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 3m5h_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQIDSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.017 3.960 0.094 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 L N -0.230 120.988 121.223 -0.008 0.000 2.265 2 L HA 0.045 4.442 4.340 0.094 0.000 0.215 2 L C 1.777 178.401 176.870 -0.410 0.000 1.117 2 L CA 1.246 55.947 54.840 -0.232 0.000 0.782 2 L CB -0.211 41.626 42.059 -0.371 0.000 0.914 2 L HN 0.505 nan 8.230 nan 0.000 0.441 3 F N -1.278 118.668 119.950 -0.008 0.000 2.678 3 F HA 0.292 4.856 4.527 0.061 0.000 0.305 3 F C 1.778 177.592 175.800 0.023 0.000 1.090 3 F CA 0.411 58.417 58.000 0.009 0.000 1.272 3 F CB 0.269 39.269 39.000 0.000 0.000 1.060 3 F HN 0.054 nan 8.300 nan 0.000 0.576 4 G N 0.579 109.442 108.800 0.105 0.000 2.175 4 G HA2 -0.343 3.674 3.960 0.094 0.000 0.265 4 G HA3 -0.343 3.674 3.960 0.094 0.000 0.265 4 G C 1.103 175.970 174.900 -0.054 0.000 0.979 4 G CA 0.572 45.713 45.100 0.069 0.000 0.663 4 G HN 0.565 nan 8.290 nan 0.000 0.533 5 A N -0.194 122.503 122.820 -0.205 0.000 1.922 5 A HA 0.647 5.023 4.320 0.094 0.000 0.216 5 A C 1.255 178.504 177.584 -0.559 0.000 1.370 5 A CA 0.782 52.378 52.037 -0.734 0.000 0.627 5 A CB -0.058 18.632 19.000 -0.516 0.000 1.060 5 A HN 0.750 nan 8.150 nan 0.000 0.487 6 I N 0.276 120.663 120.570 -0.304 0.000 2.668 6 I HA 0.226 4.453 4.170 0.094 0.000 0.285 6 I C 1.238 177.244 176.117 -0.186 0.000 1.168 6 I CA 0.697 61.859 61.300 -0.231 0.000 1.424 6 I CB 0.469 38.389 38.000 -0.134 0.000 1.377 6 I HN 0.665 nan 8.210 nan 0.000 0.560 7 A N 4.315 127.021 122.820 -0.189 0.000 2.826 7 A HA -0.153 4.224 4.320 0.094 0.000 0.274 7 A C 0.816 178.322 177.584 -0.130 0.000 1.443 7 A CA 1.069 53.023 52.037 -0.139 0.000 0.833 7 A CB -2.076 16.864 19.000 -0.099 0.000 1.023 7 A HN 1.057 nan 8.150 nan 0.000 0.600 8 G N -1.326 107.358 108.800 -0.194 0.000 3.359 8 G HA2 0.529 4.546 3.960 0.094 0.000 0.187 8 G HA3 0.529 4.546 3.960 0.094 0.000 0.187 8 G C 0.650 175.464 174.900 -0.143 0.000 1.294 8 G CA 0.224 45.236 45.100 -0.146 0.000 0.769 8 G HN 1.093 nan 8.290 nan 0.000 0.733 9 F N 0.695 120.572 119.950 -0.122 0.000 2.365 9 F HA 0.408 5.005 4.527 0.118 0.000 0.300 9 F C 0.959 176.671 175.800 -0.146 0.000 1.090 9 F CA -0.243 57.676 58.000 -0.135 0.000 1.408 9 F CB -0.450 38.450 39.000 -0.167 0.000 1.060 9 F HN -0.120 nan 8.300 nan 0.000 0.534 10 I N 2.086 122.297 120.570 -0.599 0.000 2.363 10 I HA 0.044 4.271 4.170 0.094 0.000 0.292 10 I C 1.458 177.429 176.117 -0.244 0.000 1.075 10 I CA -0.070 60.995 61.300 -0.391 0.000 1.333 10 I CB 1.020 38.693 38.000 -0.545 0.000 1.415 10 I HN 0.121 nan 8.210 nan 0.000 0.502 11 E N 6.454 126.580 120.200 -0.123 0.000 2.048 11 E HA -0.206 4.201 4.350 0.094 0.000 0.202 11 E C 0.219 176.757 176.600 -0.104 0.000 1.021 11 E CA 1.667 58.020 56.400 -0.078 0.000 0.825 11 E CB 0.265 29.953 29.700 -0.019 0.000 0.756 11 E HN 0.834 nan 8.360 nan 0.000 0.454 12 N N -2.139 116.487 118.700 -0.123 0.000 2.825 12 N HA 0.282 5.079 4.740 0.094 0.000 0.253 12 N C -0.339 175.037 175.510 -0.223 0.000 1.426 12 N CA -0.414 52.558 53.050 -0.131 0.000 0.851 12 N CB 0.889 39.345 38.487 -0.051 0.000 1.470 12 N HN 0.115 nan 8.380 nan 0.000 0.517 13 G N -0.766 107.912 108.800 -0.203 0.000 2.599 13 G HA2 0.343 4.360 3.960 0.094 0.000 0.264 13 G HA3 0.343 4.360 3.960 0.094 0.000 0.264 13 G C -1.047 173.798 174.900 -0.093 0.000 1.200 13 G CA -0.482 44.456 45.100 -0.270 0.000 0.896 13 G HN 0.440 nan 8.290 nan 0.000 0.536 14 W N 0.540 121.799 121.300 -0.069 0.000 2.278 14 W HA 0.403 5.122 4.660 0.098 0.000 0.317 14 W C 0.809 177.293 176.519 -0.058 0.000 1.030 14 W CA -1.097 56.218 57.345 -0.050 0.000 1.334 14 W CB 0.580 30.022 29.460 -0.030 0.000 1.215 14 W HN 0.788 nan 8.180 nan 0.000 0.405 15 E N 1.406 121.697 120.200 0.151 0.000 2.268 15 E HA -0.094 4.312 4.350 0.094 0.000 0.195 15 E C 1.985 178.619 176.600 0.057 0.000 0.995 15 E CA 0.962 57.398 56.400 0.060 0.000 0.836 15 E CB 0.216 29.934 29.700 0.029 0.000 0.763 15 E HN 0.597 nan 8.360 nan 0.000 0.491 16 G N 0.748 109.594 108.800 0.077 0.000 2.985 16 G HA2 -0.048 3.969 3.960 0.094 0.000 0.209 16 G HA3 -0.048 3.969 3.960 0.094 0.000 0.209 16 G C 0.551 175.490 174.900 0.065 0.000 1.165 16 G CA -0.324 44.801 45.100 0.042 0.000 0.776 16 G HN 0.070 nan 8.290 nan 0.000 0.541 17 L N 2.373 123.672 121.223 0.127 0.000 2.387 17 L HA 0.386 4.783 4.340 0.094 0.000 0.267 17 L C 1.423 178.350 176.870 0.094 0.000 1.197 17 L CA -0.411 54.518 54.840 0.149 0.000 1.070 17 L CB -0.166 42.054 42.059 0.268 0.000 1.349 17 L HN 0.304 nan 8.230 nan 0.000 0.422 18 I N -0.631 119.984 120.570 0.075 0.000 3.728 18 I HA 0.143 4.370 4.170 0.094 0.000 0.307 18 I C 1.110 177.278 176.117 0.086 0.000 1.276 18 I CA 0.340 61.676 61.300 0.060 0.000 1.285 18 I CB -0.277 37.748 38.000 0.042 0.000 1.038 18 I HN 0.504 nan 8.210 nan 0.000 0.445 19 N N 1.827 120.592 118.700 0.108 0.000 2.336 19 N HA 0.285 5.081 4.740 0.094 0.000 0.189 19 N C 0.563 176.174 175.510 0.168 0.000 1.113 19 N CA 0.679 53.806 53.050 0.128 0.000 0.858 19 N CB 0.750 39.310 38.487 0.122 0.000 0.970 19 N HN 0.522 nan 8.380 nan 0.000 0.471 20 G N -0.957 107.952 108.800 0.183 0.000 2.320 20 G HA2 0.222 4.238 3.960 0.094 0.000 0.296 20 G HA3 0.222 4.238 3.960 0.094 0.000 0.296 20 G C -1.160 173.892 174.900 0.253 0.000 1.306 20 G CA -0.750 44.493 45.100 0.240 0.000 0.836 20 G HN 0.025 nan 8.290 nan 0.000 0.517 21 W N -0.408 120.794 121.300 -0.163 0.000 2.539 21 W HA 0.387 5.101 4.660 0.089 0.000 0.281 21 W C 0.422 176.543 176.519 -0.663 0.000 1.220 21 W CA 0.366 57.429 57.345 -0.471 0.000 1.332 21 W CB -0.174 28.873 29.460 -0.687 0.000 1.095 21 W HN 0.375 nan 8.180 nan 0.000 0.571 22 Y N -0.735 119.676 120.300 0.185 0.000 2.536 22 Y HA 0.712 5.324 4.550 0.103 0.000 0.347 22 Y C 0.724 176.654 175.900 0.051 0.000 1.000 22 Y CA -0.986 57.134 58.100 0.033 0.000 1.051 22 Y CB 1.738 40.187 38.460 -0.020 0.000 1.259 22 Y HN -0.204 nan 8.280 nan 0.000 0.468 23 G N 0.614 109.503 108.800 0.149 0.000 2.649 23 G HA2 0.661 4.677 3.960 0.094 0.000 0.290 23 G HA3 0.661 4.677 3.960 0.094 0.000 0.290 23 G C -2.344 172.639 174.900 0.138 0.000 1.426 23 G CA -0.856 44.389 45.100 0.241 0.000 0.794 23 G HN 0.305 nan 8.290 nan 0.000 0.483 24 F N -0.031 120.180 119.950 0.435 0.000 2.493 24 F HA 0.679 5.262 4.527 0.094 0.000 0.329 24 F C 0.476 176.410 175.800 0.224 0.000 1.126 24 F CA -0.733 57.488 58.000 0.368 0.000 0.937 24 F CB 2.610 41.754 39.000 0.240 0.000 1.146 24 F HN 0.299 nan 8.300 nan 0.000 0.442 25 R N 3.889 124.575 120.500 0.310 0.000 2.388 25 R HA 0.301 4.697 4.340 0.094 0.000 0.314 25 R C -0.915 175.435 176.300 0.082 0.000 0.959 25 R CA -0.549 55.510 56.100 -0.069 0.000 0.851 25 R CB 0.613 30.533 30.300 -0.633 0.000 1.168 25 R HN 0.857 nan 8.270 nan 0.000 0.472 26 H N 2.347 121.434 119.070 0.028 0.000 2.567 26 H HA 0.365 4.976 4.556 0.093 0.000 0.345 26 H C -1.438 173.882 175.328 -0.015 0.000 1.169 26 H CA -0.817 55.248 56.048 0.028 0.000 1.227 26 H CB 2.100 31.874 29.762 0.020 0.000 1.607 26 H HN 0.485 nan 8.280 nan 0.000 0.534 27 Q N 2.428 122.272 119.800 0.075 0.000 2.292 27 Q HA 0.230 4.626 4.340 0.094 0.000 0.270 27 Q C -1.393 174.663 176.000 0.093 0.000 1.024 27 Q CA -0.781 55.030 55.803 0.014 0.000 0.768 27 Q CB 1.535 30.259 28.738 -0.023 0.000 1.250 27 Q HN 0.945 nan 8.270 nan 0.000 0.447 28 N N 1.377 120.145 118.700 0.113 0.000 3.278 28 N HA 0.358 5.155 4.740 0.094 0.000 0.307 28 N C -0.020 175.514 175.510 0.041 0.000 1.551 28 N CA -0.024 53.069 53.050 0.071 0.000 0.794 28 N CB 0.208 38.745 38.487 0.083 0.000 1.770 28 N HN 0.359 nan 8.380 nan 0.000 0.612 29 A N -0.594 122.243 122.820 0.028 0.000 2.070 29 A HA -0.133 4.244 4.320 0.094 0.000 0.220 29 A C 1.666 179.264 177.584 0.024 0.000 1.159 29 A CA 1.439 53.488 52.037 0.020 0.000 0.656 29 A CB -0.778 18.232 19.000 0.018 0.000 0.800 29 A HN 0.704 nan 8.150 nan 0.000 0.453 30 Q N -1.581 118.243 119.800 0.040 0.000 2.398 30 Q HA 0.373 4.770 4.340 0.094 0.000 0.204 30 Q C 0.978 177.002 176.000 0.039 0.000 0.932 30 Q CA 0.421 56.249 55.803 0.042 0.000 0.916 30 Q CB 0.278 29.048 28.738 0.053 0.000 1.024 30 Q HN 0.760 nan 8.270 nan 0.000 0.504 31 G N 0.318 109.140 108.800 0.037 0.000 2.270 31 G HA2 -0.128 3.889 3.960 0.094 0.000 0.268 31 G HA3 -0.128 3.889 3.960 0.094 0.000 0.268 31 G C -1.664 173.194 174.900 -0.070 0.000 1.312 31 G CA -0.880 44.214 45.100 -0.009 0.000 1.050 31 G HN 0.056 nan 8.290 nan 0.000 0.474 32 E N -0.293 119.814 120.200 -0.154 0.000 2.227 32 E HA 0.621 5.028 4.350 0.094 0.000 0.268 32 E C -0.088 176.259 176.600 -0.421 0.000 0.990 32 E CA -0.187 56.013 56.400 -0.332 0.000 0.856 32 E CB 1.679 31.235 29.700 -0.241 0.000 1.159 32 E HN 1.387 nan 8.360 nan 0.000 0.401 33 G N 0.931 109.308 108.800 -0.705 0.000 2.755 33 G HA2 0.387 4.404 3.960 0.094 0.000 0.297 33 G HA3 0.387 4.404 3.960 0.094 0.000 0.297 33 G C -1.347 173.414 174.900 -0.232 0.000 1.441 33 G CA -0.445 44.434 45.100 -0.369 0.000 0.964 33 G HN 0.375 nan 8.290 nan 0.000 0.540 34 T N 0.293 114.795 114.554 -0.087 0.000 2.824 34 T HA 0.816 5.223 4.350 0.094 0.000 0.282 34 T C -0.144 174.613 174.700 0.096 0.000 0.993 34 T CA -0.135 61.945 62.100 -0.034 0.000 0.967 34 T CB 1.756 70.532 68.868 -0.154 0.000 0.960 34 T HN 1.392 nan 8.240 nan 0.000 0.441 35 A N 1.862 124.808 122.820 0.209 0.000 2.515 35 A HA 0.919 5.295 4.320 0.094 0.000 0.298 35 A C -0.282 177.509 177.584 0.346 0.000 1.059 35 A CA -0.921 51.261 52.037 0.242 0.000 0.698 35 A CB 1.241 20.370 19.000 0.216 0.000 1.289 35 A HN 1.083 nan 8.150 nan 0.000 0.404 36 A N 0.689 123.683 122.820 0.290 0.000 2.351 36 A HA 0.567 4.943 4.320 0.094 0.000 0.257 36 A C -0.302 177.509 177.584 0.380 0.000 1.087 36 A CA 0.012 52.236 52.037 0.311 0.000 0.798 36 A CB 0.214 19.363 19.000 0.248 0.000 1.033 36 A HN 0.836 nan 8.150 nan 0.000 0.488 37 D N -0.459 120.163 120.400 0.369 0.000 2.349 37 D HA 0.361 5.058 4.640 0.094 0.000 0.232 37 D C 0.357 176.840 176.300 0.305 0.000 1.071 37 D CA -0.281 53.954 54.000 0.392 0.000 0.832 37 D CB 0.528 41.545 40.800 0.361 0.000 1.086 37 D HN 0.458 nan 8.370 nan 0.000 0.504 38 Y N 4.360 124.758 120.300 0.163 0.000 2.184 38 Y HA -0.053 4.554 4.550 0.095 0.000 0.290 38 Y C 2.030 177.969 175.900 0.065 0.000 1.129 38 Y CA 1.489 59.648 58.100 0.098 0.000 1.144 38 Y CB 0.088 38.593 38.460 0.075 0.000 0.995 38 Y HN 0.367 nan 8.280 nan 0.000 0.513 39 K N 0.487 120.967 120.400 0.134 0.000 2.032 39 K HA -0.189 4.188 4.320 0.094 0.000 0.209 39 K C 2.301 178.854 176.600 -0.078 0.000 1.048 39 K CA 2.156 58.453 56.287 0.016 0.000 0.927 39 K CB -0.573 31.984 32.500 0.094 0.000 0.712 39 K HN 0.463 nan 8.250 nan 0.000 0.441 40 S N -1.406 114.281 115.700 -0.022 0.000 2.371 40 S HA -0.090 4.436 4.470 0.094 0.000 0.224 40 S C 2.071 176.689 174.600 0.030 0.000 1.029 40 S CA 1.420 59.579 58.200 -0.068 0.000 0.978 40 S CB -0.760 62.349 63.200 -0.152 0.000 0.833 40 S HN 0.309 nan 8.310 nan 0.000 0.466 41 T N 2.251 116.858 114.554 0.089 0.000 2.708 41 T HA -0.070 4.337 4.350 0.094 0.000 0.266 41 T C 2.032 176.465 174.700 -0.446 0.000 1.037 41 T CA 1.530 63.575 62.100 -0.092 0.000 1.146 41 T CB -0.382 68.441 68.868 -0.074 0.000 0.865 41 T HN 0.350 nan 8.240 nan 0.000 0.435 42 Q N 0.515 120.040 119.800 -0.460 0.000 2.167 42 Q HA 0.005 4.402 4.340 0.094 0.000 0.202 42 Q C 2.618 178.410 176.000 -0.346 0.000 0.970 42 Q CA 0.822 56.331 55.803 -0.491 0.000 0.855 42 Q CB -0.518 27.825 28.738 -0.657 0.000 0.911 42 Q HN 0.461 nan 8.270 nan 0.000 0.438 43 S N 0.324 115.866 115.700 -0.262 0.000 2.383 43 S HA -0.085 4.442 4.470 0.094 0.000 0.227 43 S C 1.913 176.395 174.600 -0.197 0.000 1.026 43 S CA 1.070 59.159 58.200 -0.186 0.000 0.981 43 S CB 0.033 63.150 63.200 -0.139 0.000 0.818 43 S HN 0.417 nan 8.310 nan 0.000 0.472 44 A N 1.046 123.720 122.820 -0.243 0.000 1.929 44 A HA 0.127 4.504 4.320 0.094 0.000 0.216 44 A C 2.073 179.376 177.584 -0.468 0.000 1.176 44 A CA 1.114 52.992 52.037 -0.264 0.000 0.628 44 A CB -0.603 18.324 19.000 -0.121 0.000 0.816 44 A HN 0.604 nan 8.150 nan 0.000 0.444 45 I N -0.106 120.049 120.570 -0.691 0.000 2.202 45 I HA -0.213 4.013 4.170 0.094 0.000 0.242 45 I C 1.824 177.787 176.117 -0.257 0.000 1.091 45 I CA 1.384 62.349 61.300 -0.558 0.000 1.368 45 I CB -0.451 37.203 38.000 -0.578 0.000 1.058 45 I HN 0.197 nan 8.210 nan 0.000 0.410 46 D N 0.612 120.880 120.400 -0.220 0.000 2.158 46 D HA -0.227 4.470 4.640 0.094 0.000 0.197 46 D C 2.243 178.497 176.300 -0.078 0.000 0.995 46 D CA 1.321 55.246 54.000 -0.124 0.000 0.846 46 D CB -0.222 40.511 40.800 -0.112 0.000 0.941 46 D HN 0.427 nan 8.370 nan 0.000 0.456 47 Q N -0.495 119.256 119.800 -0.082 0.000 2.083 47 Q HA -0.048 4.349 4.340 0.094 0.000 0.198 47 Q C 2.184 178.189 176.000 0.007 0.000 0.969 47 Q CA 0.449 56.237 55.803 -0.024 0.000 0.838 47 Q CB 0.186 28.912 28.738 -0.020 0.000 0.900 47 Q HN 0.254 nan 8.270 nan 0.000 0.436 48 I N 0.618 121.184 120.570 -0.007 0.000 2.179 48 I HA -0.234 3.993 4.170 0.094 0.000 0.242 48 I C 2.099 178.234 176.117 0.030 0.000 1.088 48 I CA 1.564 62.889 61.300 0.041 0.000 1.357 48 I CB -1.306 36.749 38.000 0.090 0.000 1.051 48 I HN 0.241 nan 8.210 nan 0.000 0.409 49 T N 0.778 115.330 114.554 -0.003 0.000 2.720 49 T HA -0.126 4.281 4.350 0.094 0.000 0.268 49 T C 1.975 176.680 174.700 0.009 0.000 1.037 49 T CA 1.435 63.535 62.100 0.001 0.000 1.144 49 T CB -0.811 68.044 68.868 -0.021 0.000 0.864 49 T HN 0.530 nan 8.240 nan 0.000 0.444 50 G N 1.960 110.764 108.800 0.006 0.000 2.476 50 G HA2 -0.275 3.742 3.960 0.094 0.000 0.218 50 G HA3 -0.275 3.742 3.960 0.094 0.000 0.218 50 G C 1.594 176.510 174.900 0.027 0.000 1.164 50 G CA 0.906 46.015 45.100 0.015 0.000 0.768 50 G HN 0.453 nan 8.290 nan 0.000 0.560 51 K N -0.068 120.356 120.400 0.040 0.000 2.026 51 K HA 0.060 4.437 4.320 0.094 0.000 0.208 51 K C 2.544 179.167 176.600 0.037 0.000 1.048 51 K CA 0.871 57.186 56.287 0.047 0.000 0.929 51 K CB -0.343 32.198 32.500 0.067 0.000 0.713 51 K HN 0.281 nan 8.250 nan 0.000 0.439 52 L N 1.358 122.602 121.223 0.034 0.000 2.083 52 L HA -0.198 4.198 4.340 0.094 0.000 0.209 52 L C 1.853 178.737 176.870 0.022 0.000 1.083 52 L CA 0.908 55.765 54.840 0.029 0.000 0.752 52 L CB -0.567 41.510 42.059 0.029 0.000 0.899 52 L HN 0.201 nan 8.230 nan 0.000 0.433 53 N N 0.189 118.900 118.700 0.019 0.000 2.223 53 N HA -0.149 4.648 4.740 0.094 0.000 0.185 53 N C 1.887 177.407 175.510 0.017 0.000 1.016 53 N CA 1.090 54.149 53.050 0.016 0.000 0.863 53 N CB -0.203 38.291 38.487 0.013 0.000 0.983 53 N HN 0.283 nan 8.380 nan 0.000 0.429 54 R N -0.143 120.370 120.500 0.021 0.000 2.153 54 R HA 0.158 4.555 4.340 0.094 0.000 0.218 54 R C 1.488 177.803 176.300 0.026 0.000 1.072 54 R CA 0.660 56.774 56.100 0.024 0.000 0.990 54 R CB 0.146 30.461 30.300 0.026 0.000 0.889 54 R HN 0.226 nan 8.270 nan 0.000 0.452 55 L N -0.416 120.822 121.223 0.025 0.000 2.547 55 L HA 0.229 4.626 4.340 0.094 0.000 0.218 55 L C 0.242 177.120 176.870 0.015 0.000 1.048 55 L CA -0.113 54.741 54.840 0.023 0.000 0.859 55 L CB 0.371 42.446 42.059 0.027 0.000 1.128 55 L HN -0.045 nan 8.230 nan 0.000 0.483 56 I N 0.853 121.431 120.570 0.014 0.000 2.385 56 I HA 0.358 4.584 4.170 0.094 0.000 0.294 56 I C 1.289 177.410 176.117 0.008 0.000 0.988 56 I CA 0.160 61.465 61.300 0.009 0.000 1.265 56 I CB 0.457 38.463 38.000 0.011 0.000 1.388 56 I HN 0.352 nan 8.210 nan 0.000 0.480 57 G N 5.012 113.814 108.800 0.004 0.000 2.179 57 G HA2 -0.272 3.744 3.960 0.094 0.000 0.260 57 G HA3 -0.272 3.744 3.960 0.094 0.000 0.260 57 G C 0.674 175.576 174.900 0.004 0.000 0.977 57 G CA -0.030 45.072 45.100 0.004 0.000 0.641 57 G HN 0.594 nan 8.290 nan 0.000 0.533 58 K N 0.940 121.343 120.400 0.005 0.000 2.542 58 K HA 0.196 4.573 4.320 0.094 0.000 0.276 58 K C 0.597 177.199 176.600 0.002 0.000 0.963 58 K CA 0.985 57.275 56.287 0.005 0.000 0.975 58 K CB 0.067 32.570 32.500 0.005 0.000 0.901 58 K HN 0.181 nan 8.250 nan 0.000 0.506 59 T N 4.259 118.815 114.554 0.003 0.000 2.784 59 T HA 0.040 4.447 4.350 0.094 0.000 0.291 59 T C 0.146 174.845 174.700 -0.003 0.000 0.942 59 T CA -0.432 61.669 62.100 0.001 0.000 1.161 59 T CB 0.016 68.884 68.868 -0.000 0.000 0.885 59 T HN 0.427 nan 8.240 nan 0.000 0.534 60 N N 3.302 122.003 118.700 0.001 0.000 2.444 60 N HA 0.077 4.874 4.740 0.094 0.000 0.255 60 N C 0.542 176.046 175.510 -0.011 0.000 1.255 60 N CA -0.368 52.686 53.050 0.006 0.000 0.933 60 N CB 0.561 39.070 38.487 0.037 0.000 1.143 60 N HN 0.671 nan 8.380 nan 0.000 0.453 61 Q N -0.128 119.649 119.800 -0.038 0.000 2.306 61 Q HA 0.240 4.637 4.340 0.094 0.000 0.241 61 Q C -0.456 175.382 176.000 -0.270 0.000 0.948 61 Q CA -0.604 55.096 55.803 -0.172 0.000 0.886 61 Q CB 0.739 29.317 28.738 -0.266 0.000 1.227 61 Q HN 0.322 nan 8.270 nan 0.000 0.457 62 Q N 1.051 120.659 119.800 -0.321 0.000 2.327 62 Q HA 0.391 4.787 4.340 0.094 0.000 0.254 62 Q C -1.810 173.896 176.000 -0.490 0.000 0.952 62 Q CA 0.217 55.877 55.803 -0.238 0.000 0.884 62 Q CB 0.632 29.288 28.738 -0.136 0.000 1.224 62 Q HN 0.564 nan 8.270 nan 0.000 0.422 63 F N 1.107 121.044 119.950 -0.021 0.000 2.576 63 F HA 0.512 5.096 4.527 0.094 0.000 0.313 63 F C -0.158 175.632 175.800 -0.016 0.000 1.078 63 F CA -0.666 57.322 58.000 -0.020 0.000 0.921 63 F CB 2.239 41.219 39.000 -0.033 0.000 1.232 63 F HN 0.449 nan 8.300 nan 0.000 0.459 64 E N 2.267 122.579 120.200 0.186 0.000 2.356 64 E HA 0.457 4.863 4.350 0.094 0.000 0.275 64 E C -1.459 175.191 176.600 0.083 0.000 0.904 64 E CA -0.944 55.514 56.400 0.097 0.000 0.757 64 E CB 2.901 32.631 29.700 0.049 0.000 1.232 64 E HN 0.434 nan 8.360 nan 0.000 0.442 65 L N 3.636 124.882 121.223 0.038 0.000 2.410 65 L HA 0.195 4.592 4.340 0.094 0.000 0.273 65 L C 0.967 177.843 176.870 0.011 0.000 1.144 65 L CA 0.313 55.159 54.840 0.010 0.000 0.863 65 L CB 0.009 42.049 42.059 -0.032 0.000 1.140 65 L HN 0.615 nan 8.230 nan 0.000 0.463 66 I N -2.491 118.088 120.570 0.016 0.000 4.181 66 I HA 0.305 4.532 4.170 0.094 0.000 0.331 66 I C 0.354 176.474 176.117 0.005 0.000 1.312 66 I CA -0.104 61.206 61.300 0.017 0.000 1.146 66 I CB 0.084 38.105 38.000 0.035 0.000 1.074 66 I HN 0.392 nan 8.210 nan 0.000 0.402 67 D N 1.797 122.192 120.400 -0.009 0.000 2.432 67 D HA 0.300 4.997 4.640 0.094 0.000 0.258 67 D C -0.623 175.644 176.300 -0.056 0.000 1.146 67 D CA -0.142 53.845 54.000 -0.022 0.000 1.015 67 D CB 0.928 41.714 40.800 -0.023 0.000 1.107 67 D HN -0.017 nan 8.370 nan 0.000 0.529 68 N N 0.617 119.281 118.700 -0.060 0.000 2.491 68 N HA 0.084 4.881 4.740 0.094 0.000 0.274 68 N C -0.245 175.199 175.510 -0.110 0.000 1.023 68 N CA -0.179 52.809 53.050 -0.103 0.000 0.902 68 N CB 1.183 39.642 38.487 -0.046 0.000 1.267 68 N HN 0.245 nan 8.380 nan 0.000 0.503 69 E N 2.110 122.168 120.200 -0.237 0.000 2.435 69 E HA 0.097 4.503 4.350 0.094 0.000 0.195 69 E C 0.443 177.063 176.600 0.034 0.000 1.029 69 E CA 0.637 56.943 56.400 -0.158 0.000 0.865 69 E CB 0.296 29.862 29.700 -0.222 0.000 0.833 69 E HN 0.641 nan 8.360 nan 0.000 0.510 70 F N 0.142 120.096 119.950 0.007 0.000 2.383 70 F HA 0.174 4.757 4.527 0.095 0.000 0.287 70 F C 0.739 176.543 175.800 0.007 0.000 1.069 70 F CA -0.318 57.685 58.000 0.006 0.000 1.402 70 F CB 0.550 39.554 39.000 0.006 0.000 1.116 70 F HN -0.180 nan 8.300 nan 0.000 0.549 71 N N 1.343 120.153 118.700 0.183 0.000 2.576 71 N HA 0.078 4.875 4.740 0.094 0.000 0.269 71 N C -1.096 174.450 175.510 0.059 0.000 1.058 71 N CA -0.187 52.926 53.050 0.105 0.000 0.860 71 N CB 1.338 39.883 38.487 0.097 0.000 1.249 71 N HN 0.168 nan 8.380 nan 0.000 0.525 72 E N 2.110 122.339 120.200 0.049 0.000 2.765 72 E HA -0.077 4.330 4.350 0.094 0.000 0.256 72 E C 0.778 177.394 176.600 0.027 0.000 0.935 72 E CA 0.427 56.847 56.400 0.033 0.000 0.954 72 E CB 0.634 30.353 29.700 0.032 0.000 0.908 72 E HN 0.529 nan 8.360 nan 0.000 0.500 73 I N 0.392 120.974 120.570 0.020 0.000 3.378 73 I HA 0.116 4.342 4.170 0.094 0.000 0.284 73 I C 0.675 176.803 176.117 0.018 0.000 1.157 73 I CA -0.793 60.517 61.300 0.018 0.000 1.193 73 I CB 0.383 38.392 38.000 0.014 0.000 1.461 73 I HN 0.238 nan 8.210 nan 0.000 0.674 74 E N 1.681 121.890 120.200 0.016 0.000 2.481 74 E HA -0.110 4.296 4.350 0.094 0.000 0.263 74 E C 0.503 177.113 176.600 0.016 0.000 0.992 74 E CA 0.343 56.752 56.400 0.015 0.000 0.938 74 E CB 0.808 30.514 29.700 0.011 0.000 0.933 74 E HN 0.634 nan 8.360 nan 0.000 0.453 75 Q N 2.538 122.347 119.800 0.016 0.000 2.061 75 Q HA -0.235 4.161 4.340 0.094 0.000 0.204 75 Q C 1.958 177.969 176.000 0.018 0.000 0.984 75 Q CA 2.095 57.910 55.803 0.018 0.000 0.846 75 Q CB -0.016 28.732 28.738 0.017 0.000 0.902 75 Q HN 0.602 nan 8.270 nan 0.000 0.421 76 Q N -0.698 119.109 119.800 0.011 0.000 1.993 76 Q HA -0.175 4.222 4.340 0.094 0.000 0.202 76 Q C 2.004 178.009 176.000 0.008 0.000 0.984 76 Q CA 1.663 57.469 55.803 0.005 0.000 0.837 76 Q CB -0.298 28.438 28.738 -0.004 0.000 0.902 76 Q HN 0.485 nan 8.270 nan 0.000 0.423 77 I N 0.574 121.149 120.570 0.009 0.000 2.361 77 I HA -0.118 4.109 4.170 0.094 0.000 0.251 77 I C 1.882 178.016 176.117 0.028 0.000 1.133 77 I CA 1.760 63.068 61.300 0.013 0.000 1.413 77 I CB -0.616 37.391 38.000 0.011 0.000 1.073 77 I HN 0.314 nan 8.210 nan 0.000 0.424 78 G N 0.211 109.029 108.800 0.029 0.000 2.422 78 G HA2 -0.267 3.749 3.960 0.094 0.000 0.218 78 G HA3 -0.267 3.749 3.960 0.094 0.000 0.218 78 G C 1.575 176.508 174.900 0.054 0.000 1.146 78 G CA 0.733 45.855 45.100 0.037 0.000 0.769 78 G HN 0.396 nan 8.290 nan 0.000 0.547 79 N N 0.231 118.963 118.700 0.054 0.000 2.270 79 N HA -0.064 4.733 4.740 0.094 0.000 0.181 79 N C 2.370 177.952 175.510 0.120 0.000 1.016 79 N CA 0.839 53.937 53.050 0.080 0.000 0.870 79 N CB -0.099 38.424 38.487 0.061 0.000 0.979 79 N HN 0.184 nan 8.380 nan 0.000 0.431 80 V N 1.712 121.672 119.914 0.076 0.000 2.343 80 V HA -0.168 4.009 4.120 0.094 0.000 0.247 80 V C 2.325 178.515 176.094 0.159 0.000 1.051 80 V CA 1.129 63.477 62.300 0.080 0.000 1.036 80 V CB -0.322 31.508 31.823 0.010 0.000 0.654 80 V HN 0.190 nan 8.190 nan 0.000 0.451 81 I N 0.351 120.990 120.570 0.115 0.000 2.127 81 I HA -0.252 3.974 4.170 0.094 0.000 0.241 81 I C 2.436 178.633 176.117 0.134 0.000 1.075 81 I CA 1.686 63.054 61.300 0.113 0.000 1.334 81 I CB -0.474 37.569 38.000 0.072 0.000 1.040 81 I HN 0.349 nan 8.210 nan 0.000 0.405 82 N N 0.053 118.826 118.700 0.122 0.000 2.061 82 N HA -0.268 4.528 4.740 0.094 0.000 0.193 82 N C 1.394 176.986 175.510 0.137 0.000 1.030 82 N CA 1.438 54.552 53.050 0.105 0.000 0.856 82 N CB -0.665 37.874 38.487 0.086 0.000 1.023 82 N HN 0.460 nan 8.380 nan 0.000 0.424 83 W N 1.699 123.009 121.300 0.016 0.000 2.317 83 W HA -0.229 4.487 4.660 0.095 0.000 0.318 83 W C 2.234 178.765 176.519 0.020 0.000 1.227 83 W CA 2.270 59.624 57.345 0.015 0.000 1.269 83 W CB -0.678 28.789 29.460 0.010 0.000 1.155 83 W HN -0.027 nan 8.180 nan 0.000 0.484 84 T N 0.216 115.045 114.554 0.459 0.000 2.746 84 T HA -0.256 4.150 4.350 0.094 0.000 0.267 84 T C 1.825 176.587 174.700 0.103 0.000 1.039 84 T CA 1.678 63.973 62.100 0.325 0.000 1.142 84 T CB -0.449 68.595 68.868 0.293 0.000 0.866 84 T HN 0.213 nan 8.240 nan 0.000 0.444 85 R N 0.908 121.461 120.500 0.090 0.000 2.073 85 R HA -0.140 4.257 4.340 0.094 0.000 0.234 85 R C 1.910 178.212 176.300 0.003 0.000 1.134 85 R CA 1.870 58.007 56.100 0.060 0.000 0.952 85 R CB -0.285 30.049 30.300 0.057 0.000 0.850 85 R HN 0.252 nan 8.270 nan 0.000 0.433 86 D N 0.291 120.654 120.400 -0.062 0.000 2.149 86 D HA -0.140 4.557 4.640 0.094 0.000 0.198 86 D C 1.706 177.901 176.300 -0.176 0.000 0.990 86 D CA 1.491 55.420 54.000 -0.118 0.000 0.839 86 D CB -0.273 40.428 40.800 -0.164 0.000 0.948 86 D HN 0.401 nan 8.370 nan 0.000 0.460 87 A N 0.826 123.471 122.820 -0.292 0.000 1.902 87 A HA -0.181 4.196 4.320 0.094 0.000 0.217 87 A C 2.126 179.641 177.584 -0.115 0.000 1.181 87 A CA 1.400 53.253 52.037 -0.307 0.000 0.623 87 A CB -0.381 18.341 19.000 -0.463 0.000 0.818 87 A HN 0.082 nan 8.150 nan 0.000 0.443 88 M N -0.308 119.284 119.600 -0.013 0.000 2.117 88 M HA -0.109 4.428 4.480 0.094 0.000 0.262 88 M C 2.181 178.587 176.300 0.176 0.000 1.065 88 M CA 2.099 57.466 55.300 0.111 0.000 1.114 88 M CB -2.194 30.533 32.600 0.213 0.000 1.361 88 M HN 0.422 nan 8.290 nan 0.000 0.408 89 T N 0.159 114.782 114.554 0.114 0.000 2.720 89 T HA -0.192 4.215 4.350 0.094 0.000 0.268 89 T C 1.809 176.564 174.700 0.092 0.000 1.037 89 T CA 1.731 63.900 62.100 0.115 0.000 1.144 89 T CB -0.205 68.688 68.868 0.041 0.000 0.864 89 T HN 0.479 nan 8.240 nan 0.000 0.444 90 E N 0.463 120.670 120.200 0.012 0.000 2.051 90 E HA -0.107 4.300 4.350 0.094 0.000 0.192 90 E C 2.128 178.739 176.600 0.020 0.000 0.991 90 E CA 1.030 57.423 56.400 -0.011 0.000 0.799 90 E CB -0.217 29.427 29.700 -0.093 0.000 0.748 90 E HN 0.481 nan 8.360 nan 0.000 0.449 91 I N -0.492 120.059 120.570 -0.032 0.000 2.142 91 I HA -0.258 3.969 4.170 0.094 0.000 0.240 91 I C 1.983 178.069 176.117 -0.052 0.000 1.078 91 I CA 1.294 62.532 61.300 -0.104 0.000 1.343 91 I CB -0.335 37.516 38.000 -0.248 0.000 1.046 91 I HN 0.308 nan 8.210 nan 0.000 0.405 92 W N 0.562 121.906 121.300 0.073 0.000 2.402 92 W HA -0.144 4.573 4.660 0.094 0.000 0.286 92 W C 2.839 179.393 176.519 0.058 0.000 1.221 92 W CA 0.790 58.176 57.345 0.069 0.000 1.257 92 W CB -0.256 29.237 29.460 0.056 0.000 1.120 92 W HN -0.019 nan 8.180 nan 0.000 0.551 93 S N -0.629 115.230 115.700 0.265 0.000 2.368 93 S HA -0.265 4.261 4.470 0.094 0.000 0.224 93 S C 1.430 176.117 174.600 0.145 0.000 1.029 93 S CA 1.420 59.720 58.200 0.168 0.000 0.988 93 S CB -0.872 62.398 63.200 0.115 0.000 0.838 93 S HN 0.414 nan 8.310 nan 0.000 0.462 94 Y N 3.263 123.581 120.300 0.029 0.000 2.114 94 Y HA -0.194 4.413 4.550 0.095 0.000 0.284 94 Y C 2.081 177.985 175.900 0.007 0.000 1.143 94 Y CA 1.679 59.778 58.100 -0.002 0.000 1.135 94 Y CB -0.614 37.822 38.460 -0.039 0.000 0.980 94 Y HN 0.131 nan 8.280 nan 0.000 0.499 95 N N 0.738 119.460 118.700 0.037 0.000 2.036 95 N HA -0.250 4.547 4.740 0.094 0.000 0.195 95 N C 2.024 177.520 175.510 -0.023 0.000 1.037 95 N CA 1.919 54.944 53.050 -0.042 0.000 0.855 95 N CB -1.033 37.465 38.487 0.019 0.000 1.033 95 N HN 0.569 nan 8.380 nan 0.000 0.423 96 A N 0.759 123.640 122.820 0.100 0.000 1.877 96 A HA -0.192 4.185 4.320 0.094 0.000 0.216 96 A C 2.245 179.826 177.584 -0.004 0.000 1.186 96 A CA 1.953 54.039 52.037 0.083 0.000 0.620 96 A CB -0.790 18.282 19.000 0.118 0.000 0.822 96 A HN 0.408 nan 8.150 nan 0.000 0.443 97 E N -0.561 119.615 120.200 -0.039 0.000 2.038 97 E HA -0.212 4.195 4.350 0.094 0.000 0.195 97 E C 1.852 178.379 176.600 -0.121 0.000 1.000 97 E CA 1.586 57.945 56.400 -0.069 0.000 0.803 97 E CB -0.314 29.346 29.700 -0.067 0.000 0.750 97 E HN 0.444 nan 8.360 nan 0.000 0.448 98 L N 0.179 121.255 121.223 -0.244 0.000 2.027 98 L HA -0.071 4.325 4.340 0.094 0.000 0.206 98 L C 2.276 179.064 176.870 -0.137 0.000 1.074 98 L CA 1.710 56.392 54.840 -0.262 0.000 0.745 98 L CB -0.864 40.889 42.059 -0.510 0.000 0.898 98 L HN 0.390 nan 8.230 nan 0.000 0.433 99 L N -0.997 120.164 121.223 -0.104 0.000 1.978 99 L HA -0.228 4.168 4.340 0.094 0.000 0.218 99 L C 2.354 179.214 176.870 -0.018 0.000 1.075 99 L CA 2.304 57.122 54.840 -0.037 0.000 0.767 99 L CB -0.843 41.220 42.059 0.007 0.000 0.890 99 L HN 0.129 nan 8.230 nan 0.000 0.434 100 V N 0.119 120.024 119.914 -0.014 0.000 2.343 100 V HA -0.302 3.874 4.120 0.094 0.000 0.247 100 V C 2.812 178.904 176.094 -0.004 0.000 1.051 100 V CA 1.734 64.033 62.300 -0.001 0.000 1.036 100 V CB -1.345 30.478 31.823 -0.001 0.000 0.654 100 V HN 0.678 nan 8.190 nan 0.000 0.451 101 A N -0.625 122.182 122.820 -0.022 0.000 1.877 101 A HA -0.253 4.124 4.320 0.094 0.000 0.216 101 A C 2.298 179.881 177.584 -0.002 0.000 1.186 101 A CA 2.281 54.307 52.037 -0.017 0.000 0.620 101 A CB -0.522 18.457 19.000 -0.035 0.000 0.822 101 A HN 0.479 nan 8.150 nan 0.000 0.443 102 M N -0.785 118.809 119.600 -0.010 0.000 2.117 102 M HA -0.144 4.392 4.480 0.094 0.000 0.262 102 M C 1.878 178.205 176.300 0.046 0.000 1.065 102 M CA 1.816 57.120 55.300 0.007 0.000 1.114 102 M CB -0.397 32.193 32.600 -0.016 0.000 1.361 102 M HN 0.397 nan 8.290 nan 0.000 0.408 103 E N 0.764 120.990 120.200 0.044 0.000 2.051 103 E HA -0.180 4.226 4.350 0.094 0.000 0.192 103 E C 1.645 178.306 176.600 0.101 0.000 0.991 103 E CA 1.285 57.735 56.400 0.083 0.000 0.799 103 E CB -0.714 29.023 29.700 0.061 0.000 0.748 103 E HN 0.598 nan 8.360 nan 0.000 0.449 104 N N 1.081 119.816 118.700 0.059 0.000 2.149 104 N HA -0.178 4.618 4.740 0.094 0.000 0.188 104 N C 1.857 177.396 175.510 0.049 0.000 1.019 104 N CA 1.031 54.108 53.050 0.044 0.000 0.857 104 N CB -0.386 38.114 38.487 0.020 0.000 0.997 104 N HN 0.162 nan 8.380 nan 0.000 0.426 105 Q N 0.333 120.168 119.800 0.059 0.000 1.993 105 Q HA -0.149 4.248 4.340 0.094 0.000 0.202 105 Q C 2.099 178.160 176.000 0.102 0.000 0.984 105 Q CA 1.543 57.385 55.803 0.065 0.000 0.837 105 Q CB -0.498 28.277 28.738 0.061 0.000 0.902 105 Q HN 0.557 nan 8.270 nan 0.000 0.423 106 H N -1.167 117.926 119.070 0.039 0.000 2.352 106 H HA -0.109 4.504 4.556 0.095 0.000 0.299 106 H C 1.607 176.974 175.328 0.065 0.000 1.097 106 H CA 1.821 57.903 56.048 0.056 0.000 1.311 106 H CB 0.169 29.958 29.762 0.045 0.000 1.377 106 H HN 0.329 nan 8.280 nan 0.000 0.504 107 T N 1.296 115.861 114.554 0.018 0.000 2.652 107 T HA -0.146 4.261 4.350 0.094 0.000 0.267 107 T C 2.289 176.977 174.700 -0.021 0.000 1.039 107 T CA 1.659 63.750 62.100 -0.015 0.000 1.153 107 T CB -0.280 68.621 68.868 0.055 0.000 0.863 107 T HN 0.282 nan 8.240 nan 0.000 0.428 108 I N 1.111 121.682 120.570 0.001 0.000 2.163 108 I HA -0.188 4.038 4.170 0.094 0.000 0.243 108 I C 2.345 178.473 176.117 0.018 0.000 1.085 108 I CA 1.284 62.586 61.300 0.003 0.000 1.347 108 I CB -0.341 37.660 38.000 0.001 0.000 1.044 108 I HN 0.191 nan 8.210 nan 0.000 0.408 109 D N 0.673 121.092 120.400 0.031 0.000 2.144 109 D HA -0.153 4.544 4.640 0.094 0.000 0.200 109 D C 2.183 178.514 176.300 0.051 0.000 0.978 109 D CA 1.036 55.108 54.000 0.121 0.000 0.833 109 D CB -0.216 40.684 40.800 0.167 0.000 0.961 109 D HN 0.345 nan 8.370 nan 0.000 0.470 110 L N 0.704 121.849 121.223 -0.131 0.000 2.012 110 L HA -0.189 4.207 4.340 0.094 0.000 0.210 110 L C 2.271 179.078 176.870 -0.105 0.000 1.073 110 L CA 1.826 56.537 54.840 -0.215 0.000 0.748 110 L CB -0.202 41.650 42.059 -0.345 0.000 0.891 110 L HN -0.056 nan 8.230 nan 0.000 0.431 111 A N -0.500 122.328 122.820 0.013 0.000 1.898 111 A HA -0.276 4.100 4.320 0.094 0.000 0.216 111 A C 1.972 179.624 177.584 0.114 0.000 1.181 111 A CA 1.840 53.977 52.037 0.167 0.000 0.620 111 A CB -0.858 18.259 19.000 0.195 0.000 0.819 111 A HN 0.615 nan 8.150 nan 0.000 0.442 112 D N -0.458 119.959 120.400 0.029 0.000 2.123 112 D HA -0.142 4.554 4.640 0.094 0.000 0.196 112 D C 2.243 178.448 176.300 -0.159 0.000 0.992 112 D CA 1.629 55.631 54.000 0.003 0.000 0.833 112 D CB -0.188 40.676 40.800 0.107 0.000 0.954 112 D HN 0.342 nan 8.370 nan 0.000 0.455 113 S N -0.295 115.151 115.700 -0.424 0.000 2.359 113 S HA -0.197 4.330 4.470 0.094 0.000 0.223 113 S C 1.803 176.099 174.600 -0.506 0.000 1.039 113 S CA 1.412 59.045 58.200 -0.944 0.000 1.042 113 S CB -0.316 62.234 63.200 -1.084 0.000 0.915 113 S HN 0.204 nan 8.310 nan 0.000 0.439 114 E N 0.571 120.549 120.200 -0.371 0.000 2.118 114 E HA -0.165 4.242 4.350 0.094 0.000 0.195 114 E C 1.960 178.206 176.600 -0.590 0.000 0.992 114 E CA 1.250 57.390 56.400 -0.433 0.000 0.804 114 E CB -0.531 28.917 29.700 -0.420 0.000 0.741 114 E HN 0.613 nan 8.360 nan 0.000 0.458 115 M N 0.655 119.943 119.600 -0.520 0.000 2.086 115 M HA -0.143 4.393 4.480 0.094 0.000 0.261 115 M C 2.363 178.565 176.300 -0.163 0.000 1.067 115 M CA 1.659 56.737 55.300 -0.371 0.000 1.116 115 M CB -0.438 32.094 32.600 -0.114 0.000 1.348 115 M HN 0.000 nan 8.290 nan 0.000 0.407 116 S N -0.155 115.478 115.700 -0.111 0.000 2.359 116 S HA -0.191 4.335 4.470 0.094 0.000 0.224 116 S C 1.934 176.580 174.600 0.077 0.000 1.035 116 S CA 1.718 59.951 58.200 0.056 0.000 1.018 116 S CB -0.275 62.969 63.200 0.074 0.000 0.876 116 S HN 0.599 nan 8.310 nan 0.000 0.448 117 K N 0.287 120.643 120.400 -0.072 0.000 2.032 117 K HA -0.122 4.255 4.320 0.094 0.000 0.209 117 K C 2.130 178.721 176.600 -0.014 0.000 1.048 117 K CA 1.573 57.826 56.287 -0.056 0.000 0.927 117 K CB -0.495 31.923 32.500 -0.135 0.000 0.712 117 K HN 0.349 nan 8.250 nan 0.000 0.441 118 L N 0.383 121.564 121.223 -0.069 0.000 2.083 118 L HA -0.183 4.213 4.340 0.094 0.000 0.209 118 L C 2.237 179.163 176.870 0.094 0.000 1.083 118 L CA 1.501 56.322 54.840 -0.032 0.000 0.752 118 L CB -0.539 41.428 42.059 -0.154 0.000 0.899 118 L HN 0.145 nan 8.230 nan 0.000 0.433 119 Y N 0.352 120.676 120.300 0.040 0.000 2.114 119 Y HA -0.220 4.346 4.550 0.026 0.000 0.284 119 Y C 2.472 178.513 175.900 0.235 0.000 1.143 119 Y CA 2.045 60.263 58.100 0.197 0.000 1.135 119 Y CB -0.083 38.518 38.460 0.236 0.000 0.980 119 Y HN 0.229 nan 8.280 nan 0.000 0.499 120 E N 0.276 120.615 120.200 0.232 0.000 2.118 120 E HA -0.230 4.176 4.350 0.094 0.000 0.195 120 E C 2.303 178.914 176.600 0.018 0.000 0.992 120 E CA 0.937 57.404 56.400 0.112 0.000 0.804 120 E CB -0.393 29.389 29.700 0.137 0.000 0.741 120 E HN 0.414 nan 8.360 nan 0.000 0.458 121 R N 1.029 121.543 120.500 0.023 0.000 2.073 121 R HA -0.102 4.294 4.340 0.094 0.000 0.234 121 R C 2.252 178.520 176.300 -0.053 0.000 1.134 121 R CA 1.156 57.256 56.100 0.000 0.000 0.952 121 R CB -0.432 29.883 30.300 0.025 0.000 0.850 121 R HN 0.063 nan 8.270 nan 0.000 0.433 122 V N 1.825 121.689 119.914 -0.082 0.000 2.343 122 V HA -0.232 3.944 4.120 0.094 0.000 0.247 122 V C 2.643 178.420 176.094 -0.528 0.000 1.051 122 V CA 1.983 64.134 62.300 -0.249 0.000 1.036 122 V CB -0.568 31.144 31.823 -0.184 0.000 0.654 122 V HN 0.396 nan 8.190 nan 0.000 0.451 123 K N 0.295 120.411 120.400 -0.474 0.000 2.032 123 K HA -0.253 4.124 4.320 0.094 0.000 0.209 123 K C 2.230 178.703 176.600 -0.211 0.000 1.048 123 K CA 1.825 57.896 56.287 -0.360 0.000 0.927 123 K CB -0.127 32.358 32.500 -0.025 0.000 0.712 123 K HN 0.411 nan 8.250 nan 0.000 0.441 124 K N 0.241 120.562 120.400 -0.132 0.000 2.148 124 K HA -0.137 4.240 4.320 0.094 0.000 0.204 124 K C 2.310 178.855 176.600 -0.091 0.000 1.050 124 K CA 1.314 57.551 56.287 -0.084 0.000 0.942 124 K CB 0.013 32.489 32.500 -0.041 0.000 0.724 124 K HN 0.272 nan 8.250 nan 0.000 0.446 125 Q N 0.591 120.328 119.800 -0.106 0.000 2.050 125 Q HA -0.104 4.293 4.340 0.094 0.000 0.202 125 Q C 2.022 178.026 176.000 0.006 0.000 0.980 125 Q CA 1.223 57.006 55.803 -0.033 0.000 0.840 125 Q CB -0.057 28.636 28.738 -0.076 0.000 0.898 125 Q HN 0.295 nan 8.270 nan 0.000 0.424 126 L N -0.313 120.806 121.223 -0.173 0.000 2.376 126 L HA -0.083 4.314 4.340 0.094 0.000 0.219 126 L C 1.035 177.926 176.870 0.035 0.000 1.133 126 L CA 0.113 54.886 54.840 -0.111 0.000 0.816 126 L CB -0.199 41.662 42.059 -0.329 0.000 0.933 126 L HN 0.214 nan 8.230 nan 0.000 0.449 127 R N 0.124 120.581 120.500 -0.071 0.000 3.951 127 R HA -0.263 4.134 4.340 0.094 0.000 0.335 127 R C 0.991 177.279 176.300 -0.021 0.000 0.258 127 R CA 2.079 58.107 56.100 -0.120 0.000 1.115 127 R CB -1.268 28.799 30.300 -0.388 0.000 0.967 127 R HN 0.237 nan 8.270 nan 0.000 0.574 128 E N 1.345 121.560 120.200 0.026 0.000 2.548 128 E HA 0.162 4.568 4.350 0.094 0.000 0.206 128 E C 0.502 177.169 176.600 0.112 0.000 1.005 128 E CA -0.042 56.390 56.400 0.054 0.000 0.951 128 E CB 0.058 29.783 29.700 0.042 0.000 1.035 128 E HN 0.323 nan 8.360 nan 0.000 0.470 129 N N 0.825 119.643 118.700 0.196 0.000 2.336 129 N HA 0.127 4.924 4.740 0.094 0.000 0.189 129 N C 0.041 175.758 175.510 0.346 0.000 1.113 129 N CA 0.211 53.451 53.050 0.317 0.000 0.858 129 N CB 0.999 39.775 38.487 0.481 0.000 0.970 129 N HN 0.062 nan 8.380 nan 0.000 0.471 130 A N -0.205 122.779 122.820 0.273 0.000 2.606 130 A HA 0.658 5.034 4.320 0.094 0.000 0.293 130 A C -1.187 176.606 177.584 0.349 0.000 1.082 130 A CA -0.670 51.583 52.037 0.360 0.000 0.685 130 A CB 1.744 20.866 19.000 0.203 0.000 1.284 130 A HN 0.036 nan 8.150 nan 0.000 0.408 131 E N 0.401 120.863 120.200 0.437 0.000 2.277 131 E HA 0.431 4.838 4.350 0.094 0.000 0.266 131 E C -1.189 175.543 176.600 0.219 0.000 0.901 131 E CA -0.729 55.857 56.400 0.311 0.000 0.782 131 E CB 2.151 32.045 29.700 0.323 0.000 1.228 131 E HN 0.674 nan 8.360 nan 0.000 0.424 132 E N 1.829 122.078 120.200 0.083 0.000 2.194 132 E HA 0.000 4.407 4.350 0.094 0.000 0.284 132 E C -0.192 176.379 176.600 -0.048 0.000 1.035 132 E CA -0.202 56.130 56.400 -0.113 0.000 0.836 132 E CB 0.627 30.243 29.700 -0.140 0.000 1.070 132 E HN 0.488 nan 8.360 nan 0.000 0.401 133 D N 2.928 123.294 120.400 -0.056 0.000 2.347 133 D HA -0.013 4.684 4.640 0.094 0.000 0.213 133 D C 1.238 177.525 176.300 -0.023 0.000 0.985 133 D CA 0.672 54.665 54.000 -0.012 0.000 0.879 133 D CB 0.225 41.029 40.800 0.008 0.000 0.919 133 D HN 0.712 nan 8.370 nan 0.000 0.526 134 G N -0.228 108.534 108.800 -0.063 0.000 2.194 134 G HA2 -0.300 3.717 3.960 0.094 0.000 0.236 134 G HA3 -0.300 3.717 3.960 0.094 0.000 0.236 134 G C 1.049 175.954 174.900 0.008 0.000 0.987 134 G CA 0.754 45.804 45.100 -0.083 0.000 0.635 134 G HN 0.679 nan 8.290 nan 0.000 0.520 135 T N -2.250 112.340 114.554 0.060 0.000 3.054 135 T HA 0.502 4.908 4.350 0.094 0.000 0.255 135 T C 2.050 176.860 174.700 0.182 0.000 1.035 135 T CA 1.515 63.690 62.100 0.125 0.000 0.941 135 T CB 0.656 69.572 68.868 0.079 0.000 1.026 135 T HN 2.169 nan 8.240 nan 0.000 0.533 136 G N 0.302 109.233 108.800 0.219 0.000 2.179 136 G HA2 -0.204 3.812 3.960 0.094 0.000 0.220 136 G HA3 -0.204 3.812 3.960 0.094 0.000 0.220 136 G C 0.161 175.206 174.900 0.242 0.000 0.990 136 G CA -0.304 44.959 45.100 0.272 0.000 0.646 136 G HN 0.717 nan 8.290 nan 0.000 0.517 137 C N 0.329 119.687 119.300 0.097 0.000 2.351 137 C HA 0.820 5.337 4.460 0.094 0.000 0.359 137 C C 0.089 174.981 174.990 -0.163 0.000 1.193 137 C CA -0.677 58.389 59.018 0.079 0.000 2.270 137 C CB 0.337 28.145 27.740 0.113 0.000 2.369 137 C HN 0.285 nan 8.230 nan 0.000 0.553 138 F N 0.857 120.875 119.950 0.113 0.000 2.426 138 F HA 0.319 4.889 4.527 0.070 0.000 0.348 138 F C 0.573 176.377 175.800 0.007 0.000 1.124 138 F CA -0.351 57.679 58.000 0.049 0.000 1.008 138 F CB 0.739 39.737 39.000 -0.003 0.000 1.139 138 F HN 0.561 nan 8.300 nan 0.000 0.452 139 E N 4.505 124.787 120.200 0.138 0.000 2.166 139 E HA 0.236 4.643 4.350 0.094 0.000 0.279 139 E C -0.469 176.080 176.600 -0.086 0.000 1.095 139 E CA -0.134 56.237 56.400 -0.047 0.000 0.888 139 E CB 0.787 30.401 29.700 -0.145 0.000 1.041 139 E HN 0.474 nan 8.360 nan 0.000 0.414 140 I N 3.266 123.737 120.570 -0.165 0.000 2.371 140 I HA 0.036 4.263 4.170 0.094 0.000 0.290 140 I C 0.325 176.266 176.117 -0.293 0.000 1.028 140 I CA -0.192 60.995 61.300 -0.187 0.000 1.345 140 I CB 0.442 38.243 38.000 -0.332 0.000 1.407 140 I HN 0.553 nan 8.210 nan 0.000 0.501 141 F N 4.871 124.785 119.950 -0.061 0.000 2.660 141 F HA 0.136 4.716 4.527 0.090 0.000 0.297 141 F C 0.549 176.408 175.800 0.098 0.000 1.132 141 F CA -0.357 57.660 58.000 0.030 0.000 1.372 141 F CB -0.525 38.526 39.000 0.084 0.000 1.003 141 F HN 0.565 nan 8.300 nan 0.000 0.524 142 H N -2.886 116.260 119.070 0.127 0.000 3.016 142 H HA 0.351 4.963 4.556 0.093 0.000 0.362 142 H C -0.697 174.646 175.328 0.025 0.000 1.233 142 H CA -1.771 54.339 56.048 0.103 0.000 1.124 142 H CB 0.694 30.548 29.762 0.153 0.000 1.850 142 H HN -0.114 nan 8.280 nan 0.000 0.549 143 K N 1.411 121.926 120.400 0.191 0.000 2.419 143 K HA 0.204 4.580 4.320 0.094 0.000 0.282 143 K C -1.077 175.604 176.600 0.135 0.000 1.056 143 K CA -0.097 56.254 56.287 0.107 0.000 1.035 143 K CB -0.064 32.510 32.500 0.124 0.000 0.921 143 K HN 0.634 nan 8.250 nan 0.000 0.472 144 c N 7.257 125.832 118.600 -0.043 0.000 2.362 144 c HA 0.264 4.890 4.570 0.094 0.000 0.309 144 c C -0.387 173.679 174.090 -0.041 0.000 1.110 144 c CA -0.999 55.290 56.329 -0.067 0.000 1.485 144 c CB -0.946 41.421 42.510 -0.238 0.000 1.949 144 c HN 1.002 nan 8.230 nan 0.000 0.419 145 D N 2.796 123.202 120.400 0.009 0.000 2.414 145 D HA 0.103 4.799 4.640 0.094 0.000 0.259 145 D C 0.878 177.141 176.300 -0.063 0.000 1.269 145 D CA -0.175 53.822 54.000 -0.005 0.000 1.028 145 D CB 0.517 41.334 40.800 0.029 0.000 1.093 145 D HN 0.370 nan 8.370 nan 0.000 0.545 146 D N -0.907 119.457 120.400 -0.061 0.000 2.158 146 D HA -0.166 4.531 4.640 0.094 0.000 0.197 146 D C 1.948 178.187 176.300 -0.102 0.000 0.995 146 D CA 1.415 55.345 54.000 -0.115 0.000 0.846 146 D CB -0.102 40.675 40.800 -0.038 0.000 0.941 146 D HN 0.481 nan 8.370 nan 0.000 0.456 147 Q N -0.510 119.268 119.800 -0.037 0.000 2.083 147 Q HA -0.072 4.325 4.340 0.094 0.000 0.198 147 Q C 2.395 178.401 176.000 0.010 0.000 0.969 147 Q CA 0.971 56.768 55.803 -0.010 0.000 0.838 147 Q CB -0.225 28.524 28.738 0.017 0.000 0.900 147 Q HN 0.353 nan 8.270 nan 0.000 0.436 148 c N 0.420 119.043 118.600 0.038 0.000 2.413 148 c HA -0.160 4.467 4.570 0.094 0.000 0.276 148 c C 2.499 176.593 174.090 0.007 0.000 1.236 148 c CA 0.698 57.082 56.329 0.092 0.000 1.735 148 c CB -0.678 41.883 42.510 0.085 0.000 2.031 148 c HN 0.485 nan 8.230 nan 0.000 0.474 149 M N 0.716 120.240 119.600 -0.126 0.000 2.108 149 M HA -0.118 4.419 4.480 0.094 0.000 0.261 149 M C 2.002 178.172 176.300 -0.218 0.000 1.066 149 M CA 2.123 57.278 55.300 -0.242 0.000 1.107 149 M CB -1.776 30.521 32.600 -0.504 0.000 1.356 149 M HN 0.575 nan 8.290 nan 0.000 0.406 150 E N 1.005 121.107 120.200 -0.162 0.000 2.058 150 E HA -0.155 4.252 4.350 0.094 0.000 0.194 150 E C 1.957 178.501 176.600 -0.094 0.000 0.997 150 E CA 2.401 58.726 56.400 -0.124 0.000 0.801 150 E CB -0.258 29.400 29.700 -0.071 0.000 0.746 150 E HN 0.535 nan 8.360 nan 0.000 0.450 151 S N -0.230 115.461 115.700 -0.015 0.000 2.399 151 S HA -0.134 4.392 4.470 0.094 0.000 0.231 151 S C 2.128 176.759 174.600 0.053 0.000 1.022 151 S CA 1.201 59.436 58.200 0.057 0.000 0.983 151 S CB -0.623 62.671 63.200 0.156 0.000 0.803 151 S HN 0.376 nan 8.310 nan 0.000 0.480 152 I N 1.420 121.963 120.570 -0.045 0.000 2.252 152 I HA -0.119 4.107 4.170 0.094 0.000 0.245 152 I C 3.108 179.049 176.117 -0.293 0.000 1.102 152 I CA 1.130 62.315 61.300 -0.192 0.000 1.385 152 I CB -0.341 37.450 38.000 -0.347 0.000 1.064 152 I HN 0.238 nan 8.210 nan 0.000 0.414 153 R N 1.342 121.564 120.500 -0.463 0.000 2.073 153 R HA -0.140 4.256 4.340 0.094 0.000 0.234 153 R C 1.774 177.919 176.300 -0.258 0.000 1.134 153 R CA 1.698 57.370 56.100 -0.714 0.000 0.952 153 R CB -0.550 29.334 30.300 -0.694 0.000 0.850 153 R HN 0.487 nan 8.270 nan 0.000 0.433 154 N N 0.572 119.194 118.700 -0.130 0.000 2.314 154 N HA -0.111 4.686 4.740 0.094 0.000 0.200 154 N C -0.131 175.383 175.510 0.006 0.000 1.135 154 N CA 0.308 53.340 53.050 -0.030 0.000 0.835 154 N CB -0.035 38.440 38.487 -0.019 0.000 0.989 154 N HN 0.055 nan 8.380 nan 0.000 0.478 155 N N 0.023 118.725 118.700 0.005 0.000 2.776 155 N HA -0.146 4.651 4.740 0.094 0.000 0.249 155 N C 0.011 175.560 175.510 0.064 0.000 1.111 155 N CA 1.320 54.396 53.050 0.044 0.000 0.711 155 N CB -1.655 36.862 38.487 0.051 0.000 1.065 155 N HN 0.656 nan 8.380 nan 0.000 0.556 156 T N -4.545 110.052 114.554 0.073 0.000 3.044 156 T HA 0.107 4.513 4.350 0.094 0.000 0.260 156 T C 0.612 175.378 174.700 0.110 0.000 1.019 156 T CA -0.309 61.833 62.100 0.070 0.000 0.921 156 T CB -0.184 68.707 68.868 0.038 0.000 1.053 156 T HN 0.300 nan 8.240 nan 0.000 0.533 157 Y N 3.331 123.647 120.300 0.028 0.000 2.729 157 Y HA 0.272 4.880 4.550 0.097 0.000 0.331 157 Y C -0.124 175.836 175.900 0.101 0.000 1.208 157 Y CA -0.588 57.558 58.100 0.076 0.000 1.521 157 Y CB 0.184 38.675 38.460 0.052 0.000 1.233 157 Y HN 0.125 nan 8.280 nan 0.000 0.539 158 D N 4.801 125.005 120.400 -0.327 0.000 2.427 158 D HA 0.083 4.780 4.640 0.094 0.000 0.226 158 D C 0.703 176.710 176.300 -0.488 0.000 1.076 158 D CA -0.450 53.377 54.000 -0.288 0.000 0.849 158 D CB 0.242 40.894 40.800 -0.246 0.000 1.052 158 D HN 0.778 nan 8.370 nan 0.000 0.515 159 H N 0.936 119.844 119.070 -0.270 0.000 2.489 159 H HA -0.057 4.560 4.556 0.101 0.000 0.293 159 H C 1.158 176.433 175.328 -0.088 0.000 1.066 159 H CA 1.525 57.520 56.048 -0.088 0.000 1.305 159 H CB -0.077 29.786 29.762 0.168 0.000 1.386 159 H HN 0.247 nan 8.280 nan 0.000 0.551 160 T N 0.298 114.378 114.554 -0.791 0.000 2.833 160 T HA -0.242 4.164 4.350 0.094 0.000 0.269 160 T C 1.850 176.310 174.700 -0.399 0.000 1.054 160 T CA 1.514 63.271 62.100 -0.573 0.000 1.135 160 T CB -0.229 68.348 68.868 -0.485 0.000 0.869 160 T HN 0.556 nan 8.240 nan 0.000 0.466 161 Q N -0.348 119.143 119.800 -0.515 0.000 2.170 161 Q HA -0.126 4.271 4.340 0.094 0.000 0.203 161 Q C 0.828 176.369 176.000 -0.766 0.000 0.976 161 Q CA 1.462 56.836 55.803 -0.716 0.000 0.858 161 Q CB -0.009 28.087 28.738 -1.071 0.000 0.907 161 Q HN 0.699 nan 8.270 nan 0.000 0.433 162 Y N -2.015 118.091 120.300 -0.323 0.000 2.500 162 Y HA 0.278 4.885 4.550 0.094 0.000 0.246 162 Y C 1.683 177.497 175.900 -0.144 0.000 1.146 162 Y CA -0.468 57.419 58.100 -0.356 0.000 1.230 162 Y CB 0.263 38.189 38.460 -0.890 0.000 1.214 162 Y HN -0.032 nan 8.280 nan 0.000 0.526 163 R N 0.450 120.968 120.500 0.030 0.000 2.080 163 R HA -0.150 4.246 4.340 0.094 0.000 0.236 163 R C 1.628 177.973 176.300 0.075 0.000 1.137 163 R CA 2.352 58.507 56.100 0.091 0.000 0.943 163 R CB -0.308 30.030 30.300 0.063 0.000 0.846 163 R HN 0.213 nan 8.270 nan 0.000 0.431 164 T N 0.428 114.999 114.554 0.029 0.000 2.684 164 T HA -0.201 4.206 4.350 0.094 0.000 0.267 164 T C 1.599 176.337 174.700 0.064 0.000 1.036 164 T CA 1.678 63.797 62.100 0.031 0.000 1.148 164 T CB -0.247 68.622 68.868 0.001 0.000 0.863 164 T HN 0.448 nan 8.240 nan 0.000 0.436 165 E N 0.609 120.861 120.200 0.087 0.000 2.110 165 E HA -0.127 4.280 4.350 0.094 0.000 0.193 165 E C 2.316 179.028 176.600 0.186 0.000 0.988 165 E CA 1.156 57.637 56.400 0.136 0.000 0.804 165 E CB -0.032 29.772 29.700 0.174 0.000 0.745 165 E HN 0.363 nan 8.360 nan 0.000 0.458 166 S N 0.711 116.542 115.700 0.219 0.000 2.345 166 S HA -0.110 4.416 4.470 0.094 0.000 0.220 166 S C 1.973 176.648 174.600 0.126 0.000 1.031 166 S CA 0.997 59.355 58.200 0.263 0.000 0.996 166 S CB -0.228 63.159 63.200 0.312 0.000 0.882 166 S HN 0.274 nan 8.310 nan 0.000 0.445 167 L N 1.256 122.525 121.223 0.077 0.000 2.131 167 L HA -0.147 4.250 4.340 0.094 0.000 0.210 167 L C 2.654 179.533 176.870 0.015 0.000 1.092 167 L CA 1.080 55.929 54.840 0.015 0.000 0.759 167 L CB -0.555 41.517 42.059 0.022 0.000 0.903 167 L HN 0.345 nan 8.230 nan 0.000 0.435 168 Q N -0.215 119.616 119.800 0.051 0.000 2.119 168 Q HA -0.148 4.249 4.340 0.094 0.000 0.201 168 Q C 1.903 177.946 176.000 0.071 0.000 0.972 168 Q CA 1.268 57.104 55.803 0.055 0.000 0.847 168 Q CB 0.013 28.791 28.738 0.066 0.000 0.903 168 Q HN 0.520 nan 8.270 nan 0.000 0.433 169 N N -0.246 118.525 118.700 0.118 0.000 2.376 169 N HA -0.011 4.786 4.740 0.094 0.000 0.177 169 N C 1.492 177.068 175.510 0.110 0.000 1.024 169 N CA 0.586 53.754 53.050 0.198 0.000 0.893 169 N CB 0.121 38.827 38.487 0.365 0.000 0.980 169 N HN 0.179 nan 8.380 nan 0.000 0.439 170 R N 0.569 120.978 120.500 -0.151 0.000 2.052 170 R HA 0.116 4.513 4.340 0.094 0.000 0.226 170 R C 0.307 176.492 176.300 -0.191 0.000 1.145 170 R CA 0.591 56.415 56.100 -0.461 0.000 0.952 170 R CB -0.310 29.640 30.300 -0.583 0.000 0.847 170 R HN 0.077 nan 8.270 nan 0.000 0.431 171 I N 2.545 123.051 120.570 -0.106 0.000 2.278 171 I HA 0.013 4.240 4.170 0.094 0.000 0.300 171 I C 0.373 176.481 176.117 -0.015 0.000 1.174 171 I CA 0.623 61.892 61.300 -0.052 0.000 1.347 171 I CB 0.475 38.453 38.000 -0.036 0.000 1.473 171 I HN -0.010 nan 8.210 nan 0.000 0.595 172 Q N 6.677 126.476 119.800 -0.003 0.000 2.823 172 Q HA 0.421 4.817 4.340 0.094 0.000 0.370 172 Q C -0.298 175.712 176.000 0.016 0.000 1.110 172 Q CA -0.164 55.651 55.803 0.020 0.000 0.990 172 Q CB 0.168 28.932 28.738 0.042 0.000 1.383 172 Q HN 0.731 nan 8.270 nan 0.000 0.430 173 I N -4.619 115.956 120.570 0.009 0.000 3.279 173 I HA 0.546 4.773 4.170 0.094 0.000 0.315 173 I C -0.782 175.340 176.117 0.008 0.000 1.187 173 I CA -1.476 59.829 61.300 0.009 0.000 0.953 173 I CB 1.894 39.897 38.000 0.005 0.000 1.279 173 I HN -0.234 nan 8.210 nan 0.000 0.465 174 D N 1.763 122.167 120.400 0.008 0.000 2.308 174 D HA 0.328 5.025 4.640 0.094 0.000 0.251 174 D C -0.860 175.443 176.300 0.005 0.000 1.127 174 D CA 0.262 54.266 54.000 0.007 0.000 0.876 174 D CB 1.189 41.993 40.800 0.007 0.000 1.176 174 D HN 0.572 nan 8.370 nan 0.000 0.446 175 S N 2.236 117.939 115.700 0.004 0.000 2.420 175 S HA 0.686 5.213 4.470 0.094 0.000 0.313 175 S C 0.284 174.885 174.600 0.003 0.000 1.079 175 S CA -0.744 57.458 58.200 0.003 0.000 1.104 175 S CB 1.339 64.541 63.200 0.002 0.000 0.969 175 S HN 0.543 nan 8.310 nan 0.000 0.471 176 G N 0.000 108.801 108.800 0.002 0.000 5.446 176 G HA2 0.000 4.017 3.960 0.094 0.000 0.244 176 G HA3 0.000 4.017 3.960 0.094 0.000 0.244 176 G CA 0.000 45.101 45.100 0.002 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925