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 3pgd_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.471 176.600 -0.216 0.000 1.382 3 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 3 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 4 E N 1.480 121.447 120.200 -0.387 0.000 2.317 4 E HA 0.784 5.133 4.350 -0.001 0.000 0.270 4 E C -0.907 175.321 176.600 -0.619 0.000 0.885 4 E CA -1.172 55.016 56.400 -0.353 0.000 0.760 4 E CB 2.197 31.793 29.700 -0.174 0.000 1.227 4 E HN 0.627 nan 8.360 nan 0.000 0.434 5 H N -0.494 118.571 119.070 -0.008 0.000 3.017 5 H HA 0.494 5.050 4.556 -0.001 0.000 0.346 5 H C -1.257 174.044 175.328 -0.045 0.000 1.286 5 H CA -0.674 55.340 56.048 -0.057 0.000 1.120 5 H CB 1.838 31.639 29.762 0.064 0.000 1.860 5 H HN 0.201 nan 8.280 nan 0.000 0.542 6 V N 2.582 122.521 119.914 0.040 0.000 2.668 6 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 6 V C -0.073 176.053 176.094 0.053 0.000 1.071 6 V CA -0.582 61.739 62.300 0.036 0.000 0.894 6 V CB 2.134 33.949 31.823 -0.014 0.000 1.008 6 V HN 0.486 nan 8.190 nan 0.000 0.425 7 I N 5.340 125.991 120.570 0.135 0.000 2.412 7 I HA 0.572 4.742 4.170 -0.001 0.000 0.296 7 I C -0.737 175.406 176.117 0.044 0.000 0.987 7 I CA -0.544 60.862 61.300 0.177 0.000 1.180 7 I CB 1.841 40.010 38.000 0.281 0.000 1.340 7 I HN 0.445 nan 8.210 nan 0.000 0.455 8 I N 5.581 126.120 120.570 -0.051 0.000 2.478 8 I HA 0.235 4.405 4.170 -0.001 0.000 0.287 8 I C -0.384 175.426 176.117 -0.511 0.000 1.042 8 I CA -0.581 60.596 61.300 -0.204 0.000 1.067 8 I CB 2.002 39.917 38.000 -0.141 0.000 1.233 8 I HN 0.589 nan 8.210 nan 0.000 0.431 9 Q N 5.694 125.065 119.800 -0.714 0.000 2.314 9 Q HA 0.648 4.987 4.340 -0.001 0.000 0.257 9 Q C -1.033 174.591 176.000 -0.628 0.000 0.975 9 Q CA -0.450 54.694 55.803 -1.098 0.000 0.933 9 Q CB 1.338 29.449 28.738 -1.046 0.000 1.195 9 Q HN 0.796 nan 8.270 nan 0.000 0.426 10 A N 4.923 127.385 122.820 -0.596 0.000 2.343 10 A HA 0.619 4.939 4.320 -0.001 0.000 0.316 10 A C -1.203 176.227 177.584 -0.257 0.000 1.104 10 A CA -0.672 51.183 52.037 -0.303 0.000 0.768 10 A CB 1.069 19.972 19.000 -0.161 0.000 1.213 10 A HN 0.875 nan 8.150 nan 0.000 0.456 11 E N 0.827 120.979 120.200 -0.080 0.000 2.408 11 E HA 0.819 5.168 4.350 -0.001 0.000 0.275 11 E C -1.211 175.519 176.600 0.217 0.000 0.935 11 E CA -0.777 55.640 56.400 0.028 0.000 0.775 11 E CB 2.086 31.814 29.700 0.046 0.000 1.277 11 E HN 0.944 nan 8.360 nan 0.000 0.455 12 F N -1.076 118.940 119.950 0.111 0.000 2.693 12 F HA 0.651 5.177 4.527 -0.001 0.000 0.309 12 F C -2.167 173.717 175.800 0.140 0.000 1.129 12 F CA -1.200 56.868 58.000 0.115 0.000 0.948 12 F CB 1.292 40.358 39.000 0.111 0.000 1.315 12 F HN 0.541 nan 8.300 nan 0.000 0.447 13 Y N 2.610 123.055 120.300 0.241 0.000 2.425 13 Y HA 0.764 5.313 4.550 -0.001 0.000 0.344 13 Y C -1.766 174.292 175.900 0.263 0.000 0.969 13 Y CA -1.246 56.946 58.100 0.153 0.000 1.052 13 Y CB 2.046 40.548 38.460 0.071 0.000 1.215 13 Y HN 0.929 nan 8.280 nan 0.000 0.451 14 L N 6.036 127.262 121.223 0.004 0.000 2.385 14 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 14 L C -1.765 175.158 176.870 0.087 0.000 0.990 14 L CA -0.314 54.591 54.840 0.108 0.000 0.821 14 L CB 1.437 43.547 42.059 0.085 0.000 1.279 14 L HN 0.647 nan 8.230 nan 0.000 0.412 15 N N 4.564 123.362 118.700 0.163 0.000 2.314 15 N HA 0.583 5.323 4.740 -0.001 0.000 0.304 15 N C -2.070 173.486 175.510 0.076 0.000 1.073 15 N CA -1.239 51.903 53.050 0.153 0.000 0.822 15 N CB 2.122 40.715 38.487 0.177 0.000 1.280 15 N HN 0.501 nan 8.380 nan 0.000 0.489 16 P HA 0.170 nan 4.420 nan 0.000 0.255 16 P C -0.349 176.999 177.300 0.080 0.000 1.248 16 P CA 0.305 63.450 63.100 0.075 0.000 0.807 16 P CB 0.529 32.253 31.700 0.040 0.000 1.150 17 D N 0.913 121.358 120.400 0.075 0.000 2.221 17 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 17 D C 0.434 176.748 176.300 0.023 0.000 0.982 17 D CA 0.733 54.773 54.000 0.068 0.000 0.857 17 D CB -0.470 40.386 40.800 0.094 0.000 0.934 17 D HN 0.209 nan 8.370 nan 0.000 0.475 18 Q N -0.419 119.373 119.800 -0.014 0.000 2.460 18 Q HA -0.156 4.183 4.340 -0.001 0.000 0.311 18 Q C -0.944 174.898 176.000 -0.263 0.000 1.396 18 Q CA 0.452 56.191 55.803 -0.106 0.000 0.838 18 Q CB -2.092 26.708 28.738 0.103 0.000 1.140 18 Q HN 0.454 nan 8.270 nan 0.000 0.415 19 S N -1.345 114.127 115.700 -0.380 0.000 2.566 19 S HA 0.960 5.429 4.470 -0.001 0.000 0.298 19 S C 0.136 174.443 174.600 -0.487 0.000 1.083 19 S CA -0.222 57.812 58.200 -0.276 0.000 0.978 19 S CB 2.843 66.016 63.200 -0.046 0.000 1.073 19 S HN 0.560 nan 8.310 nan 0.000 0.491 20 G N 0.532 109.041 108.800 -0.486 0.000 2.667 20 G HA2 0.595 4.554 3.960 -0.001 0.000 0.294 20 G HA3 0.595 4.554 3.960 -0.001 0.000 0.294 20 G C -1.958 172.544 174.900 -0.664 0.000 1.467 20 G CA -0.856 43.753 45.100 -0.818 0.000 0.852 20 G HN 0.707 nan 8.290 nan 0.000 0.521 21 E N -0.602 119.045 120.200 -0.922 0.000 2.433 21 E HA 0.649 4.999 4.350 -0.001 0.000 0.273 21 E C -1.922 174.650 176.600 -0.047 0.000 0.950 21 E CA -0.909 55.318 56.400 -0.289 0.000 0.796 21 E CB 3.238 32.873 29.700 -0.108 0.000 1.330 21 E HN 0.348 nan 8.360 nan 0.000 0.455 22 F N 2.282 122.219 119.950 -0.022 0.000 2.557 22 F HA 0.543 5.070 4.527 -0.001 0.000 0.316 22 F C -1.617 174.185 175.800 0.003 0.000 1.141 22 F CA -0.595 57.415 58.000 0.016 0.000 0.922 22 F CB 1.360 40.409 39.000 0.081 0.000 1.194 22 F HN 0.530 nan 8.300 nan 0.000 0.443 23 M N 4.602 123.937 119.600 -0.442 0.000 2.578 23 M HA 0.625 5.104 4.480 -0.001 0.000 0.276 23 M C -2.395 173.525 176.300 -0.633 0.000 1.245 23 M CA -0.550 54.520 55.300 -0.384 0.000 0.871 23 M CB 1.874 34.410 32.600 -0.108 0.000 1.722 23 M HN 0.306 nan 8.290 nan 0.000 0.473 24 F N 1.169 120.617 119.950 -0.837 0.000 2.469 24 F HA 0.667 5.194 4.527 -0.001 0.000 0.332 24 F C -0.432 175.212 175.800 -0.259 0.000 1.103 24 F CA -0.012 57.651 58.000 -0.563 0.000 0.979 24 F CB 1.437 40.046 39.000 -0.652 0.000 1.137 24 F HN 0.715 nan 8.300 nan 0.000 0.463 25 D N 3.652 124.039 120.400 -0.020 0.000 2.502 25 D HA 0.192 4.832 4.640 -0.001 0.000 0.249 25 D C -1.705 174.694 176.300 0.165 0.000 1.092 25 D CA -0.315 53.723 54.000 0.063 0.000 0.839 25 D CB 1.397 42.195 40.800 -0.003 0.000 1.264 25 D HN 0.300 nan 8.370 nan 0.000 0.511 26 F N 3.845 123.820 119.950 0.042 0.000 2.375 26 F HA 0.260 4.787 4.527 -0.001 0.000 0.361 26 F C 0.066 175.884 175.800 0.029 0.000 1.117 26 F CA -0.719 57.298 58.000 0.030 0.000 1.037 26 F CB 0.546 39.547 39.000 0.001 0.000 1.192 26 F HN 0.254 nan 8.300 nan 0.000 0.452 27 D N 4.719 124.824 120.400 -0.491 0.000 2.737 27 D HA -0.198 4.442 4.640 -0.001 0.000 0.233 27 D C 1.236 177.445 176.300 -0.152 0.000 1.155 27 D CA 1.775 55.532 54.000 -0.406 0.000 0.667 27 D CB -1.140 39.252 40.800 -0.681 0.000 1.060 27 D HN 1.238 nan 8.370 nan 0.000 0.427 28 G N -0.812 107.956 108.800 -0.054 0.000 2.175 28 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 28 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 28 G C -0.204 174.740 174.900 0.074 0.000 0.982 28 G CA 0.252 45.366 45.100 0.024 0.000 0.641 28 G HN 0.462 nan 8.290 nan 0.000 0.527 29 D N 0.506 120.962 120.400 0.093 0.000 2.248 29 D HA 0.372 5.011 4.640 -0.001 0.000 0.246 29 D C -0.101 176.303 176.300 0.174 0.000 1.027 29 D CA -0.450 53.631 54.000 0.135 0.000 0.853 29 D CB 1.612 42.513 40.800 0.169 0.000 1.243 29 D HN 0.368 nan 8.370 nan 0.000 0.462 30 E N 2.467 122.767 120.200 0.168 0.000 2.299 30 E HA 0.054 4.404 4.350 -0.001 0.000 0.272 30 E C 0.863 177.621 176.600 0.264 0.000 1.043 30 E CA -0.249 56.257 56.400 0.178 0.000 0.895 30 E CB 0.616 30.422 29.700 0.176 0.000 1.011 30 E HN 0.431 nan 8.360 nan 0.000 0.432 31 I N 5.146 125.857 120.570 0.236 0.000 2.233 31 I HA -0.051 4.118 4.170 -0.001 0.000 0.243 31 I C 0.679 177.116 176.117 0.533 0.000 1.093 31 I CA 0.896 62.410 61.300 0.358 0.000 1.380 31 I CB -0.164 38.019 38.000 0.305 0.000 1.067 31 I HN 0.485 nan 8.210 nan 0.000 0.413 32 F N -0.530 119.507 119.950 0.146 0.000 2.842 32 F HA 0.473 5.000 4.527 -0.001 0.000 0.319 32 F C -0.832 174.997 175.800 0.048 0.000 1.159 32 F CA -1.283 56.692 58.000 -0.042 0.000 0.902 32 F CB 0.807 39.457 39.000 -0.584 0.000 1.311 32 F HN -0.029 nan 8.300 nan 0.000 0.453 33 H N -0.645 118.486 119.070 0.101 0.000 2.941 33 H HA 0.846 5.402 4.556 -0.001 0.000 0.344 33 H C -1.955 173.538 175.328 0.274 0.000 1.235 33 H CA -1.240 54.868 56.048 0.100 0.000 1.149 33 H CB 1.413 31.223 29.762 0.080 0.000 1.885 33 H HN 0.677 nan 8.280 nan 0.000 0.558 34 V N 1.424 121.531 119.914 0.323 0.000 2.459 34 V HA 0.069 4.188 4.120 -0.001 0.000 0.295 34 V C 0.009 176.226 176.094 0.204 0.000 1.029 34 V CA -0.664 61.737 62.300 0.169 0.000 0.874 34 V CB 1.378 33.306 31.823 0.176 0.000 0.985 34 V HN 0.764 nan 8.190 nan 0.000 0.438 35 D N 5.124 125.581 120.400 0.095 0.000 2.344 35 D HA 0.116 4.755 4.640 -0.001 0.000 0.253 35 D C 1.014 177.368 176.300 0.089 0.000 1.255 35 D CA -0.167 53.909 54.000 0.126 0.000 0.894 35 D CB 1.107 41.953 40.800 0.076 0.000 1.067 35 D HN 0.333 nan 8.370 nan 0.000 0.492 36 M N 3.079 122.736 119.600 0.096 0.000 2.132 36 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 36 M C 1.951 178.282 176.300 0.051 0.000 1.065 36 M CA 0.866 56.205 55.300 0.066 0.000 1.122 36 M CB -1.147 31.490 32.600 0.062 0.000 1.365 36 M HN 0.501 nan 8.290 nan 0.000 0.411 37 A N 0.794 123.646 122.820 0.053 0.000 1.855 37 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 37 A C 2.189 179.794 177.584 0.036 0.000 1.191 37 A CA 1.508 53.571 52.037 0.043 0.000 0.613 37 A CB -0.497 18.530 19.000 0.045 0.000 0.829 37 A HN 0.482 nan 8.150 nan 0.000 0.442 38 K N -0.680 119.742 120.400 0.037 0.000 2.459 38 K HA 0.050 4.369 4.320 -0.001 0.000 0.193 38 K C -0.322 176.290 176.600 0.020 0.000 1.030 38 K CA 0.472 56.775 56.287 0.028 0.000 1.026 38 K CB 0.026 32.544 32.500 0.029 0.000 0.809 38 K HN 0.436 nan 8.250 nan 0.000 0.504 39 K N 1.784 122.197 120.400 0.022 0.000 3.077 39 K HA -0.207 4.112 4.320 -0.001 0.000 0.264 39 K C -0.857 175.745 176.600 0.003 0.000 1.008 39 K CA 1.001 57.294 56.287 0.011 0.000 0.740 39 K CB -1.579 30.922 32.500 0.002 0.000 1.273 39 K HN 0.531 nan 8.250 nan 0.000 0.477 40 E N -0.923 119.279 120.200 0.002 0.000 2.248 40 E HA 0.361 4.710 4.350 -0.001 0.000 0.267 40 E C -0.763 175.802 176.600 -0.059 0.000 0.877 40 E CA -1.110 55.280 56.400 -0.017 0.000 0.759 40 E CB 1.522 31.216 29.700 -0.008 0.000 1.182 40 E HN -0.021 nan 8.360 nan 0.000 0.418 41 T N 1.953 116.445 114.554 -0.104 0.000 2.817 41 T HA 0.149 4.498 4.350 -0.001 0.000 0.295 41 T C -0.166 174.302 174.700 -0.386 0.000 0.958 41 T CA -0.220 61.702 62.100 -0.298 0.000 1.157 41 T CB 0.343 68.919 68.868 -0.485 0.000 0.898 41 T HN 0.308 nan 8.240 nan 0.000 0.536 42 V N 4.901 124.542 119.914 -0.455 0.000 2.313 42 V HA 0.286 4.405 4.120 -0.001 0.000 0.278 42 V C -0.430 175.498 176.094 -0.278 0.000 1.017 42 V CA -1.189 60.896 62.300 -0.358 0.000 0.823 42 V CB 0.562 32.109 31.823 -0.459 0.000 1.010 42 V HN 0.862 nan 8.190 nan 0.000 0.443 43 W N 3.937 125.249 121.300 0.020 0.000 2.266 43 W HA 0.442 5.101 4.660 -0.001 0.000 0.317 43 W C 1.497 178.070 176.519 0.089 0.000 1.310 43 W CA -0.488 56.935 57.345 0.130 0.000 1.207 43 W CB 0.556 30.067 29.460 0.086 0.000 1.199 43 W HN 0.468 nan 8.180 nan 0.000 0.544 44 R N 2.047 122.798 120.500 0.418 0.000 2.117 44 R HA -0.047 4.292 4.340 -0.001 0.000 0.243 44 R C -0.050 176.239 176.300 -0.018 0.000 1.143 44 R CA 1.550 57.789 56.100 0.232 0.000 0.968 44 R CB -0.503 29.990 30.300 0.321 0.000 0.863 44 R HN 0.542 nan 8.270 nan 0.000 0.444 45 L N 0.509 121.538 121.223 -0.322 0.000 2.349 45 L HA 0.278 4.617 4.340 -0.001 0.000 0.278 45 L C 1.013 177.584 176.870 -0.499 0.000 0.996 45 L CA -0.551 53.935 54.840 -0.589 0.000 0.825 45 L CB 1.915 43.333 42.059 -1.068 0.000 1.243 45 L HN 0.165 nan 8.230 nan 0.000 0.412 46 E N 2.328 122.372 120.200 -0.259 0.000 2.233 46 E HA -0.289 4.061 4.350 -0.001 0.000 0.210 46 E C 1.495 177.929 176.600 -0.277 0.000 1.046 46 E CA 2.312 58.611 56.400 -0.168 0.000 0.844 46 E CB 0.319 29.942 29.700 -0.128 0.000 0.741 46 E HN 0.738 nan 8.360 nan 0.000 0.465 47 E N -0.370 119.580 120.200 -0.418 0.000 2.427 47 E HA -0.151 4.199 4.350 -0.001 0.000 0.196 47 E C 1.516 177.725 176.600 -0.650 0.000 1.028 47 E CA 0.406 56.528 56.400 -0.464 0.000 0.864 47 E CB -0.231 29.222 29.700 -0.411 0.000 0.813 47 E HN 0.313 nan 8.360 nan 0.000 0.514 48 F N 2.264 121.832 119.950 -0.635 0.000 2.234 48 F HA 0.127 4.654 4.527 -0.001 0.000 0.299 48 F C 2.602 177.704 175.800 -1.164 0.000 1.087 48 F CA 0.770 58.258 58.000 -0.853 0.000 1.340 48 F CB -1.293 37.391 39.000 -0.528 0.000 1.031 48 F HN 0.169 nan 8.300 nan 0.000 0.500 49 G N 0.267 108.488 108.800 -0.964 0.000 2.475 49 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 49 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 49 G C 1.809 176.437 174.900 -0.453 0.000 1.125 49 G CA 0.576 45.080 45.100 -0.994 0.000 0.755 49 G HN 0.315 nan 8.290 nan 0.000 0.565 50 R N -0.660 119.689 120.500 -0.251 0.000 2.275 50 R HA 0.197 4.537 4.340 -0.001 0.000 0.199 50 R C 1.430 177.951 176.300 0.369 0.000 0.989 50 R CA 0.336 56.487 56.100 0.084 0.000 1.016 50 R CB -0.082 30.349 30.300 0.218 0.000 0.918 50 R HN 0.520 nan 8.270 nan 0.000 0.473 51 F N -0.153 119.631 119.950 -0.276 0.000 2.678 51 F HA 0.426 4.953 4.527 -0.001 0.000 0.305 51 F C 0.747 176.400 175.800 -0.244 0.000 1.090 51 F CA -0.798 57.068 58.000 -0.224 0.000 1.272 51 F CB 0.805 39.685 39.000 -0.201 0.000 1.060 51 F HN -0.065 nan 8.300 nan 0.000 0.576 52 A N 0.184 122.916 122.820 -0.146 0.000 2.544 52 A HA 0.599 4.919 4.320 -0.001 0.000 0.291 52 A C -1.000 176.557 177.584 -0.045 0.000 1.055 52 A CA -0.387 51.580 52.037 -0.117 0.000 0.651 52 A CB 0.941 19.873 19.000 -0.113 0.000 1.296 52 A HN 0.037 nan 8.150 nan 0.000 0.431 53 S N -0.592 115.224 115.700 0.194 0.000 2.638 53 S HA 0.905 5.375 4.470 -0.001 0.000 0.274 53 S C -1.152 173.625 174.600 0.295 0.000 1.157 53 S CA -0.608 57.797 58.200 0.340 0.000 0.826 53 S CB 1.713 65.003 63.200 0.151 0.000 1.139 53 S HN 2.042 nan 8.310 nan 0.000 0.474 54 F N 0.760 120.687 119.950 -0.038 0.000 2.604 54 F HA 0.537 5.063 4.527 -0.001 0.000 0.316 54 F C -0.795 174.911 175.800 -0.156 0.000 1.136 54 F CA -0.465 57.416 58.000 -0.200 0.000 0.989 54 F CB 1.829 40.466 39.000 -0.605 0.000 1.258 54 F HN 0.806 nan 8.300 nan 0.000 0.451 55 E N 4.915 124.645 120.200 -0.783 0.000 1.881 55 E HA 0.376 4.726 4.350 -0.001 0.000 0.264 55 E C 0.819 177.103 176.600 -0.527 0.000 1.243 55 E CA 0.687 56.768 56.400 -0.531 0.000 0.965 55 E CB 0.668 30.103 29.700 -0.443 0.000 1.055 55 E HN 0.700 nan 8.360 nan 0.000 0.412 56 A N 4.169 126.882 122.820 -0.177 0.000 1.917 56 A HA -0.317 4.002 4.320 -0.001 0.000 0.219 56 A C 2.004 179.536 177.584 -0.088 0.000 1.182 56 A CA 1.900 53.924 52.037 -0.021 0.000 0.633 56 A CB -0.591 18.414 19.000 0.008 0.000 0.819 56 A HN 0.656 nan 8.150 nan 0.000 0.448 57 Q N 0.017 119.752 119.800 -0.109 0.000 2.152 57 Q HA -0.118 4.222 4.340 -0.001 0.000 0.206 57 Q C 1.893 177.826 176.000 -0.111 0.000 0.985 57 Q CA 2.331 58.081 55.803 -0.089 0.000 0.863 57 Q CB -1.205 27.488 28.738 -0.076 0.000 0.904 57 Q HN 0.533 nan 8.270 nan 0.000 0.422 58 G N -0.144 108.553 108.800 -0.172 0.000 2.469 58 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 58 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 58 G C 1.486 176.285 174.900 -0.168 0.000 1.136 58 G CA 1.235 46.237 45.100 -0.162 0.000 0.759 58 G HN 0.580 nan 8.290 nan 0.000 0.562 59 A N 0.284 122.926 122.820 -0.296 0.000 1.933 59 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 59 A C 2.379 179.880 177.584 -0.138 0.000 1.175 59 A CA 1.541 53.279 52.037 -0.499 0.000 0.628 59 A CB -0.346 18.229 19.000 -0.709 0.000 0.814 59 A HN 0.319 nan 8.150 nan 0.000 0.444 60 L N -0.426 120.753 121.223 -0.073 0.000 2.046 60 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 60 L C 3.010 179.885 176.870 0.008 0.000 1.077 60 L CA 1.725 56.562 54.840 -0.006 0.000 0.747 60 L CB -0.756 41.302 42.059 -0.002 0.000 0.896 60 L HN 0.372 nan 8.230 nan 0.000 0.432 61 A N -0.267 122.547 122.820 -0.010 0.000 1.883 61 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 61 A C 2.195 179.796 177.584 0.029 0.000 1.186 61 A CA 2.172 54.211 52.037 0.003 0.000 0.624 61 A CB -0.729 18.267 19.000 -0.006 0.000 0.822 61 A HN 0.459 nan 8.150 nan 0.000 0.444 62 N N -0.398 118.333 118.700 0.052 0.000 2.084 62 N HA -0.109 4.631 4.740 -0.001 0.000 0.190 62 N C 1.404 176.985 175.510 0.119 0.000 1.030 62 N CA 1.304 54.423 53.050 0.114 0.000 0.849 62 N CB -0.421 38.199 38.487 0.221 0.000 1.012 62 N HN 0.371 nan 8.380 nan 0.000 0.423 63 I N 0.946 121.591 120.570 0.125 0.000 2.361 63 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 63 I C 1.987 178.144 176.117 0.066 0.000 1.133 63 I CA 0.566 61.951 61.300 0.142 0.000 1.413 63 I CB -0.672 37.428 38.000 0.166 0.000 1.073 63 I HN 0.108 nan 8.210 nan 0.000 0.424 64 A N -0.559 122.276 122.820 0.025 0.000 1.902 64 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 64 A C 2.452 180.002 177.584 -0.057 0.000 1.181 64 A CA 1.921 53.936 52.037 -0.037 0.000 0.623 64 A CB -1.054 17.936 19.000 -0.018 0.000 0.818 64 A HN 0.235 nan 8.150 nan 0.000 0.443 65 V N 0.797 120.704 119.914 -0.012 0.000 2.295 65 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 65 V C 2.196 178.278 176.094 -0.019 0.000 1.049 65 V CA 2.278 64.572 62.300 -0.010 0.000 1.024 65 V CB -0.833 31.002 31.823 0.020 0.000 0.648 65 V HN 0.523 nan 8.190 nan 0.000 0.447 66 D N -0.003 120.403 120.400 0.011 0.000 2.104 66 D HA -0.223 4.416 4.640 -0.001 0.000 0.194 66 D C 2.128 178.401 176.300 -0.046 0.000 0.994 66 D CA 1.706 55.725 54.000 0.032 0.000 0.830 66 D CB -0.239 40.632 40.800 0.119 0.000 0.959 66 D HN 0.443 nan 8.370 nan 0.000 0.452 67 K N 0.851 121.119 120.400 -0.221 0.000 2.032 67 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 67 K C 2.105 178.544 176.600 -0.269 0.000 1.048 67 K CA 1.453 57.420 56.287 -0.532 0.000 0.927 67 K CB -0.105 31.792 32.500 -1.005 0.000 0.712 67 K HN 0.023 nan 8.250 nan 0.000 0.441 68 A N 1.682 124.395 122.820 -0.179 0.000 1.908 68 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 68 A C 1.857 179.396 177.584 -0.075 0.000 1.181 68 A CA 1.942 53.915 52.037 -0.107 0.000 0.627 68 A CB -0.693 18.263 19.000 -0.073 0.000 0.818 68 A HN 0.425 nan 8.150 nan 0.000 0.445 69 N N -0.346 118.319 118.700 -0.058 0.000 2.188 69 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 69 N C 1.639 177.129 175.510 -0.034 0.000 1.018 69 N CA 1.371 54.400 53.050 -0.036 0.000 0.858 69 N CB -0.590 37.887 38.487 -0.017 0.000 0.989 69 N HN 0.423 nan 8.380 nan 0.000 0.426 70 L N 2.093 123.301 121.223 -0.027 0.000 1.971 70 L HA -0.202 4.138 4.340 -0.001 0.000 0.215 70 L C 2.100 178.951 176.870 -0.032 0.000 1.072 70 L CA 1.912 56.750 54.840 -0.004 0.000 0.758 70 L CB -0.977 41.109 42.059 0.045 0.000 0.889 70 L HN 0.006 nan 8.230 nan 0.000 0.433 71 E N -0.251 119.920 120.200 -0.048 0.000 2.070 71 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 71 E C 2.116 178.673 176.600 -0.073 0.000 1.004 71 E CA 2.223 58.593 56.400 -0.051 0.000 0.805 71 E CB -0.365 29.304 29.700 -0.052 0.000 0.744 71 E HN 0.652 nan 8.360 nan 0.000 0.451 72 I N -0.375 120.155 120.570 -0.066 0.000 2.179 72 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 72 I C 2.213 178.273 176.117 -0.095 0.000 1.088 72 I CA 0.868 62.126 61.300 -0.071 0.000 1.357 72 I CB -0.293 37.677 38.000 -0.050 0.000 1.051 72 I HN 0.214 nan 8.210 nan 0.000 0.409 73 M N 0.041 119.593 119.600 -0.080 0.000 2.159 73 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 73 M C 2.438 178.656 176.300 -0.137 0.000 1.063 73 M CA 1.852 57.101 55.300 -0.085 0.000 1.110 73 M CB -1.540 31.028 32.600 -0.053 0.000 1.374 73 M HN 0.253 nan 8.290 nan 0.000 0.411 74 T N 0.465 114.923 114.554 -0.159 0.000 2.652 74 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 74 T C 1.892 176.265 174.700 -0.544 0.000 1.039 74 T CA 1.953 63.901 62.100 -0.253 0.000 1.153 74 T CB -0.181 68.576 68.868 -0.184 0.000 0.863 74 T HN 0.358 nan 8.240 nan 0.000 0.428 75 K N 0.823 120.891 120.400 -0.552 0.000 2.026 75 K HA -0.046 4.273 4.320 -0.001 0.000 0.208 75 K C 2.513 178.907 176.600 -0.344 0.000 1.048 75 K CA 1.133 57.028 56.287 -0.654 0.000 0.929 75 K CB -0.120 32.202 32.500 -0.295 0.000 0.713 75 K HN 0.088 nan 8.250 nan 0.000 0.439 76 R N 0.505 120.885 120.500 -0.201 0.000 2.127 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 76 R C 1.804 178.044 176.300 -0.099 0.000 1.134 76 R CA 1.923 57.955 56.100 -0.113 0.000 0.975 76 R CB -0.271 29.981 30.300 -0.080 0.000 0.865 76 R HN 0.371 nan 8.270 nan 0.000 0.447 77 S N -0.019 115.604 115.700 -0.129 0.000 2.650 77 S HA -0.036 4.433 4.470 -0.001 0.000 0.219 77 S C 0.538 175.102 174.600 -0.060 0.000 0.960 77 S CA 0.197 58.349 58.200 -0.081 0.000 0.925 77 S CB -0.239 62.915 63.200 -0.076 0.000 0.775 77 S HN 0.501 nan 8.310 nan 0.000 0.525 78 N N 1.006 119.650 118.700 -0.094 0.000 2.738 78 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 78 N C -1.132 174.488 175.510 0.184 0.000 1.047 78 N CA 0.901 53.981 53.050 0.051 0.000 0.707 78 N CB -1.571 36.970 38.487 0.090 0.000 0.937 78 N HN 0.678 nan 8.380 nan 0.000 0.545 79 Y N -3.256 117.039 120.300 -0.009 0.000 3.589 79 Y HA -0.259 4.291 4.550 -0.001 0.000 0.218 79 Y C 0.667 176.557 175.900 -0.016 0.000 1.234 79 Y CA 1.157 59.250 58.100 -0.013 0.000 1.576 79 Y CB -2.537 35.914 38.460 -0.015 0.000 1.487 79 Y HN 0.131 nan 8.280 nan 0.000 0.616 80 T N 3.355 117.943 114.554 0.057 0.000 2.752 80 T HA 0.303 4.653 4.350 -0.001 0.000 0.295 80 T C -1.321 173.392 174.700 0.021 0.000 0.923 80 T CA -0.927 61.194 62.100 0.035 0.000 1.112 80 T CB 0.839 69.715 68.868 0.012 0.000 0.884 80 T HN 0.134 nan 8.240 nan 0.000 0.525 81 P HA 0.382 nan 4.420 nan 0.000 0.279 81 P C 0.118 177.416 177.300 -0.003 0.000 1.252 81 P CA -0.824 62.276 63.100 0.000 0.000 0.811 81 P CB 0.976 32.663 31.700 -0.021 0.000 1.035 82 I N 0.778 121.347 120.570 -0.002 0.000 2.754 82 I HA 0.016 4.186 4.170 -0.001 0.000 0.285 82 I C -0.023 176.104 176.117 0.016 0.000 1.166 82 I CA 0.228 61.536 61.300 0.014 0.000 1.417 82 I CB 0.606 38.623 38.000 0.029 0.000 1.382 82 I HN 0.307 nan 8.210 nan 0.000 0.588 83 T N 6.728 121.300 114.554 0.031 0.000 2.749 83 T HA 0.198 4.547 4.350 -0.001 0.000 0.295 83 T C -0.020 174.729 174.700 0.081 0.000 0.936 83 T CA -0.595 61.529 62.100 0.040 0.000 1.060 83 T CB -0.055 68.833 68.868 0.034 0.000 0.904 83 T HN 0.493 nan 8.240 nan 0.000 0.500 84 N N 2.375 121.135 118.700 0.100 0.000 2.412 84 N HA 0.101 4.841 4.740 -0.001 0.000 0.254 84 N C -0.672 174.958 175.510 0.200 0.000 1.232 84 N CA 0.112 53.279 53.050 0.194 0.000 0.880 84 N CB 0.842 39.441 38.487 0.186 0.000 1.076 84 N HN 0.295 nan 8.380 nan 0.000 0.458 85 V N 5.019 125.095 119.914 0.270 0.000 2.409 85 V HA 0.272 4.392 4.120 -0.001 0.000 0.290 85 V C -1.999 174.182 176.094 0.145 0.000 1.017 85 V CA -1.558 60.842 62.300 0.167 0.000 0.841 85 V CB 2.003 33.883 31.823 0.095 0.000 1.003 85 V HN 0.570 nan 8.190 nan 0.000 0.426 86 P HA 0.286 nan 4.420 nan 0.000 0.272 86 P C -2.736 174.506 177.300 -0.096 0.000 1.223 86 P CA -1.370 61.734 63.100 0.006 0.000 0.784 86 P CB 0.616 32.347 31.700 0.051 0.000 0.923 87 P HA 0.306 nan 4.420 nan 0.000 0.281 87 P C -0.555 176.643 177.300 -0.169 0.000 1.264 87 P CA -0.371 62.616 63.100 -0.189 0.000 0.824 87 P CB 1.168 32.584 31.700 -0.473 0.000 1.092 88 E N -0.059 120.046 120.200 -0.159 0.000 2.216 88 E HA 0.439 4.789 4.350 -0.001 0.000 0.279 88 E C -0.665 175.797 176.600 -0.231 0.000 0.997 88 E CA -0.938 55.370 56.400 -0.152 0.000 0.817 88 E CB 1.405 31.039 29.700 -0.109 0.000 1.096 88 E HN 0.150 nan 8.360 nan 0.000 0.393 89 V N 2.151 121.953 119.914 -0.186 0.000 2.680 89 V HA 0.492 4.611 4.120 -0.001 0.000 0.309 89 V C -0.261 175.777 176.094 -0.094 0.000 1.052 89 V CA -0.638 61.538 62.300 -0.206 0.000 0.908 89 V CB 2.216 33.910 31.823 -0.214 0.000 1.001 89 V HN 0.699 nan 8.190 nan 0.000 0.431 90 T N 2.856 117.380 114.554 -0.050 0.000 2.991 90 T HA 0.535 4.885 4.350 -0.001 0.000 0.303 90 T C -0.810 173.953 174.700 0.106 0.000 1.015 90 T CA -0.344 61.798 62.100 0.069 0.000 1.007 90 T CB 1.695 70.662 68.868 0.164 0.000 1.034 90 T HN 0.381 nan 8.240 nan 0.000 0.446 91 V N 5.628 125.618 119.914 0.127 0.000 2.547 91 V HA 0.871 4.991 4.120 -0.001 0.000 0.299 91 V C -0.119 176.067 176.094 0.153 0.000 1.040 91 V CA -0.734 61.653 62.300 0.145 0.000 0.913 91 V CB 1.305 33.232 31.823 0.172 0.000 0.992 91 V HN 0.861 nan 8.190 nan 0.000 0.449 92 L N 1.855 123.124 121.223 0.077 0.000 2.940 92 L HA 0.872 5.211 4.340 -0.001 0.000 0.270 92 L C -0.565 176.287 176.870 -0.031 0.000 1.030 92 L CA -0.751 54.133 54.840 0.074 0.000 0.928 92 L CB 2.340 44.478 42.059 0.132 0.000 1.506 92 L HN 0.626 nan 8.230 nan 0.000 0.405 93 T N -2.521 112.044 114.554 0.017 0.000 2.925 93 T HA 0.301 4.651 4.350 -0.001 0.000 0.285 93 T C 0.599 175.338 174.700 0.066 0.000 1.021 93 T CA -0.486 61.616 62.100 0.003 0.000 1.042 93 T CB 1.559 70.472 68.868 0.075 0.000 1.037 93 T HN 0.747 nan 8.240 nan 0.000 0.481 94 N N 1.244 119.980 118.700 0.060 0.000 2.061 94 N HA -0.121 4.619 4.740 -0.001 0.000 0.193 94 N C 0.649 176.189 175.510 0.050 0.000 1.030 94 N CA 1.672 54.754 53.050 0.052 0.000 0.856 94 N CB -0.225 38.277 38.487 0.025 0.000 1.023 94 N HN 0.902 nan 8.380 nan 0.000 0.424 95 S N -0.910 114.826 115.700 0.060 0.000 2.697 95 S HA 0.607 5.076 4.470 -0.001 0.000 0.289 95 S C -2.989 171.673 174.600 0.103 0.000 1.149 95 S CA -1.367 56.871 58.200 0.064 0.000 0.850 95 S CB 2.076 65.299 63.200 0.039 0.000 1.151 95 S HN -0.004 nan 8.310 nan 0.000 0.491 96 P HA 0.153 nan 4.420 nan 0.000 0.269 96 P C -0.647 176.754 177.300 0.170 0.000 1.209 96 P CA -0.146 63.038 63.100 0.139 0.000 0.776 96 P CB 0.539 32.300 31.700 0.103 0.000 0.876 97 V N 3.150 123.223 119.914 0.265 0.000 2.370 97 V HA 0.215 4.334 4.120 -0.001 0.000 0.279 97 V C -0.154 176.174 176.094 0.389 0.000 1.029 97 V CA -0.301 62.208 62.300 0.349 0.000 0.870 97 V CB 0.408 32.598 31.823 0.611 0.000 0.984 97 V HN 0.482 nan 8.190 nan 0.000 0.451 98 E N 6.005 126.313 120.200 0.180 0.000 2.191 98 E HA 0.406 4.755 4.350 -0.001 0.000 0.263 98 E C -1.085 175.471 176.600 -0.074 0.000 0.881 98 E CA -0.935 55.524 56.400 0.097 0.000 0.757 98 E CB 2.022 31.756 29.700 0.055 0.000 1.147 98 E HN 0.534 nan 8.360 nan 0.000 0.414 99 L N 2.570 123.660 121.223 -0.222 0.000 2.593 99 L HA -0.091 4.248 4.340 -0.001 0.000 0.287 99 L C 1.693 178.462 176.870 -0.168 0.000 1.243 99 L CA 1.841 56.507 54.840 -0.289 0.000 0.890 99 L CB -0.460 41.398 42.059 -0.336 0.000 1.134 99 L HN 0.890 nan 8.230 nan 0.000 0.502 100 R N 0.841 121.242 120.500 -0.166 0.000 3.989 100 R HA -0.171 4.169 4.340 -0.001 0.000 0.377 100 R C 0.342 176.571 176.300 -0.118 0.000 1.158 100 R CA 1.488 57.514 56.100 -0.124 0.000 1.035 100 R CB -2.957 27.290 30.300 -0.089 0.000 1.557 100 R HN 0.599 nan 8.270 nan 0.000 0.551 101 E N 0.729 120.845 120.200 -0.140 0.000 2.129 101 E HA 0.381 4.731 4.350 -0.001 0.000 0.268 101 E C -2.650 173.833 176.600 -0.195 0.000 0.900 101 E CA -2.650 53.674 56.400 -0.127 0.000 0.755 101 E CB 1.841 31.491 29.700 -0.082 0.000 1.117 101 E HN 0.347 nan 8.360 nan 0.000 0.410 102 P HA 0.007 nan 4.420 nan 0.000 0.262 102 P C -0.157 177.007 177.300 -0.226 0.000 1.182 102 P CA 0.442 63.410 63.100 -0.220 0.000 0.761 102 P CB 0.605 32.224 31.700 -0.135 0.000 0.795 103 N N 1.709 120.209 118.700 -0.334 0.000 3.229 103 N HA 0.575 5.314 4.740 -0.001 0.000 0.315 103 N C -1.763 173.744 175.510 -0.006 0.000 1.520 103 N CA -0.589 52.348 53.050 -0.189 0.000 0.769 103 N CB 1.727 40.077 38.487 -0.229 0.000 1.766 103 N HN -0.057 nan 8.380 nan 0.000 0.618 104 V N 1.535 121.516 119.914 0.111 0.000 2.623 104 V HA 0.451 4.570 4.120 -0.001 0.000 0.304 104 V C -0.193 175.890 176.094 -0.018 0.000 1.054 104 V CA -0.681 61.670 62.300 0.085 0.000 0.882 104 V CB 1.850 33.685 31.823 0.021 0.000 1.002 104 V HN 0.470 nan 8.190 nan 0.000 0.424 105 L N 5.317 126.327 121.223 -0.356 0.000 2.371 105 L HA 0.558 4.898 4.340 -0.001 0.000 0.272 105 L C -0.656 176.105 176.870 -0.183 0.000 1.124 105 L CA -0.246 54.222 54.840 -0.618 0.000 0.816 105 L CB 1.254 42.492 42.059 -1.368 0.000 1.129 105 L HN 0.511 nan 8.230 nan 0.000 0.448 106 I N 2.921 123.513 120.570 0.037 0.000 2.439 106 I HA 0.192 4.361 4.170 -0.001 0.000 0.285 106 I C -0.710 175.589 176.117 0.304 0.000 1.021 106 I CA -0.362 61.090 61.300 0.254 0.000 1.091 106 I CB 1.932 40.088 38.000 0.259 0.000 1.242 106 I HN 0.511 nan 8.210 nan 0.000 0.439 107 c N 7.619 126.409 118.600 0.316 0.000 2.255 107 c HA 0.516 5.086 4.570 -0.001 0.000 0.326 107 c C -0.459 173.627 174.090 -0.007 0.000 1.258 107 c CA -0.435 55.909 56.329 0.025 0.000 1.676 107 c CB -0.199 42.030 42.510 -0.469 0.000 2.314 107 c HN 0.602 nan 8.230 nan 0.000 0.509 108 F N 8.104 127.928 119.950 -0.210 0.000 2.375 108 F HA 0.719 5.245 4.527 -0.001 0.000 0.361 108 F C -0.692 174.911 175.800 -0.328 0.000 1.117 108 F CA -1.446 56.316 58.000 -0.396 0.000 1.037 108 F CB 0.497 39.296 39.000 -0.336 0.000 1.192 108 F HN 0.451 nan 8.300 nan 0.000 0.452 109 I N 5.669 125.831 120.570 -0.680 0.000 2.359 109 I HA 0.422 4.591 4.170 -0.001 0.000 0.294 109 I C -0.560 175.175 176.117 -0.637 0.000 0.987 109 I CA -0.096 60.822 61.300 -0.636 0.000 1.225 109 I CB 1.417 39.086 38.000 -0.550 0.000 1.366 109 I HN 0.482 nan 8.210 nan 0.000 0.466 110 D N 4.025 124.144 120.400 -0.468 0.000 2.655 110 D HA 0.382 5.021 4.640 -0.001 0.000 0.229 110 D C -0.772 175.520 176.300 -0.014 0.000 1.229 110 D CA -0.762 53.025 54.000 -0.355 0.000 0.807 110 D CB 1.364 41.653 40.800 -0.852 0.000 1.514 110 D HN 0.398 nan 8.370 nan 0.000 0.444 111 K N 0.496 120.884 120.400 -0.019 0.000 3.167 111 K HA -0.180 4.140 4.320 -0.001 0.000 0.272 111 K C -0.699 175.921 176.600 0.032 0.000 1.137 111 K CA 1.004 57.272 56.287 -0.032 0.000 0.800 111 K CB -1.814 30.660 32.500 -0.044 0.000 1.253 111 K HN 0.370 nan 8.250 nan 0.000 0.497 112 F N -2.826 117.054 119.950 -0.116 0.000 2.631 112 F HA 0.882 5.408 4.527 -0.001 0.000 0.328 112 F C -0.026 175.786 175.800 0.020 0.000 1.067 112 F CA -0.916 56.987 58.000 -0.162 0.000 0.969 112 F CB 2.304 41.050 39.000 -0.423 0.000 1.332 112 F HN -0.164 nan 8.300 nan 0.000 0.490 113 T N 1.390 116.035 114.554 0.152 0.000 3.003 113 T HA 0.418 4.767 4.350 -0.001 0.000 0.354 113 T C -3.268 171.685 174.700 0.421 0.000 1.651 113 T CA -1.020 61.207 62.100 0.211 0.000 1.103 113 T CB 1.783 70.744 68.868 0.155 0.000 1.450 113 T HN 0.655 nan 8.240 nan 0.000 0.484 114 P HA 0.374 nan 4.420 nan 0.000 0.276 114 P C -2.665 174.570 177.300 -0.108 0.000 1.261 114 P CA -1.544 61.603 63.100 0.079 0.000 0.800 114 P CB -0.101 31.672 31.700 0.121 0.000 1.066 115 P HA 0.110 nan 4.420 nan 0.000 0.220 115 P C -0.708 176.026 177.300 -0.943 0.000 1.806 115 P CA 0.073 62.336 63.100 -1.397 0.000 0.976 115 P CB -0.282 29.752 31.700 -2.776 0.000 1.952 116 V N 2.398 122.142 119.914 -0.282 0.000 2.483 116 V HA 0.468 4.588 4.120 -0.001 0.000 0.297 116 V C 0.429 176.458 176.094 -0.109 0.000 1.027 116 V CA -0.834 61.351 62.300 -0.192 0.000 0.855 116 V CB 2.319 33.892 31.823 -0.417 0.000 0.995 116 V HN 0.233 nan 8.190 nan 0.000 0.424 117 V N 2.031 121.938 119.914 -0.013 0.000 3.159 117 V HA 0.746 4.865 4.120 -0.001 0.000 0.308 117 V C -1.019 174.964 176.094 -0.185 0.000 1.190 117 V CA -1.009 61.196 62.300 -0.158 0.000 1.037 117 V CB 2.581 34.255 31.823 -0.247 0.000 1.060 117 V HN 0.790 nan 8.190 nan 0.000 0.437 118 N N 0.499 119.047 118.700 -0.253 0.000 2.399 118 N HA 0.755 5.495 4.740 -0.001 0.000 0.284 118 N C -1.350 173.967 175.510 -0.321 0.000 1.025 118 N CA -0.461 52.446 53.050 -0.238 0.000 0.885 118 N CB 2.232 40.598 38.487 -0.201 0.000 1.339 118 N HN 0.692 nan 8.380 nan 0.000 0.487 119 V N 1.769 121.447 119.914 -0.393 0.000 2.483 119 V HA 0.567 4.687 4.120 -0.001 0.000 0.297 119 V C -0.550 175.243 176.094 -0.502 0.000 1.027 119 V CA -0.475 61.454 62.300 -0.619 0.000 0.855 119 V CB 1.725 32.822 31.823 -1.210 0.000 0.995 119 V HN 0.669 nan 8.190 nan 0.000 0.424 120 T N 3.241 117.534 114.554 -0.436 0.000 2.848 120 T HA 0.422 4.771 4.350 -0.001 0.000 0.285 120 T C -0.845 173.705 174.700 -0.250 0.000 0.995 120 T CA -0.403 61.541 62.100 -0.259 0.000 0.970 120 T CB 1.066 69.858 68.868 -0.127 0.000 0.976 120 T HN 0.563 nan 8.240 nan 0.000 0.441 121 W N 2.982 124.241 121.300 -0.069 0.000 2.311 121 W HA 0.518 5.177 4.660 -0.001 0.000 0.310 121 W C -0.134 176.386 176.519 0.003 0.000 1.274 121 W CA -0.845 56.478 57.345 -0.036 0.000 1.215 121 W CB 0.606 30.055 29.460 -0.018 0.000 1.227 121 W HN 0.310 nan 8.180 nan 0.000 0.523 122 L N 5.282 126.694 121.223 0.315 0.000 2.356 122 L HA 0.362 4.702 4.340 -0.001 0.000 0.264 122 L C 0.324 177.278 176.870 0.141 0.000 1.029 122 L CA -0.800 54.141 54.840 0.170 0.000 0.897 122 L CB 0.776 42.884 42.059 0.082 0.000 1.256 122 L HN 0.364 nan 8.230 nan 0.000 0.444 123 R N 4.683 125.243 120.500 0.099 0.000 2.248 123 R HA 0.132 4.471 4.340 -0.001 0.000 0.337 123 R C -0.053 176.168 176.300 -0.132 0.000 1.085 123 R CA -0.016 56.010 56.100 -0.124 0.000 0.934 123 R CB 0.145 30.395 30.300 -0.084 0.000 1.034 123 R HN 0.634 nan 8.270 nan 0.000 0.465 124 N N 3.251 121.848 118.700 -0.171 0.000 2.776 124 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 124 N C 0.576 176.070 175.510 -0.027 0.000 1.111 124 N CA 1.351 54.349 53.050 -0.086 0.000 0.711 124 N CB -1.198 37.242 38.487 -0.078 0.000 1.065 124 N HN 1.021 nan 8.380 nan 0.000 0.556 125 G N -1.122 107.670 108.800 -0.013 0.000 2.217 125 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.246 125 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.246 125 G C 0.008 174.917 174.900 0.015 0.000 0.990 125 G CA 0.782 45.889 45.100 0.011 0.000 0.627 125 G HN 0.474 nan 8.290 nan 0.000 0.522 126 K N 1.322 121.731 120.400 0.014 0.000 2.159 126 K HA 0.505 4.824 4.320 -0.001 0.000 0.266 126 K C -2.639 173.991 176.600 0.052 0.000 0.975 126 K CA -2.111 54.192 56.287 0.026 0.000 0.865 126 K CB 1.781 34.293 32.500 0.020 0.000 1.087 126 K HN -0.023 nan 8.250 nan 0.000 0.446 127 P HA 0.000 nan 4.420 nan 0.000 0.268 127 P C -1.031 176.327 177.300 0.098 0.000 1.204 127 P CA -0.166 62.981 63.100 0.079 0.000 0.768 127 P CB 0.639 32.370 31.700 0.053 0.000 0.842 128 V N 2.427 122.429 119.914 0.146 0.000 2.735 128 V HA 0.541 4.661 4.120 -0.001 0.000 0.310 128 V C 0.822 177.010 176.094 0.157 0.000 1.061 128 V CA -0.266 62.117 62.300 0.138 0.000 0.913 128 V CB 1.887 33.797 31.823 0.145 0.000 1.005 128 V HN 0.687 nan 8.190 nan 0.000 0.428 129 T N -2.142 112.481 114.554 0.115 0.000 3.130 129 T HA 0.085 4.435 4.350 -0.001 0.000 0.288 129 T C 0.380 175.134 174.700 0.090 0.000 0.936 129 T CA 0.089 62.262 62.100 0.121 0.000 0.897 129 T CB 0.051 68.977 68.868 0.096 0.000 1.178 129 T HN 0.581 nan 8.240 nan 0.000 0.543 130 T N 2.056 116.650 114.554 0.067 0.000 2.738 130 T HA 0.513 4.862 4.350 -0.001 0.000 0.293 130 T C 1.593 176.313 174.700 0.034 0.000 0.913 130 T CA 0.305 62.433 62.100 0.046 0.000 1.103 130 T CB 0.412 69.303 68.868 0.039 0.000 0.880 130 T HN 0.887 nan 8.240 nan 0.000 0.526 131 G N 2.377 111.199 108.800 0.037 0.000 2.212 131 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.266 131 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.266 131 G C 0.411 175.340 174.900 0.047 0.000 0.978 131 G CA 0.141 45.258 45.100 0.028 0.000 0.632 131 G HN 1.385 nan 8.290 nan 0.000 0.537 132 V N -0.280 119.682 119.914 0.081 0.000 3.139 132 V HA 0.711 4.830 4.120 -0.001 0.000 0.307 132 V C 0.454 176.650 176.094 0.170 0.000 1.095 132 V CA 0.703 63.097 62.300 0.157 0.000 1.160 132 V CB 1.451 33.445 31.823 0.284 0.000 1.003 132 V HN 2.005 nan 8.190 nan 0.000 0.489 133 S N 2.051 117.892 115.700 0.235 0.000 2.656 133 S HA 0.813 5.282 4.470 -0.001 0.000 0.273 133 S C -0.936 173.759 174.600 0.157 0.000 1.168 133 S CA -0.284 58.026 58.200 0.183 0.000 0.817 133 S CB 2.192 65.487 63.200 0.158 0.000 1.146 133 S HN 1.446 nan 8.310 nan 0.000 0.475 134 E N -0.480 119.736 120.200 0.026 0.000 2.445 134 E HA 0.618 4.967 4.350 -0.001 0.000 0.279 134 E C -1.043 175.510 176.600 -0.077 0.000 1.018 134 E CA -1.085 55.171 56.400 -0.240 0.000 0.816 134 E CB 1.284 30.530 29.700 -0.757 0.000 1.356 134 E HN 0.811 nan 8.360 nan 0.000 0.462 135 T N -1.889 112.598 114.554 -0.110 0.000 2.923 135 T HA 0.594 4.944 4.350 -0.001 0.000 0.281 135 T C 0.978 175.555 174.700 -0.205 0.000 0.995 135 T CA -0.239 61.841 62.100 -0.034 0.000 0.985 135 T CB 1.128 70.079 68.868 0.138 0.000 1.114 135 T HN 0.668 nan 8.240 nan 0.000 0.548 136 V N -1.471 118.316 119.914 -0.213 0.000 3.751 136 V HA 0.499 4.618 4.120 -0.001 0.000 0.279 136 V C -0.003 175.968 176.094 -0.205 0.000 1.010 136 V CA -1.005 61.139 62.300 -0.262 0.000 1.015 136 V CB -0.642 31.044 31.823 -0.228 0.000 1.240 136 V HN 0.732 nan 8.190 nan 0.000 0.438 137 F N 1.364 121.392 119.950 0.131 0.000 2.424 137 F HA 0.586 5.113 4.527 -0.001 0.000 0.356 137 F C 0.345 176.313 175.800 0.280 0.000 1.110 137 F CA -0.267 57.851 58.000 0.197 0.000 1.161 137 F CB 0.424 39.442 39.000 0.029 0.000 1.115 137 F HN 0.264 nan 8.300 nan 0.000 0.507 138 L N 5.792 127.251 121.223 0.393 0.000 2.343 138 L HA 0.493 4.832 4.340 -0.001 0.000 0.275 138 L C -2.161 174.819 176.870 0.183 0.000 1.056 138 L CA -2.202 52.801 54.840 0.272 0.000 0.804 138 L CB 1.198 43.420 42.059 0.271 0.000 1.203 138 L HN 0.324 nan 8.230 nan 0.000 0.440 139 P HA 0.324 nan 4.420 nan 0.000 0.277 139 P C -1.210 176.017 177.300 -0.121 0.000 1.240 139 P CA -0.458 62.567 63.100 -0.124 0.000 0.798 139 P CB 1.137 32.784 31.700 -0.088 0.000 0.979 140 R N 0.553 120.925 120.500 -0.214 0.000 2.837 140 R HA 0.261 4.601 4.340 -0.001 0.000 0.271 140 R C 1.246 177.428 176.300 -0.196 0.000 0.993 140 R CA -0.723 55.279 56.100 -0.163 0.000 0.931 140 R CB 1.414 31.606 30.300 -0.179 0.000 1.206 140 R HN 0.400 nan 8.270 nan 0.000 0.474 141 E N 0.844 120.931 120.200 -0.188 0.000 2.204 141 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 141 E C 0.302 176.589 176.600 -0.521 0.000 0.990 141 E CA 1.421 57.666 56.400 -0.259 0.000 0.821 141 E CB 0.079 29.675 29.700 -0.173 0.000 0.750 141 E HN 0.542 nan 8.360 nan 0.000 0.477 142 D N -1.132 119.011 120.400 -0.429 0.000 2.339 142 D HA -0.097 4.542 4.640 -0.001 0.000 0.217 142 D C 0.161 176.175 176.300 -0.477 0.000 1.050 142 D CA 0.165 53.885 54.000 -0.467 0.000 0.856 142 D CB -0.024 40.634 40.800 -0.235 0.000 0.922 142 D HN 0.137 nan 8.370 nan 0.000 0.518 143 H N -1.637 117.294 119.070 -0.231 0.000 3.636 143 H HA -0.137 4.418 4.556 -0.001 0.000 0.179 143 H C 0.362 175.387 175.328 -0.505 0.000 0.968 143 H CA 0.550 56.398 56.048 -0.335 0.000 1.220 143 H CB -2.088 27.540 29.762 -0.224 0.000 1.023 143 H HN 0.270 nan 8.280 nan 0.000 0.366 144 L N -0.451 120.568 121.223 -0.340 0.000 2.475 144 L HA 0.360 4.699 4.340 -0.001 0.000 0.212 144 L C 0.843 177.267 176.870 -0.743 0.000 1.204 144 L CA 0.046 54.638 54.840 -0.414 0.000 0.843 144 L CB 0.152 42.070 42.059 -0.234 0.000 1.360 144 L HN -0.142 nan 8.230 nan 0.000 0.527 145 F N -1.353 118.234 119.950 -0.606 0.000 2.598 145 F HA 0.611 5.137 4.527 -0.001 0.000 0.327 145 F C -0.075 175.446 175.800 -0.465 0.000 1.057 145 F CA -0.728 56.900 58.000 -0.619 0.000 0.957 145 F CB 1.715 40.167 39.000 -0.913 0.000 1.278 145 F HN 0.156 nan 8.300 nan 0.000 0.484 146 R N 0.883 121.441 120.500 0.097 0.000 2.807 146 R HA 0.693 5.033 4.340 -0.001 0.000 0.276 146 R C -1.411 175.054 176.300 0.274 0.000 0.979 146 R CA -1.124 55.082 56.100 0.177 0.000 0.928 146 R CB 2.495 32.960 30.300 0.276 0.000 1.191 146 R HN 0.566 nan 8.270 nan 0.000 0.471 147 K N 1.872 122.341 120.400 0.115 0.000 2.542 147 K HA 0.402 4.721 4.320 -0.001 0.000 0.259 147 K C -1.735 174.785 176.600 -0.133 0.000 0.932 147 K CA -0.559 55.759 56.287 0.051 0.000 0.820 147 K CB 1.282 33.790 32.500 0.014 0.000 1.345 147 K HN 0.324 nan 8.250 nan 0.000 0.432 148 F N 2.120 122.069 119.950 -0.002 0.000 2.482 148 F HA 0.394 4.920 4.527 -0.001 0.000 0.331 148 F C -0.117 175.411 175.800 -0.453 0.000 1.115 148 F CA -0.511 57.386 58.000 -0.172 0.000 0.955 148 F CB 1.567 40.416 39.000 -0.252 0.000 1.136 148 F HN 0.495 nan 8.300 nan 0.000 0.452 149 H N 1.630 120.508 119.070 -0.320 0.000 2.524 149 H HA 0.569 5.124 4.556 -0.001 0.000 0.353 149 H C -1.407 173.847 175.328 -0.124 0.000 1.136 149 H CA -0.754 55.160 56.048 -0.223 0.000 1.193 149 H CB 1.419 31.016 29.762 -0.276 0.000 1.558 149 H HN 0.426 nan 8.280 nan 0.000 0.515 150 Y N 1.637 122.243 120.300 0.510 0.000 2.425 150 Y HA 0.403 4.952 4.550 -0.001 0.000 0.344 150 Y C -1.076 174.913 175.900 0.149 0.000 0.969 150 Y CA -1.075 57.215 58.100 0.318 0.000 1.052 150 Y CB 1.748 40.283 38.460 0.126 0.000 1.215 150 Y HN 0.375 nan 8.280 nan 0.000 0.451 151 L N 6.023 127.115 121.223 -0.218 0.000 2.415 151 L HA 0.683 5.023 4.340 -0.001 0.000 0.268 151 L C -3.090 173.543 176.870 -0.395 0.000 0.984 151 L CA -2.689 51.767 54.840 -0.639 0.000 0.853 151 L CB 1.486 42.465 42.059 -1.799 0.000 1.215 151 L HN 0.250 nan 8.230 nan 0.000 0.419 152 P HA 0.419 nan 4.420 nan 0.000 0.271 152 P C -1.337 175.995 177.300 0.054 0.000 1.216 152 P CA 0.203 63.286 63.100 -0.028 0.000 0.776 152 P CB 0.538 32.219 31.700 -0.032 0.000 0.881 153 F N 1.415 121.225 119.950 -0.233 0.000 2.741 153 F HA 0.648 5.174 4.527 -0.001 0.000 0.313 153 F C -2.441 173.298 175.800 -0.102 0.000 1.153 153 F CA -1.833 56.055 58.000 -0.186 0.000 0.931 153 F CB 0.428 39.234 39.000 -0.323 0.000 1.335 153 F HN -0.013 nan 8.300 nan 0.000 0.460 154 L N 3.403 124.503 121.223 -0.205 0.000 2.280 154 L HA 0.638 4.977 4.340 -0.001 0.000 0.287 154 L C -2.515 174.201 176.870 -0.257 0.000 1.023 154 L CA -2.211 52.445 54.840 -0.306 0.000 0.819 154 L CB 1.258 43.249 42.059 -0.114 0.000 1.212 154 L HN 0.395 nan 8.230 nan 0.000 0.420 155 P HA 0.154 nan 4.420 nan 0.000 0.269 155 P C -0.791 176.458 177.300 -0.085 0.000 1.252 155 P CA 0.089 63.106 63.100 -0.139 0.000 0.780 155 P CB 0.860 32.441 31.700 -0.198 0.000 0.829 156 S N 1.886 117.635 115.700 0.082 0.000 2.648 156 S HA 0.415 4.885 4.470 -0.001 0.000 0.305 156 S C 1.189 175.802 174.600 0.021 0.000 1.094 156 S CA -0.300 57.899 58.200 -0.002 0.000 0.983 156 S CB 1.420 64.648 63.200 0.047 0.000 1.101 156 S HN 0.332 nan 8.310 nan 0.000 0.514 157 T N 0.712 115.255 114.554 -0.020 0.000 3.035 157 T HA 0.140 4.490 4.350 -0.001 0.000 0.259 157 T C 1.787 176.531 174.700 0.074 0.000 1.078 157 T CA 1.709 63.836 62.100 0.044 0.000 1.132 157 T CB -0.611 68.275 68.868 0.030 0.000 0.900 157 T HN 0.782 nan 8.240 nan 0.000 0.480 158 E N 1.040 121.268 120.200 0.048 0.000 2.122 158 E HA 0.070 4.420 4.350 -0.001 0.000 0.190 158 E C 0.823 177.443 176.600 0.033 0.000 0.977 158 E CA 0.575 56.997 56.400 0.036 0.000 0.820 158 E CB -0.511 29.200 29.700 0.019 0.000 0.770 158 E HN 0.570 nan 8.360 nan 0.000 0.462 159 D N 0.063 120.488 120.400 0.043 0.000 2.425 159 D HA 0.335 4.974 4.640 -0.001 0.000 0.247 159 D C -0.656 175.631 176.300 -0.022 0.000 1.147 159 D CA 0.131 54.112 54.000 -0.032 0.000 0.879 159 D CB 1.558 42.365 40.800 0.012 0.000 1.179 159 D HN 0.146 nan 8.370 nan 0.000 0.456 160 V N 3.122 122.933 119.914 -0.172 0.000 2.769 160 V HA 0.430 4.549 4.120 -0.001 0.000 0.312 160 V C -1.044 174.843 176.094 -0.345 0.000 1.061 160 V CA -0.612 61.652 62.300 -0.060 0.000 0.931 160 V CB 1.584 33.475 31.823 0.114 0.000 1.010 160 V HN 0.403 nan 8.190 nan 0.000 0.433 161 Y N 1.540 121.847 120.300 0.012 0.000 2.536 161 Y HA 0.641 5.191 4.550 -0.001 0.000 0.347 161 Y C -0.186 175.592 175.900 -0.203 0.000 1.000 161 Y CA -0.951 57.123 58.100 -0.043 0.000 1.051 161 Y CB 2.084 40.546 38.460 0.005 0.000 1.259 161 Y HN 0.517 nan 8.280 nan 0.000 0.468 162 D N 0.646 121.125 120.400 0.131 0.000 2.819 162 D HA 0.270 4.909 4.640 -0.001 0.000 0.232 162 D C -1.535 174.860 176.300 0.157 0.000 1.160 162 D CA -0.320 53.724 54.000 0.073 0.000 0.858 162 D CB 2.810 43.608 40.800 -0.003 0.000 1.610 162 D HN 0.540 nan 8.370 nan 0.000 0.481 163 c N 2.543 121.156 118.600 0.021 0.000 2.281 163 c HA 0.447 5.017 4.570 -0.001 0.000 0.323 163 c C 0.198 174.139 174.090 -0.248 0.000 1.270 163 c CA -0.616 55.556 56.329 -0.261 0.000 1.559 163 c CB -0.196 42.037 42.510 -0.463 0.000 2.239 163 c HN 0.525 nan 8.230 nan 0.000 0.488 164 R N 5.003 125.337 120.500 -0.278 0.000 2.202 164 R HA 0.653 4.992 4.340 -0.001 0.000 0.334 164 R C -1.379 174.736 176.300 -0.308 0.000 1.036 164 R CA -0.188 55.777 56.100 -0.224 0.000 0.878 164 R CB 0.819 31.023 30.300 -0.159 0.000 1.067 164 R HN 0.688 nan 8.270 nan 0.000 0.457 165 V N 4.656 124.408 119.914 -0.271 0.000 2.531 165 V HA 0.343 4.462 4.120 -0.001 0.000 0.301 165 V C -0.556 175.396 176.094 -0.237 0.000 1.034 165 V CA -0.780 61.334 62.300 -0.311 0.000 0.865 165 V CB 1.826 33.436 31.823 -0.355 0.000 0.995 165 V HN 0.818 nan 8.190 nan 0.000 0.424 166 E N 3.558 123.615 120.200 -0.238 0.000 2.212 166 E HA 0.632 4.982 4.350 -0.001 0.000 0.268 166 E C -1.211 175.269 176.600 -0.201 0.000 0.902 166 E CA -0.723 55.562 56.400 -0.192 0.000 0.779 166 E CB 2.670 32.261 29.700 -0.182 0.000 1.172 166 E HN 0.761 nan 8.360 nan 0.000 0.409 167 H N 2.082 120.975 119.070 -0.296 0.000 3.094 167 H HA 0.027 4.582 4.556 -0.001 0.000 0.346 167 H C -0.204 175.013 175.328 -0.184 0.000 1.238 167 H CA -0.603 55.239 56.048 -0.344 0.000 1.209 167 H CB 0.798 30.392 29.762 -0.280 0.000 1.911 167 H HN 0.695 nan 8.280 nan 0.000 0.540 168 W N 2.516 123.454 121.300 -0.604 0.000 2.359 168 W HA -0.083 4.577 4.660 -0.001 0.000 0.275 168 W C 1.752 178.181 176.519 -0.150 0.000 1.217 168 W CA 1.617 58.754 57.345 -0.346 0.000 1.196 168 W CB -0.904 28.344 29.460 -0.353 0.000 1.129 168 W HN 0.753 nan 8.180 nan 0.000 0.566 169 G N -0.364 108.560 108.800 0.207 0.000 2.985 169 G HA2 0.220 4.179 3.960 -0.001 0.000 0.209 169 G HA3 0.220 4.179 3.960 -0.001 0.000 0.209 169 G C 0.337 175.332 174.900 0.158 0.000 1.165 169 G CA -0.230 45.023 45.100 0.255 0.000 0.776 169 G HN -0.024 nan 8.290 nan 0.000 0.541 170 L N 0.194 121.489 121.223 0.119 0.000 2.325 170 L HA 0.380 4.720 4.340 -0.001 0.000 0.278 170 L C 0.206 177.099 176.870 0.038 0.000 1.023 170 L CA -0.894 53.977 54.840 0.052 0.000 0.811 170 L CB 1.985 44.052 42.059 0.013 0.000 1.249 170 L HN -0.069 nan 8.230 nan 0.000 0.431 171 D N 1.186 121.600 120.400 0.024 0.000 2.323 171 D HA -0.013 4.627 4.640 -0.001 0.000 0.209 171 D C 0.243 176.547 176.300 0.007 0.000 0.973 171 D CA 0.789 54.801 54.000 0.019 0.000 0.874 171 D CB 0.631 41.439 40.800 0.014 0.000 0.930 171 D HN 0.666 nan 8.370 nan 0.000 0.521 172 E N -0.085 120.112 120.200 -0.004 0.000 2.388 172 E HA 0.383 4.732 4.350 -0.001 0.000 0.280 172 E C -3.098 173.482 176.600 -0.033 0.000 1.019 172 E CA -1.828 54.563 56.400 -0.015 0.000 0.806 172 E CB 1.116 30.809 29.700 -0.011 0.000 1.246 172 E HN -0.325 nan 8.360 nan 0.000 0.443 173 P HA -0.043 nan 4.420 nan 0.000 0.264 173 P C -0.880 176.381 177.300 -0.064 0.000 1.179 173 P CA -0.257 62.802 63.100 -0.068 0.000 0.763 173 P CB 0.232 31.893 31.700 -0.065 0.000 0.806 174 L N 4.675 125.844 121.223 -0.090 0.000 2.272 174 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 174 L C -0.981 175.837 176.870 -0.087 0.000 1.032 174 L CA -0.385 54.405 54.840 -0.083 0.000 0.810 174 L CB 0.372 42.368 42.059 -0.105 0.000 1.205 174 L HN 0.176 nan 8.230 nan 0.000 0.422 175 L N 5.132 126.328 121.223 -0.045 0.000 2.317 175 L HA 0.573 4.913 4.340 -0.001 0.000 0.281 175 L C -0.532 176.343 176.870 0.009 0.000 1.024 175 L CA -0.298 54.529 54.840 -0.023 0.000 0.810 175 L CB 1.472 43.540 42.059 0.014 0.000 1.240 175 L HN 0.463 nan 8.230 nan 0.000 0.427 176 K N 1.721 122.131 120.400 0.016 0.000 2.502 176 K HA 0.402 4.722 4.320 -0.001 0.000 0.254 176 K C -1.203 175.486 176.600 0.149 0.000 0.947 176 K CA -0.556 55.773 56.287 0.070 0.000 0.834 176 K CB 0.915 33.429 32.500 0.023 0.000 1.112 176 K HN 0.501 nan 8.250 nan 0.000 0.427 177 H N 0.912 120.059 119.070 0.128 0.000 2.488 177 H HA 0.613 5.169 4.556 -0.001 0.000 0.347 177 H C -1.359 174.151 175.328 0.304 0.000 1.174 177 H CA -0.058 56.101 56.048 0.184 0.000 1.307 177 H CB 0.842 30.671 29.762 0.112 0.000 1.517 177 H HN 0.661 nan 8.280 nan 0.000 0.554 178 W N 4.321 125.702 121.300 0.136 0.000 3.827 178 W HA 0.242 4.902 4.660 -0.001 0.000 0.307 178 W C -1.818 174.875 176.519 0.289 0.000 1.204 178 W CA -0.367 57.120 57.345 0.236 0.000 1.250 178 W CB 0.987 30.523 29.460 0.128 0.000 1.281 178 W HN 0.721 nan 8.180 nan 0.000 0.494 179 E N 3.475 123.458 120.200 -0.360 0.000 2.423 179 E HA 0.408 4.758 4.350 -0.001 0.000 0.269 179 E C -1.124 174.823 176.600 -1.089 0.000 0.948 179 E CA -1.223 54.903 56.400 -0.458 0.000 0.802 179 E CB 1.904 31.584 29.700 -0.032 0.000 1.339 179 E HN 0.364 nan 8.360 nan 0.000 0.445 180 F N 1.767 121.322 119.950 -0.658 0.000 2.668 180 F HA 0.189 4.716 4.527 -0.001 0.000 0.365 180 F C -0.362 175.295 175.800 -0.238 0.000 1.165 180 F CA -0.165 57.591 58.000 -0.408 0.000 1.344 180 F CB -0.742 38.233 39.000 -0.040 0.000 1.658 180 F HN 0.450 nan 8.300 nan 0.000 0.620 181 D N 0.000 120.085 120.400 -0.524 0.000 6.856 181 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 181 D CA 0.000 53.764 54.000 -0.394 0.000 0.868 181 D CB 0.000 40.632 40.800 -0.280 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683