 4.399 4.550 -0.005 0.000 0.290 99 Y C 1.676 177.385 175.900 -0.319 0.000 1.137 99 Y CA 1.317 59.288 58.100 -0.214 0.000 1.163 99 Y CB -0.312 37.947 38.460 -0.335 0.000 0.988 99 Y HN -0.078 nan 8.280 nan 0.000 0.518 100 F N 0.562 120.438 119.950 -0.123 0.000 2.765 100 F HA 0.114 4.638 4.527 -0.005 0.000 0.302 100 F C 0.630 176.385 175.800 -0.075 0.000 1.111 100 F CA 0.355 58.233 58.000 -0.203 0.000 1.359 100 F CB -0.380 38.525 39.000 -0.160 0.000 1.097 100 F HN -0.030 nan 8.300 nan 0.000 0.577 101 Q N 0.157 120.028 119.800 0.118 0.000 2.452 101 Q HA -0.224 4.113 4.340 -0.004 0.000 0.318 101 Q C 0.674 176.775 176.000 0.168 0.000 1.386 101 Q CA -0.116 55.783 55.803 0.161 0.000 0.872 101 Q CB -1.672 27.227 28.738 0.269 0.000 1.151 101 Q HN 0.289 nan 8.270 nan 0.000 0.417 102 L N 0.328 121.625 121.223 0.123 0.000 2.633 102 L HA -0.065 4.272 4.340 -0.004 0.000 0.235 102 L C 1.493 178.385 176.870 0.038 0.000 1.163 102 L CA 1.553 56.437 54.840 0.073 0.000 0.859 102 L CB -0.165 41.916 42.059 0.036 0.000 0.973 102 L HN 0.271 nan 8.230 nan 0.000 0.451 103 D N -1.493 118.933 120.400 0.043 0.000 2.271 103 D HA 0.017 4.654 4.640 -0.004 0.000 0.206 103 D C 0.746 177.033 176.300 -0.022 0.000 0.967 103 D CA 0.296 54.300 54.000 0.006 0.000 0.867 103 D CB 0.424 41.229 40.800 0.008 0.000 0.960 103 D HN -0.009 nan 8.370 nan 0.000 0.509 104 V N 2.189 122.104 119.914 0.002 0.000 2.403 104 V HA 0.021 4.139 4.120 -0.004 0.000 0.265 104 V C 0.509 176.558 176.094 -0.075 0.000 1.034 104 V CA 0.296 62.544 62.300 -0.087 0.000 1.036 104 V CB 0.508 32.257 31.823 -0.124 0.000 1.032 104 V HN -0.005 nan 8.190 nan 0.000 0.478 105 T N 7.158 121.628 114.554 -0.140 0.000 2.752 105 T HA 0.126 4.474 4.350 -0.004 0.000 0.295 105 T C 0.946 175.572 174.700 -0.124 0.000 0.923 105 T CA -0.206 61.824 62.100 -0.117 0.000 1.112 105 T CB 0.901 69.689 68.868 -0.135 0.000 0.884 105 T HN 0.471 nan 8.240 nan 0.000 0.525 106 L N 4.462 125.659 121.223 -0.042 0.000 2.109 106 L HA 0.096 4.434 4.340 -0.004 0.000 0.207 106 L C 2.483 179.337 176.870 -0.026 0.000 1.086 106 L CA 1.565 56.424 54.840 0.032 0.000 0.760 106 L CB -0.908 41.171 42.059 0.033 0.000 0.910 106 L HN 0.767 nan 8.230 nan 0.000 0.437 107 A N -1.280 121.480 122.820 -0.100 0.000 1.940 107 A HA -0.239 4.078 4.320 -0.004 0.000 0.219 107 A C 2.152 179.720 177.584 -0.027 0.000 1.176 107 A CA 1.638 53.631 52.037 -0.074 0.000 0.631 107 A CB -0.399 18.548 19.000 -0.088 0.000 0.814 107 A HN 0.543 nan 8.150 nan 0.000 0.446 108 Q N -0.337 119.394 119.800 -0.116 0.000 2.020 108 Q HA -0.051 4.287 4.340 -0.004 0.000 0.198 108 Q C 2.272 178.121 176.000 -0.252 0.000 0.974 108 Q CA 1.310 57.008 55.803 -0.176 0.000 0.829 108 Q CB -0.550 28.039 28.738 -0.249 0.000 0.894 108 Q HN 0.714 nan 8.270 nan 0.000 0.433 109 L N -0.416 120.539 121.223 -0.448 0.000 2.042 109 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 109 L C 2.450 178.741 176.870 -0.965 0.000 1.076 109 L CA 1.328 55.546 54.840 -1.037 0.000 0.749 109 L CB -0.686 40.628 42.059 -1.242 0.000 0.893 109 L HN 0.151 nan 8.230 nan 0.000 0.432 110 Y N -0.806 119.290 120.300 -0.341 0.000 2.165 110 Y HA -0.306 4.241 4.550 -0.004 0.000 0.286 110 Y C 2.897 178.874 175.900 0.130 0.000 1.155 110 Y CA 1.810 60.014 58.100 0.174 0.000 1.164 110 Y CB -0.618 37.986 38.460 0.241 0.000 0.978 110 Y HN 0.256 nan 8.280 nan 0.000 0.513 111 H N -1.254 117.867 119.070 0.084 0.000 2.387 111 H HA -0.201 4.353 4.556 -0.003 0.000 0.299 111 H C 2.113 177.425 175.328 -0.027 0.000 1.090 111 H CA 2.083 58.154 56.048 0.039 0.000 1.332 111 H CB -0.194 29.564 29.762 -0.007 0.000 1.386 111 H HN 0.515 nan 8.280 nan 0.000 0.516 112 H N -0.269 118.704 119.070 -0.162 0.000 2.333 112 H HA -0.119 4.435 4.556 -0.003 0.000 0.302 112 H C 2.037 177.239 175.328 -0.210 0.000 1.075 112 H CA 2.004 57.907 56.048 -0.241 0.000 1.348 112 H CB -0.333 29.178 29.762 -0.419 0.000 1.393 112 H HN 0.283 nan 8.280 nan 0.000 0.509 113 W N 0.422 121.566 121.300 -0.259 0.000 2.402 113 W HA 0.103 4.761 4.660 -0.003 0.000 0.286 113 W C 2.563 178.897 176.519 -0.310 0.000 1.221 113 W CA 1.110 58.125 57.345 -0.550 0.000 1.257 113 W CB -1.165 27.400 29.460 -1.491 0.000 1.120 113 W HN 0.431 nan 8.180 nan 0.000 0.551 114 G N -0.571 108.299 108.800 0.116 0.000 2.448 114 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.218 114 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.218 114 G C 1.703 176.602 174.900 -0.002 0.000 1.135 114 G CA 1.175 46.389 45.100 0.191 0.000 0.784 114 G HN 0.261 nan 8.290 nan 0.000 0.543 115 S N 0.056 115.658 115.700 -0.164 0.000 2.406 115 S HA -0.055 4.412 4.470 -0.004 0.000 0.228 115 S C 2.141 176.670 174.600 -0.118 0.000 1.020 115 S CA 1.593 59.672 58.200 -0.202 0.000 0.965 115 S CB -0.108 62.914 63.200 -0.296 0.000 0.798 115 S HN 0.544 nan 8.310 nan 0.000 0.488 116 V N -1.425 118.409 119.914 -0.132 0.000 3.427 116 V HA 0.466 4.584 4.120 -0.004 0.000 0.305 116 V C -0.204 175.925 176.094 0.058 0.000 1.412 116 V CA -0.079 62.181 62.300 -0.068 0.000 1.086 116 V CB 0.165 31.892 31.823 -0.159 0.000 0.964 116 V HN 0.338 nan 8.190 nan 0.000 0.439 117 D N -0.748 119.726 120.400 0.124 0.000 2.927 117 D HA 0.387 5.025 4.640 -0.004 0.000 0.219 117 D C 0.248 176.696 176.300 0.246 0.000 1.248 117 D CA 0.166 54.315 54.000 0.250 0.000 0.861 117 D CB 2.673 43.736 40.800 0.438 0.000 1.677 117 D HN 0.024 nan 8.370 nan 0.000 0.511 118 S N 1.421 117.254 115.700 0.222 0.000 2.398 118 S HA -0.103 4.365 4.470 -0.004 0.000 0.220 118 S C 1.672 176.375 174.600 0.173 0.000 1.046 118 S CA 0.206 58.504 58.200 0.163 0.000 0.953 118 S CB -0.368 62.899 63.200 0.111 0.000 0.856 118 S HN 0.641 nan 8.310 nan 0.000 0.506 119 H N 0.731 119.850 119.070 0.080 0.000 2.390 119 H HA -0.127 4.426 4.556 -0.004 0.000 0.298 119 H C 1.973 177.367 175.328 0.111 0.000 1.106 119 H CA 1.685 57.743 56.048 0.016 0.000 1.297 119 H CB -0.402 29.235 29.762 -0.208 0.000 1.375 119 H HN 0.423 nan 8.280 nan 0.000 0.509 120 F N 1.595 121.649 119.950 0.173 0.000 2.075 120 F HA -0.194 4.331 4.527 -0.004 0.000 0.297 120 F C 3.035 178.825 175.800 -0.017 0.000 1.113 120 F CA 1.968 60.015 58.000 0.078 0.000 1.218 120 F CB -0.479 38.610 39.000 0.148 0.000 0.984 120 F HN 0.181 nan 8.300 nan 0.000 0.472 121 Q N 0.193 120.151 119.800 0.262 0.000 2.308 121 Q HA -0.286 4.051 4.340 -0.004 0.000 0.209 121 Q C 2.118 178.110 176.000 -0.013 0.000 0.985 121 Q CA 1.984 57.870 55.803 0.138 0.000 0.881 121 Q CB -0.257 28.567 28.738 0.143 0.000 0.917 121 Q HN 0.714 nan 8.270 nan 0.000 0.443 122 E N -1.125 119.026 120.200 -0.083 0.000 2.030 122 E HA -0.115 4.232 4.350 -0.004 0.000 0.189 122 E C 1.735 178.238 176.600 -0.162 0.000 0.974 122 E CA 1.135 57.464 56.400 -0.119 0.000 0.807 122 E CB 0.186 29.793 29.700 -0.155 0.000 0.771 122 E HN 0.265 nan 8.360 nan 0.000 0.451 123 V N 1.359 121.098 119.914 -0.293 0.000 2.913 123 V HA -0.096 4.021 4.120 -0.004 0.000 0.260 123 V C 1.970 177.935 176.094 -0.214 0.000 1.098 123 V CA 1.307 63.463 62.300 -0.240 0.000 1.121 123 V CB -0.346 31.260 31.823 -0.361 0.000 0.714 123 V HN 0.357 nan 8.190 nan 0.000 0.487 124 A N -0.857 121.729 122.820 -0.391 0.000 2.265 124 A HA 0.037 4.355 4.320 -0.004 0.000 0.213 124 A C 1.950 179.562 177.584 0.047 0.000 1.255 124 A CA 0.436 52.269 52.037 -0.340 0.000 0.862 124 A CB -0.172 18.458 19.000 -0.617 0.000 0.852 124 A HN 0.512 nan 8.150 nan 0.000 0.484 125 Q N -0.232 119.584 119.800 0.027 0.000 2.514 125 Q HA 0.082 4.420 4.340 -0.004 0.000 0.208 125 Q C 1.423 177.431 176.000 0.014 0.000 0.938 125 Q CA 0.950 56.777 55.803 0.039 0.000 0.892 125 Q CB -0.401 28.342 28.738 0.008 0.000 1.050 125 Q HN 0.669 nan 8.270 nan 0.000 0.595 126 K N 0.081 120.479 120.400 -0.004 0.000 2.211 126 K HA -0.001 4.316 4.320 -0.004 0.000 0.203 126 K C -0.021 176.369 176.600 -0.350 0.000 1.050 126 K CA 0.713 56.899 56.287 -0.169 0.000 0.945 126 K CB 0.090 32.478 32.500 -0.187 0.000 0.732 126 K HN -0.018 nan 8.250 nan 0.000 0.451 127 F N 1.652 121.585 119.950 -0.027 0.000 2.359 127 F HA 0.282 4.806 4.527 -0.005 0.000 0.370 127 F C 0.075 175.931 175.800 0.094 0.000 1.077 127 F CA -0.713 57.286 58.000 -0.002 0.000 1.136 127 F CB 1.013 39.987 39.000 -0.043 0.000 1.387 127 F HN -0.163 nan 8.300 nan 0.000 0.468 128 Q N 0.168 120.048 119.800 0.134 0.000 2.333 128 Q HA 0.614 4.952 4.340 -0.004 0.000 0.266 128 Q C 0.881 176.878 176.000 -0.005 0.000 1.053 128 Q CA -0.566 55.258 55.803 0.036 0.000 0.890 128 Q CB 1.984 30.660 28.738 -0.104 0.000 1.337 128 Q HN 0.788 nan 8.270 nan 0.000 0.474 129 G N -0.253 108.473 108.800 -0.123 0.000 2.179 129 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.257 129 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.257 129 G C -0.187 174.723 174.900 0.016 0.000 1.010 129 G CA 0.208 45.263 45.100 -0.075 0.000 0.736 129 G HN 0.329 nan 8.290 nan 0.000 0.513 130 V N 2.244 122.243 119.914 0.141 0.000 2.284 130 V HA 0.467 4.584 4.120 -0.004 0.000 0.260 130 V C 1.016 177.216 176.094 0.178 0.000 1.084 130 V CA 0.137 62.526 62.300 0.148 0.000 0.894 130 V CB 0.058 31.996 31.823 0.191 0.000 1.119 130 V HN 0.713 nan 8.190 nan 0.000 0.484 131 R N 4.763 125.295 120.500 0.054 0.000 2.944 131 R HA 0.820 5.158 4.340 -0.004 0.000 0.233 131 R C -1.011 175.049 176.300 -0.400 0.000 1.346 131 R CA -1.035 55.050 56.100 -0.025 0.000 1.082 131 R CB 1.346 31.719 30.300 0.122 0.000 1.434 131 R HN 0.351 nan 8.270 nan 0.000 0.510 132 L N 1.646 122.316 121.223 -0.922 0.000 2.317 132 L HA 0.422 4.760 4.340 -0.004 0.000 0.281 132 L C -0.310 176.178 176.870 -0.638 0.000 1.024 132 L CA -1.052 53.239 54.840 -0.916 0.000 0.810 132 L CB 1.716 42.909 42.059 -1.443 0.000 1.240 132 L HN 0.436 nan 8.230 nan 0.000 0.427 133 L N 2.882 123.758 121.223 -0.578 0.000 2.380 133 L HA 0.246 4.583 4.340 -0.004 0.000 0.273 133 L C 0.493 177.042 176.870 -0.534 0.000 1.138 133 L CA -0.357 54.029 54.840 -0.757 0.000 0.832 133 L CB 0.509 42.034 42.059 -0.889 0.000 1.124 133 L HN 0.499 nan 8.230 nan 0.000 0.454 134 R N 3.119 123.321 120.500 -0.497 0.000 2.608 134 R HA 0.141 4.478 4.340 -0.004 0.000 0.277 134 R C -0.421 175.846 176.300 -0.055 0.000 1.341 134 R CA 0.001 55.988 56.100 -0.190 0.000 1.199 134 R CB -0.063 30.197 30.300 -0.067 0.000 1.156 134 R HN 0.518 nan 8.270 nan 0.000 0.558 135 Q N 1.366 121.150 119.800 -0.027 0.000 2.260 135 Q HA 0.115 4.453 4.340 -0.004 0.000 0.238 135 Q C -0.637 175.407 176.000 0.073 0.000 0.948 135 Q CA -0.650 55.218 55.803 0.108 0.000 0.895 135 Q CB 1.073 29.864 28.738 0.088 0.000 1.218 135 Q HN 0.537 nan 8.270 nan 0.000 0.470 136 D N 1.255 121.698 120.400 0.071 0.000 2.390 136 D HA 0.038 4.676 4.640 -0.004 0.000 0.249 136 D C -1.879 174.417 176.300 -0.007 0.000 1.144 136 D CA -1.503 52.512 54.000 0.026 0.000 0.880 136 D CB 1.042 41.851 40.800 0.014 0.000 1.182 136 D HN 0.125 nan 8.370 nan 0.000 0.451 137 P HA -0.204 nan 4.420 nan 0.000 0.216 137 P C 1.486 178.787 177.300 0.001 0.000 1.157 137 P CA 0.898 63.992 63.100 -0.010 0.000 0.880 137 P CB 0.104 31.795 31.700 -0.015 0.000 0.791 138 I N -0.243 120.347 120.570 0.033 0.000 2.113 138 I HA -0.226 3.942 4.170 -0.004 0.000 0.238 138 I C 2.444 178.510 176.117 -0.085 0.000 1.070 138 I CA 1.707 63.083 61.300 0.127 0.000 1.332 138 I CB -1.619 36.505 38.000 0.207 0.000 1.044 138 I HN 0.133 nan 8.210 nan 0.000 0.402 139 E N 0.128 120.007 120.200 -0.536 0.000 2.097 139 E HA -0.305 4.042 4.350 -0.004 0.000 0.196 139 E C 2.498 178.764 176.600 -0.557 0.000 1.000 139 E CA 2.066 57.625 56.400 -1.402 0.000 0.804 139 E CB -0.100 29.061 29.700 -0.898 0.000 0.740 139 E HN 0.536 nan 8.360 nan 0.000 0.454 140 C N 0.384 119.587 119.300 -0.162 0.000 2.446 140 C HA -0.049 4.409 4.460 -0.004 0.000 0.277 140 C C 2.636 177.739 174.990 0.188 0.000 1.275 140 C CA 0.621 59.702 59.018 0.105 0.000 1.727 140 C CB -1.219 26.611 27.740 0.150 0.000 2.010 140 C HN 0.606 nan 8.230 nan 0.000 0.486 141 L N -0.402 120.855 121.223 0.057 0.000 1.970 141 L HA -0.123 4.214 4.340 -0.004 0.000 0.212 141 L C 2.376 179.214 176.870 -0.052 0.000 1.071 141 L CA 2.271 57.085 54.840 -0.043 0.000 0.751 141 L CB -0.565 41.373 42.059 -0.200 0.000 0.889 141 L HN 0.323 nan 8.230 nan 0.000 0.432 142 F N -0.850 119.172 119.950 0.121 0.000 2.325 142 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 142 F C 2.644 178.527 175.800 0.138 0.000 1.090 142 F CA 1.022 59.133 58.000 0.184 0.000 1.392 142 F CB -0.397 38.806 39.000 0.339 0.000 1.053 142 F HN 0.038 nan 8.300 nan 0.000 0.521 143 S N -0.228 115.611 115.700 0.230 0.000 2.368 143 S HA -0.152 4.316 4.470 -0.004 0.000 0.225 143 S C 1.701 176.171 174.600 -0.218 0.000 1.030 143 S CA 1.207 59.388 58.200 -0.033 0.000 0.999 143 S CB -0.564 62.582 63.200 -0.090 0.000 0.844 143 S HN 0.305 nan 8.310 nan 0.000 0.459 144 F N 0.912 120.899 119.950 0.062 0.000 2.710 144 F HA 0.277 4.801 4.527 -0.004 0.000 0.298 144 F C 1.734 177.528 175.800 -0.010 0.000 1.137 144 F CA 0.141 58.166 58.000 0.042 0.000 1.444 144 F CB -0.257 38.772 39.000 0.049 0.000 1.111 144 F HN 0.145 nan 8.300 nan 0.000 0.580 145 I N -1.168 119.473 120.570 0.117 0.000 2.546 145 I HA -0.268 3.900 4.170 -0.004 0.000 0.255 145 I C 1.650 177.796 176.117 0.048 0.000 1.163 145 I CA 0.756 62.084 61.300 0.047 0.000 1.457 145 I CB -0.428 37.595 38.000 0.038 0.000 1.092 145 I HN 0.211 nan 8.210 nan 0.000 0.434 146 C N 0.214 119.522 119.300 0.012 0.000 2.594 146 C HA 0.010 4.467 4.460 -0.004 0.000 0.265 146 C C 2.997 177.946 174.990 -0.068 0.000 1.351 146 C CA 0.678 59.666 59.018 -0.050 0.000 1.744 146 C CB -1.175 26.500 27.740 -0.109 0.000 1.890 146 C HN 0.599 nan 8.230 nan 0.000 0.551 147 S N 1.551 117.240 115.700 -0.018 0.000 2.414 147 S HA -0.050 4.417 4.470 -0.004 0.000 0.227 147 S C 1.018 175.692 174.600 0.123 0.000 1.022 147 S CA 0.701 58.936 58.200 0.058 0.000 0.958 147 S CB -0.735 62.600 63.200 0.225 0.000 0.797 147 S HN 0.667 nan 8.310 nan 0.000 0.493 148 S N 2.267 118.039 115.700 0.121 0.000 2.563 148 S HA 0.141 4.609 4.470 -0.004 0.000 0.294 148 S C 0.252 174.954 174.600 0.170 0.000 1.279 148 S CA -0.012 58.273 58.200 0.141 0.000 1.069 148 S CB -0.575 62.700 63.200 0.124 0.000 0.828 148 S HN 0.573 nan 8.310 nan 0.000 0.497 149 N N 1.542 120.343 118.700 0.169 0.000 2.714 149 N HA -0.217 4.520 4.740 -0.004 0.000 0.253 149 N C -0.831 174.773 175.510 0.157 0.000 1.024 149 N CA 1.168 54.322 53.050 0.174 0.000 0.726 149 N CB -1.261 37.364 38.487 0.231 0.000 0.908 149 N HN 0.853 nan 8.380 nan 0.000 0.542 150 N N -0.095 118.689 118.700 0.140 0.000 2.961 150 N HA 0.247 4.985 4.740 -0.004 0.000 0.245 150 N C -1.673 173.923 175.510 0.144 0.000 1.404 150 N CA -0.536 52.583 53.050 0.115 0.000 0.880 150 N CB 0.842 39.369 38.487 0.066 0.000 1.461 150 N HN 0.389 nan 8.380 nan 0.000 0.510 151 N N 0.609 119.388 118.700 0.132 0.000 2.417 151 N HA 0.393 5.130 4.740 -0.004 0.000 0.300 151 N C 1.359 176.977 175.510 0.181 0.000 1.102 151 N CA -0.681 52.469 53.050 0.167 0.000 0.886 151 N CB 1.476 40.049 38.487 0.143 0.000 1.203 151 N HN 0.545 nan 8.380 nan 0.000 0.496 152 I N 0.249 120.966 120.570 0.245 0.000 2.236 152 I HA -0.369 3.798 4.170 -0.004 0.000 0.249 152 I C 2.304 178.570 176.117 0.249 0.000 1.102 152 I CA 1.815 63.305 61.300 0.317 0.000 1.365 152 I CB -0.564 37.621 38.000 0.308 0.000 1.051 152 I HN 0.832 nan 8.210 nan 0.000 0.420 153 A N 0.543 123.471 122.820 0.179 0.000 1.883 153 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 153 A C 2.476 180.126 177.584 0.111 0.000 1.186 153 A CA 1.497 53.619 52.037 0.142 0.000 0.624 153 A CB -0.540 18.528 19.000 0.113 0.000 0.822 153 A HN 0.272 nan 8.150 nan 0.000 0.444 154 R N -0.502 120.051 120.500 0.088 0.000 2.062 154 R HA -0.066 4.272 4.340 -0.004 0.000 0.231 154 R C 2.113 178.420 176.300 0.011 0.000 1.136 154 R CA 1.628 57.757 56.100 0.048 0.000 0.948 154 R CB -0.678 29.647 30.300 0.041 0.000 0.845 154 R HN 0.664 nan 8.270 nan 0.000 0.430 155 I N 0.386 120.948 120.570 -0.014 0.000 2.194 155 I HA -0.313 3.855 4.170 -0.004 0.000 0.246 155 I C 2.184 178.196 176.117 -0.176 0.000 1.093 155 I CA 1.690 62.882 61.300 -0.181 0.000 1.355 155 I CB -0.733 37.035 38.000 -0.387 0.000 1.046 155 I HN 0.175 nan 8.210 nan 0.000 0.413 156 T N 0.698 115.272 114.554 0.033 0.000 2.652 156 T HA -0.149 4.199 4.350 -0.004 0.000 0.267 156 T C 2.012 176.752 174.700 0.066 0.000 1.039 156 T CA 1.613 63.799 62.100 0.142 0.000 1.153 156 T CB -0.955 68.057 68.868 0.241 0.000 0.863 156 T HN 0.603 nan 8.240 nan 0.000 0.428 157 G N 1.505 110.332 108.800 0.045 0.000 2.459 157 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.217 157 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.217 157 G C 1.606 176.500 174.900 -0.009 0.000 1.183 157 G CA 0.980 46.093 45.100 0.022 0.000 0.776 157 G HN 0.411 nan 8.290 nan 0.000 0.552 158 M N 0.020 119.602 119.600 -0.031 0.000 2.082 158 M HA -0.111 4.366 4.480 -0.004 0.000 0.258 158 M C 2.663 178.931 176.300 -0.052 0.000 1.069 158 M CA 1.201 56.472 55.300 -0.049 0.000 1.102 158 M CB -0.537 32.019 32.600 -0.073 0.000 1.336 158 M HN 0.119 nan 8.290 nan 0.000 0.404 159 V N 0.277 120.157 119.914 -0.056 0.000 2.515 159 V HA -0.208 3.909 4.120 -0.004 0.000 0.250 159 V C 1.994 178.087 176.094 -0.002 0.000 1.058 159 V CA 1.706 63.997 62.300 -0.014 0.000 1.064 159 V CB -0.787 31.049 31.823 0.022 0.000 0.675 159 V HN 0.479 nan 8.190 nan 0.000 0.461 160 E N 0.098 120.302 120.200 0.007 0.000 2.047 160 E HA -0.177 4.170 4.350 -0.004 0.000 0.191 160 E C 2.496 179.062 176.600 -0.057 0.000 0.987 160 E CA 1.105 57.505 56.400 -0.000 0.000 0.799 160 E CB -0.163 29.546 29.700 0.015 0.000 0.752 160 E HN 0.544 nan 8.360 nan 0.000 0.449 161 R N 0.412 120.873 120.500 -0.065 0.000 2.075 161 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 161 R C 2.536 178.746 176.300 -0.150 0.000 1.126 161 R CA 0.744 56.783 56.100 -0.102 0.000 0.963 161 R CB -0.451 29.808 30.300 -0.067 0.000 0.858 161 R HN 0.119 nan 8.270 nan 0.000 0.435 162 L N 0.903 122.058 121.223 -0.114 0.000 2.013 162 L HA -0.251 4.086 4.340 -0.004 0.000 0.212 162 L C 2.100 178.857 176.870 -0.187 0.000 1.073 162 L CA 1.825 56.598 54.840 -0.111 0.000 0.753 162 L CB -0.619 41.358 42.059 -0.135 0.000 0.890 162 L HN 0.178 nan 8.230 nan 0.000 0.432 163 C N -0.576 118.582 119.300 -0.238 0.000 2.446 163 C HA -0.134 4.324 4.460 -0.004 0.000 0.277 163 C C 2.694 177.450 174.990 -0.389 0.000 1.275 163 C CA 0.914 59.772 59.018 -0.267 0.000 1.727 163 C CB -0.986 26.679 27.740 -0.125 0.000 2.010 163 C HN 0.640 nan 8.230 nan 0.000 0.486 164 Q N 0.636 120.177 119.800 -0.431 0.000 2.124 164 Q HA -0.143 4.194 4.340 -0.004 0.000 0.202 164 Q C 2.447 178.040 176.000 -0.679 0.000 0.977 164 Q CA 1.778 57.141 55.803 -0.732 0.000 0.850 164 Q CB -0.262 28.263 28.738 -0.356 0.000 0.901 164 Q HN 0.773 nan 8.270 nan 0.000 0.429 165 A N 0.067 122.542 122.820 -0.576 0.000 1.854 165 A HA -0.063 4.254 4.320 -0.004 0.000 0.214 165 A C 1.207 178.215 177.584 -0.960 0.000 1.192 165 A CA 1.031 52.552 52.037 -0.859 0.000 0.611 165 A CB -0.197 18.050 19.000 -1.255 0.000 0.832 165 A HN 0.362 nan 8.150 nan 0.000 0.442 166 F N -0.576 119.166 119.950 -0.347 0.000 2.688 166 F HA 0.382 4.906 4.527 -0.004 0.000 0.310 166 F C 1.168 176.826 175.800 -0.236 0.000 1.098 166 F CA -0.254 57.583 58.000 -0.273 0.000 1.228 166 F CB 0.293 39.118 39.000 -0.292 0.000 1.042 166 F HN 0.219 nan 8.300 nan 0.000 0.557 167 G N 1.003 109.716 108.800 -0.145 0.000 2.367 167 G HA2 0.522 4.479 3.960 -0.004 0.000 0.314 167 G HA3 0.522 4.479 3.960 -0.004 0.000 0.314 167 G C -2.832 172.111 174.900 0.070 0.000 1.130 167 G CA -1.686 43.377 45.100 -0.061 0.000 0.864 167 G HN -0.222 nan 8.290 nan 0.000 0.486 168 P HA 0.091 nan 4.420 nan 0.000 0.267 168 P C 0.069 177.485 177.300 0.194 0.000 1.209 168 P CA -0.159 63.017 63.100 0.127 0.000 0.763 168 P CB 0.531 32.280 31.700 0.082 0.000 0.816 169 R N 3.907 124.506 120.500 0.164 0.000 2.401 169 R HA 0.141 4.479 4.340 -0.004 0.000 0.299 169 R C 0.503 176.755 176.300 -0.080 0.000 1.064 169 R CA 0.018 56.090 56.100 -0.046 0.000 1.000 169 R CB -0.043 30.243 30.300 -0.023 0.000 0.973 169 R HN 0.488 nan 8.270 nan 0.000 0.438 170 L N 5.572 126.709 121.223 -0.143 0.000 2.428 170 L HA 0.339 4.676 4.340 -0.004 0.000 0.190 170 L C 0.973 177.801 176.870 -0.071 0.000 1.255 170 L CA 0.281 55.081 54.840 -0.067 0.000 0.848 170 L CB -0.072 41.967 42.059 -0.033 0.000 1.088 170 L HN 0.645 nan 8.230 nan 0.000 0.500 171 I N -3.612 116.918 120.570 -0.066 0.000 3.279 171 I HA 0.422 4.589 4.170 -0.004 0.000 0.315 171 I C -1.326 174.769 176.117 -0.038 0.000 1.225 171 I CA -0.792 60.473 61.300 -0.060 0.000 0.947 171 I CB 2.262 40.217 38.000 -0.076 0.000 1.293 171 I HN 0.107 nan 8.210 nan 0.000 0.468 172 Q N 2.258 122.022 119.800 -0.060 0.000 2.310 172 Q HA 0.579 4.917 4.340 -0.004 0.000 0.270 172 Q C -2.256 173.678 176.000 -0.108 0.000 1.025 172 Q CA -0.745 55.018 55.803 -0.068 0.000 0.772 172 Q CB 2.218 30.905 28.738 -0.084 0.000 1.253 172 Q HN 0.647 nan 8.270 nan 0.000 0.450 173 L N 4.863 126.002 121.223 -0.140 0.000 2.343 173 L HA 0.441 4.779 4.340 -0.004 0.000 0.278 173 L C 0.011 176.723 176.870 -0.264 0.000 0.996 173 L CA 0.294 54.939 54.840 -0.326 0.000 0.831 173 L CB 1.323 42.938 42.059 -0.740 0.000 1.232 173 L HN 0.850 nan 8.230 nan 0.000 0.413 174 D N 1.277 121.588 120.400 -0.147 0.000 3.396 174 D HA -0.253 4.384 4.640 -0.004 0.000 0.196 174 D C 0.206 176.480 176.300 -0.043 0.000 1.347 174 D CA 1.695 55.671 54.000 -0.041 0.000 1.106 174 D CB -0.028 40.815 40.800 0.070 0.000 0.619 174 D HN 0.830 nan 8.370 nan 0.000 0.728 175 D N 0.789 121.184 120.400 -0.009 0.000 2.690 175 D HA 0.251 4.889 4.640 -0.004 0.000 0.236 175 D C -0.099 176.175 176.300 -0.043 0.000 1.218 175 D CA -0.023 53.959 54.000 -0.031 0.000 0.829 175 D CB -0.203 40.584 40.800 -0.021 0.000 1.009 175 D HN 0.103 nan 8.370 nan 0.000 0.482 176 V N 0.308 120.186 119.914 -0.061 0.000 2.483 176 V HA 0.366 4.483 4.120 -0.004 0.000 0.297 176 V C 0.006 175.955 176.094 -0.241 0.000 1.027 176 V CA -0.617 61.591 62.300 -0.153 0.000 0.855 176 V CB 1.954 33.699 31.823 -0.130 0.000 0.995 176 V HN 0.101 nan 8.190 nan 0.000 0.424 177 T N 4.720 119.112 114.554 -0.270 0.000 2.794 177 T HA 0.623 4.970 4.350 -0.004 0.000 0.280 177 T C -0.819 173.635 174.700 -0.410 0.000 0.987 177 T CA -0.232 61.708 62.100 -0.267 0.000 0.993 177 T CB 0.713 69.469 68.868 -0.188 0.000 0.939 177 T HN 0.393 nan 8.240 nan 0.000 0.449 178 Y N 2.106 122.251 120.300 -0.259 0.000 2.334 178 Y HA 0.404 4.952 4.550 -0.004 0.000 0.328 178 Y C 1.051 176.718 175.900 -0.389 0.000 1.130 178 Y CA -0.620 57.355 58.100 -0.208 0.000 1.163 178 Y CB 0.988 39.367 38.460 -0.136 0.000 1.207 178 Y HN 0.565 nan 8.280 nan 0.000 0.471 179 H N 0.848 119.979 119.070 0.102 0.000 2.667 179 H HA 0.310 4.863 4.556 -0.004 0.000 0.353 179 H C 0.087 175.452 175.328 0.062 0.000 1.072 179 H CA -0.981 55.093 56.048 0.043 0.000 1.214 179 H CB 1.837 31.586 29.762 -0.021 0.000 1.600 179 H HN 0.922 nan 8.280 nan 0.000 0.527 180 G N 1.790 110.688 108.800 0.163 0.000 2.491 180 G HA2 0.067 4.025 3.960 -0.004 0.000 0.238 180 G HA3 0.067 4.025 3.960 -0.004 0.000 0.238 180 G C -0.276 174.725 174.900 0.168 0.000 1.277 180 G CA -0.288 44.902 45.100 0.151 0.000 0.851 180 G HN 0.475 nan 8.290 nan 0.000 0.573 181 F N 2.907 122.893 119.950 0.060 0.000 2.578 181 F HA 0.291 4.815 4.527 -0.004 0.000 0.376 181 F C -1.288 174.527 175.800 0.025 0.000 1.085 181 F CA -1.300 56.727 58.000 0.046 0.000 1.260 181 F CB 0.563 39.595 39.000 0.054 0.000 1.095 181 F HN 0.254 nan 8.300 nan 0.000 0.573 182 P HA -0.007 nan 4.420 nan 0.000 0.269 182 P C -0.999 176.283 177.300 -0.030 0.000 1.205 182 P CA 0.005 62.972 63.100 -0.221 0.000 0.780 182 P CB 0.426 31.867 31.700 -0.431 0.000 0.858 183 S N 0.899 116.584 115.700 -0.025 0.000 2.730 183 S HA 0.318 4.785 4.470 -0.004 0.000 0.284 183 S C 1.268 175.841 174.600 -0.045 0.000 1.153 183 S CA -0.745 57.469 58.200 0.024 0.000 0.995 183 S CB 0.286 63.509 63.200 0.039 0.000 1.058 183 S HN 0.283 nan 8.310 nan 0.000 0.552 184 L N 0.357 121.594 121.223 0.024 0.000 2.012 184 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 184 L C 2.896 179.753 176.870 -0.023 0.000 1.073 184 L CA 1.497 56.351 54.840 0.024 0.000 0.748 184 L CB -0.763 41.365 42.059 0.115 0.000 0.891 184 L HN 0.688 nan 8.230 nan 0.000 0.431 185 Q N -0.187 119.611 119.800 -0.003 0.000 2.096 185 Q HA -0.186 4.151 4.340 -0.004 0.000 0.204 185 Q C 2.333 178.304 176.000 -0.048 0.000 0.982 185 Q CA 1.976 57.773 55.803 -0.011 0.000 0.850 185 Q CB -0.511 28.233 28.738 0.010 0.000 0.901 185 Q HN 0.532 nan 8.270 nan 0.000 0.422 186 A N -0.008 122.771 122.820 -0.068 0.000 1.898 186 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 186 A C 1.959 179.370 177.584 -0.288 0.000 1.181 186 A CA 1.185 53.163 52.037 -0.097 0.000 0.620 186 A CB -0.604 18.364 19.000 -0.053 0.000 0.819 186 A HN 0.359 nan 8.150 nan 0.000 0.442 187 L N -1.146 119.863 121.223 -0.356 0.000 2.395 187 L HA -0.022 4.316 4.340 -0.004 0.000 0.218 187 L C 2.641 179.328 176.870 -0.304 0.000 1.130 187 L CA 0.700 55.241 54.840 -0.500 0.000 0.826 187 L CB -0.233 41.461 42.059 -0.609 0.000 0.941 187 L HN 0.426 nan 8.230 nan 0.000 0.451 188 A N 0.028 122.746 122.820 -0.170 0.000 2.195 188 A HA 0.270 4.587 4.320 -0.004 0.000 0.210 188 A C 1.473 179.013 177.584 -0.072 0.000 1.165 188 A CA 0.410 52.398 52.037 -0.081 0.000 0.806 188 A CB -0.549 18.436 19.000 -0.024 0.000 0.847 188 A HN 0.309 nan 8.150 nan 0.000 0.482 189 G N 0.994 109.739 108.800 -0.091 0.000 2.771 189 G HA2 0.346 4.304 3.960 -0.004 0.000 0.242 189 G HA3 0.346 4.304 3.960 -0.004 0.000 0.242 189 G C -2.303 172.583 174.900 -0.024 0.000 1.233 189 G CA -0.571 44.506 45.100 -0.039 0.000 0.858 189 G HN 0.250 nan 8.290 nan 0.000 0.591 190 P HA 0.152 nan 4.420 nan 0.000 0.271 190 P C -0.163 177.163 177.300 0.043 0.000 1.216 190 P CA 0.166 63.278 63.100 0.020 0.000 0.771 190 P CB 0.713 32.428 31.700 0.025 0.000 0.864 191 E N -0.438 119.783 120.200 0.035 0.000 2.971 191 E HA -0.173 4.175 4.350 -0.004 0.000 0.278 191 E C 0.920 177.583 176.600 0.105 0.000 1.009 191 E CA 0.072 56.507 56.400 0.059 0.000 0.862 191 E CB -1.845 27.892 29.700 0.062 0.000 1.436 191 E HN 0.189 nan 8.360 nan 0.000 0.434 192 V N 0.379 120.317 119.914 0.040 0.000 2.295 192 V HA -0.296 3.821 4.120 -0.004 0.000 0.246 192 V C 2.462 178.574 176.094 0.030 0.000 1.049 192 V CA 2.541 64.825 62.300 -0.026 0.000 1.024 192 V CB -0.362 31.274 31.823 -0.311 0.000 0.648 192 V HN 0.389 nan 8.190 nan 0.000 0.447 193 E N 0.302 120.503 120.200 0.001 0.000 2.058 193 E HA -0.270 4.078 4.350 -0.004 0.000 0.194 193 E C 2.232 178.866 176.600 0.057 0.000 0.997 193 E CA 1.588 57.996 56.400 0.013 0.000 0.801 193 E CB -0.279 29.419 29.700 -0.003 0.000 0.746 193 E HN 0.547 nan 8.360 nan 0.000 0.450 194 A N 0.928 123.787 122.820 0.065 0.000 1.940 194 A HA -0.248 4.069 4.320 -0.004 0.000 0.219 194 A C 2.151 179.804 177.584 0.115 0.000 1.176 194 A CA 1.888 53.964 52.037 0.064 0.000 0.631 194 A CB -0.892 18.132 19.000 0.040 0.000 0.814 194 A HN 0.461 nan 8.150 nan 0.000 0.446 195 H N -0.028 119.084 119.070 0.070 0.000 2.363 195 H HA 0.080 4.634 4.556 -0.004 0.000 0.301 195 H C 1.825 177.213 175.328 0.101 0.000 1.074 195 H CA 1.613 57.723 56.048 0.105 0.000 1.354 195 H CB -0.316 29.593 29.762 0.245 0.000 1.397 195 H HN 0.405 nan 8.280 nan 0.000 0.516 196 L N 0.028 121.408 121.223 0.262 0.000 2.275 196 L HA -0.090 4.248 4.340 -0.004 0.000 0.215 196 L C 2.719 179.639 176.870 0.084 0.000 1.119 196 L CA 0.703 55.624 54.840 0.135 0.000 0.790 196 L CB -0.177 41.909 42.059 0.046 0.000 0.919 196 L HN 0.185 nan 8.230 nan 0.000 0.443 197 R N -0.152 120.394 120.500 0.077 0.000 2.115 197 R HA -0.078 4.259 4.340 -0.004 0.000 0.226 197 R C 2.156 178.483 176.300 0.046 0.000 1.100 197 R CA 0.622 56.748 56.100 0.042 0.000 0.980 197 R CB -0.060 30.259 30.300 0.031 0.000 0.875 197 R HN 0.233 nan 8.270 nan 0.000 0.445 198 K N 0.895 121.338 120.400 0.071 0.000 2.147 198 K HA -0.082 4.235 4.320 -0.004 0.000 0.205 198 K C 1.825 178.457 176.600 0.054 0.000 1.049 198 K CA 0.989 57.307 56.287 0.052 0.000 0.936 198 K CB -0.103 32.421 32.500 0.039 0.000 0.722 198 K HN 0.269 nan 8.250 nan 0.000 0.446 199 L N 0.279 121.548 121.223 0.077 0.000 2.627 199 L HA 0.104 4.441 4.340 -0.004 0.000 0.233 199 L C 0.886 177.764 176.870 0.013 0.000 1.144 199 L CA 0.269 55.132 54.840 0.038 0.000 0.892 199 L CB -0.545 41.532 42.059 0.029 0.000 1.039 199 L HN 0.305 nan 8.230 nan 0.000 0.442 200 G N 0.412 109.221 108.800 0.015 0.000 2.176 200 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.252 200 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.252 200 G C 0.490 175.378 174.900 -0.020 0.000 1.024 200 G CA 0.029 45.130 45.100 0.001 0.000 0.755 200 G HN 0.254 nan 8.290 nan 0.000 0.507 201 L N 0.376 121.584 121.223 -0.025 0.000 2.610 201 L HA 0.409 4.746 4.340 -0.004 0.000 0.232 201 L C 2.270 179.070 176.870 -0.117 0.000 1.149 201 L CA 1.968 56.771 54.840 -0.061 0.000 0.872 201 L CB -0.837 41.197 42.059 -0.041 0.000 0.992 201 L HN 1.328 nan 8.230 nan 0.000 0.447 202 G N 0.149 108.903 108.800 -0.077 0.000 2.566 202 G HA2 -0.452 3.506 3.960 -0.004 0.000 0.280 202 G HA3 -0.452 3.506 3.960 -0.004 0.000 0.280 202 G C 0.696 175.542 174.900 -0.090 0.000 1.225 202 G CA 0.632 45.684 45.100 -0.079 0.000 0.966 202 G HN 0.428 nan 8.290 nan 0.000 0.560 203 Y N 0.524 120.818 120.300 -0.010 0.000 2.497 203 Y HA 0.225 4.773 4.550 -0.004 0.000 0.292 203 Y C 2.649 178.452 175.900 -0.161 0.000 1.137 203 Y CA 1.454 59.503 58.100 -0.084 0.000 1.285 203 Y CB -0.416 38.004 38.460 -0.066 0.000 0.991 203 Y HN 0.417 nan 8.280 nan 0.000 0.556 204 R N 0.772 121.042 120.500 -0.383 0.000 2.307 204 R HA 0.147 4.484 4.340 -0.004 0.000 0.199 204 R C 2.309 178.603 176.300 -0.011 0.000 1.000 204 R CA 0.557 56.619 56.100 -0.062 0.000 1.023 204 R CB -0.212 30.035 30.300 -0.087 0.000 0.908 204 R HN 0.502 nan 8.270 nan 0.000 0.473 205 A N 1.409 124.189 122.820 -0.067 0.000 1.972 205 A HA -0.185 4.132 4.320 -0.004 0.000 0.219 205 A C 2.122 179.692 177.584 -0.024 0.000 1.169 205 A CA 1.199 53.220 52.037 -0.027 0.000 0.635 205 A CB -0.341 18.647 19.000 -0.019 0.000 0.810 205 A HN 0.230 nan 8.150 nan 0.000 0.446 206 R N -2.011 118.437 120.500 -0.086 0.000 2.075 206 R HA -0.105 4.233 4.340 -0.004 0.000 0.226 206 R C 1.864 178.161 176.300 -0.006 0.000 1.114 206 R CA 1.307 57.353 56.100 -0.090 0.000 0.972 206 R CB -0.377 29.816 30.300 -0.177 0.000 0.869 206 R HN 0.511 nan 8.270 nan 0.000 0.437 207 Y N 0.383 120.734 120.300 0.085 0.000 2.114 207 Y HA -0.248 4.300 4.550 -0.004 0.000 0.282 207 Y C 2.356 178.329 175.900 0.122 0.000 1.165 207 Y CA 1.220 59.374 58.100 0.091 0.000 1.148 207 Y CB -0.861 37.653 38.460 0.091 0.000 0.972 207 Y HN -0.124 nan 8.280 nan 0.000 0.504 208 V N -1.158 118.941 119.914 0.307 0.000 2.261 208 V HA -0.308 3.810 4.120 -0.004 0.000 0.246 208 V C 2.556 178.816 176.094 0.278 0.000 1.047 208 V CA 2.104 64.631 62.300 0.378 0.000 1.015 208 V CB -1.151 30.798 31.823 0.210 0.000 0.642 208 V HN 0.420 nan 8.190 nan 0.000 0.446 209 S N -0.401 115.360 115.700 0.101 0.000 2.353 209 S HA -0.230 4.238 4.470 -0.004 0.000 0.222 209 S C 2.167 176.820 174.600 0.087 0.000 1.035 209 S CA 1.822 60.043 58.200 0.035 0.000 1.025 209 S CB -0.485 62.708 63.200 -0.011 0.000 0.902 209 S HN 0.625 nan 8.310 nan 0.000 0.440 210 A N 0.635 123.517 122.820 0.104 0.000 1.883 210 A HA -0.084 4.233 4.320 -0.004 0.000 0.217 210 A C 2.441 180.099 177.584 0.123 0.000 1.186 210 A CA 2.352 54.450 52.037 0.101 0.000 0.624 210 A CB -1.250 17.819 19.000 0.115 0.000 0.822 210 A HN 0.575 nan 8.150 nan 0.000 0.444 211 S N -0.360 115.445 115.700 0.176 0.000 2.383 211 S HA 0.013 4.481 4.470 -0.004 0.000 0.227 211 S C 2.296 177.037 174.600 0.236 0.000 1.026 211 S CA 1.075 59.366 58.200 0.151 0.000 0.981 211 S CB -0.467 62.761 63.200 0.048 0.000 0.818 211 S HN 0.806 nan 8.310 nan 0.000 0.472 212 A N 2.151 125.188 122.820 0.361 0.000 1.865 212 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 212 A C 2.169 179.844 177.584 0.151 0.000 1.191 212 A CA 1.489 53.714 52.037 0.313 0.000 0.623 212 A CB -0.494 18.583 19.000 0.128 0.000 0.826 212 A HN 0.439 nan 8.150 nan 0.000 0.444 213 R N -0.622 119.933 120.500 0.092 0.000 2.075 213 R HA 0.011 4.349 4.340 -0.004 0.000 0.232 213 R C 2.523 178.839 176.300 0.026 0.000 1.126 213 R CA 1.069 57.196 56.100 0.044 0.000 0.963 213 R CB -0.497 29.818 30.300 0.026 0.000 0.858 213 R HN 0.509 nan 8.270 nan 0.000 0.435 214 A N 1.581 124.418 122.820 0.029 0.000 1.865 214 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 214 A C 2.182 179.720 177.584 -0.075 0.000 1.191 214 A CA 1.444 53.467 52.037 -0.024 0.000 0.623 214 A CB -0.602 18.391 19.000 -0.012 0.000 0.826 214 A HN 0.188 nan 8.150 nan 0.000 0.444 215 I N -1.325 119.242 120.570 -0.006 0.000 2.226 215 I HA -0.208 3.959 4.170 -0.004 0.000 0.245 215 I C 2.255 178.373 176.117 0.002 0.000 1.100 215 I CA 1.183 62.484 61.300 0.001 0.000 1.374 215 I CB -0.178 37.954 38.000 0.221 0.000 1.057 215 I HN 0.311 nan 8.210 nan 0.000 0.413 216 L N -0.160 121.089 121.223 0.042 0.000 2.558 216 L HA 0.028 4.366 4.340 -0.004 0.000 0.225 216 L C 1.696 178.568 176.870 0.003 0.000 1.128 216 L CA 1.525 56.391 54.840 0.042 0.000 0.868 216 L CB -0.266 41.828 42.059 0.059 0.000 1.006 216 L HN 0.159 nan 8.230 nan 0.000 0.454 217 E N -1.803 118.381 120.200 -0.026 0.000 2.571 217 E HA 0.092 4.439 4.350 -0.004 0.000 0.222 217 E C 0.767 177.328 176.600 -0.065 0.000 0.904 217 E CA 0.201 56.581 56.400 -0.034 0.000 1.157 217 E CB 0.680 30.368 29.700 -0.020 0.000 1.158 217 E HN 0.458 nan 8.360 nan 0.000 0.540 218 E N -0.301 119.831 120.200 -0.113 0.000 2.603 218 E HA 0.086 4.434 4.350 -0.004 0.000 0.224 218 E C 1.290 177.734 176.600 -0.259 0.000 0.896 218 E CA 0.109 56.417 56.400 -0.152 0.000 1.224 218 E CB 0.803 30.419 29.700 -0.141 0.000 1.206 218 E HN -0.074 nan 8.360 nan 0.000 0.576 219 Q N -0.861 118.733 119.800 -0.344 0.000 2.422 219 Q HA 0.225 4.562 4.340 -0.004 0.000 0.255 219 Q C 1.108 176.889 176.000 -0.365 0.000 0.864 219 Q CA 1.115 56.534 55.803 -0.640 0.000 0.968 219 Q CB 1.889 29.844 28.738 -1.304 0.000 1.130 219 Q HN 0.283 nan 8.270 nan 0.000 0.556 220 G N 0.136 108.857 108.800 -0.133 0.000 2.155 220 G HA2 0.112 4.069 3.960 -0.004 0.000 0.130 220 G HA3 0.112 4.069 3.960 -0.004 0.000 0.130 220 G C 0.581 175.543 174.900 0.103 0.000 1.027 220 G CA 0.125 45.233 45.100 0.013 0.000 0.705 220 G HN 0.630 nan 8.290 nan 0.000 0.496 221 G N -0.635 108.227 108.800 0.103 0.000 2.601 221 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.252 221 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.252 221 G C 0.999 176.033 174.900 0.224 0.000 1.294 221 G CA 0.367 45.555 45.100 0.146 0.000 0.912 221 G HN 1.485 nan 8.290 nan 0.000 0.574 222 L N 0.694 122.022 121.223 0.175 0.000 2.043 222 L HA 0.108 4.445 4.340 -0.004 0.000 0.212 222 L C 3.366 180.327 176.870 0.152 0.000 1.075 222 L CA 3.418 58.357 54.840 0.164 0.000 0.752 222 L CB -1.182 40.950 42.059 0.122 0.000 0.891 222 L HN 1.510 nan 8.230 nan 0.000 0.432 223 A N -1.087 121.820 122.820 0.145 0.000 1.892 223 A HA -0.332 3.986 4.320 -0.004 0.000 0.218 223 A C 2.144 179.820 177.584 0.153 0.000 1.188 223 A CA 2.093 54.205 52.037 0.125 0.000 0.631 223 A CB -1.641 17.429 19.000 0.116 0.000 0.822 223 A HN 0.764 nan 8.150 nan 0.000 0.447 224 W N 0.307 121.623 121.300 0.027 0.000 2.318 224 W HA -0.201 4.457 4.660 -0.003 0.000 0.313 224 W C 1.735 178.266 176.519 0.020 0.000 1.221 224 W CA 2.044 59.403 57.345 0.022 0.000 1.266 224 W CB -0.572 28.900 29.460 0.020 0.000 1.150 224 W HN 0.295 nan 8.180 nan 0.000 0.496 225 L N 1.158 122.322 121.223 -0.098 0.000 1.994 225 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 225 L C 2.572 179.289 176.870 -0.254 0.000 1.071 225 L CA 2.404 57.028 54.840 -0.359 0.000 0.745 225 L CB -1.446 40.574 42.059 -0.066 0.000 0.892 225 L HN 0.160 nan 8.230 nan 0.000 0.431 226 Q N -0.915 118.828 119.800 -0.096 0.000 2.135 226 Q HA -0.256 4.082 4.340 -0.004 0.000 0.204 226 Q C 2.001 177.952 176.000 -0.082 0.000 0.981 226 Q CA 1.716 57.481 55.803 -0.063 0.000 0.856 226 Q CB -0.230 28.505 28.738 -0.005 0.000 0.902 226 Q HN 0.642 nan 8.270 nan 0.000 0.425 227 Q N -0.087 119.657 119.800 -0.093 0.000 2.541 227 Q HA -0.080 4.258 4.340 -0.004 0.000 0.215 227 Q C 0.856 176.785 176.000 -0.118 0.000 0.977 227 Q CA 0.192 55.950 55.803 -0.076 0.000 0.934 227 Q CB 0.223 28.939 28.738 -0.036 0.000 0.988 227 Q HN 0.225 nan 8.270 nan 0.000 0.521 228 L N -0.477 120.636 121.223 -0.183 0.000 2.558 228 L HA 0.014 4.352 4.340 -0.004 0.000 0.225 228 L C 1.669 178.479 176.870 -0.099 0.000 1.128 228 L CA 1.087 55.820 54.840 -0.178 0.000 0.868 228 L CB -0.080 41.811 42.059 -0.279 0.000 1.006 228 L HN 0.057 nan 8.230 nan 0.000 0.454 229 R N -0.525 119.929 120.500 -0.077 0.000 2.276 229 R HA -0.048 4.289 4.340 -0.004 0.000 0.203 229 R C 1.333 177.616 176.300 -0.029 0.000 1.017 229 R CA 0.696 56.769 56.100 -0.045 0.000 1.010 229 R CB 0.146 30.426 30.300 -0.033 0.000 0.900 229 R HN 0.491 nan 8.270 nan 0.000 0.469 230 E N -0.522 119.659 120.200 -0.032 0.000 2.330 230 E HA 0.096 4.444 4.350 -0.004 0.000 0.200 230 E C 0.322 176.913 176.600 -0.015 0.000 0.922 230 E CA -0.116 56.273 56.400 -0.018 0.000 0.935 230 E CB 0.451 30.143 29.700 -0.013 0.000 0.917 230 E HN 0.012 nan 8.360 nan 0.000 0.491 231 S N 1.328 117.013 115.700 -0.025 0.000 2.612 231 S HA 0.078 4.546 4.470 -0.004 0.000 0.253 231 S C 0.426 175.028 174.600 0.003 0.000 1.346 231 S CA -0.260 57.931 58.200 -0.016 0.000 0.976 231 S CB 0.658 63.836 63.200 -0.036 0.000 0.949 231 S HN 0.292 nan 8.310 nan 0.000 0.584 232 S N 0.080 115.788 115.700 0.014 0.000 2.646 232 S HA 0.293 4.760 4.470 -0.004 0.000 0.276 232 S C 0.746 175.395 174.600 0.082 0.000 1.222 232 S CA -0.598 57.627 58.200 0.042 0.000 1.014 232 S CB 0.258 63.476 63.200 0.029 0.000 0.991 232 S HN 0.682 nan 8.310 nan 0.000 0.533 233 Y N 1.926 122.210 120.300 -0.027 0.000 2.069 233 Y HA -0.200 4.347 4.550 -0.004 0.000 0.278 233 Y C 2.061 177.966 175.900 0.008 0.000 1.175 233 Y CA 2.448 60.538 58.100 -0.017 0.000 1.134 233 Y CB -0.917 37.525 38.460 -0.030 0.000 0.965 233 Y HN 0.921 nan 8.280 nan 0.000 0.498 234 E N -0.400 119.681 120.200 -0.197 0.000 2.085 234 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 234 E C 2.062 178.584 176.600 -0.130 0.000 0.994 234 E CA 1.283 57.517 56.400 -0.277 0.000 0.801 234 E CB -0.115 29.488 29.700 -0.163 0.000 0.743 234 E HN 0.526 nan 8.360 nan 0.000 0.453 235 E N 0.771 120.939 120.200 -0.054 0.000 2.023 235 E HA -0.202 4.145 4.350 -0.004 0.000 0.196 235 E C 2.166 178.757 176.600 -0.015 0.000 1.003 235 E CA 1.240 57.628 56.400 -0.019 0.000 0.809 235 E CB -0.509 29.187 29.700 -0.006 0.000 0.755 235 E HN 0.255 nan 8.360 nan 0.000 0.449 236 A N 1.884 124.692 122.820 -0.020 0.000 1.883 236 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 236 A C 2.199 179.765 177.584 -0.030 0.000 1.186 236 A CA 1.945 53.955 52.037 -0.045 0.000 0.624 236 A CB -0.983 17.998 19.000 -0.031 0.000 0.822 236 A HN 0.369 nan 8.150 nan 0.000 0.444 237 H N 0.264 119.260 119.070 -0.124 0.000 2.319 237 H HA -0.174 4.379 4.556 -0.004 0.000 0.297 237 H C 2.079 177.346 175.328 -0.102 0.000 1.097 237 H CA 2.224 58.185 56.048 -0.146 0.000 1.285 237 H CB -0.190 29.359 29.762 -0.355 0.000 1.368 237 H HN 0.580 nan 8.280 nan 0.000 0.495 238 K N 0.185 120.644 120.400 0.098 0.000 2.097 238 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 238 K C 2.312 178.947 176.600 0.058 0.000 1.049 238 K CA 1.106 57.439 56.287 0.077 0.000 0.933 238 K CB -0.125 32.399 32.500 0.039 0.000 0.717 238 K HN 0.269 nan 8.250 nan 0.000 0.442 239 A N 1.185 124.041 122.820 0.059 0.000 1.898 239 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 239 A C 2.100 179.798 177.584 0.189 0.000 1.181 239 A CA 1.146 53.278 52.037 0.158 0.000 0.620 239 A CB -0.493 18.576 19.000 0.115 0.000 0.819 239 A HN 0.300 nan 8.150 nan 0.000 0.442 240 L N -0.691 120.544 121.223 0.021 0.000 2.027 240 L HA -0.229 4.109 4.340 -0.004 0.000 0.206 240 L C 2.631 179.499 176.870 -0.004 0.000 1.074 240 L CA 1.315 56.153 54.840 -0.003 0.000 0.745 240 L CB -0.649 41.323 42.059 -0.145 0.000 0.898 240 L HN 0.472 nan 8.230 nan 0.000 0.433 241 C N 0.403 119.663 119.300 -0.066 0.000 2.403 241 C HA -0.166 4.291 4.460 -0.004 0.000 0.282 241 C C 2.618 177.601 174.990 -0.012 0.000 1.297 241 C CA 0.659 59.638 59.018 -0.065 0.000 1.785 241 C CB -1.227 26.478 27.740 -0.058 0.000 1.963 241 C HN 0.610 nan 8.230 nan 0.000 0.507 242 I N -1.106 119.481 120.570 0.029 0.000 2.756 242 I HA 0.015 4.183 4.170 -0.004 0.000 0.262 242 I C 0.640 176.769 176.117 0.020 0.000 1.225 242 I CA 0.925 62.240 61.300 0.026 0.000 1.472 242 I CB -0.576 37.442 38.000 0.031 0.000 1.094 242 I HN 0.198 nan 8.210 nan 0.000 0.454 243 L N 2.739 123.981 121.223 0.031 0.000 2.380 243 L HA 0.325 4.662 4.340 -0.004 0.000 0.273 243 L C -2.141 174.727 176.870 -0.003 0.000 1.138 243 L CA -1.798 53.055 54.840 0.021 0.000 0.832 243 L CB -0.111 41.963 42.059 0.025 0.000 1.124 243 L HN -0.125 nan 8.230 nan 0.000 0.454 244 P HA 0.068 nan 4.420 nan 0.000 0.267 244 P C 0.710 177.973 177.300 -0.061 0.000 1.209 244 P CA 0.529 63.693 63.100 0.106 0.000 0.763 244 P CB 0.837 32.688 31.700 0.253 0.000 0.816 245 G N 1.663 110.172 108.800 -0.485 0.000 2.176 245 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.253 245 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.253 245 G C -0.077 174.556 174.900 -0.446 0.000 0.979 245 G CA -0.212 44.229 45.100 -1.098 0.000 0.641 245 G HN 0.517 nan 8.290 nan 0.000 0.530 246 V N 1.211 120.975 119.914 -0.250 0.000 2.334 246 V HA 0.751 4.869 4.120 -0.004 0.000 0.281 246 V C 0.996 177.010 176.094 -0.133 0.000 1.016 246 V CA 0.220 62.421 62.300 -0.165 0.000 0.832 246 V CB 0.960 32.705 31.823 -0.131 0.000 0.999 246 V HN 0.675 nan 8.190 nan 0.000 0.439 247 G N 2.961 111.691 108.800 -0.116 0.000 3.008 247 G HA2 0.374 4.332 3.960 -0.004 0.000 0.181 247 G HA3 0.374 4.332 3.960 -0.004 0.000 0.181 247 G C 0.853 175.702 174.900 -0.085 0.000 1.309 247 G CA 0.372 45.427 45.100 -0.075 0.000 1.009 247 G HN 0.452 nan 8.290 nan 0.000 0.584 248 T N 0.049 114.605 114.554 0.004 0.000 2.770 248 T HA -0.050 4.298 4.350 -0.004 0.000 0.263 248 T C 2.289 177.039 174.700 0.084 0.000 1.039 248 T CA 1.240 63.406 62.100 0.111 0.000 1.142 248 T CB -0.138 68.847 68.868 0.195 0.000 0.868 248 T HN 0.355 nan 8.240 nan 0.000 0.435 249 K N 1.333 121.759 120.400 0.043 0.000 2.026 249 K HA -0.073 4.245 4.320 -0.004 0.000 0.208 249 K C 2.192 178.765 176.600 -0.045 0.000 1.048 249 K CA 1.243 57.543 56.287 0.021 0.000 0.929 249 K CB -0.657 31.866 32.500 0.037 0.000 0.713 249 K HN 0.233 nan 8.250 nan 0.000 0.439 250 V N 1.499 121.378 119.914 -0.058 0.000 2.358 250 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 250 V C 2.632 178.631 176.094 -0.160 0.000 1.047 250 V CA 1.761 64.008 62.300 -0.089 0.000 1.035 250 V CB -0.801 30.990 31.823 -0.054 0.000 0.658 250 V HN 0.424 nan 8.190 nan 0.000 0.452 251 A N 0.038 122.742 122.820 -0.193 0.000 1.877 251 A HA -0.259 4.058 4.320 -0.004 0.000 0.216 251 A C 2.002 179.493 177.584 -0.156 0.000 1.186 251 A CA 2.029 53.898 52.037 -0.280 0.000 0.620 251 A CB -0.685 17.927 19.000 -0.647 0.000 0.822 251 A HN 0.509 nan 8.150 nan 0.000 0.443 252 D N -0.496 119.885 120.400 -0.033 0.000 2.149 252 D HA -0.137 4.500 4.640 -0.004 0.000 0.198 252 D C 1.997 178.215 176.300 -0.136 0.000 0.990 252 D CA 1.287 55.330 54.000 0.072 0.000 0.839 252 D CB -0.583 40.280 40.800 0.105 0.000 0.948 252 D HN 0.451 nan 8.370 nan 0.000 0.460 253 C N 0.328 119.451 119.300 -0.295 0.000 2.462 253 C HA -0.060 4.398 4.460 -0.004 0.000 0.278 253 C C 2.857 177.561 174.990 -0.476 0.000 1.253 253 C CA 0.033 58.701 59.018 -0.582 0.000 1.713 253 C CB -0.933 26.142 27.740 -1.107 0.000 2.049 253 C HN 0.342 nan 8.230 nan 0.000 0.477 254 I N 0.233 120.603 120.570 -0.333 0.000 2.208 254 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 254 I C 2.580 178.617 176.117 -0.134 0.000 1.097 254 I CA 1.465 62.658 61.300 -0.177 0.000 1.363 254 I CB -0.683 37.243 38.000 -0.124 0.000 1.051 254 I HN 0.425 nan 8.210 nan 0.000 0.413 255 C N 0.369 119.608 119.300 -0.102 0.000 2.436 255 C HA -0.174 4.283 4.460 -0.004 0.000 0.277 255 C C 2.792 177.716 174.990 -0.110 0.000 1.241 255 C CA 0.645 59.636 59.018 -0.046 0.000 1.721 255 C CB -1.004 26.805 27.740 0.114 0.000 2.043 255 C HN 0.514 nan 8.230 nan 0.000 0.472 256 L N 0.054 121.177 121.223 -0.166 0.000 2.046 256 L HA -0.103 4.234 4.340 -0.004 0.000 0.208 256 L C 2.242 179.000 176.870 -0.187 0.000 1.077 256 L CA 2.085 56.807 54.840 -0.196 0.000 0.747 256 L CB -0.467 41.446 42.059 -0.243 0.000 0.896 256 L HN 0.313 nan 8.230 nan 0.000 0.432 257 M N -2.387 117.093 119.600 -0.199 0.000 2.534 257 M HA 0.156 4.634 4.480 -0.004 0.000 0.263 257 M C 1.732 177.972 176.300 -0.101 0.000 1.152 257 M CA 0.963 56.159 55.300 -0.174 0.000 1.145 257 M CB 0.215 32.729 32.600 -0.143 0.000 1.333 257 M HN 0.353 nan 8.290 nan 0.000 0.477 258 A N -0.784 121.991 122.820 -0.075 0.000 2.074 258 A HA 0.328 4.646 4.320 -0.004 0.000 0.200 258 A C 1.383 178.940 177.584 -0.045 0.000 1.335 258 A CA -0.043 51.969 52.037 -0.042 0.000 0.922 258 A CB 0.156 19.143 19.000 -0.022 0.000 0.972 258 A HN 0.328 nan 8.150 nan 0.000 0.475 259 L N 0.400 121.587 121.223 -0.060 0.000 2.685 259 L HA 0.160 4.498 4.340 -0.004 0.000 0.233 259 L C -0.456 176.388 176.870 -0.043 0.000 1.173 259 L CA -0.046 54.761 54.840 -0.054 0.000 0.961 259 L CB -0.169 41.854 42.059 -0.061 0.000 1.217 259 L HN 0.278 nan 8.230 nan 0.000 0.478 260 D N 0.815 121.192 120.400 -0.038 0.000 2.837 260 D HA -0.140 4.497 4.640 -0.004 0.000 0.230 260 D C -0.034 176.227 176.300 -0.065 0.000 1.152 260 D CA 0.880 54.864 54.000 -0.027 0.000 0.736 260 D CB -0.446 40.345 40.800 -0.015 0.000 1.084 260 D HN 0.260 nan 8.370 nan 0.000 0.429 261 K N 0.324 120.663 120.400 -0.101 0.000 2.432 261 K HA 0.233 4.550 4.320 -0.004 0.000 0.226 261 K C -1.575 174.860 176.600 -0.275 0.000 1.057 261 K CA -1.634 54.538 56.287 -0.192 0.000 1.034 261 K CB 1.349 33.730 32.500 -0.200 0.000 1.561 261 K HN 0.045 nan 8.250 nan 0.000 0.492 262 P HA -0.186 nan 4.420 nan 0.000 0.225 262 P C 0.861 178.003 177.300 -0.263 0.000 1.148 262 P CA 1.083 64.028 63.100 -0.259 0.000 0.779 262 P CB 0.419 31.594 31.700 -0.876 0.000 0.780 263 Q N -0.437 119.153 119.800 -0.350 0.000 2.425 263 Q HA 0.128 4.466 4.340 -0.004 0.000 0.204 263 Q C 0.713 176.477 176.000 -0.394 0.000 0.933 263 Q CA 0.129 55.766 55.803 -0.278 0.000 0.939 263 Q CB -0.654 27.956 28.738 -0.212 0.000 1.044 263 Q HN 0.035 nan 8.270 nan 0.000 0.513 264 A N 1.339 123.780 122.820 -0.632 0.000 2.524 264 A HA 0.374 4.691 4.320 -0.004 0.000 0.250 264 A C -0.234 177.232 177.584 -0.198 0.000 1.078 264 A CA -0.245 51.431 52.037 -0.602 0.000 0.761 264 A CB 0.463 19.141 19.000 -0.536 0.000 1.012 264 A HN 0.152 nan 8.150 nan 0.000 0.500 265 V N 6.335 126.220 119.914 -0.049 0.000 2.276 265 V HA 0.216 4.333 4.120 -0.004 0.000 0.268 265 V C -2.428 173.684 176.094 0.028 0.000 1.032 265 V CA -1.408 60.895 62.300 0.006 0.000 0.810 265 V CB 1.056 32.930 31.823 0.086 0.000 1.060 265 V HN 0.751 nan 8.190 nan 0.000 0.446 266 P HA 0.022 nan 4.420 nan 0.000 0.258 266 P C -0.308 177.006 177.300 0.024 0.000 1.187 266 P CA 0.533 63.611 63.100 -0.037 0.000 0.767 266 P CB 0.461 32.060 31.700 -0.168 0.000 0.770 267 V N 5.273 125.235 119.914 0.081 0.000 2.350 267 V HA 0.327 4.444 4.120 -0.004 0.000 0.276 267 V C 0.476 176.675 176.094 0.176 0.000 1.028 267 V CA -0.031 62.358 62.300 0.149 0.000 0.860 267 V CB 1.136 33.055 31.823 0.161 0.000 0.990 267 V HN 0.637 nan 8.190 nan 0.000 0.453 268 D N 3.996 124.528 120.400 0.220 0.000 2.867 268 D HA 0.263 4.901 4.640 -0.004 0.000 0.308 268 D C 1.161 177.596 176.300 0.225 0.000 1.202 268 D CA 0.045 54.166 54.000 0.201 0.000 1.035 268 D CB 1.518 42.442 40.800 0.205 0.000 1.427 268 D HN 0.214 nan 8.370 nan 0.000 0.570 269 V N -0.849 119.142 119.914 0.129 0.000 2.231 269 V HA -0.299 3.819 4.120 -0.004 0.000 0.248 269 V C 2.359 178.499 176.094 0.077 0.000 1.054 269 V CA 1.881 64.175 62.300 -0.011 0.000 1.015 269 V CB -1.547 30.248 31.823 -0.048 0.000 0.638 269 V HN 0.536 nan 8.190 nan 0.000 0.444 270 H N -0.251 119.005 119.070 0.310 0.000 2.289 270 H HA -0.121 4.432 4.556 -0.004 0.000 0.296 270 H C 2.446 177.974 175.328 0.332 0.000 1.091 270 H CA 2.295 58.560 56.048 0.361 0.000 1.274 270 H CB -0.299 29.698 29.762 0.392 0.000 1.364 270 H HN 0.354 nan 8.280 nan 0.000 0.490 271 M N -1.163 118.701 119.600 0.441 0.000 2.279 271 M HA -0.174 4.303 4.480 -0.004 0.000 0.264 271 M C 2.127 178.592 176.300 0.277 0.000 1.062 271 M CA 0.791 56.292 55.300 0.335 0.000 1.099 271 M CB -1.092 31.674 32.600 0.277 0.000 1.394 271 M HN 0.320 nan 8.290 nan 0.000 0.426 272 W N -0.063 121.291 121.300 0.091 0.000 2.453 272 W HA -0.092 4.566 4.660 -0.004 0.000 0.289 272 W C 2.554 179.112 176.519 0.065 0.000 1.215 272 W CA 1.071 58.430 57.345 0.024 0.000 1.297 272 W CB -0.206 29.209 29.460 -0.075 0.000 1.113 272 W HN 0.300 nan 8.180 nan 0.000 0.551 273 H N -0.261 119.038 119.070 0.382 0.000 2.299 273 H HA -0.120 4.433 4.556 -0.004 0.000 0.302 273 H C 2.268 177.737 175.328 0.236 0.000 1.078 273 H CA 1.968 58.182 56.048 0.277 0.000 1.323 273 H CB -0.936 28.950 29.762 0.206 0.000 1.381 273 H HN 0.138 nan 8.280 nan 0.000 0.498 274 I N 0.694 121.491 120.570 0.378 0.000 2.264 274 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 274 I C 2.484 178.808 176.117 0.345 0.000 1.111 274 I CA 1.110 62.603 61.300 0.322 0.000 1.382 274 I CB -0.289 37.900 38.000 0.315 0.000 1.060 274 I HN 0.160 nan 8.210 nan 0.000 0.418 275 A N -0.648 122.333 122.820 0.269 0.000 2.206 275 A HA -0.102 4.215 4.320 -0.004 0.000 0.211 275 A C 2.137 179.826 177.584 0.175 0.000 1.158 275 A CA 0.887 53.029 52.037 0.175 0.000 0.761 275 A CB -0.192 18.664 19.000 -0.240 0.000 0.801 275 A HN 0.482 nan 8.150 nan 0.000 0.473 276 Q N -1.809 118.110 119.800 0.198 0.000 2.378 276 Q HA 0.143 4.481 4.340 -0.004 0.000 0.229 276 Q C 2.144 178.258 176.000 0.191 0.000 0.882 276 Q CA 0.176 56.101 55.803 0.203 0.000 0.936 276 Q CB 0.353 29.248 28.738 0.261 0.000 1.092 276 Q HN 0.664 nan 8.270 nan 0.000 0.535 277 R N 0.288 120.905 120.500 0.195 0.000 2.123 277 R HA -0.008 4.330 4.340 -0.004 0.000 0.209 277 R C 0.694 177.037 176.300 0.071 0.000 1.078 277 R CA 0.968 57.151 56.100 0.138 0.000 1.028 277 R CB 0.534 30.924 30.300 0.149 0.000 0.939 277 R HN 0.100 nan 8.270 nan 0.000 0.463 278 D N -0.866 119.554 120.400 0.033 0.000 2.366 278 D HA -0.019 4.619 4.640 -0.004 0.000 0.205 278 D C 0.371 176.410 176.300 -0.435 0.000 1.022 278 D CA 0.782 54.602 54.000 -0.300 0.000 0.868 278 D CB 0.498 40.865 40.800 -0.721 0.000 0.953 278 D HN 0.286 nan 8.370 nan 0.000 0.514 279 Y N 0.436 120.746 120.300 0.016 0.000 2.527 279 Y HA 0.030 4.577 4.550 -0.004 0.000 0.247 279 Y C 0.549 176.520 175.900 0.118 0.000 1.138 279 Y CA -0.276 57.893 58.100 0.115 0.000 1.228 279 Y CB 0.318 38.934 38.460 0.261 0.000 1.252 279 Y HN -0.148 nan 8.280 nan 0.000 0.531 280 S N -1.077 114.742 115.700 0.198 0.000 3.491 280 S HA -0.307 4.161 4.470 -0.004 0.000 0.371 280 S C -0.141 174.567 174.600 0.180 0.000 0.980 280 S CA 0.393 58.680 58.200 0.145 0.000 1.204 280 S CB -2.114 61.135 63.200 0.082 0.000 0.915 280 S HN 0.527 nan 8.310 nan 0.000 0.482 281 W N 4.007 125.275 121.300 -0.054 0.000 2.261 281 W HA 0.611 5.268 4.660 -0.004 0.000 0.323 281 W C 0.379 176.803 176.519 -0.158 0.000 1.243 281 W CA 0.096 57.288 57.345 -0.255 0.000 1.210 281 W CB 0.660 29.806 29.460 -0.523 0.000 1.149 281 W HN 0.556 nan 8.180 nan 0.000 0.562 282 H N 3.707 122.076 119.070 -1.167 0.000 2.877 282 H HA 0.361 4.915 4.556 -0.004 0.000 0.347 282 H C -2.761 171.705 175.328 -1.436 0.000 1.042 282 H CA -2.870 52.580 56.048 -0.998 0.000 1.276 282 H CB 0.745 30.204 29.762 -0.505 0.000 1.681 282 H HN 0.174 nan 8.280 nan 0.000 0.521 283 P HA -0.030 nan 4.420 nan 0.000 0.252 283 P C 0.905 177.888 177.300 -0.528 0.000 1.183 283 P CA 0.551 63.116 63.100 -0.892 0.000 0.973 283 P CB 0.395 31.920 31.700 -0.292 0.000 0.990 284 T N 1.200 115.417 114.554 -0.562 0.000 2.545 284 T HA -0.090 4.257 4.350 -0.004 0.000 0.261 284 T C 0.925 175.525 174.700 -0.167 0.000 1.097 284 T CA 1.913 63.816 62.100 -0.328 0.000 1.189 284 T CB -0.571 68.120 68.868 -0.296 0.000 0.863 284 T HN 0.471 nan 8.240 nan 0.000 0.405 285 T N 0.402 114.887 114.554 -0.116 0.000 3.281 285 T HA 0.605 4.952 4.350 -0.004 0.000 0.359 285 T C -0.495 174.185 174.700 -0.032 0.000 1.459 285 T CA -0.561 61.503 62.100 -0.059 0.000 1.114 285 T CB 0.451 69.296 68.868 -0.038 0.000 1.162 285 T HN 0.159 nan 8.240 nan 0.000 0.665 286 S N 1.946 117.626 115.700 -0.032 0.000 2.592 286 S HA 0.264 4.731 4.470 -0.004 0.000 0.275 286 S C 0.692 175.291 174.600 -0.002 0.000 1.169 286 S CA -0.573 57.627 58.200 0.000 0.000 0.958 286 S CB 1.986 65.205 63.200 0.032 0.000 1.095 286 S HN 0.687 nan 8.310 nan 0.000 0.471 287 Q N 4.451 124.254 119.800 0.005 0.000 2.112 287 Q HA 0.060 4.398 4.340 -0.004 0.000 0.206 287 Q C 0.825 176.828 176.000 0.006 0.000 0.987 287 Q CA 2.422 58.225 55.803 0.002 0.000 0.858 287 Q CB -0.346 28.393 28.738 0.003 0.000 0.905 287 Q HN 0.874 nan 8.270 nan 0.000 0.420 288 A N -0.315 122.516 122.820 0.017 0.000 2.301 288 A HA 0.477 4.794 4.320 -0.004 0.000 0.287 288 A C 0.506 178.113 177.584 0.038 0.000 1.274 288 A CA 0.156 52.205 52.037 0.020 0.000 0.865 288 A CB 0.378 19.388 19.000 0.016 0.000 1.324 288 A HN 0.398 nan 8.150 nan 0.000 0.508 289 K N -1.715 118.712 120.400 0.044 0.000 2.511 289 K HA 0.344 4.661 4.320 -0.004 0.000 0.209 289 K C 0.727 177.411 176.600 0.139 0.000 1.301 289 K CA 0.671 57.010 56.287 0.088 0.000 0.967 289 K CB -0.310 32.223 32.500 0.055 0.000 1.109 289 K HN 0.721 nan 8.250 nan 0.000 0.561 290 G N 1.118 109.907 108.800 -0.018 0.000 2.642 290 G HA2 0.435 4.393 3.960 -0.004 0.000 0.291 290 G HA3 0.435 4.393 3.960 -0.004 0.000 0.291 290 G C -2.450 172.187 174.900 -0.437 0.000 1.345 290 G CA -2.167 42.754 45.100 -0.298 0.000 1.043 290 G HN -0.104 nan 8.290 nan 0.000 0.528 291 P HA 0.223 nan 4.420 nan 0.000 0.238 291 P C -0.414 176.756 177.300 -0.218 0.000 1.729 291 P CA -0.314 62.391 63.100 -0.658 0.000 1.055 291 P CB -0.351 30.859 31.700 -0.817 0.000 1.980 292 C N 2.702 121.962 119.300 -0.066 0.000 2.370 292 C HA 0.252 4.710 4.460 -0.004 0.000 0.354 292 C C -0.559 174.458 174.990 0.045 0.000 1.218 292 C CA -1.487 57.525 59.018 -0.010 0.000 2.154 292 C CB 1.052 28.795 27.740 0.005 0.000 2.391 292 C HN 0.386 nan 8.230 nan 0.000 0.540 293 P HA -0.266 nan 4.420 nan 0.000 0.225 293 P C 1.583 178.923 177.300 0.066 0.000 1.154 293 P CA 1.760 64.887 63.100 0.046 0.000 0.933 293 P CB 0.106 31.823 31.700 0.029 0.000 0.790 294 Q N -0.656 119.183 119.800 0.065 0.000 1.975 294 Q HA -0.177 4.161 4.340 -0.004 0.000 0.205 294 Q C 2.148 178.223 176.000 0.124 0.000 0.990 294 Q CA 3.101 58.947 55.803 0.072 0.000 0.845 294 Q CB -1.600 27.172 28.738 0.058 0.000 0.913 294 Q HN 0.357 nan 8.270 nan 0.000 0.420 295 T N -0.607 114.062 114.554 0.192 0.000 2.635 295 T HA -0.220 4.127 4.350 -0.004 0.000 0.267 295 T C 1.638 176.537 174.700 0.332 0.000 1.040 295 T CA 1.593 63.902 62.100 0.347 0.000 1.156 295 T CB -0.819 68.374 68.868 0.541 0.000 0.863 295 T HN 0.326 nan 8.240 nan 0.000 0.430 296 N N 1.615 120.499 118.700 0.308 0.000 2.094 296 N HA -0.147 4.590 4.740 -0.004 0.000 0.191 296 N C 1.882 177.443 175.510 0.085 0.000 1.023 296 N CA 1.624 54.818 53.050 0.240 0.000 0.857 296 N CB -0.367 38.238 38.487 0.198 0.000 1.013 296 N HN 0.598 nan 8.380 nan 0.000 0.426 297 K N 1.308 121.749 120.400 0.067 0.000 2.057 297 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 297 K C 1.956 178.550 176.600 -0.010 0.000 1.050 297 K CA 1.134 57.426 56.287 0.008 0.000 0.935 297 K CB 0.014 32.511 32.500 -0.005 0.000 0.715 297 K HN 0.224 nan 8.250 nan 0.000 0.439 298 E N 0.849 121.070 120.200 0.036 0.000 2.072 298 E HA -0.195 4.152 4.350 -0.004 0.000 0.191 298 E C 2.183 178.735 176.600 -0.080 0.000 0.985 298 E CA 0.732 57.161 56.400 0.049 0.000 0.801 298 E CB -0.104 29.699 29.700 0.172 0.000 0.750 298 E HN 0.350 nan 8.360 nan 0.000 0.452 299 L N 0.375 121.428 121.223 -0.283 0.000 2.042 299 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 299 L C 2.408 178.889 176.870 -0.647 0.000 1.076 299 L CA 1.792 56.076 54.840 -0.926 0.000 0.749 299 L CB -0.660 40.752 42.059 -1.078 0.000 0.893 299 L HN 0.333 nan 8.230 nan 0.000 0.432 300 G N -0.395 108.228 108.800 -0.295 0.000 2.446 300 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.217 300 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.217 300 G C 1.289 176.102 174.900 -0.144 0.000 1.168 300 G CA 0.869 45.884 45.100 -0.141 0.000 0.771 300 G HN 0.413 nan 8.290 nan 0.000 0.551 301 N N 0.387 119.018 118.700 -0.115 0.000 2.149 301 N HA -0.142 4.596 4.740 -0.004 0.000 0.188 301 N C 1.852 177.291 175.510 -0.119 0.000 1.019 301 N CA 1.203 54.208 53.050 -0.075 0.000 0.857 301 N CB -0.519 37.949 38.487 -0.032 0.000 0.997 301 N HN 0.370 nan 8.380 nan 0.000 0.426 302 F N 1.106 120.824 119.950 -0.386 0.000 2.126 302 F HA -0.092 4.433 4.527 -0.003 0.000 0.299 302 F C 1.955 177.430 175.800 -0.541 0.000 1.096 302 F CA 1.226 58.928 58.000 -0.498 0.000 1.255 302 F CB -0.736 37.793 39.000 -0.784 0.000 0.997 302 F HN -0.057 nan 8.300 nan 0.000 0.479 303 F N 0.029 119.456 119.950 -0.872 0.000 2.293 303 F HA -0.017 4.508 4.527 -0.004 0.000 0.297 303 F C 2.514 177.955 175.800 -0.598 0.000 1.089 303 F CA 0.450 57.767 58.000 -1.139 0.000 1.377 303 F CB -0.336 38.112 39.000 -0.919 0.000 1.051 303 F HN -0.189 nan 8.300 nan 0.000 0.511 304 R N 0.204 120.619 120.500 -0.141 0.000 2.115 304 R HA -0.129 4.209 4.340 -0.004 0.000 0.230 304 R C 2.387 178.661 176.300 -0.043 0.000 1.111 304 R CA 1.606 57.687 56.100 -0.032 0.000 0.976 304 R CB -0.358 29.938 30.300 -0.007 0.000 0.870 304 R HN 0.295 nan 8.270 nan 0.000 0.445 305 S N 0.493 116.119 115.700 -0.123 0.000 2.388 305 S HA -0.074 4.393 4.470 -0.004 0.000 0.223 305 S C 1.924 176.451 174.600 -0.121 0.000 1.034 305 S CA 0.377 58.528 58.200 -0.081 0.000 0.963 305 S CB -0.283 62.884 63.200 -0.056 0.000 0.827 305 S HN 0.164 nan 8.310 nan 0.000 0.481 306 L N 0.813 121.831 121.223 -0.342 0.000 1.976 306 L HA 0.098 4.435 4.340 -0.004 0.000 0.209 306 L C 2.173 178.943 176.870 -0.167 0.000 1.071 306 L CA 1.798 56.386 54.840 -0.420 0.000 0.746 306 L CB -1.173 40.294 42.059 -0.986 0.000 0.890 306 L HN 0.417 nan 8.230 nan 0.000 0.432 307 W N -0.171 121.086 121.300 -0.073 0.000 2.640 307 W HA 0.490 5.147 4.660 -0.004 0.000 0.268 307 W C 1.383 178.069 176.519 0.278 0.000 1.263 307 W CA 0.940 58.329 57.345 0.074 0.000 1.344 307 W CB -1.332 28.013 29.460 -0.192 0.000 1.093 307 W HN 0.408 nan 8.180 nan 0.000 0.603 308 G N 0.238 109.240 108.800 0.337 0.000 2.512 308 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.210 308 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.210 308 G C -1.870 173.166 174.900 0.226 0.000 1.295 308 G CA -0.316 44.940 45.100 0.261 0.000 0.934 308 G HN -0.172 nan 8.290 nan 0.000 0.554 309 P HA -0.042 nan 4.420 nan 0.000 0.219 309 P C 0.667 178.021 177.300 0.089 0.000 1.144 309 P CA 1.617 64.787 63.100 0.117 0.000 0.806 309 P CB -0.108 31.682 31.700 0.151 0.000 0.771 310 Y N -2.115 118.245 120.300 0.100 0.000 2.751 310 Y HA 0.476 5.023 4.550 -0.005 0.000 0.289 310 Y C 1.833 177.865 175.900 0.219 0.000 1.110 310 Y CA -0.706 57.483 58.100 0.148 0.000 1.251 310 Y CB -0.807 37.729 38.460 0.128 0.000 1.178 310 Y HN -0.116 nan 8.280 nan 0.000 0.540 311 A N -0.096 122.880 122.820 0.262 0.000 2.084 311 A HA -0.160 4.158 4.320 -0.004 0.000 0.221 311 A C 2.477 180.094 177.584 0.056 0.000 1.161 311 A CA 1.966 54.148 52.037 0.242 0.000 0.653 311 A CB -0.888 18.260 19.000 0.247 0.000 0.802 311 A HN 0.584 nan 8.150 nan 0.000 0.457 312 G N -1.459 107.369 108.800 0.048 0.000 2.394 312 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.214 312 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.214 312 G C 1.248 176.126 174.900 -0.037 0.000 1.176 312 G CA 0.888 45.980 45.100 -0.014 0.000 0.786 312 G HN 0.608 nan 8.290 nan 0.000 0.533 313 W N 1.278 122.471 121.300 -0.180 0.000 2.363 313 W HA 0.185 4.843 4.660 -0.003 0.000 0.296 313 W C 2.950 179.102 176.519 -0.612 0.000 1.212 313 W CA 0.947 58.190 57.345 -0.169 0.000 1.260 313 W CB -0.694 28.918 29.460 0.253 0.000 1.131 313 W HN 0.291 nan 8.180 nan 0.000 0.530 314 A N -0.104 122.105 122.820 -1.019 0.000 1.877 314 A HA -0.266 4.051 4.320 -0.004 0.000 0.216 314 A C 2.098 178.984 177.584 -1.162 0.000 1.186 314 A CA 1.879 52.818 52.037 -1.831 0.000 0.620 314 A CB -1.052 16.118 19.000 -3.049 0.000 0.822 314 A HN 0.343 nan 8.150 nan 0.000 0.443 315 Q N 0.212 119.516 119.800 -0.826 0.000 2.077 315 Q HA -0.227 4.111 4.340 -0.004 0.000 0.206 315 Q C 2.156 177.992 176.000 -0.274 0.000 0.989 315 Q CA 2.348 57.886 55.803 -0.442 0.000 0.853 315 Q CB -0.529 28.078 28.738 -0.219 0.000 0.907 315 Q HN 0.547 nan 8.270 nan 0.000 0.418 316 A N 0.288 122.947 122.820 -0.269 0.000 1.978 316 A HA -0.116 4.202 4.320 -0.004 0.000 0.220 316 A C 2.349 179.870 177.584 -0.105 0.000 1.170 316 A CA 1.610 53.550 52.037 -0.161 0.000 0.636 316 A CB -0.623 18.237 19.000 -0.233 0.000 0.810 316 A HN 0.293 nan 8.150 nan 0.000 0.448 317 V N 0.001 119.798 119.914 -0.195 0.000 2.307 317 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 317 V C 2.547 178.495 176.094 -0.243 0.000 1.045 317 V CA 1.947 64.147 62.300 -0.167 0.000 1.024 317 V CB -0.712 30.993 31.823 -0.197 0.000 0.651 317 V HN 0.577 nan 8.190 nan 0.000 0.449 318 L N -1.293 119.783 121.223 -0.245 0.000 2.044 318 L HA -0.125 4.213 4.340 -0.004 0.000 0.205 318 L C 2.415 179.191 176.870 -0.156 0.000 1.075 318 L CA 1.685 56.405 54.840 -0.200 0.000 0.747 318 L CB -0.690 41.332 42.059 -0.062 0.000 0.903 318 L HN 0.345 nan 8.230 nan 0.000 0.435 319 F N 0.918 120.742 119.950 -0.211 0.000 2.120 319 F HA -0.287 4.237 4.527 -0.004 0.000 0.300 319 F C 2.581 178.239 175.800 -0.236 0.000 1.095 319 F CA 1.905 59.791 58.000 -0.189 0.000 1.249 319 F CB -0.173 38.730 39.000 -0.161 0.000 0.995 319 F HN -0.054 nan 8.300 nan 0.000 0.480 320 S N 0.289 115.878 115.700 -0.186 0.000 2.368 320 S HA -0.126 4.342 4.470 -0.004 0.000 0.224 320 S C 2.319 176.676 174.600 -0.406 0.000 1.029 320 S CA 0.982 59.035 58.200 -0.246 0.000 0.988 320 S CB -0.855 62.300 63.200 -0.074 0.000 0.838 320 S HN 0.543 nan 8.310 nan 0.000 0.462 321 A N 1.381 123.773 122.820 -0.713 0.000 1.940 321 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 321 A C 1.872 179.109 177.584 -0.579 0.000 1.176 321 A CA 2.008 53.244 52.037 -1.335 0.000 0.631 321 A CB -0.739 17.283 19.000 -1.630 0.000 0.814 321 A HN 0.475 nan 8.150 nan 0.000 0.446 322 D N -0.600 119.557 120.400 -0.406 0.000 2.183 322 D HA -0.049 4.589 4.640 -0.004 0.000 0.203 322 D C 1.850 178.011 176.300 -0.232 0.000 0.969 322 D CA 0.759 54.623 54.000 -0.227 0.000 0.842 322 D CB -0.115 40.603 40.800 -0.138 0.000 0.957 322 D HN 0.430 nan 8.370 nan 0.000 0.484 323 L N -0.049 120.929 121.223 -0.408 0.000 1.976 323 L HA -0.026 4.312 4.340 -0.004 0.000 0.209 323 L C 1.666 178.477 176.870 -0.099 0.000 1.071 323 L CA 0.997 55.646 54.840 -0.318 0.000 0.746 323 L CB -0.255 41.550 42.059 -0.423 0.000 0.890 323 L HN -0.072 nan 8.230 nan 0.000 0.432 324 R N 0.335 120.811 120.500 -0.041 0.000 4.054 324 R HA 0.041 4.378 4.340 -0.004 0.000 0.227 324 R C -0.009 176.356 176.300 0.107 0.000 1.902 324 R CA 0.036 56.184 56.100 0.080 0.000 1.590 324 R CB -0.190 30.226 30.300 0.193 0.000 1.245 324 R HN 0.419 nan 8.270 nan 0.000 0.647 325 Q N 0.000 119.828 119.800 0.047 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 325 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481