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 3pdo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIKEEHVIIQ AEFYLNPDQS GEFMFDFDGD EIFHVDMAKK ETVWRLEEFG DATA SEQUENCE RFASFEAQGA LANIAVDKAN LEIMTKRSNY TPITNVPPEV TVLTNSPVEL DATA SEQUENCE REPNVLIcFI DKFTPPVVNV TWLRNGKPVT TGVSETVFLP REDHLFRKFH DATA SEQUENCE YLPFLPSTED VYDcRVEHWG LDEPLLKHWE FDAPS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 2.534 123.115 120.570 0.018 0.000 2.821 1 I HA 0.008 4.116 4.170 -0.104 0.000 0.294 1 I C 0.318 176.442 176.117 0.010 0.000 1.210 1 I CA 0.354 61.671 61.300 0.029 0.000 1.430 1 I CB 0.240 38.259 38.000 0.032 0.000 1.356 1 I HN 0.604 nan 8.210 nan 0.000 0.563 2 K N 6.519 126.928 120.400 0.015 0.000 2.322 2 K HA 0.056 4.314 4.320 -0.104 0.000 0.283 2 K C 0.731 177.244 176.600 -0.144 0.000 1.042 2 K CA 0.059 56.304 56.287 -0.071 0.000 0.958 2 K CB 0.916 33.370 32.500 -0.078 0.000 0.984 2 K HN 0.606 nan 8.250 nan 0.000 0.473 3 E N 2.860 122.967 120.200 -0.156 0.000 2.086 3 E HA -0.071 4.217 4.350 -0.104 0.000 0.190 3 E C -0.410 176.070 176.600 -0.200 0.000 0.975 3 E CA 0.464 56.787 56.400 -0.129 0.000 0.813 3 E CB 0.256 29.910 29.700 -0.076 0.000 0.768 3 E HN 0.723 nan 8.360 nan 0.000 0.457 4 E N -0.059 119.970 120.200 -0.285 0.000 2.191 4 E HA 0.171 4.458 4.350 -0.104 0.000 0.274 4 E C -1.159 175.151 176.600 -0.483 0.000 0.948 4 E CA -0.519 55.726 56.400 -0.258 0.000 0.802 4 E CB 0.848 30.457 29.700 -0.151 0.000 1.137 4 E HN 0.194 nan 8.360 nan 0.000 0.397 5 H N 1.364 120.396 119.070 -0.064 0.000 2.821 5 H HA 0.483 4.976 4.556 -0.103 0.000 0.373 5 H C -1.049 174.199 175.328 -0.133 0.000 1.165 5 H CA -0.711 55.240 56.048 -0.161 0.000 1.154 5 H CB 2.011 31.739 29.762 -0.057 0.000 1.765 5 H HN 0.215 nan 8.280 nan 0.000 0.549 6 V N 3.639 123.488 119.914 -0.107 0.000 2.623 6 V HA 0.354 4.411 4.120 -0.104 0.000 0.304 6 V C -0.030 176.042 176.094 -0.036 0.000 1.054 6 V CA -0.600 61.664 62.300 -0.059 0.000 0.882 6 V CB 2.137 33.908 31.823 -0.087 0.000 1.002 6 V HN 0.525 nan 8.190 nan 0.000 0.424 7 I N 5.463 126.075 120.570 0.070 0.000 2.378 7 I HA 0.547 4.654 4.170 -0.104 0.000 0.291 7 I C -0.745 175.354 176.117 -0.030 0.000 0.992 7 I CA -0.391 60.984 61.300 0.126 0.000 1.154 7 I CB 1.797 39.951 38.000 0.257 0.000 1.315 7 I HN 0.437 nan 8.210 nan 0.000 0.448 8 I N 5.876 126.375 120.570 -0.119 0.000 2.418 8 I HA 0.250 4.357 4.170 -0.104 0.000 0.287 8 I C -0.247 175.533 176.117 -0.561 0.000 1.008 8 I CA -0.569 60.578 61.300 -0.256 0.000 1.104 8 I CB 1.888 39.793 38.000 -0.159 0.000 1.264 8 I HN 0.578 nan 8.210 nan 0.000 0.438 9 Q N 6.067 125.376 119.800 -0.818 0.000 2.349 9 Q HA 0.621 4.898 4.340 -0.104 0.000 0.254 9 Q C -1.061 174.564 176.000 -0.625 0.000 0.980 9 Q CA -0.525 54.591 55.803 -1.144 0.000 0.924 9 Q CB 1.272 29.284 28.738 -1.209 0.000 1.209 9 Q HN 0.785 nan 8.270 nan 0.000 0.445 10 A N 5.055 127.558 122.820 -0.529 0.000 2.318 10 A HA 0.556 4.813 4.320 -0.104 0.000 0.317 10 A C -1.059 176.375 177.584 -0.249 0.000 1.159 10 A CA -0.692 51.184 52.037 -0.268 0.000 0.799 10 A CB 0.897 19.830 19.000 -0.110 0.000 1.194 10 A HN 0.867 nan 8.150 nan 0.000 0.479 11 E N 1.109 121.245 120.200 -0.108 0.000 2.359 11 E HA 0.821 5.109 4.350 -0.104 0.000 0.266 11 E C -1.182 175.532 176.600 0.191 0.000 0.920 11 E CA -0.730 55.657 56.400 -0.022 0.000 0.788 11 E CB 2.277 31.991 29.700 0.023 0.000 1.279 11 E HN 0.781 nan 8.360 nan 0.000 0.438 12 F N -0.863 119.174 119.950 0.144 0.000 2.693 12 F HA 0.655 5.126 4.527 -0.094 0.000 0.309 12 F C -2.241 173.680 175.800 0.202 0.000 1.129 12 F CA -1.284 56.807 58.000 0.152 0.000 0.948 12 F CB 1.196 40.288 39.000 0.153 0.000 1.315 12 F HN 0.529 nan 8.300 nan 0.000 0.447 13 Y N 2.675 123.244 120.300 0.449 0.000 2.457 13 Y HA 0.739 5.224 4.550 -0.109 0.000 0.343 13 Y C -2.026 174.045 175.900 0.286 0.000 0.994 13 Y CA -1.213 57.083 58.100 0.326 0.000 1.031 13 Y CB 2.062 40.620 38.460 0.164 0.000 1.246 13 Y HN 0.956 nan 8.280 nan 0.000 0.449 14 L N 6.237 127.420 121.223 -0.066 0.000 2.356 14 L HA 0.606 4.883 4.340 -0.104 0.000 0.277 14 L C -1.605 175.229 176.870 -0.060 0.000 0.996 14 L CA -0.302 54.521 54.840 -0.029 0.000 0.822 14 L CB 1.300 43.304 42.059 -0.093 0.000 1.256 14 L HN 0.647 nan 8.230 nan 0.000 0.413 15 N N 4.738 123.485 118.700 0.078 0.000 2.430 15 N HA 0.572 5.249 4.740 -0.104 0.000 0.298 15 N C -1.991 173.538 175.510 0.032 0.000 1.130 15 N CA -1.306 51.799 53.050 0.093 0.000 0.894 15 N CB 1.747 40.330 38.487 0.160 0.000 1.209 15 N HN 0.486 nan 8.380 nan 0.000 0.503 16 P HA 0.109 nan 4.420 nan 0.000 0.249 16 P C -0.272 177.057 177.300 0.048 0.000 1.229 16 P CA 0.427 63.556 63.100 0.048 0.000 0.788 16 P CB 0.410 32.125 31.700 0.025 0.000 1.072 17 D N 1.055 121.474 120.400 0.031 0.000 2.190 17 D HA -0.193 4.384 4.640 -0.104 0.000 0.200 17 D C 0.652 176.946 176.300 -0.010 0.000 0.992 17 D CA 0.866 54.883 54.000 0.028 0.000 0.854 17 D CB -0.624 40.199 40.800 0.038 0.000 0.936 17 D HN 0.236 nan 8.370 nan 0.000 0.462 18 Q N -0.582 119.180 119.800 -0.063 0.000 2.453 18 Q HA -0.180 4.098 4.340 -0.104 0.000 0.294 18 Q C -0.875 174.930 176.000 -0.325 0.000 1.295 18 Q CA 0.545 56.265 55.803 -0.138 0.000 0.853 18 Q CB -2.117 26.709 28.738 0.146 0.000 1.193 18 Q HN 0.465 nan 8.270 nan 0.000 0.461 19 S N -1.125 114.328 115.700 -0.411 0.000 2.451 19 S HA 0.810 5.217 4.470 -0.104 0.000 0.301 19 S C 0.340 174.730 174.600 -0.349 0.000 1.116 19 S CA -0.145 57.916 58.200 -0.233 0.000 1.093 19 S CB 2.282 65.483 63.200 0.003 0.000 1.017 19 S HN 0.396 nan 8.310 nan 0.000 0.482 20 G N 0.626 109.294 108.800 -0.219 0.000 2.498 20 G HA2 0.642 4.539 3.960 -0.104 0.000 0.312 20 G HA3 0.642 4.539 3.960 -0.104 0.000 0.312 20 G C -1.525 173.151 174.900 -0.374 0.000 1.230 20 G CA -0.794 44.188 45.100 -0.196 0.000 0.968 20 G HN 0.819 nan 8.290 nan 0.000 0.481 21 E N -0.305 119.478 120.200 -0.695 0.000 2.331 21 E HA 0.585 4.872 4.350 -0.104 0.000 0.275 21 E C -2.203 174.295 176.600 -0.171 0.000 0.895 21 E CA -0.789 55.309 56.400 -0.503 0.000 0.753 21 E CB 2.500 31.655 29.700 -0.908 0.000 1.216 21 E HN 0.290 nan 8.360 nan 0.000 0.434 22 F N 5.161 125.053 119.950 -0.096 0.000 2.557 22 F HA 0.592 5.084 4.527 -0.059 0.000 0.316 22 F C -1.446 174.344 175.800 -0.016 0.000 1.141 22 F CA -0.509 57.480 58.000 -0.018 0.000 0.922 22 F CB 1.422 40.466 39.000 0.073 0.000 1.194 22 F HN 0.571 nan 8.300 nan 0.000 0.443 23 M N 4.502 123.905 119.600 -0.328 0.000 2.644 23 M HA 0.645 5.063 4.480 -0.104 0.000 0.273 23 M C -2.444 173.585 176.300 -0.452 0.000 1.253 23 M CA -0.594 54.539 55.300 -0.278 0.000 0.852 23 M CB 1.822 34.388 32.600 -0.057 0.000 1.708 23 M HN 0.280 nan 8.290 nan 0.000 0.471 24 F N 1.024 120.475 119.950 -0.831 0.000 2.469 24 F HA 0.642 5.108 4.527 -0.100 0.000 0.332 24 F C -0.425 175.237 175.800 -0.230 0.000 1.103 24 F CA -0.418 57.253 58.000 -0.550 0.000 0.979 24 F CB 1.487 40.111 39.000 -0.627 0.000 1.137 24 F HN 0.719 nan 8.300 nan 0.000 0.463 25 D N 3.351 123.765 120.400 0.024 0.000 2.278 25 D HA 0.209 4.787 4.640 -0.104 0.000 0.245 25 D C -1.660 174.758 176.300 0.197 0.000 1.052 25 D CA -0.267 53.795 54.000 0.104 0.000 0.834 25 D CB 1.467 42.288 40.800 0.036 0.000 1.194 25 D HN 0.348 nan 8.370 nan 0.000 0.481 26 F N 3.639 123.644 119.950 0.093 0.000 2.403 26 F HA 0.219 4.683 4.527 -0.104 0.000 0.355 26 F C -0.123 175.734 175.800 0.094 0.000 1.119 26 F CA -0.696 57.357 58.000 0.089 0.000 1.007 26 F CB 0.630 39.678 39.000 0.080 0.000 1.194 26 F HN 0.252 nan 8.300 nan 0.000 0.443 27 D N 4.641 124.799 120.400 -0.403 0.000 2.701 27 D HA -0.189 4.388 4.640 -0.104 0.000 0.235 27 D C 1.243 177.515 176.300 -0.046 0.000 1.155 27 D CA 1.814 55.639 54.000 -0.292 0.000 0.649 27 D CB -1.163 39.385 40.800 -0.419 0.000 1.050 27 D HN 1.228 nan 8.370 nan 0.000 0.425 28 G N -1.008 107.806 108.800 0.024 0.000 2.195 28 G HA2 -0.269 3.629 3.960 -0.104 0.000 0.246 28 G HA3 -0.269 3.629 3.960 -0.104 0.000 0.246 28 G C -0.160 174.833 174.900 0.156 0.000 0.984 28 G CA 0.257 45.412 45.100 0.091 0.000 0.633 28 G HN 0.464 nan 8.290 nan 0.000 0.525 29 D N 0.728 121.237 120.400 0.182 0.000 2.185 29 D HA 0.407 4.984 4.640 -0.104 0.000 0.247 29 D C 0.127 176.575 176.300 0.248 0.000 1.027 29 D CA -0.363 53.764 54.000 0.212 0.000 0.861 29 D CB 1.570 42.513 40.800 0.238 0.000 1.202 29 D HN 0.450 nan 8.370 nan 0.000 0.453 30 E N 2.446 122.784 120.200 0.231 0.000 2.290 30 E HA 0.068 4.355 4.350 -0.104 0.000 0.277 30 E C 0.725 177.523 176.600 0.331 0.000 1.035 30 E CA -0.291 56.249 56.400 0.232 0.000 0.873 30 E CB 0.665 30.492 29.700 0.211 0.000 1.029 30 E HN 0.419 nan 8.360 nan 0.000 0.419 31 I N 4.717 125.473 120.570 0.311 0.000 2.235 31 I HA 0.004 4.112 4.170 -0.104 0.000 0.241 31 I C 0.641 177.092 176.117 0.555 0.000 1.085 31 I CA 0.679 62.263 61.300 0.473 0.000 1.378 31 I CB -0.132 38.089 38.000 0.369 0.000 1.076 31 I HN 0.473 nan 8.210 nan 0.000 0.415 32 F N -0.004 120.026 119.950 0.133 0.000 2.713 32 F HA 0.539 5.009 4.527 -0.094 0.000 0.311 32 F C -0.751 175.046 175.800 -0.005 0.000 1.141 32 F CA -1.188 56.739 58.000 -0.122 0.000 0.939 32 F CB 0.943 39.450 39.000 -0.822 0.000 1.325 32 F HN -0.028 nan 8.300 nan 0.000 0.453 33 H N -0.553 118.562 119.070 0.076 0.000 2.949 33 H HA 0.798 5.296 4.556 -0.096 0.000 0.356 33 H C -1.933 173.533 175.328 0.229 0.000 1.212 33 H CA -1.266 54.834 56.048 0.086 0.000 1.136 33 H CB 1.466 31.269 29.762 0.069 0.000 1.869 33 H HN 0.679 nan 8.280 nan 0.000 0.556 34 V N 1.898 121.990 119.914 0.296 0.000 2.370 34 V HA 0.036 4.094 4.120 -0.104 0.000 0.279 34 V C 0.383 176.614 176.094 0.229 0.000 1.029 34 V CA -0.564 61.840 62.300 0.173 0.000 0.870 34 V CB 1.111 33.037 31.823 0.171 0.000 0.984 34 V HN 0.756 nan 8.190 nan 0.000 0.451 35 D N 5.262 125.741 120.400 0.130 0.000 2.358 35 D HA 0.071 4.649 4.640 -0.104 0.000 0.258 35 D C 0.881 177.254 176.300 0.122 0.000 1.223 35 D CA -0.321 53.789 54.000 0.182 0.000 0.886 35 D CB 1.274 42.149 40.800 0.125 0.000 1.120 35 D HN 0.306 nan 8.370 nan 0.000 0.482 36 M N 3.432 123.106 119.600 0.124 0.000 2.156 36 M HA -0.082 4.336 4.480 -0.104 0.000 0.264 36 M C 2.073 178.419 176.300 0.077 0.000 1.067 36 M CA 0.874 56.231 55.300 0.095 0.000 1.131 36 M CB -1.421 31.235 32.600 0.093 0.000 1.368 36 M HN 0.533 nan 8.290 nan 0.000 0.416 37 A N 0.437 123.303 122.820 0.077 0.000 1.873 37 A HA -0.142 4.116 4.320 -0.104 0.000 0.215 37 A C 2.222 179.838 177.584 0.053 0.000 1.186 37 A CA 1.484 53.559 52.037 0.063 0.000 0.616 37 A CB -0.472 18.566 19.000 0.063 0.000 0.823 37 A HN 0.473 nan 8.150 nan 0.000 0.442 38 K N -0.670 119.764 120.400 0.056 0.000 2.418 38 K HA 0.041 4.299 4.320 -0.104 0.000 0.195 38 K C -0.440 176.179 176.600 0.033 0.000 1.035 38 K CA 0.429 56.741 56.287 0.042 0.000 1.003 38 K CB 0.059 32.585 32.500 0.043 0.000 0.793 38 K HN 0.460 nan 8.250 nan 0.000 0.494 39 K N 1.896 122.319 120.400 0.038 0.000 3.244 39 K HA -0.211 4.046 4.320 -0.104 0.000 0.270 39 K C -0.574 176.032 176.600 0.010 0.000 1.016 39 K CA 0.917 57.218 56.287 0.023 0.000 0.754 39 K CB -1.634 30.874 32.500 0.013 0.000 1.326 39 K HN 0.537 nan 8.250 nan 0.000 0.465 40 E N -0.810 119.398 120.200 0.013 0.000 2.340 40 E HA 0.349 4.636 4.350 -0.104 0.000 0.273 40 E C -0.969 175.609 176.600 -0.038 0.000 0.891 40 E CA -1.037 55.358 56.400 -0.008 0.000 0.757 40 E CB 1.662 31.361 29.700 -0.002 0.000 1.231 40 E HN 0.016 nan 8.360 nan 0.000 0.439 41 T N 1.970 116.488 114.554 -0.062 0.000 2.769 41 T HA 0.222 4.510 4.350 -0.104 0.000 0.293 41 T C -0.289 174.259 174.700 -0.252 0.000 0.931 41 T CA -0.285 61.703 62.100 -0.185 0.000 1.139 41 T CB 0.384 69.089 68.868 -0.271 0.000 0.881 41 T HN 0.303 nan 8.240 nan 0.000 0.532 42 V N 4.898 124.594 119.914 -0.363 0.000 2.313 42 V HA 0.306 4.363 4.120 -0.104 0.000 0.278 42 V C -0.422 175.545 176.094 -0.211 0.000 1.017 42 V CA -1.233 60.894 62.300 -0.289 0.000 0.823 42 V CB 0.429 31.976 31.823 -0.460 0.000 1.010 42 V HN 0.847 nan 8.190 nan 0.000 0.443 43 W N 3.732 125.061 121.300 0.048 0.000 2.272 43 W HA 0.483 5.076 4.660 -0.111 0.000 0.318 43 W C 1.469 178.029 176.519 0.068 0.000 1.255 43 W CA -0.490 56.948 57.345 0.155 0.000 1.200 43 W CB 0.687 30.224 29.460 0.129 0.000 1.170 43 W HN 0.462 nan 8.180 nan 0.000 0.549 44 R N 1.834 122.535 120.500 0.335 0.000 2.096 44 R HA 0.034 4.311 4.340 -0.104 0.000 0.235 44 R C -0.008 176.218 176.300 -0.124 0.000 1.127 44 R CA 1.445 57.626 56.100 0.135 0.000 0.968 44 R CB -0.456 29.978 30.300 0.224 0.000 0.861 44 R HN 0.517 nan 8.270 nan 0.000 0.440 45 L N 0.177 121.092 121.223 -0.514 0.000 2.313 45 L HA 0.374 4.652 4.340 -0.104 0.000 0.283 45 L C 1.581 178.208 176.870 -0.406 0.000 1.013 45 L CA -0.062 54.426 54.840 -0.588 0.000 0.816 45 L CB 1.700 43.182 42.059 -0.963 0.000 1.236 45 L HN 0.277 nan 8.230 nan 0.000 0.419 46 E N 2.648 122.731 120.200 -0.195 0.000 2.136 46 E HA -0.272 4.015 4.350 -0.104 0.000 0.202 46 E C 1.569 178.062 176.600 -0.177 0.000 1.019 46 E CA 2.095 58.427 56.400 -0.114 0.000 0.819 46 E CB -0.661 28.980 29.700 -0.098 0.000 0.739 46 E HN 0.866 nan 8.360 nan 0.000 0.458 47 E N -0.864 119.211 120.200 -0.208 0.000 2.268 47 E HA -0.124 4.163 4.350 -0.104 0.000 0.195 47 E C 1.831 178.322 176.600 -0.182 0.000 0.995 47 E CA 0.991 57.267 56.400 -0.207 0.000 0.836 47 E CB -0.380 29.273 29.700 -0.079 0.000 0.763 47 E HN 0.503 nan 8.360 nan 0.000 0.491 48 F N 2.318 122.153 119.950 -0.192 0.000 2.161 48 F HA -0.009 4.452 4.527 -0.110 0.000 0.300 48 F C 2.610 177.885 175.800 -0.876 0.000 1.089 48 F CA 1.234 59.073 58.000 -0.269 0.000 1.282 48 F CB -1.332 37.650 39.000 -0.030 0.000 1.010 48 F HN 0.187 nan 8.300 nan 0.000 0.485 49 G N -0.599 107.641 108.800 -0.933 0.000 2.625 49 G HA2 -0.174 3.724 3.960 -0.104 0.000 0.214 49 G HA3 -0.174 3.724 3.960 -0.104 0.000 0.214 49 G C 1.791 176.284 174.900 -0.679 0.000 1.132 49 G CA -0.012 44.350 45.100 -1.230 0.000 0.782 49 G HN 0.264 nan 8.290 nan 0.000 0.538 50 R N -0.968 119.110 120.500 -0.702 0.000 2.276 50 R HA 0.161 4.438 4.340 -0.104 0.000 0.203 50 R C 1.266 177.146 176.300 -0.700 0.000 1.017 50 R CA 0.501 56.164 56.100 -0.729 0.000 1.010 50 R CB -0.061 29.685 30.300 -0.922 0.000 0.900 50 R HN 0.538 nan 8.270 nan 0.000 0.469 51 F N -0.900 118.878 119.950 -0.287 0.000 2.619 51 F HA 0.355 4.820 4.527 -0.104 0.000 0.281 51 F C 0.918 176.561 175.800 -0.262 0.000 1.065 51 F CA -0.609 57.250 58.000 -0.235 0.000 1.304 51 F CB 0.479 39.352 39.000 -0.211 0.000 1.059 51 F HN -0.135 nan 8.300 nan 0.000 0.648 52 A N 0.110 122.767 122.820 -0.271 0.000 2.430 52 A HA 0.751 5.008 4.320 -0.104 0.000 0.300 52 A C -0.548 176.900 177.584 -0.227 0.000 1.124 52 A CA -0.362 51.542 52.037 -0.221 0.000 0.766 52 A CB 1.128 20.039 19.000 -0.149 0.000 1.328 52 A HN 0.084 nan 8.150 nan 0.000 0.424 53 S N -0.521 115.232 115.700 0.089 0.000 2.634 53 S HA 0.868 5.276 4.470 -0.104 0.000 0.296 53 S C -1.089 173.684 174.600 0.290 0.000 1.104 53 S CA -0.549 57.800 58.200 0.249 0.000 0.920 53 S CB 1.579 64.820 63.200 0.070 0.000 1.111 53 S HN 1.513 nan 8.310 nan 0.000 0.493 54 F N 1.008 120.943 119.950 -0.025 0.000 2.588 54 F HA 0.524 5.021 4.527 -0.049 0.000 0.318 54 F C -0.835 174.846 175.800 -0.198 0.000 1.155 54 F CA -0.543 57.297 58.000 -0.267 0.000 0.967 54 F CB 1.797 40.299 39.000 -0.831 0.000 1.236 54 F HN 0.768 nan 8.300 nan 0.000 0.455 55 E N 4.723 124.378 120.200 -0.908 0.000 2.104 55 E HA 0.413 4.701 4.350 -0.104 0.000 0.278 55 E C 0.554 176.741 176.600 -0.688 0.000 1.127 55 E CA 0.566 56.592 56.400 -0.624 0.000 0.897 55 E CB 1.154 30.572 29.700 -0.470 0.000 1.043 55 E HN 0.685 nan 8.360 nan 0.000 0.410 56 A N 5.233 127.880 122.820 -0.287 0.000 2.070 56 A HA -0.182 4.076 4.320 -0.104 0.000 0.220 56 A C 1.727 179.225 177.584 -0.143 0.000 1.159 56 A CA 1.030 53.000 52.037 -0.113 0.000 0.656 56 A CB -0.290 18.691 19.000 -0.031 0.000 0.800 56 A HN 0.653 nan 8.150 nan 0.000 0.453 57 Q N -0.543 119.156 119.800 -0.168 0.000 2.167 57 Q HA -0.119 4.159 4.340 -0.104 0.000 0.202 57 Q C 2.206 178.129 176.000 -0.128 0.000 0.970 57 Q CA 1.393 57.126 55.803 -0.116 0.000 0.855 57 Q CB -0.773 27.907 28.738 -0.097 0.000 0.911 57 Q HN 0.670 nan 8.270 nan 0.000 0.438 58 G N 0.900 109.579 108.800 -0.201 0.000 2.442 58 G HA2 -0.218 3.679 3.960 -0.104 0.000 0.219 58 G HA3 -0.218 3.679 3.960 -0.104 0.000 0.219 58 G C 1.556 176.381 174.900 -0.124 0.000 1.141 58 G CA 1.167 46.176 45.100 -0.151 0.000 0.763 58 G HN 0.452 nan 8.290 nan 0.000 0.554 59 A N 0.510 123.183 122.820 -0.245 0.000 1.933 59 A HA 0.115 4.372 4.320 -0.104 0.000 0.218 59 A C 2.421 179.932 177.584 -0.123 0.000 1.175 59 A CA 1.224 52.974 52.037 -0.478 0.000 0.628 59 A CB -0.336 18.143 19.000 -0.869 0.000 0.814 59 A HN 0.367 nan 8.150 nan 0.000 0.444 60 L N -0.833 120.351 121.223 -0.065 0.000 2.093 60 L HA -0.172 4.106 4.340 -0.104 0.000 0.208 60 L C 3.079 179.960 176.870 0.018 0.000 1.085 60 L CA 0.975 55.818 54.840 0.005 0.000 0.755 60 L CB -0.597 41.462 42.059 -0.000 0.000 0.904 60 L HN 0.421 nan 8.230 nan 0.000 0.435 61 A N 0.442 123.261 122.820 -0.001 0.000 1.877 61 A HA -0.233 4.025 4.320 -0.104 0.000 0.216 61 A C 2.062 179.671 177.584 0.042 0.000 1.186 61 A CA 2.099 54.144 52.037 0.013 0.000 0.620 61 A CB -0.631 18.371 19.000 0.004 0.000 0.822 61 A HN 0.409 nan 8.150 nan 0.000 0.443 62 N N 0.169 118.917 118.700 0.080 0.000 2.069 62 N HA -0.138 4.539 4.740 -0.104 0.000 0.191 62 N C 1.421 177.008 175.510 0.129 0.000 1.031 62 N CA 1.521 54.656 53.050 0.142 0.000 0.852 62 N CB -0.425 38.234 38.487 0.286 0.000 1.018 62 N HN 0.355 nan 8.380 nan 0.000 0.423 63 I N 1.050 121.705 120.570 0.142 0.000 2.335 63 I HA -0.150 3.958 4.170 -0.104 0.000 0.251 63 I C 2.137 178.251 176.117 -0.005 0.000 1.129 63 I CA 0.461 61.845 61.300 0.140 0.000 1.402 63 I CB -1.566 36.553 38.000 0.199 0.000 1.069 63 I HN 0.053 nan 8.210 nan 0.000 0.424 64 A N 0.256 123.067 122.820 -0.014 0.000 1.898 64 A HA -0.131 4.127 4.320 -0.104 0.000 0.216 64 A C 2.538 180.069 177.584 -0.089 0.000 1.181 64 A CA 1.755 53.745 52.037 -0.079 0.000 0.620 64 A CB -0.922 18.059 19.000 -0.032 0.000 0.819 64 A HN 0.233 nan 8.150 nan 0.000 0.442 65 V N 0.820 120.715 119.914 -0.031 0.000 2.295 65 V HA -0.251 3.806 4.120 -0.104 0.000 0.246 65 V C 2.158 178.233 176.094 -0.033 0.000 1.049 65 V CA 2.273 64.561 62.300 -0.020 0.000 1.024 65 V CB -0.876 30.957 31.823 0.017 0.000 0.648 65 V HN 0.500 nan 8.190 nan 0.000 0.447 66 D N -0.056 120.337 120.400 -0.011 0.000 2.123 66 D HA -0.199 4.379 4.640 -0.104 0.000 0.196 66 D C 2.120 178.367 176.300 -0.089 0.000 0.992 66 D CA 1.469 55.474 54.000 0.008 0.000 0.833 66 D CB -0.230 40.633 40.800 0.104 0.000 0.954 66 D HN 0.437 nan 8.370 nan 0.000 0.455 67 K N 0.700 120.906 120.400 -0.324 0.000 2.009 67 K HA -0.146 4.112 4.320 -0.104 0.000 0.210 67 K C 2.064 178.525 176.600 -0.232 0.000 1.049 67 K CA 1.457 57.395 56.287 -0.583 0.000 0.929 67 K CB -0.086 31.877 32.500 -0.895 0.000 0.714 67 K HN 0.033 nan 8.250 nan 0.000 0.440 68 A N 1.609 124.336 122.820 -0.155 0.000 1.902 68 A HA -0.203 4.055 4.320 -0.104 0.000 0.217 68 A C 1.792 179.347 177.584 -0.049 0.000 1.181 68 A CA 1.880 53.869 52.037 -0.080 0.000 0.623 68 A CB -0.687 18.278 19.000 -0.058 0.000 0.818 68 A HN 0.417 nan 8.150 nan 0.000 0.443 69 N N -0.077 118.600 118.700 -0.038 0.000 2.120 69 N HA -0.142 4.536 4.740 -0.104 0.000 0.188 69 N C 1.583 177.085 175.510 -0.013 0.000 1.024 69 N CA 1.445 54.483 53.050 -0.020 0.000 0.852 69 N CB -0.701 37.782 38.487 -0.006 0.000 1.003 69 N HN 0.415 nan 8.380 nan 0.000 0.424 70 L N 1.804 123.029 121.223 0.004 0.000 2.043 70 L HA -0.180 4.097 4.340 -0.104 0.000 0.212 70 L C 1.905 178.778 176.870 0.005 0.000 1.075 70 L CA 1.792 56.652 54.840 0.033 0.000 0.752 70 L CB -0.735 41.390 42.059 0.110 0.000 0.891 70 L HN 0.135 nan 8.230 nan 0.000 0.432 71 E N -0.564 119.634 120.200 -0.005 0.000 2.047 71 E HA -0.185 4.102 4.350 -0.104 0.000 0.191 71 E C 2.221 178.792 176.600 -0.048 0.000 0.987 71 E CA 1.682 58.077 56.400 -0.009 0.000 0.799 71 E CB -0.182 29.521 29.700 0.004 0.000 0.752 71 E HN 0.583 nan 8.360 nan 0.000 0.449 72 I N 0.510 121.054 120.570 -0.044 0.000 2.091 72 I HA -0.332 3.775 4.170 -0.104 0.000 0.239 72 I C 2.324 178.392 176.117 -0.083 0.000 1.061 72 I CA 0.920 62.186 61.300 -0.056 0.000 1.317 72 I CB -0.326 37.651 38.000 -0.038 0.000 1.031 72 I HN 0.230 nan 8.210 nan 0.000 0.401 73 M N 0.056 119.616 119.600 -0.067 0.000 2.149 73 M HA -0.175 4.243 4.480 -0.104 0.000 0.261 73 M C 2.407 178.631 176.300 -0.127 0.000 1.064 73 M CA 1.902 57.156 55.300 -0.077 0.000 1.102 73 M CB -1.694 30.878 32.600 -0.047 0.000 1.369 73 M HN 0.277 nan 8.290 nan 0.000 0.408 74 T N 0.840 115.304 114.554 -0.149 0.000 2.746 74 T HA -0.124 4.164 4.350 -0.104 0.000 0.267 74 T C 1.925 176.290 174.700 -0.559 0.000 1.039 74 T CA 1.208 63.158 62.100 -0.250 0.000 1.142 74 T CB -0.009 68.764 68.868 -0.158 0.000 0.866 74 T HN 0.411 nan 8.240 nan 0.000 0.444 75 K N 0.941 121.023 120.400 -0.530 0.000 2.001 75 K HA -0.023 4.234 4.320 -0.104 0.000 0.208 75 K C 2.510 178.925 176.600 -0.309 0.000 1.048 75 K CA 0.876 56.819 56.287 -0.572 0.000 0.932 75 K CB -0.267 32.079 32.500 -0.257 0.000 0.715 75 K HN 0.159 nan 8.250 nan 0.000 0.437 76 R N 1.484 121.872 120.500 -0.186 0.000 2.133 76 R HA -0.148 4.130 4.340 -0.104 0.000 0.247 76 R C 2.081 178.317 176.300 -0.106 0.000 1.151 76 R CA 2.068 58.101 56.100 -0.112 0.000 0.971 76 R CB -0.192 30.060 30.300 -0.080 0.000 0.866 76 R HN 0.264 nan 8.270 nan 0.000 0.447 77 S N 0.060 115.677 115.700 -0.137 0.000 2.631 77 S HA 0.035 4.443 4.470 -0.104 0.000 0.217 77 S C 0.004 174.554 174.600 -0.084 0.000 0.958 77 S CA -0.018 58.127 58.200 -0.093 0.000 0.920 77 S CB -0.028 63.123 63.200 -0.081 0.000 0.776 77 S HN 0.418 nan 8.310 nan 0.000 0.517 78 N N 1.337 119.963 118.700 -0.125 0.000 2.714 78 N HA -0.221 4.457 4.740 -0.104 0.000 0.253 78 N C -0.860 174.693 175.510 0.072 0.000 1.024 78 N CA 1.116 54.152 53.050 -0.024 0.000 0.726 78 N CB -2.542 35.971 38.487 0.044 0.000 0.908 78 N HN 0.678 nan 8.380 nan 0.000 0.542 79 Y N -3.609 116.684 120.300 -0.010 0.000 3.305 79 Y HA -0.300 4.187 4.550 -0.104 0.000 0.212 79 Y C 0.625 176.513 175.900 -0.020 0.000 1.248 79 Y CA 1.023 59.114 58.100 -0.015 0.000 1.359 79 Y CB -2.496 35.955 38.460 -0.016 0.000 1.407 79 Y HN 0.150 nan 8.280 nan 0.000 0.572 80 T N 3.074 117.650 114.554 0.038 0.000 2.779 80 T HA 0.327 4.614 4.350 -0.104 0.000 0.296 80 T C -1.289 173.418 174.700 0.012 0.000 0.938 80 T CA -0.899 61.213 62.100 0.021 0.000 1.119 80 T CB 0.863 69.729 68.868 -0.003 0.000 0.891 80 T HN 0.159 nan 8.240 nan 0.000 0.526 81 P HA 0.435 nan 4.420 nan 0.000 0.282 81 P C -0.002 177.288 177.300 -0.018 0.000 1.259 81 P CA -0.925 62.167 63.100 -0.013 0.000 0.826 81 P CB 0.948 32.628 31.700 -0.034 0.000 1.064 82 I N 0.802 121.358 120.570 -0.022 0.000 2.815 82 I HA -0.015 4.093 4.170 -0.104 0.000 0.291 82 I C 0.043 176.157 176.117 -0.006 0.000 1.209 82 I CA 0.517 61.812 61.300 -0.008 0.000 1.431 82 I CB 0.502 38.502 38.000 0.001 0.000 1.351 82 I HN 0.330 nan 8.210 nan 0.000 0.585 83 T N 6.968 121.529 114.554 0.013 0.000 2.832 83 T HA 0.168 4.456 4.350 -0.104 0.000 0.296 83 T C -0.002 174.736 174.700 0.065 0.000 0.968 83 T CA -0.566 61.549 62.100 0.025 0.000 1.107 83 T CB 0.126 69.007 68.868 0.022 0.000 0.916 83 T HN 0.493 nan 8.240 nan 0.000 0.517 84 N N 2.397 121.150 118.700 0.089 0.000 2.483 84 N HA 0.164 4.842 4.740 -0.104 0.000 0.264 84 N C -0.724 174.895 175.510 0.181 0.000 1.197 84 N CA -0.001 53.161 53.050 0.188 0.000 0.927 84 N CB 0.855 39.467 38.487 0.208 0.000 1.065 84 N HN 0.273 nan 8.380 nan 0.000 0.461 85 V N 5.060 125.109 119.914 0.225 0.000 2.376 85 V HA 0.315 4.373 4.120 -0.104 0.000 0.287 85 V C -2.034 174.096 176.094 0.060 0.000 1.015 85 V CA -1.603 60.768 62.300 0.119 0.000 0.834 85 V CB 1.924 33.788 31.823 0.068 0.000 1.001 85 V HN 0.554 nan 8.190 nan 0.000 0.428 86 P HA 0.302 nan 4.420 nan 0.000 0.275 86 P C -2.692 174.517 177.300 -0.152 0.000 1.228 86 P CA -1.643 61.394 63.100 -0.106 0.000 0.786 86 P CB 0.706 32.403 31.700 -0.006 0.000 0.927 87 P HA 0.198 nan 4.420 nan 0.000 0.274 87 P C -0.386 176.815 177.300 -0.165 0.000 1.237 87 P CA 0.008 62.986 63.100 -0.203 0.000 0.793 87 P CB 1.001 32.410 31.700 -0.485 0.000 0.977 88 E N 0.039 120.152 120.200 -0.145 0.000 2.214 88 E HA 0.483 4.770 4.350 -0.104 0.000 0.274 88 E C -0.727 175.749 176.600 -0.206 0.000 0.977 88 E CA -1.053 55.263 56.400 -0.140 0.000 0.827 88 E CB 1.632 31.271 29.700 -0.101 0.000 1.130 88 E HN 0.148 nan 8.360 nan 0.000 0.394 89 V N 1.847 121.661 119.914 -0.166 0.000 2.735 89 V HA 0.441 4.499 4.120 -0.104 0.000 0.310 89 V C -0.400 175.648 176.094 -0.078 0.000 1.061 89 V CA -0.648 61.540 62.300 -0.186 0.000 0.913 89 V CB 2.263 33.964 31.823 -0.203 0.000 1.005 89 V HN 0.716 nan 8.190 nan 0.000 0.428 90 T N 3.028 117.568 114.554 -0.023 0.000 2.886 90 T HA 0.639 4.927 4.350 -0.104 0.000 0.292 90 T C -0.818 173.946 174.700 0.107 0.000 1.012 90 T CA -0.457 61.695 62.100 0.087 0.000 0.982 90 T CB 1.908 70.892 68.868 0.193 0.000 1.018 90 T HN 0.358 nan 8.240 nan 0.000 0.451 91 V N 5.015 125.009 119.914 0.133 0.000 2.495 91 V HA 0.779 4.837 4.120 -0.104 0.000 0.298 91 V C -0.245 175.958 176.094 0.181 0.000 1.031 91 V CA -0.718 61.678 62.300 0.159 0.000 0.871 91 V CB 1.164 33.095 31.823 0.180 0.000 0.988 91 V HN 0.817 nan 8.190 nan 0.000 0.432 92 L N 2.194 123.488 121.223 0.118 0.000 2.510 92 L HA 0.958 5.236 4.340 -0.104 0.000 0.252 92 L C -0.210 176.635 176.870 -0.041 0.000 1.091 92 L CA -0.796 54.104 54.840 0.100 0.000 0.888 92 L CB 2.276 44.425 42.059 0.149 0.000 1.507 92 L HN 0.591 nan 8.230 nan 0.000 0.407 93 T N -2.502 112.047 114.554 -0.007 0.000 2.943 93 T HA 0.299 4.587 4.350 -0.104 0.000 0.284 93 T C 0.593 175.331 174.700 0.062 0.000 1.015 93 T CA -0.176 61.911 62.100 -0.022 0.000 1.042 93 T CB 1.344 70.229 68.868 0.029 0.000 1.055 93 T HN 0.852 nan 8.240 nan 0.000 0.500 94 N N 0.459 119.195 118.700 0.060 0.000 2.416 94 N HA -0.000 4.677 4.740 -0.104 0.000 0.177 94 N C 0.401 175.937 175.510 0.042 0.000 1.036 94 N CA 0.316 53.402 53.050 0.059 0.000 0.901 94 N CB -0.222 38.292 38.487 0.045 0.000 0.976 94 N HN 0.751 nan 8.380 nan 0.000 0.444 95 S N -1.014 114.709 115.700 0.038 0.000 2.667 95 S HA 0.681 5.089 4.470 -0.104 0.000 0.292 95 S C -3.163 171.480 174.600 0.072 0.000 1.126 95 S CA -1.518 56.706 58.200 0.040 0.000 0.881 95 S CB 1.716 64.923 63.200 0.012 0.000 1.132 95 S HN -0.102 nan 8.310 nan 0.000 0.492 96 P HA 0.187 nan 4.420 nan 0.000 0.265 96 P C -0.801 176.574 177.300 0.125 0.000 1.193 96 P CA -0.322 62.838 63.100 0.100 0.000 0.765 96 P CB 0.181 31.925 31.700 0.073 0.000 0.823 97 V N 4.010 124.045 119.914 0.202 0.000 2.427 97 V HA 0.122 4.179 4.120 -0.104 0.000 0.268 97 V C 0.717 176.984 176.094 0.287 0.000 1.046 97 V CA 0.238 62.713 62.300 0.292 0.000 0.970 97 V CB -0.258 31.885 31.823 0.533 0.000 1.001 97 V HN 0.508 nan 8.190 nan 0.000 0.476 98 E N 3.672 123.991 120.200 0.198 0.000 2.183 98 E HA 0.486 4.774 4.350 -0.104 0.000 0.271 98 E C -0.682 175.981 176.600 0.105 0.000 0.919 98 E CA -0.860 55.647 56.400 0.178 0.000 0.781 98 E CB 2.240 31.986 29.700 0.077 0.000 1.140 98 E HN 0.556 nan 8.360 nan 0.000 0.402 99 L N 3.583 124.838 121.223 0.054 0.000 2.540 99 L HA -0.003 4.275 4.340 -0.104 0.000 0.276 99 L C 0.762 177.577 176.870 -0.093 0.000 1.212 99 L CA 0.720 55.469 54.840 -0.151 0.000 0.893 99 L CB -0.029 41.881 42.059 -0.249 0.000 1.138 99 L HN 0.717 nan 8.230 nan 0.000 0.491 100 R N 0.805 121.237 120.500 -0.113 0.000 3.953 100 R HA -0.155 4.122 4.340 -0.104 0.000 0.340 100 R C -0.665 175.581 176.300 -0.091 0.000 1.195 100 R CA 0.674 56.719 56.100 -0.093 0.000 0.929 100 R CB -1.208 29.048 30.300 -0.072 0.000 1.402 100 R HN 0.588 nan 8.270 nan 0.000 0.540 101 E N 1.230 121.367 120.200 -0.105 0.000 2.158 101 E HA 0.270 4.558 4.350 -0.104 0.000 0.271 101 E C -2.289 174.200 176.600 -0.184 0.000 0.911 101 E CA -2.230 54.105 56.400 -0.108 0.000 0.767 101 E CB 1.582 31.242 29.700 -0.067 0.000 1.120 101 E HN -0.038 nan 8.360 nan 0.000 0.405 102 P HA 0.020 nan 4.420 nan 0.000 0.265 102 P C -0.270 176.862 177.300 -0.281 0.000 1.193 102 P CA 0.179 63.134 63.100 -0.240 0.000 0.765 102 P CB 0.873 32.481 31.700 -0.153 0.000 0.823 103 N N 1.348 119.784 118.700 -0.440 0.000 3.157 103 N HA 0.482 5.159 4.740 -0.104 0.000 0.291 103 N C -1.840 173.540 175.510 -0.217 0.000 1.515 103 N CA -0.656 52.170 53.050 -0.373 0.000 0.807 103 N CB 2.069 40.236 38.487 -0.535 0.000 1.672 103 N HN 0.007 nan 8.380 nan 0.000 0.592 104 V N 1.666 121.569 119.914 -0.018 0.000 2.623 104 V HA 0.468 4.526 4.120 -0.104 0.000 0.304 104 V C -0.084 176.043 176.094 0.054 0.000 1.054 104 V CA -0.706 61.630 62.300 0.061 0.000 0.882 104 V CB 1.756 33.578 31.823 -0.001 0.000 1.002 104 V HN 0.482 nan 8.190 nan 0.000 0.424 105 L N 5.224 126.314 121.223 -0.221 0.000 2.371 105 L HA 0.525 4.803 4.340 -0.104 0.000 0.272 105 L C -0.527 176.283 176.870 -0.101 0.000 1.124 105 L CA -0.073 54.462 54.840 -0.508 0.000 0.816 105 L CB 1.112 42.430 42.059 -1.235 0.000 1.129 105 L HN 0.502 nan 8.230 nan 0.000 0.448 106 I N 2.720 123.368 120.570 0.130 0.000 2.418 106 I HA 0.206 4.314 4.170 -0.104 0.000 0.287 106 I C -0.614 175.718 176.117 0.359 0.000 1.008 106 I CA -0.350 61.137 61.300 0.312 0.000 1.104 106 I CB 1.856 40.041 38.000 0.309 0.000 1.264 106 I HN 0.517 nan 8.210 nan 0.000 0.438 107 c N 7.657 126.473 118.600 0.362 0.000 2.239 107 c HA 0.468 4.975 4.570 -0.104 0.000 0.325 107 c C -0.363 173.747 174.090 0.033 0.000 1.231 107 c CA -0.514 55.843 56.329 0.046 0.000 1.652 107 c CB -0.448 41.796 42.510 -0.444 0.000 2.284 107 c HN 0.603 nan 8.230 nan 0.000 0.499 108 F N 7.839 127.695 119.950 -0.157 0.000 2.361 108 F HA 0.704 5.167 4.527 -0.106 0.000 0.364 108 F C -0.495 175.148 175.800 -0.262 0.000 1.120 108 F CA -1.332 56.474 58.000 -0.323 0.000 1.102 108 F CB 0.516 39.346 39.000 -0.283 0.000 1.183 108 F HN 0.474 nan 8.300 nan 0.000 0.476 109 I N 5.896 126.051 120.570 -0.692 0.000 2.339 109 I HA 0.359 4.467 4.170 -0.104 0.000 0.290 109 I C -0.666 175.139 176.117 -0.520 0.000 0.994 109 I CA -0.205 60.761 61.300 -0.556 0.000 1.191 109 I CB 1.406 39.141 38.000 -0.441 0.000 1.343 109 I HN 0.450 nan 8.210 nan 0.000 0.458 110 D N 4.645 124.802 120.400 -0.404 0.000 2.581 110 D HA 0.410 4.988 4.640 -0.104 0.000 0.232 110 D C -0.767 175.529 176.300 -0.006 0.000 1.143 110 D CA -0.719 53.072 54.000 -0.348 0.000 0.881 110 D CB 1.524 41.913 40.800 -0.684 0.000 1.500 110 D HN 0.398 nan 8.370 nan 0.000 0.458 111 K N 0.839 121.197 120.400 -0.070 0.000 3.150 111 K HA -0.196 4.062 4.320 -0.104 0.000 0.267 111 K C -0.720 175.881 176.600 0.003 0.000 1.028 111 K CA 0.736 56.981 56.287 -0.069 0.000 0.753 111 K CB -1.894 30.571 32.500 -0.057 0.000 1.288 111 K HN 0.371 nan 8.250 nan 0.000 0.473 112 F N -2.678 117.214 119.950 -0.097 0.000 2.620 112 F HA 0.853 5.317 4.527 -0.105 0.000 0.320 112 F C -0.184 175.650 175.800 0.057 0.000 1.069 112 F CA -0.964 56.958 58.000 -0.131 0.000 0.953 112 F CB 2.422 41.202 39.000 -0.367 0.000 1.322 112 F HN -0.132 nan 8.300 nan 0.000 0.479 113 T N 1.637 116.324 114.554 0.221 0.000 2.893 113 T HA 0.450 4.737 4.350 -0.104 0.000 0.337 113 T C -3.234 171.709 174.700 0.405 0.000 1.587 113 T CA -1.144 61.121 62.100 0.275 0.000 1.066 113 T CB 1.895 70.861 68.868 0.164 0.000 1.414 113 T HN 0.643 nan 8.240 nan 0.000 0.488 114 P HA 0.334 nan 4.420 nan 0.000 0.274 114 P C -2.694 174.587 177.300 -0.031 0.000 1.256 114 P CA -1.452 61.707 63.100 0.098 0.000 0.795 114 P CB -0.302 31.449 31.700 0.085 0.000 1.038 115 P HA 0.141 nan 4.420 nan 0.000 0.231 115 P C -0.815 175.952 177.300 -0.888 0.000 1.811 115 P CA 0.091 62.333 63.100 -1.429 0.000 1.051 115 P CB -0.158 29.845 31.700 -2.830 0.000 1.951 116 V N 2.901 122.712 119.914 -0.172 0.000 2.610 116 V HA 0.366 4.424 4.120 -0.104 0.000 0.298 116 V C -0.382 175.666 176.094 -0.077 0.000 1.067 116 V CA -0.729 61.516 62.300 -0.092 0.000 0.894 116 V CB 2.763 34.389 31.823 -0.327 0.000 1.015 116 V HN 0.115 nan 8.190 nan 0.000 0.432 117 V N 5.202 125.132 119.914 0.026 0.000 2.932 117 V HA 0.627 4.684 4.120 -0.104 0.000 0.307 117 V C -1.316 174.672 176.094 -0.176 0.000 1.147 117 V CA -0.536 61.691 62.300 -0.121 0.000 0.951 117 V CB 2.846 34.572 31.823 -0.161 0.000 1.031 117 V HN 0.877 nan 8.190 nan 0.000 0.426 118 N N 3.882 122.432 118.700 -0.250 0.000 2.417 118 N HA 0.581 5.258 4.740 -0.104 0.000 0.274 118 N C -1.162 174.164 175.510 -0.307 0.000 0.987 118 N CA -0.206 52.705 53.050 -0.231 0.000 0.912 118 N CB 2.164 40.532 38.487 -0.199 0.000 1.177 118 N HN 0.403 nan 8.380 nan 0.000 0.490 119 V N 1.921 121.616 119.914 -0.366 0.000 2.487 119 V HA 0.476 4.534 4.120 -0.104 0.000 0.298 119 V C -0.034 175.821 176.094 -0.398 0.000 1.028 119 V CA -0.419 61.552 62.300 -0.548 0.000 0.860 119 V CB 1.841 32.998 31.823 -1.110 0.000 0.991 119 V HN 0.565 nan 8.190 nan 0.000 0.427 120 T N 3.662 117.997 114.554 -0.365 0.000 2.841 120 T HA 0.419 4.706 4.350 -0.104 0.000 0.285 120 T C -0.880 173.699 174.700 -0.202 0.000 0.991 120 T CA -0.363 61.620 62.100 -0.195 0.000 0.966 120 T CB 0.940 69.750 68.868 -0.095 0.000 0.962 120 T HN 0.559 nan 8.240 nan 0.000 0.438 121 W N 3.273 124.562 121.300 -0.017 0.000 2.287 121 W HA 0.562 5.158 4.660 -0.106 0.000 0.313 121 W C -0.286 176.255 176.519 0.038 0.000 1.267 121 W CA -0.806 56.548 57.345 0.016 0.000 1.201 121 W CB 0.544 30.028 29.460 0.039 0.000 1.196 121 W HN 0.313 nan 8.180 nan 0.000 0.536 122 L N 4.690 126.101 121.223 0.315 0.000 2.319 122 L HA 0.488 4.766 4.340 -0.104 0.000 0.281 122 L C 0.202 177.164 176.870 0.153 0.000 1.005 122 L CA -1.032 53.916 54.840 0.181 0.000 0.828 122 L CB 1.362 43.482 42.059 0.101 0.000 1.227 122 L HN 0.363 nan 8.230 nan 0.000 0.415 123 R N 4.374 124.900 120.500 0.043 0.000 2.255 123 R HA 0.240 4.517 4.340 -0.104 0.000 0.326 123 R C -0.128 176.078 176.300 -0.157 0.000 0.986 123 R CA -0.422 55.545 56.100 -0.221 0.000 0.847 123 R CB 0.576 30.730 30.300 -0.243 0.000 1.111 123 R HN 0.702 nan 8.270 nan 0.000 0.452 124 N N 3.307 121.895 118.700 -0.186 0.000 2.708 124 N HA -0.227 4.450 4.740 -0.104 0.000 0.251 124 N C 0.555 176.053 175.510 -0.019 0.000 1.017 124 N CA 1.527 54.534 53.050 -0.072 0.000 0.742 124 N CB -1.083 37.363 38.487 -0.068 0.000 0.943 124 N HN 1.079 nan 8.380 nan 0.000 0.539 125 G N -1.486 107.317 108.800 0.004 0.000 2.162 125 G HA2 -0.338 3.560 3.960 -0.104 0.000 0.260 125 G HA3 -0.338 3.560 3.960 -0.104 0.000 0.260 125 G C -0.149 174.762 174.900 0.019 0.000 0.976 125 G CA 0.801 45.914 45.100 0.022 0.000 0.655 125 G HN 0.467 nan 8.290 nan 0.000 0.533 126 K N 0.551 120.960 120.400 0.016 0.000 2.345 126 K HA 0.466 4.723 4.320 -0.104 0.000 0.255 126 K C -2.857 173.772 176.600 0.048 0.000 0.934 126 K CA -2.086 54.216 56.287 0.024 0.000 0.801 126 K CB 2.550 35.059 32.500 0.015 0.000 1.137 126 K HN -0.066 nan 8.250 nan 0.000 0.424 127 P HA -0.036 nan 4.420 nan 0.000 0.265 127 P C -0.626 176.732 177.300 0.097 0.000 1.187 127 P CA -0.198 62.952 63.100 0.082 0.000 0.766 127 P CB 0.590 32.326 31.700 0.060 0.000 0.820 128 V N 2.563 122.564 119.914 0.144 0.000 2.841 128 V HA 0.614 4.672 4.120 -0.104 0.000 0.310 128 V C 0.381 176.566 176.094 0.151 0.000 1.090 128 V CA 0.161 62.540 62.300 0.132 0.000 0.930 128 V CB 2.241 34.145 31.823 0.136 0.000 1.014 128 V HN 0.724 nan 8.190 nan 0.000 0.425 129 T N -0.145 114.474 114.554 0.109 0.000 3.080 129 T HA 0.190 4.478 4.350 -0.104 0.000 0.280 129 T C 0.509 175.257 174.700 0.080 0.000 0.926 129 T CA 0.478 62.647 62.100 0.114 0.000 0.883 129 T CB -0.220 68.706 68.868 0.097 0.000 1.194 129 T HN 0.696 nan 8.240 nan 0.000 0.541 130 T N 2.617 117.206 114.554 0.058 0.000 2.817 130 T HA 0.452 4.740 4.350 -0.104 0.000 0.295 130 T C 1.559 176.273 174.700 0.024 0.000 0.958 130 T CA 0.881 63.004 62.100 0.038 0.000 1.157 130 T CB 0.262 69.150 68.868 0.033 0.000 0.898 130 T HN 0.873 nan 8.240 nan 0.000 0.536 131 G N 2.257 111.071 108.800 0.024 0.000 2.189 131 G HA2 -0.284 3.613 3.960 -0.104 0.000 0.267 131 G HA3 -0.284 3.613 3.960 -0.104 0.000 0.267 131 G C 0.412 175.327 174.900 0.025 0.000 0.975 131 G CA 0.210 45.317 45.100 0.012 0.000 0.644 131 G HN 1.273 nan 8.290 nan 0.000 0.537 132 V N -0.500 119.448 119.914 0.057 0.000 2.963 132 V HA 0.762 4.820 4.120 -0.104 0.000 0.306 132 V C 0.464 176.640 176.094 0.135 0.000 1.077 132 V CA 0.445 62.813 62.300 0.115 0.000 1.124 132 V CB 1.422 33.376 31.823 0.217 0.000 0.987 132 V HN 1.750 nan 8.190 nan 0.000 0.487 133 S N 1.982 117.801 115.700 0.199 0.000 2.671 133 S HA 0.842 5.249 4.470 -0.104 0.000 0.277 133 S C -0.919 173.785 174.600 0.173 0.000 1.165 133 S CA -0.383 57.917 58.200 0.166 0.000 0.822 133 S CB 2.199 65.483 63.200 0.139 0.000 1.150 133 S HN 1.369 nan 8.310 nan 0.000 0.479 134 E N -0.608 119.615 120.200 0.038 0.000 2.430 134 E HA 0.604 4.892 4.350 -0.104 0.000 0.279 134 E C -1.115 175.435 176.600 -0.084 0.000 1.003 134 E CA -1.113 55.141 56.400 -0.243 0.000 0.801 134 E CB 1.404 30.644 29.700 -0.766 0.000 1.313 134 E HN 0.776 nan 8.360 nan 0.000 0.459 135 T N -1.599 112.901 114.554 -0.090 0.000 2.944 135 T HA 0.559 4.847 4.350 -0.104 0.000 0.284 135 T C 0.931 175.530 174.700 -0.169 0.000 1.010 135 T CA -0.264 61.829 62.100 -0.010 0.000 1.025 135 T CB 1.222 70.192 68.868 0.170 0.000 1.079 135 T HN 0.749 nan 8.240 nan 0.000 0.516 136 V N -0.656 119.136 119.914 -0.203 0.000 3.766 136 V HA 0.456 4.513 4.120 -0.104 0.000 0.286 136 V C 0.079 176.104 176.094 -0.115 0.000 1.055 136 V CA -0.961 61.193 62.300 -0.244 0.000 1.060 136 V CB -0.653 30.985 31.823 -0.309 0.000 1.210 136 V HN 0.739 nan 8.190 nan 0.000 0.457 137 F N 1.364 121.394 119.950 0.132 0.000 2.456 137 F HA 0.570 5.033 4.527 -0.107 0.000 0.358 137 F C 0.437 176.414 175.800 0.295 0.000 1.095 137 F CA -0.078 58.048 58.000 0.210 0.000 1.216 137 F CB 0.285 39.324 39.000 0.065 0.000 1.125 137 F HN 0.310 nan 8.300 nan 0.000 0.549 138 L N 5.311 126.812 121.223 0.464 0.000 2.334 138 L HA 0.550 4.828 4.340 -0.104 0.000 0.272 138 L C -2.289 174.763 176.870 0.303 0.000 1.020 138 L CA -2.283 52.769 54.840 0.352 0.000 0.812 138 L CB 1.695 43.951 42.059 0.329 0.000 1.264 138 L HN 0.340 nan 8.230 nan 0.000 0.439 139 P HA 0.364 nan 4.420 nan 0.000 0.279 139 P C -1.266 175.998 177.300 -0.059 0.000 1.252 139 P CA -0.558 62.540 63.100 -0.004 0.000 0.811 139 P CB 1.218 32.913 31.700 -0.009 0.000 1.035 140 R N 0.244 120.634 120.500 -0.183 0.000 2.795 140 R HA 0.207 4.484 4.340 -0.104 0.000 0.275 140 R C 1.008 177.164 176.300 -0.240 0.000 0.981 140 R CA -0.576 55.423 56.100 -0.168 0.000 0.917 140 R CB 1.205 31.389 30.300 -0.193 0.000 1.202 140 R HN 0.367 nan 8.270 nan 0.000 0.469 141 E N 1.020 121.085 120.200 -0.225 0.000 2.268 141 E HA -0.168 4.120 4.350 -0.104 0.000 0.195 141 E C 0.485 176.744 176.600 -0.568 0.000 0.995 141 E CA 1.819 58.035 56.400 -0.306 0.000 0.836 141 E CB 0.118 29.702 29.700 -0.193 0.000 0.763 141 E HN 0.608 nan 8.360 nan 0.000 0.491 142 D N -1.341 118.790 120.400 -0.449 0.000 2.328 142 D HA -0.092 4.486 4.640 -0.104 0.000 0.226 142 D C -0.054 175.962 176.300 -0.473 0.000 1.066 142 D CA 0.279 54.004 54.000 -0.459 0.000 0.861 142 D CB -0.206 40.454 40.800 -0.235 0.000 0.912 142 D HN 0.266 nan 8.370 nan 0.000 0.521 143 H N -1.682 117.239 119.070 -0.248 0.000 3.428 143 H HA -0.145 4.349 4.556 -0.104 0.000 0.204 143 H C 0.166 175.166 175.328 -0.548 0.000 1.078 143 H CA 0.609 56.442 56.048 -0.359 0.000 1.183 143 H CB -2.084 27.534 29.762 -0.239 0.000 1.132 143 H HN 0.304 nan 8.280 nan 0.000 0.323 144 L N -0.527 120.450 121.223 -0.410 0.000 2.567 144 L HA 0.492 4.769 4.340 -0.104 0.000 0.238 144 L C 0.745 177.172 176.870 -0.740 0.000 1.168 144 L CA -0.428 54.127 54.840 -0.474 0.000 0.817 144 L CB 0.343 42.244 42.059 -0.263 0.000 1.409 144 L HN -0.145 nan 8.230 nan 0.000 0.502 145 F N -1.008 118.616 119.950 -0.544 0.000 2.579 145 F HA 0.583 5.046 4.527 -0.106 0.000 0.324 145 F C 0.026 175.521 175.800 -0.509 0.000 1.058 145 F CA -0.736 56.936 58.000 -0.547 0.000 0.944 145 F CB 1.651 40.226 39.000 -0.708 0.000 1.245 145 F HN 0.177 nan 8.300 nan 0.000 0.477 146 R N 1.186 121.729 120.500 0.072 0.000 2.778 146 R HA 0.723 5.000 4.340 -0.104 0.000 0.277 146 R C -1.247 175.208 176.300 0.258 0.000 0.977 146 R CA -1.229 54.946 56.100 0.124 0.000 0.950 146 R CB 2.577 33.020 30.300 0.239 0.000 1.165 146 R HN 0.572 nan 8.270 nan 0.000 0.474 147 K N 1.747 122.225 120.400 0.129 0.000 2.562 147 K HA 0.378 4.636 4.320 -0.104 0.000 0.267 147 K C -1.818 174.754 176.600 -0.048 0.000 0.938 147 K CA -0.561 55.798 56.287 0.119 0.000 0.840 147 K CB 1.408 33.977 32.500 0.116 0.000 1.390 147 K HN 0.312 nan 8.250 nan 0.000 0.428 148 F N 1.831 121.827 119.950 0.076 0.000 2.507 148 F HA 0.417 4.881 4.527 -0.105 0.000 0.325 148 F C -0.174 175.439 175.800 -0.312 0.000 1.116 148 F CA -0.566 57.380 58.000 -0.090 0.000 0.930 148 F CB 1.637 40.480 39.000 -0.261 0.000 1.146 148 F HN 0.471 nan 8.300 nan 0.000 0.447 149 H N 1.349 120.304 119.070 -0.192 0.000 2.569 149 H HA 0.595 5.089 4.556 -0.103 0.000 0.357 149 H C -1.450 173.891 175.328 0.020 0.000 1.153 149 H CA -0.985 55.019 56.048 -0.073 0.000 1.193 149 H CB 1.512 31.267 29.762 -0.012 0.000 1.602 149 H HN 0.426 nan 8.280 nan 0.000 0.523 150 Y N 1.176 121.775 120.300 0.499 0.000 2.442 150 Y HA 0.408 4.895 4.550 -0.106 0.000 0.344 150 Y C -1.048 174.842 175.900 -0.017 0.000 0.976 150 Y CA -1.015 57.235 58.100 0.250 0.000 1.040 150 Y CB 1.823 40.344 38.460 0.102 0.000 1.228 150 Y HN 0.403 nan 8.280 nan 0.000 0.451 151 L N 6.033 127.059 121.223 -0.328 0.000 2.415 151 L HA 0.696 4.974 4.340 -0.104 0.000 0.268 151 L C -3.058 173.606 176.870 -0.343 0.000 0.984 151 L CA -2.295 52.135 54.840 -0.684 0.000 0.853 151 L CB 1.575 42.573 42.059 -1.768 0.000 1.215 151 L HN 0.260 nan 8.230 nan 0.000 0.419 152 P HA 0.435 nan 4.420 nan 0.000 0.275 152 P C -1.442 175.878 177.300 0.034 0.000 1.228 152 P CA 0.128 63.198 63.100 -0.051 0.000 0.786 152 P CB 0.616 32.281 31.700 -0.059 0.000 0.927 153 F N 1.144 120.954 119.950 -0.235 0.000 2.773 153 F HA 0.645 5.110 4.527 -0.105 0.000 0.314 153 F C -2.532 173.201 175.800 -0.112 0.000 1.160 153 F CA -1.519 56.367 58.000 -0.191 0.000 0.920 153 F CB 0.648 39.437 39.000 -0.351 0.000 1.323 153 F HN 0.053 nan 8.300 nan 0.000 0.457 154 L N 3.869 124.991 121.223 -0.169 0.000 2.324 154 L HA 0.672 4.949 4.340 -0.104 0.000 0.274 154 L C -2.588 174.211 176.870 -0.117 0.000 1.012 154 L CA -2.088 52.612 54.840 -0.233 0.000 0.859 154 L CB 1.089 43.110 42.059 -0.063 0.000 1.224 154 L HN 0.438 nan 8.230 nan 0.000 0.429 155 P HA 0.219 nan 4.420 nan 0.000 0.267 155 P C -1.074 176.252 177.300 0.043 0.000 1.200 155 P CA -0.005 63.160 63.100 0.109 0.000 0.772 155 P CB 0.932 32.697 31.700 0.108 0.000 0.855 156 S N 0.161 115.918 115.700 0.095 0.000 2.537 156 S HA 0.376 4.784 4.470 -0.104 0.000 0.270 156 S C 0.810 175.350 174.600 -0.099 0.000 1.142 156 S CA -0.111 58.058 58.200 -0.052 0.000 0.870 156 S CB 0.628 63.861 63.200 0.055 0.000 1.112 156 S HN 0.445 nan 8.310 nan 0.000 0.466 157 T N 0.484 114.928 114.554 -0.184 0.000 3.085 157 T HA 0.150 4.437 4.350 -0.104 0.000 0.263 157 T C 0.800 175.522 174.700 0.037 0.000 1.127 157 T CA 0.703 62.757 62.100 -0.076 0.000 1.103 157 T CB -0.199 68.630 68.868 -0.065 0.000 0.921 157 T HN 0.585 nan 8.240 nan 0.000 0.510 158 E N 1.086 121.303 120.200 0.028 0.000 2.340 158 E HA 0.160 4.447 4.350 -0.104 0.000 0.198 158 E C -0.081 176.544 176.600 0.042 0.000 0.961 158 E CA 0.187 56.608 56.400 0.035 0.000 0.905 158 E CB 0.027 29.736 29.700 0.016 0.000 0.884 158 E HN 0.548 nan 8.360 nan 0.000 0.491 159 D N 1.395 121.834 120.400 0.065 0.000 2.256 159 D HA 0.190 4.767 4.640 -0.104 0.000 0.250 159 D C 0.244 176.555 176.300 0.018 0.000 1.093 159 D CA -0.235 53.765 54.000 0.000 0.000 0.882 159 D CB 2.087 42.882 40.800 -0.009 0.000 1.185 159 D HN -0.145 nan 8.370 nan 0.000 0.437 160 V N 0.080 119.932 119.914 -0.104 0.000 2.715 160 V HA 0.656 4.713 4.120 -0.104 0.000 0.310 160 V C -1.244 174.678 176.094 -0.287 0.000 1.054 160 V CA -0.675 61.595 62.300 -0.050 0.000 0.928 160 V CB 1.347 33.242 31.823 0.121 0.000 1.007 160 V HN 0.366 nan 8.190 nan 0.000 0.437 161 Y N 0.809 121.068 120.300 -0.068 0.000 2.446 161 Y HA 0.731 5.219 4.550 -0.104 0.000 0.345 161 Y C -0.601 175.261 175.900 -0.063 0.000 0.984 161 Y CA -0.535 57.564 58.100 -0.002 0.000 1.058 161 Y CB 2.295 40.785 38.460 0.050 0.000 1.220 161 Y HN 0.770 nan 8.280 nan 0.000 0.455 162 D N 0.824 121.365 120.400 0.235 0.000 2.757 162 D HA 0.279 4.856 4.640 -0.104 0.000 0.249 162 D C -1.481 174.891 176.300 0.120 0.000 1.168 162 D CA -0.338 53.763 54.000 0.169 0.000 0.870 162 D CB 1.536 42.422 40.800 0.143 0.000 1.411 162 D HN 0.521 nan 8.370 nan 0.000 0.525 163 c N 3.706 122.271 118.600 -0.059 0.000 2.373 163 c HA 0.431 4.938 4.570 -0.104 0.000 0.354 163 c C 0.242 174.154 174.090 -0.297 0.000 1.249 163 c CA -0.524 55.544 56.329 -0.434 0.000 1.784 163 c CB -0.896 41.179 42.510 -0.725 0.000 2.408 163 c HN 0.552 nan 8.230 nan 0.000 0.542 164 R N 4.971 125.295 120.500 -0.293 0.000 2.229 164 R HA 0.650 4.927 4.340 -0.104 0.000 0.328 164 R C -1.374 174.747 176.300 -0.299 0.000 1.009 164 R CA -0.308 55.661 56.100 -0.218 0.000 0.864 164 R CB 0.895 31.108 30.300 -0.144 0.000 1.085 164 R HN 0.658 nan 8.270 nan 0.000 0.453 165 V N 4.482 124.232 119.914 -0.273 0.000 2.448 165 V HA 0.332 4.389 4.120 -0.104 0.000 0.295 165 V C -0.562 175.391 176.094 -0.235 0.000 1.025 165 V CA -0.722 61.389 62.300 -0.314 0.000 0.859 165 V CB 1.833 33.440 31.823 -0.360 0.000 0.988 165 V HN 0.837 nan 8.190 nan 0.000 0.431 166 E N 3.514 123.572 120.200 -0.236 0.000 2.212 166 E HA 0.635 4.922 4.350 -0.104 0.000 0.268 166 E C -1.085 175.400 176.600 -0.192 0.000 0.902 166 E CA -0.651 55.636 56.400 -0.189 0.000 0.779 166 E CB 2.188 31.774 29.700 -0.190 0.000 1.172 166 E HN 0.731 nan 8.360 nan 0.000 0.409 167 H N 2.133 121.036 119.070 -0.278 0.000 3.094 167 H HA 0.027 4.520 4.556 -0.105 0.000 0.346 167 H C -0.266 174.969 175.328 -0.156 0.000 1.238 167 H CA -0.616 55.251 56.048 -0.301 0.000 1.209 167 H CB 0.776 30.391 29.762 -0.245 0.000 1.911 167 H HN 0.703 nan 8.280 nan 0.000 0.540 168 W N 2.424 123.430 121.300 -0.491 0.000 2.359 168 W HA -0.067 4.529 4.660 -0.106 0.000 0.275 168 W C 1.704 178.191 176.519 -0.055 0.000 1.217 168 W CA 1.687 58.879 57.345 -0.254 0.000 1.196 168 W CB -0.743 28.541 29.460 -0.294 0.000 1.129 168 W HN 0.751 nan 8.180 nan 0.000 0.566 169 G N -0.590 108.435 108.800 0.375 0.000 3.042 169 G HA2 0.218 4.115 3.960 -0.104 0.000 0.212 169 G HA3 0.218 4.115 3.960 -0.104 0.000 0.212 169 G C 0.290 175.297 174.900 0.178 0.000 1.166 169 G CA -0.284 45.000 45.100 0.307 0.000 0.767 169 G HN -0.045 nan 8.290 nan 0.000 0.546 170 L N 0.881 122.192 121.223 0.147 0.000 2.295 170 L HA 0.339 4.616 4.340 -0.104 0.000 0.285 170 L C 0.535 177.430 176.870 0.041 0.000 1.035 170 L CA -0.970 53.906 54.840 0.059 0.000 0.806 170 L CB 1.734 43.803 42.059 0.017 0.000 1.214 170 L HN -0.047 nan 8.230 nan 0.000 0.426 171 D N 1.587 122.002 120.400 0.025 0.000 2.084 171 D HA -0.118 4.459 4.640 -0.104 0.000 0.194 171 D C 0.467 176.771 176.300 0.006 0.000 0.990 171 D CA 1.442 55.453 54.000 0.018 0.000 0.826 171 D CB 0.283 41.089 40.800 0.010 0.000 0.971 171 D HN 0.695 nan 8.370 nan 0.000 0.453 172 E N 0.456 120.652 120.200 -0.006 0.000 2.320 172 E HA 0.532 4.820 4.350 -0.104 0.000 0.264 172 E C -2.825 173.755 176.600 -0.034 0.000 0.923 172 E CA -2.282 54.108 56.400 -0.017 0.000 0.796 172 E CB 1.337 31.027 29.700 -0.017 0.000 1.262 172 E HN -0.265 nan 8.360 nan 0.000 0.428 173 P HA -0.051 nan 4.420 nan 0.000 0.264 173 P C -0.968 176.291 177.300 -0.069 0.000 1.179 173 P CA -0.093 62.965 63.100 -0.070 0.000 0.763 173 P CB 0.248 31.907 31.700 -0.069 0.000 0.806 174 L N 4.604 125.770 121.223 -0.095 0.000 2.264 174 L HA 0.285 4.563 4.340 -0.104 0.000 0.289 174 L C -0.835 175.977 176.870 -0.096 0.000 1.044 174 L CA 0.005 54.790 54.840 -0.092 0.000 0.807 174 L CB 0.285 42.274 42.059 -0.115 0.000 1.192 174 L HN 0.189 nan 8.230 nan 0.000 0.425 175 L N 6.049 127.239 121.223 -0.055 0.000 2.276 175 L HA 0.451 4.728 4.340 -0.104 0.000 0.286 175 L C -0.456 176.420 176.870 0.009 0.000 1.024 175 L CA -0.546 54.278 54.840 -0.026 0.000 0.826 175 L CB 1.267 43.333 42.059 0.011 0.000 1.211 175 L HN 0.549 nan 8.230 nan 0.000 0.422 176 K N 2.777 123.178 120.400 0.001 0.000 2.293 176 K HA 0.327 4.585 4.320 -0.104 0.000 0.267 176 K C -0.623 176.066 176.600 0.148 0.000 1.010 176 K CA -0.723 55.596 56.287 0.054 0.000 0.875 176 K CB 1.782 34.278 32.500 -0.006 0.000 1.106 176 K HN 0.450 nan 8.250 nan 0.000 0.450 177 H N 0.997 120.130 119.070 0.104 0.000 2.481 177 H HA 0.395 4.888 4.556 -0.104 0.000 0.339 177 H C -1.263 174.227 175.328 0.270 0.000 1.131 177 H CA -0.108 56.037 56.048 0.162 0.000 1.301 177 H CB 0.887 30.705 29.762 0.094 0.000 1.476 177 H HN 0.632 nan 8.280 nan 0.000 0.529 178 W N 4.782 125.922 121.300 -0.267 0.000 3.022 178 W HA 0.371 4.969 4.660 -0.103 0.000 0.335 178 W C -1.578 174.868 176.519 -0.122 0.000 1.133 178 W CA -0.546 56.749 57.345 -0.083 0.000 1.219 178 W CB 1.293 30.740 29.460 -0.022 0.000 1.409 178 W HN 0.778 nan 8.180 nan 0.000 0.507 179 E N 4.205 123.971 120.200 -0.722 0.000 2.413 179 E HA 0.385 4.673 4.350 -0.104 0.000 0.277 179 E C -1.519 174.305 176.600 -1.293 0.000 0.958 179 E CA -1.174 54.813 56.400 -0.689 0.000 0.779 179 E CB 2.007 31.637 29.700 -0.117 0.000 1.278 179 E HN 0.356 nan 8.360 nan 0.000 0.456 180 F N 2.201 121.630 119.950 -0.868 0.000 2.602 180 F HA 0.087 4.552 4.527 -0.105 0.000 0.367 180 F C 0.654 176.287 175.800 -0.278 0.000 1.126 180 F CA 1.217 58.946 58.000 -0.451 0.000 1.321 180 F CB 0.330 39.321 39.000 -0.015 0.000 1.094 180 F HN 0.762 nan 8.300 nan 0.000 0.594 181 D N 2.129 121.905 120.400 -1.040 0.000 3.028 181 D HA -0.218 4.359 4.640 -0.104 0.000 0.207 181 D C 0.121 176.197 176.300 -0.373 0.000 1.100 181 D CA 0.968 54.510 54.000 -0.763 0.000 0.995 181 D CB -1.412 38.984 40.800 -0.673 0.000 1.108 181 D HN 0.868 nan 8.370 nan 0.000 0.421 182 A N 0.395 123.005 122.820 -0.351 0.000 2.586 182 A HA 0.328 4.585 4.320 -0.104 0.000 0.231 182 A C -1.535 175.960 177.584 -0.148 0.000 1.055 182 A CA -0.172 51.734 52.037 -0.219 0.000 0.756 182 A CB 0.051 18.909 19.000 -0.237 0.000 0.988 182 A HN 0.117 nan 8.150 nan 0.000 0.509 183 P HA 0.315 nan 4.420 nan 0.000 0.272 183 P C -0.040 177.237 177.300 -0.037 0.000 1.230 183 P CA -0.203 62.860 63.100 -0.061 0.000 0.788 183 P CB 0.740 32.415 31.700 -0.041 0.000 0.949 184 S N 0.000 115.687 115.700 -0.021 0.000 2.498 184 S HA 0.000 4.407 4.470 -0.104 0.000 0.327 184 S CA 0.000 58.202 58.200 0.003 0.000 1.107 184 S CB 0.000 63.207 63.200 0.012 0.000 0.593 184 S HN 0.000 nan 8.310 nan 0.000 0.517