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 1s5u_1_D DATA FIRST_RESID 4 DATA SEQUENCE TLFRWPVRVY YEDTDAGGVV YHASYVAFYE RARTEMLRHH HFSQQALMAE DATA SEQUENCE RVAFVVRKMT VEYYAPARLD DMLEIQTEIT SMRGTSLVFT QRIVNAENTL DATA SEQUENCE LNEAEVLVVC VDPLKMKPRA LPKSIVAEF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.819 174.700 0.199 0.000 1.109 4 T CA 0.000 62.208 62.100 0.180 0.000 1.349 4 T CB 0.000 69.006 68.868 0.230 0.000 0.612 5 L N 3.762 125.090 121.223 0.175 0.000 2.257 5 L HA 0.763 5.093 4.340 -0.017 0.000 0.290 5 L C -0.829 176.174 176.870 0.221 0.000 1.044 5 L CA -0.645 54.300 54.840 0.175 0.000 0.810 5 L CB 0.173 42.295 42.059 0.105 0.000 1.193 5 L HN 0.550 nan 8.230 nan 0.000 0.425 6 F N 5.506 125.533 119.950 0.129 0.000 2.408 6 F HA 0.571 5.088 4.527 -0.017 0.000 0.344 6 F C 0.035 175.907 175.800 0.121 0.000 1.112 6 F CA -0.356 57.713 58.000 0.115 0.000 1.096 6 F CB 0.590 39.688 39.000 0.162 0.000 1.129 6 F HN 0.470 nan 8.300 nan 0.000 0.486 7 R N 5.804 125.932 120.500 -0.620 0.000 2.445 7 R HA 0.271 4.600 4.340 -0.017 0.000 0.308 7 R C -1.467 174.552 176.300 -0.469 0.000 0.961 7 R CA -0.716 55.159 56.100 -0.374 0.000 0.862 7 R CB 1.811 31.963 30.300 -0.246 0.000 1.144 7 R HN 0.773 nan 8.270 nan 0.000 0.447 8 W N 6.356 127.458 121.300 -0.331 0.000 2.715 8 W HA 0.334 4.983 4.660 -0.018 0.000 0.331 8 W C -2.830 173.608 176.519 -0.135 0.000 1.031 8 W CA -2.225 54.999 57.345 -0.202 0.000 1.237 8 W CB 2.157 31.633 29.460 0.027 0.000 1.378 8 W HN 0.413 nan 8.180 nan 0.000 0.454 9 P HA 0.290 nan 4.420 nan 0.000 0.279 9 P C -1.210 175.652 177.300 -0.731 0.000 1.239 9 P CA -0.003 62.722 63.100 -0.626 0.000 0.789 9 P CB 2.611 33.982 31.700 -0.548 0.000 0.933 10 V N 3.319 122.953 119.914 -0.468 0.000 2.668 10 V HA 0.371 4.480 4.120 -0.017 0.000 0.304 10 V C 0.155 175.989 176.094 -0.433 0.000 1.071 10 V CA -0.752 61.269 62.300 -0.466 0.000 0.894 10 V CB 2.056 33.502 31.823 -0.628 0.000 1.008 10 V HN 0.544 nan 8.190 nan 0.000 0.425 11 R N 3.398 123.660 120.500 -0.397 0.000 2.349 11 R HA 0.670 5.000 4.340 -0.017 0.000 0.299 11 R C -1.099 174.857 176.300 -0.574 0.000 1.027 11 R CA -0.241 55.570 56.100 -0.481 0.000 0.958 11 R CB 1.598 31.560 30.300 -0.564 0.000 1.047 11 R HN 0.487 nan 8.270 nan 0.000 0.468 12 V N 6.238 125.875 119.914 -0.462 0.000 2.432 12 V HA 0.294 4.404 4.120 -0.017 0.000 0.271 12 V C -0.564 175.293 176.094 -0.395 0.000 1.046 12 V CA -0.145 61.999 62.300 -0.260 0.000 0.945 12 V CB 0.310 32.077 31.823 -0.093 0.000 0.992 12 V HN 0.651 nan 8.190 nan 0.000 0.471 13 Y N 2.552 122.862 120.300 0.018 0.000 2.631 13 Y HA 0.382 4.922 4.550 -0.018 0.000 0.328 13 Y C 1.001 176.914 175.900 0.022 0.000 1.118 13 Y CA -0.850 57.248 58.100 -0.003 0.000 1.206 13 Y CB 0.737 39.229 38.460 0.054 0.000 1.337 13 Y HN 0.484 nan 8.280 nan 0.000 0.515 14 Y N 0.557 120.983 120.300 0.209 0.000 2.151 14 Y HA -0.308 4.231 4.550 -0.018 0.000 0.284 14 Y C 2.298 178.247 175.900 0.082 0.000 1.166 14 Y CA 1.902 60.066 58.100 0.106 0.000 1.163 14 Y CB 0.062 38.567 38.460 0.075 0.000 0.974 14 Y HN 0.702 nan 8.280 nan 0.000 0.511 15 E N -0.399 119.962 120.200 0.268 0.000 2.267 15 E HA -0.217 4.122 4.350 -0.017 0.000 0.197 15 E C 0.839 177.509 176.600 0.116 0.000 0.998 15 E CA 1.573 58.063 56.400 0.149 0.000 0.830 15 E CB -0.257 29.516 29.700 0.122 0.000 0.751 15 E HN 0.521 nan 8.360 nan 0.000 0.491 16 D N 1.377 121.870 120.400 0.156 0.000 2.346 16 D HA -0.024 4.606 4.640 -0.017 0.000 0.206 16 D C 0.997 177.321 176.300 0.040 0.000 1.001 16 D CA 1.087 55.142 54.000 0.091 0.000 0.871 16 D CB 0.288 41.209 40.800 0.201 0.000 0.943 16 D HN 0.316 nan 8.370 nan 0.000 0.518 17 T N -0.164 114.435 114.554 0.075 0.000 2.881 17 T HA 0.424 4.763 4.350 -0.017 0.000 0.278 17 T C -0.210 174.526 174.700 0.060 0.000 0.982 17 T CA -0.809 61.332 62.100 0.068 0.000 0.989 17 T CB 2.128 71.044 68.868 0.080 0.000 1.058 17 T HN -0.057 nan 8.240 nan 0.000 0.529 18 D N -0.925 119.515 120.400 0.066 0.000 2.614 18 D HA 0.560 5.189 4.640 -0.017 0.000 0.264 18 D C 1.212 177.540 176.300 0.048 0.000 1.092 18 D CA -0.601 53.417 54.000 0.031 0.000 1.071 18 D CB 0.766 41.591 40.800 0.041 0.000 1.443 18 D HN 0.603 nan 8.370 nan 0.000 0.528 19 A N -0.274 122.562 122.820 0.026 0.000 2.139 19 A HA 0.055 4.364 4.320 -0.017 0.000 0.221 19 A C 1.932 179.541 177.584 0.042 0.000 1.159 19 A CA 1.859 53.915 52.037 0.031 0.000 0.662 19 A CB -1.473 17.535 19.000 0.013 0.000 0.796 19 A HN 0.683 nan 8.150 nan 0.000 0.463 20 G N -1.934 106.898 108.800 0.052 0.000 2.679 20 G HA2 0.306 4.255 3.960 -0.017 0.000 0.212 20 G HA3 0.306 4.255 3.960 -0.017 0.000 0.212 20 G C 1.242 176.173 174.900 0.052 0.000 1.137 20 G CA 0.622 45.753 45.100 0.051 0.000 0.787 20 G HN 1.663 nan 8.290 nan 0.000 0.534 21 G N -1.663 107.172 108.800 0.058 0.000 2.157 21 G HA2 -0.079 3.871 3.960 -0.017 0.000 0.248 21 G HA3 -0.079 3.871 3.960 -0.017 0.000 0.248 21 G C 0.335 175.267 174.900 0.052 0.000 0.979 21 G CA 0.782 45.914 45.100 0.054 0.000 0.650 21 G HN 1.575 nan 8.290 nan 0.000 0.529 22 V N -3.356 116.597 119.914 0.064 0.000 3.156 22 V HA 0.895 5.004 4.120 -0.017 0.000 0.311 22 V C 0.789 176.924 176.094 0.068 0.000 1.208 22 V CA -1.076 61.267 62.300 0.072 0.000 1.063 22 V CB 1.682 33.562 31.823 0.094 0.000 1.098 22 V HN 0.605 nan 8.190 nan 0.000 0.452 23 V N 1.532 121.476 119.914 0.050 0.000 2.585 23 V HA 0.110 4.220 4.120 -0.017 0.000 0.296 23 V C -0.017 176.041 176.094 -0.060 0.000 1.035 23 V CA 0.105 62.357 62.300 -0.079 0.000 1.084 23 V CB 0.279 31.907 31.823 -0.326 0.000 0.953 23 V HN 0.839 nan 8.190 nan 0.000 0.483 24 Y N 6.183 126.365 120.300 -0.197 0.000 2.526 24 Y HA 0.040 4.579 4.550 -0.018 0.000 0.330 24 Y C 1.913 177.697 175.900 -0.193 0.000 1.156 24 Y CA -0.459 57.561 58.100 -0.134 0.000 1.419 24 Y CB 0.360 38.730 38.460 -0.149 0.000 1.250 24 Y HN 0.833 nan 8.280 nan 0.000 0.540 25 H N 3.935 122.670 119.070 -0.558 0.000 2.422 25 H HA -0.168 4.378 4.556 -0.017 0.000 0.298 25 H C 1.536 176.713 175.328 -0.253 0.000 1.098 25 H CA 1.519 57.363 56.048 -0.341 0.000 1.315 25 H CB -0.762 28.641 29.762 -0.598 0.000 1.382 25 H HN 0.668 nan 8.280 nan 0.000 0.523 26 A N 0.900 123.069 122.820 -1.086 0.000 2.066 26 A HA -0.049 4.261 4.320 -0.017 0.000 0.218 26 A C 2.617 180.029 177.584 -0.286 0.000 1.157 26 A CA 1.041 52.749 52.037 -0.548 0.000 0.670 26 A CB -0.469 18.247 19.000 -0.473 0.000 0.804 26 A HN 0.480 nan 8.150 nan 0.000 0.453 27 S N -0.961 114.513 115.700 -0.376 0.000 2.399 27 S HA -0.139 4.321 4.470 -0.017 0.000 0.231 27 S C 1.674 175.689 174.600 -0.975 0.000 1.022 27 S CA 1.364 59.202 58.200 -0.603 0.000 0.983 27 S CB -0.526 62.270 63.200 -0.672 0.000 0.803 27 S HN 0.700 nan 8.310 nan 0.000 0.480 28 Y N 1.342 121.316 120.300 -0.542 0.000 2.224 28 Y HA -0.071 4.469 4.550 -0.018 0.000 0.289 28 Y C 2.446 178.252 175.900 -0.157 0.000 1.146 28 Y CA 0.148 58.011 58.100 -0.395 0.000 1.182 28 Y CB -1.020 37.429 38.460 -0.018 0.000 0.983 28 Y HN 0.048 nan 8.280 nan 0.000 0.524 29 V N -0.226 119.775 119.914 0.144 0.000 2.343 29 V HA -0.336 3.773 4.120 -0.017 0.000 0.247 29 V C 2.502 178.686 176.094 0.150 0.000 1.051 29 V CA 1.749 64.183 62.300 0.224 0.000 1.036 29 V CB -1.362 30.532 31.823 0.118 0.000 0.654 29 V HN 0.458 nan 8.190 nan 0.000 0.451 30 A N -0.282 122.546 122.820 0.015 0.000 1.898 30 A HA -0.138 4.171 4.320 -0.017 0.000 0.216 30 A C 2.035 179.756 177.584 0.229 0.000 1.181 30 A CA 1.539 53.621 52.037 0.074 0.000 0.620 30 A CB -0.620 18.392 19.000 0.021 0.000 0.819 30 A HN 0.432 nan 8.150 nan 0.000 0.442 31 F N -0.974 119.016 119.950 0.066 0.000 2.126 31 F HA -0.160 4.356 4.527 -0.018 0.000 0.299 31 F C 2.229 178.062 175.800 0.055 0.000 1.096 31 F CA 0.616 58.646 58.000 0.051 0.000 1.255 31 F CB -1.596 37.392 39.000 -0.020 0.000 0.997 31 F HN 0.360 nan 8.300 nan 0.000 0.479 32 Y N -0.049 120.425 120.300 0.289 0.000 2.224 32 Y HA -0.213 4.326 4.550 -0.018 0.000 0.289 32 Y C 2.613 178.530 175.900 0.029 0.000 1.146 32 Y CA 1.273 59.455 58.100 0.137 0.000 1.182 32 Y CB -0.246 38.258 38.460 0.073 0.000 0.983 32 Y HN -0.005 nan 8.280 nan 0.000 0.524 33 E N 1.113 121.424 120.200 0.185 0.000 2.072 33 E HA -0.188 4.151 4.350 -0.017 0.000 0.191 33 E C 2.028 178.628 176.600 -0.001 0.000 0.985 33 E CA 1.141 57.566 56.400 0.043 0.000 0.801 33 E CB -0.060 29.670 29.700 0.050 0.000 0.750 33 E HN 0.467 nan 8.360 nan 0.000 0.452 34 R N 0.130 120.665 120.500 0.058 0.000 2.081 34 R HA -0.083 4.246 4.340 -0.017 0.000 0.235 34 R C 2.488 178.648 176.300 -0.232 0.000 1.131 34 R CA 1.326 57.401 56.100 -0.042 0.000 0.960 34 R CB -0.414 29.944 30.300 0.096 0.000 0.856 34 R HN 0.136 nan 8.270 nan 0.000 0.436 35 A N 1.371 124.144 122.820 -0.077 0.000 1.902 35 A HA -0.159 4.151 4.320 -0.017 0.000 0.217 35 A C 2.105 179.646 177.584 -0.071 0.000 1.181 35 A CA 1.165 53.182 52.037 -0.034 0.000 0.623 35 A CB -0.337 18.809 19.000 0.243 0.000 0.818 35 A HN 0.213 nan 8.150 nan 0.000 0.443 36 R N -1.049 119.361 120.500 -0.150 0.000 2.075 36 R HA -0.082 4.248 4.340 -0.017 0.000 0.232 36 R C 2.277 178.426 176.300 -0.253 0.000 1.126 36 R CA 1.757 57.660 56.100 -0.329 0.000 0.963 36 R CB -0.805 29.102 30.300 -0.654 0.000 0.858 36 R HN 0.507 nan 8.270 nan 0.000 0.435 37 T N 1.192 115.618 114.554 -0.213 0.000 2.684 37 T HA -0.119 4.221 4.350 -0.017 0.000 0.267 37 T C 1.576 176.145 174.700 -0.217 0.000 1.036 37 T CA 1.218 63.221 62.100 -0.160 0.000 1.148 37 T CB -0.074 68.716 68.868 -0.130 0.000 0.863 37 T HN 0.232 nan 8.240 nan 0.000 0.436 38 E N 0.780 120.755 120.200 -0.375 0.000 2.152 38 E HA -0.022 4.317 4.350 -0.017 0.000 0.192 38 E C 2.069 178.294 176.600 -0.624 0.000 0.983 38 E CA 0.540 56.653 56.400 -0.478 0.000 0.818 38 E CB -0.376 28.779 29.700 -0.907 0.000 0.758 38 E HN 0.530 nan 8.360 nan 0.000 0.467 39 M N 0.375 119.545 119.600 -0.717 0.000 2.086 39 M HA -0.143 4.327 4.480 -0.017 0.000 0.261 39 M C 2.101 178.287 176.300 -0.190 0.000 1.067 39 M CA 1.308 56.038 55.300 -0.950 0.000 1.116 39 M CB -0.042 32.369 32.600 -0.316 0.000 1.348 39 M HN 0.040 nan 8.290 nan 0.000 0.407 40 L N -0.262 120.950 121.223 -0.018 0.000 2.046 40 L HA -0.215 4.115 4.340 -0.017 0.000 0.208 40 L C 2.810 179.815 176.870 0.225 0.000 1.077 40 L CA 1.438 56.426 54.840 0.246 0.000 0.747 40 L CB -0.794 41.388 42.059 0.204 0.000 0.896 40 L HN 0.413 nan 8.230 nan 0.000 0.432 41 R N -0.541 119.980 120.500 0.035 0.000 2.096 41 R HA -0.252 4.078 4.340 -0.017 0.000 0.235 41 R C 2.391 178.647 176.300 -0.075 0.000 1.127 41 R CA 1.782 57.883 56.100 0.001 0.000 0.968 41 R CB -0.329 29.948 30.300 -0.038 0.000 0.861 41 R HN 0.362 nan 8.270 nan 0.000 0.440 42 H N -0.394 118.549 119.070 -0.211 0.000 2.457 42 H HA -0.125 4.422 4.556 -0.015 0.000 0.297 42 H C 0.644 175.671 175.328 -0.501 0.000 1.092 42 H CA 2.092 57.967 56.048 -0.287 0.000 1.309 42 H CB -0.078 29.511 29.762 -0.289 0.000 1.382 42 H HN 0.370 nan 8.280 nan 0.000 0.535 43 H N -0.541 118.348 119.070 -0.301 0.000 2.505 43 H HA 0.168 4.713 4.556 -0.018 0.000 0.289 43 H C 0.110 175.129 175.328 -0.515 0.000 1.052 43 H CA 0.556 56.370 56.048 -0.391 0.000 1.156 43 H CB 0.036 29.728 29.762 -0.116 0.000 1.507 43 H HN 0.423 nan 8.280 nan 0.000 0.548 44 H N -2.008 116.914 119.070 -0.247 0.000 3.257 44 H HA -0.180 4.373 4.556 -0.005 0.000 0.222 44 H C -0.638 174.484 175.328 -0.343 0.000 1.143 44 H CA 0.623 56.485 56.048 -0.310 0.000 1.152 44 H CB -2.102 27.427 29.762 -0.388 0.000 1.188 44 H HN 0.308 nan 8.280 nan 0.000 0.315 45 F N 2.543 122.584 119.950 0.152 0.000 2.509 45 F HA 0.256 4.777 4.527 -0.010 0.000 0.344 45 F C 1.184 177.055 175.800 0.118 0.000 1.197 45 F CA -0.028 58.068 58.000 0.160 0.000 1.294 45 F CB 0.265 39.401 39.000 0.226 0.000 1.643 45 F HN 0.031 nan 8.300 nan 0.000 0.596 46 S N -0.146 115.674 115.700 0.199 0.000 2.617 46 S HA 0.103 4.563 4.470 -0.017 0.000 0.259 46 S C 1.330 176.019 174.600 0.148 0.000 1.301 46 S CA -0.777 57.504 58.200 0.134 0.000 0.984 46 S CB 0.941 64.195 63.200 0.090 0.000 0.954 46 S HN 0.428 nan 8.310 nan 0.000 0.572 47 Q N 0.523 120.385 119.800 0.103 0.000 2.124 47 Q HA -0.199 4.130 4.340 -0.017 0.000 0.202 47 Q C 2.262 178.310 176.000 0.080 0.000 0.977 47 Q CA 1.955 57.812 55.803 0.090 0.000 0.850 47 Q CB -0.755 28.020 28.738 0.061 0.000 0.901 47 Q HN 0.963 nan 8.270 nan 0.000 0.429 48 Q N 0.071 119.914 119.800 0.072 0.000 2.084 48 Q HA -0.134 4.195 4.340 -0.017 0.000 0.202 48 Q C 1.900 177.945 176.000 0.074 0.000 0.978 48 Q CA 1.596 57.434 55.803 0.060 0.000 0.844 48 Q CB -0.074 28.693 28.738 0.049 0.000 0.898 48 Q HN 0.328 nan 8.270 nan 0.000 0.426 49 A N 0.790 123.673 122.820 0.105 0.000 1.930 49 A HA -0.118 4.192 4.320 -0.017 0.000 0.217 49 A C 2.063 179.750 177.584 0.171 0.000 1.175 49 A CA 1.158 53.277 52.037 0.138 0.000 0.627 49 A CB -0.586 18.517 19.000 0.171 0.000 0.815 49 A HN 0.452 nan 8.150 nan 0.000 0.443 50 L N -1.832 119.494 121.223 0.172 0.000 2.056 50 L HA -0.154 4.176 4.340 -0.017 0.000 0.207 50 L C 2.708 179.596 176.870 0.031 0.000 1.078 50 L CA 1.572 56.477 54.840 0.108 0.000 0.749 50 L CB -0.446 41.664 42.059 0.086 0.000 0.901 50 L HN 0.438 nan 8.230 nan 0.000 0.433 51 M N 0.348 119.967 119.600 0.032 0.000 2.159 51 M HA -0.117 4.353 4.480 -0.017 0.000 0.263 51 M C 2.215 178.524 176.300 0.014 0.000 1.063 51 M CA 1.925 57.231 55.300 0.009 0.000 1.110 51 M CB -0.453 32.157 32.600 0.015 0.000 1.374 51 M HN 0.175 nan 8.290 nan 0.000 0.411 52 A N -0.610 122.230 122.820 0.034 0.000 2.015 52 A HA -0.090 4.219 4.320 -0.017 0.000 0.219 52 A C 1.900 179.503 177.584 0.032 0.000 1.163 52 A CA 1.478 53.534 52.037 0.033 0.000 0.646 52 A CB -0.638 18.388 19.000 0.043 0.000 0.806 52 A HN 0.571 nan 8.150 nan 0.000 0.448 53 E N -1.115 119.108 120.200 0.039 0.000 2.489 53 E HA -0.003 4.336 4.350 -0.017 0.000 0.193 53 E C 0.317 176.910 176.600 -0.012 0.000 1.057 53 E CA 0.074 56.491 56.400 0.029 0.000 0.866 53 E CB -0.060 29.670 29.700 0.050 0.000 0.916 53 E HN 0.566 nan 8.360 nan 0.000 0.500 54 R N 0.186 120.673 120.500 -0.021 0.000 3.418 54 R HA -0.161 4.168 4.340 -0.017 0.000 0.274 54 R C -0.706 175.546 176.300 -0.081 0.000 1.108 54 R CA 0.583 56.658 56.100 -0.040 0.000 0.741 54 R CB -1.978 28.304 30.300 -0.029 0.000 1.223 54 R HN 0.114 nan 8.270 nan 0.000 0.434 55 V N -3.404 116.436 119.914 -0.123 0.000 3.078 55 V HA 1.022 5.132 4.120 -0.017 0.000 0.311 55 V C -0.567 175.351 176.094 -0.294 0.000 1.138 55 V CA -0.260 61.901 62.300 -0.233 0.000 1.007 55 V CB 2.317 33.940 31.823 -0.333 0.000 1.045 55 V HN 0.352 nan 8.190 nan 0.000 0.432 56 A N 1.874 124.463 122.820 -0.385 0.000 2.556 56 A HA 0.946 5.255 4.320 -0.017 0.000 0.294 56 A C -1.693 175.621 177.584 -0.450 0.000 1.091 56 A CA -0.482 51.363 52.037 -0.321 0.000 0.704 56 A CB 1.770 20.692 19.000 -0.130 0.000 1.300 56 A HN 0.918 nan 8.150 nan 0.000 0.406 57 F N 0.772 120.719 119.950 -0.006 0.000 2.467 57 F HA 0.569 5.085 4.527 -0.019 0.000 0.336 57 F C 0.313 176.108 175.800 -0.007 0.000 1.123 57 F CA -0.606 57.392 58.000 -0.004 0.000 0.964 57 F CB 2.310 41.312 39.000 0.003 0.000 1.136 57 F HN 0.525 nan 8.300 nan 0.000 0.447 58 V N 1.022 121.048 119.914 0.186 0.000 2.680 58 V HA 0.710 4.819 4.120 -0.017 0.000 0.309 58 V C -0.637 175.509 176.094 0.087 0.000 1.052 58 V CA -1.089 61.271 62.300 0.099 0.000 0.908 58 V CB 1.360 33.216 31.823 0.055 0.000 1.001 58 V HN 0.413 nan 8.190 nan 0.000 0.431 59 V N 4.357 124.301 119.914 0.050 0.000 2.521 59 V HA 0.316 4.425 4.120 -0.017 0.000 0.286 59 V C 1.274 177.386 176.094 0.029 0.000 1.034 59 V CA 0.176 62.494 62.300 0.031 0.000 1.045 59 V CB 0.718 32.546 31.823 0.009 0.000 0.974 59 V HN 1.075 nan 8.190 nan 0.000 0.480 60 R N 4.023 124.540 120.500 0.029 0.000 2.195 60 R HA 0.279 4.608 4.340 -0.017 0.000 0.197 60 R C 0.532 176.839 176.300 0.012 0.000 0.990 60 R CA 0.841 56.954 56.100 0.021 0.000 1.048 60 R CB 0.260 30.575 30.300 0.024 0.000 0.997 60 R HN 0.653 nan 8.270 nan 0.000 0.502 61 K N -0.019 120.385 120.400 0.007 0.000 2.550 61 K HA 0.339 4.649 4.320 -0.017 0.000 0.252 61 K C -1.899 174.694 176.600 -0.013 0.000 0.943 61 K CA -0.548 55.738 56.287 -0.002 0.000 0.806 61 K CB 1.424 33.922 32.500 -0.004 0.000 1.289 61 K HN 0.085 nan 8.250 nan 0.000 0.435 62 M N 2.780 122.369 119.600 -0.019 0.000 2.378 62 M HA 0.407 4.877 4.480 -0.017 0.000 0.289 62 M C -1.707 174.566 176.300 -0.046 0.000 1.136 62 M CA -0.230 55.045 55.300 -0.042 0.000 0.917 62 M CB 2.596 35.171 32.600 -0.041 0.000 1.669 62 M HN 0.594 nan 8.290 nan 0.000 0.461 63 T N 3.479 117.986 114.554 -0.079 0.000 2.848 63 T HA 0.712 5.051 4.350 -0.017 0.000 0.285 63 T C -1.307 173.304 174.700 -0.149 0.000 0.995 63 T CA -0.519 61.532 62.100 -0.082 0.000 0.970 63 T CB 1.801 70.627 68.868 -0.069 0.000 0.976 63 T HN 0.466 nan 8.240 nan 0.000 0.441 64 V N 2.782 122.600 119.914 -0.160 0.000 2.588 64 V HA 0.544 4.654 4.120 -0.017 0.000 0.304 64 V C -0.358 175.482 176.094 -0.422 0.000 1.042 64 V CA -0.876 61.226 62.300 -0.330 0.000 0.877 64 V CB 1.969 33.567 31.823 -0.374 0.000 0.996 64 V HN 0.889 nan 8.190 nan 0.000 0.425 65 E N 2.935 122.833 120.200 -0.504 0.000 2.176 65 E HA 0.552 4.891 4.350 -0.017 0.000 0.267 65 E C -1.832 174.270 176.600 -0.830 0.000 0.893 65 E CA -0.528 55.557 56.400 -0.524 0.000 0.761 65 E CB 1.289 30.759 29.700 -0.384 0.000 1.133 65 E HN 0.610 nan 8.360 nan 0.000 0.409 66 Y N 3.615 123.604 120.300 -0.518 0.000 2.330 66 Y HA 0.264 4.803 4.550 -0.017 0.000 0.336 66 Y C -0.137 175.425 175.900 -0.564 0.000 1.036 66 Y CA -0.288 57.543 58.100 -0.448 0.000 1.125 66 Y CB 0.845 39.166 38.460 -0.233 0.000 1.194 66 Y HN 0.633 nan 8.280 nan 0.000 0.469 67 Y N 0.879 121.223 120.300 0.072 0.000 2.673 67 Y HA 0.610 5.150 4.550 -0.018 0.000 0.278 67 Y C 0.747 176.673 175.900 0.043 0.000 1.127 67 Y CA 0.003 58.127 58.100 0.041 0.000 1.261 67 Y CB 0.388 38.852 38.460 0.007 0.000 1.412 67 Y HN 0.550 nan 8.280 nan 0.000 0.496 68 A N 0.746 123.687 122.820 0.202 0.000 2.556 68 A HA 0.706 5.016 4.320 -0.017 0.000 0.294 68 A C -2.888 174.773 177.584 0.129 0.000 1.091 68 A CA -1.628 50.491 52.037 0.136 0.000 0.704 68 A CB 1.142 20.209 19.000 0.113 0.000 1.300 68 A HN -0.093 nan 8.150 nan 0.000 0.406 69 P HA 0.636 nan 4.420 nan 0.000 0.281 69 P C -0.601 176.811 177.300 0.188 0.000 1.264 69 P CA -0.206 63.005 63.100 0.184 0.000 0.824 69 P CB 1.927 33.712 31.700 0.141 0.000 1.092 70 A N 1.789 124.766 122.820 0.261 0.000 2.354 70 A HA 0.788 5.097 4.320 -0.017 0.000 0.321 70 A C -0.156 177.500 177.584 0.120 0.000 1.125 70 A CA -0.771 51.385 52.037 0.197 0.000 0.799 70 A CB 1.380 20.559 19.000 0.299 0.000 1.293 70 A HN 0.531 nan 8.150 nan 0.000 0.452 71 R N -0.325 120.208 120.500 0.055 0.000 2.905 71 R HA 0.513 4.843 4.340 -0.017 0.000 0.260 71 R C -1.081 175.192 176.300 -0.046 0.000 1.086 71 R CA -1.108 54.999 56.100 0.010 0.000 0.978 71 R CB 1.191 31.492 30.300 0.002 0.000 1.215 71 R HN 0.620 nan 8.270 nan 0.000 0.480 72 L N 2.438 123.607 121.223 -0.091 0.000 2.593 72 L HA -0.088 4.242 4.340 -0.017 0.000 0.287 72 L C -0.104 176.659 176.870 -0.179 0.000 1.243 72 L CA 1.515 56.244 54.840 -0.185 0.000 0.890 72 L CB -0.156 41.719 42.059 -0.305 0.000 1.134 72 L HN 0.730 nan 8.230 nan 0.000 0.502 73 D N 0.481 120.745 120.400 -0.227 0.000 2.792 73 D HA -0.201 4.428 4.640 -0.017 0.000 0.192 73 D C -0.165 176.026 176.300 -0.181 0.000 1.007 73 D CA 1.328 55.201 54.000 -0.212 0.000 1.020 73 D CB -0.951 39.757 40.800 -0.152 0.000 1.089 73 D HN 0.682 nan 8.370 nan 0.000 0.438 74 D N 0.199 120.511 120.400 -0.147 0.000 2.414 74 D HA 0.238 4.867 4.640 -0.017 0.000 0.242 74 D C 0.519 176.725 176.300 -0.157 0.000 1.129 74 D CA 0.141 54.073 54.000 -0.112 0.000 0.885 74 D CB 0.473 41.241 40.800 -0.053 0.000 1.198 74 D HN 0.056 nan 8.370 nan 0.000 0.437 75 M N 3.576 123.091 119.600 -0.142 0.000 2.088 75 M HA 0.328 4.798 4.480 -0.017 0.000 0.346 75 M C -1.516 174.699 176.300 -0.143 0.000 1.111 75 M CA -0.284 54.911 55.300 -0.175 0.000 1.017 75 M CB 0.422 32.923 32.600 -0.164 0.000 1.568 75 M HN 0.228 nan 8.290 nan 0.000 0.445 76 L N 2.607 123.730 121.223 -0.167 0.000 2.331 76 L HA 0.679 5.009 4.340 -0.017 0.000 0.268 76 L C -0.290 176.494 176.870 -0.144 0.000 1.015 76 L CA -0.849 53.922 54.840 -0.115 0.000 0.807 76 L CB 1.701 43.717 42.059 -0.071 0.000 1.293 76 L HN 0.619 nan 8.230 nan 0.000 0.451 77 E N 1.472 121.621 120.200 -0.086 0.000 2.218 77 E HA 0.392 4.731 4.350 -0.017 0.000 0.263 77 E C -1.470 175.126 176.600 -0.007 0.000 0.879 77 E CA -0.704 55.647 56.400 -0.081 0.000 0.762 77 E CB 1.533 31.187 29.700 -0.077 0.000 1.166 77 E HN 0.320 nan 8.360 nan 0.000 0.415 78 I N 3.630 124.226 120.570 0.043 0.000 2.331 78 I HA 0.230 4.390 4.170 -0.017 0.000 0.292 78 I C 0.009 176.224 176.117 0.164 0.000 0.998 78 I CA -0.478 60.903 61.300 0.135 0.000 1.267 78 I CB 1.072 39.205 38.000 0.222 0.000 1.386 78 I HN 0.613 nan 8.210 nan 0.000 0.476 79 Q N 4.579 124.486 119.800 0.177 0.000 2.293 79 Q HA 0.630 4.960 4.340 -0.017 0.000 0.261 79 Q C -0.739 175.398 176.000 0.227 0.000 0.960 79 Q CA -0.564 55.336 55.803 0.162 0.000 0.882 79 Q CB 2.374 31.178 28.738 0.109 0.000 1.275 79 Q HN 0.568 nan 8.270 nan 0.000 0.445 80 T N 2.021 116.734 114.554 0.265 0.000 2.912 80 T HA 0.498 4.838 4.350 -0.017 0.000 0.299 80 T C -1.171 173.692 174.700 0.271 0.000 1.052 80 T CA -0.915 61.360 62.100 0.292 0.000 0.996 80 T CB 1.540 70.620 68.868 0.353 0.000 1.070 80 T HN 0.709 nan 8.240 nan 0.000 0.465 81 E N 1.727 122.056 120.200 0.214 0.000 2.392 81 E HA 0.534 4.873 4.350 -0.017 0.000 0.279 81 E C -1.450 175.131 176.600 -0.033 0.000 0.964 81 E CA -1.020 55.447 56.400 0.112 0.000 0.777 81 E CB 1.512 31.260 29.700 0.080 0.000 1.249 81 E HN 0.452 nan 8.360 nan 0.000 0.449 82 I N 2.822 123.260 120.570 -0.221 0.000 2.301 82 I HA 0.098 4.258 4.170 -0.017 0.000 0.292 82 I C 1.033 176.978 176.117 -0.286 0.000 1.046 82 I CA -0.321 60.670 61.300 -0.515 0.000 1.282 82 I CB 1.127 38.679 38.000 -0.747 0.000 1.409 82 I HN 0.774 nan 8.210 nan 0.000 0.484 83 T N 0.281 114.694 114.554 -0.235 0.000 3.100 83 T HA 0.068 4.408 4.350 -0.017 0.000 0.253 83 T C 0.622 175.237 174.700 -0.142 0.000 1.118 83 T CA -0.180 61.837 62.100 -0.138 0.000 1.058 83 T CB 0.195 69.012 68.868 -0.086 0.000 0.953 83 T HN 0.447 nan 8.240 nan 0.000 0.515 84 S N 0.211 115.788 115.700 -0.204 0.000 2.584 84 S HA 0.560 5.019 4.470 -0.017 0.000 0.280 84 S C -1.430 173.041 174.600 -0.217 0.000 1.162 84 S CA -0.860 57.240 58.200 -0.166 0.000 0.951 84 S CB 1.343 64.470 63.200 -0.121 0.000 1.108 84 S HN 0.455 nan 8.310 nan 0.000 0.464 85 M N 4.646 124.142 119.600 -0.173 0.000 2.181 85 M HA 0.634 5.103 4.480 -0.017 0.000 0.323 85 M C -0.918 175.320 176.300 -0.102 0.000 1.004 85 M CA -0.404 54.791 55.300 -0.176 0.000 0.941 85 M CB 0.893 33.394 32.600 -0.166 0.000 1.579 85 M HN 0.693 nan 8.290 nan 0.000 0.427 86 R N 1.873 122.321 120.500 -0.087 0.000 2.893 86 R HA 0.625 4.955 4.340 -0.017 0.000 0.245 86 R C 1.228 177.511 176.300 -0.028 0.000 1.192 86 R CA -0.140 55.931 56.100 -0.049 0.000 1.077 86 R CB 0.253 30.528 30.300 -0.042 0.000 1.253 86 R HN 0.836 nan 8.270 nan 0.000 0.505 87 G N -0.976 107.815 108.800 -0.015 0.000 2.448 87 G HA2 -0.205 3.744 3.960 -0.017 0.000 0.219 87 G HA3 -0.205 3.744 3.960 -0.017 0.000 0.219 87 G C 0.624 175.527 174.900 0.005 0.000 1.127 87 G CA 1.506 46.603 45.100 -0.005 0.000 0.766 87 G HN 0.608 nan 8.290 nan 0.000 0.552 88 T N -2.970 111.588 114.554 0.008 0.000 3.209 88 T HA 0.472 4.812 4.350 -0.017 0.000 0.295 88 T C 0.293 175.020 174.700 0.045 0.000 0.977 88 T CA 0.516 62.630 62.100 0.023 0.000 0.922 88 T CB 0.325 69.200 68.868 0.012 0.000 1.152 88 T HN 0.604 nan 8.240 nan 0.000 0.527 89 S N 0.602 116.318 115.700 0.027 0.000 2.615 89 S HA 0.816 5.275 4.470 -0.017 0.000 0.269 89 S C -1.729 172.836 174.600 -0.057 0.000 1.161 89 S CA -1.046 57.166 58.200 0.022 0.000 0.817 89 S CB 1.550 64.754 63.200 0.007 0.000 1.131 89 S HN 0.294 nan 8.310 nan 0.000 0.467 90 L N 0.910 122.070 121.223 -0.105 0.000 2.422 90 L HA 0.734 5.063 4.340 -0.017 0.000 0.264 90 L C -1.313 175.417 176.870 -0.233 0.000 0.984 90 L CA -1.068 53.604 54.840 -0.280 0.000 0.819 90 L CB 2.320 44.062 42.059 -0.529 0.000 1.330 90 L HN 0.593 nan 8.230 nan 0.000 0.410 91 V N 2.236 121.971 119.914 -0.298 0.000 2.384 91 V HA 0.455 4.565 4.120 -0.017 0.000 0.287 91 V C -0.693 175.232 176.094 -0.283 0.000 1.020 91 V CA -0.323 61.872 62.300 -0.176 0.000 0.850 91 V CB 1.547 33.299 31.823 -0.119 0.000 0.987 91 V HN 0.374 nan 8.190 nan 0.000 0.436 92 F N 2.057 121.919 119.950 -0.147 0.000 2.443 92 F HA 0.568 5.084 4.527 -0.019 0.000 0.335 92 F C 0.737 176.467 175.800 -0.117 0.000 1.104 92 F CA -0.319 57.596 58.000 -0.141 0.000 1.013 92 F CB 2.094 41.005 39.000 -0.150 0.000 1.136 92 F HN 0.315 nan 8.300 nan 0.000 0.470 93 T N 3.673 118.281 114.554 0.090 0.000 2.786 93 T HA 0.467 4.806 4.350 -0.017 0.000 0.283 93 T C -0.583 174.156 174.700 0.065 0.000 0.992 93 T CA -0.706 61.412 62.100 0.030 0.000 0.954 93 T CB 1.039 69.912 68.868 0.008 0.000 0.934 93 T HN 0.508 nan 8.240 nan 0.000 0.440 94 Q N 1.978 121.780 119.800 0.003 0.000 2.451 94 Q HA 0.750 5.079 4.340 -0.017 0.000 0.281 94 Q C -0.577 175.509 176.000 0.144 0.000 1.099 94 Q CA -1.281 54.576 55.803 0.090 0.000 0.806 94 Q CB 3.013 31.784 28.738 0.055 0.000 1.419 94 Q HN 0.696 nan 8.270 nan 0.000 0.427 95 R N 0.121 120.803 120.500 0.303 0.000 2.680 95 R HA 0.676 5.005 4.340 -0.017 0.000 0.269 95 R C -1.628 174.825 176.300 0.255 0.000 1.026 95 R CA -0.743 55.522 56.100 0.276 0.000 0.889 95 R CB 1.158 31.542 30.300 0.139 0.000 1.241 95 R HN 0.539 nan 8.270 nan 0.000 0.463 96 I N 2.591 123.260 120.570 0.165 0.000 2.436 96 I HA 0.465 4.625 4.170 -0.017 0.000 0.289 96 I C -0.231 175.916 176.117 0.050 0.000 1.010 96 I CA -1.202 60.138 61.300 0.066 0.000 1.098 96 I CB 2.126 40.114 38.000 -0.020 0.000 1.266 96 I HN 0.595 nan 8.210 nan 0.000 0.434 97 V N 2.543 122.477 119.914 0.035 0.000 3.001 97 V HA 0.683 4.793 4.120 -0.017 0.000 0.314 97 V C -0.692 175.407 176.094 0.009 0.000 1.099 97 V CA -0.725 61.588 62.300 0.021 0.000 0.989 97 V CB 1.886 33.713 31.823 0.007 0.000 1.040 97 V HN 0.834 nan 8.190 nan 0.000 0.434 98 N N 2.024 120.728 118.700 0.007 0.000 2.538 98 N HA 0.600 5.329 4.740 -0.017 0.000 0.292 98 N C 1.040 176.535 175.510 -0.025 0.000 1.262 98 N CA -0.151 52.896 53.050 -0.005 0.000 0.976 98 N CB 0.741 39.234 38.487 0.010 0.000 1.161 98 N HN 0.991 nan 8.380 nan 0.000 0.598 99 A N -0.801 121.998 122.820 -0.036 0.000 2.024 99 A HA -0.153 4.156 4.320 -0.017 0.000 0.220 99 A C 1.409 178.973 177.584 -0.034 0.000 1.164 99 A CA 1.236 53.247 52.037 -0.044 0.000 0.643 99 A CB -0.638 18.332 19.000 -0.050 0.000 0.806 99 A HN 0.689 nan 8.150 nan 0.000 0.451 100 E N -1.113 119.073 120.200 -0.024 0.000 2.489 100 E HA -0.031 4.309 4.350 -0.017 0.000 0.193 100 E C 0.256 176.845 176.600 -0.019 0.000 1.057 100 E CA 0.377 56.765 56.400 -0.020 0.000 0.866 100 E CB -0.226 29.466 29.700 -0.013 0.000 0.916 100 E HN 0.644 nan 8.360 nan 0.000 0.500 101 N N 0.313 119.002 118.700 -0.020 0.000 2.829 101 N HA -0.128 4.601 4.740 -0.017 0.000 0.250 101 N C -0.991 174.509 175.510 -0.016 0.000 1.090 101 N CA 0.989 54.028 53.050 -0.019 0.000 0.781 101 N CB -1.283 37.191 38.487 -0.022 0.000 1.124 101 N HN -0.016 nan 8.380 nan 0.000 0.559 102 T N 0.895 115.443 114.554 -0.010 0.000 2.884 102 T HA 0.315 4.655 4.350 -0.017 0.000 0.298 102 T C 0.302 175.000 174.700 -0.003 0.000 0.998 102 T CA -0.474 61.620 62.100 -0.010 0.000 1.124 102 T CB 0.951 69.820 68.868 0.002 0.000 0.931 102 T HN 0.258 nan 8.240 nan 0.000 0.531 103 L N 5.043 126.252 121.223 -0.024 0.000 2.433 103 L HA 0.216 4.545 4.340 -0.017 0.000 0.275 103 L C 0.693 177.601 176.870 0.063 0.000 1.128 103 L CA 0.369 55.202 54.840 -0.012 0.000 0.875 103 L CB -0.303 41.687 42.059 -0.115 0.000 1.171 103 L HN 0.698 nan 8.230 nan 0.000 0.463 104 L N 3.825 125.097 121.223 0.082 0.000 2.145 104 L HA 0.214 4.544 4.340 -0.017 0.000 0.201 104 L C 0.152 177.081 176.870 0.099 0.000 1.075 104 L CA 0.401 55.289 54.840 0.079 0.000 0.773 104 L CB -0.277 41.790 42.059 0.013 0.000 0.936 104 L HN 0.877 nan 8.230 nan 0.000 0.451 105 N N -0.749 117.991 118.700 0.065 0.000 3.046 105 N HA 0.348 5.078 4.740 -0.017 0.000 0.243 105 N C -1.521 174.055 175.510 0.109 0.000 1.452 105 N CA -0.973 52.072 53.050 -0.009 0.000 0.882 105 N CB 1.214 39.463 38.487 -0.398 0.000 1.425 105 N HN 0.109 nan 8.380 nan 0.000 0.517 106 E N -0.659 119.565 120.200 0.040 0.000 2.408 106 E HA 0.840 5.180 4.350 -0.017 0.000 0.275 106 E C -1.638 174.874 176.600 -0.148 0.000 0.935 106 E CA -1.572 54.865 56.400 0.062 0.000 0.775 106 E CB 2.252 32.021 29.700 0.115 0.000 1.277 106 E HN 0.796 nan 8.360 nan 0.000 0.455 107 A N 1.205 123.858 122.820 -0.278 0.000 2.539 107 A HA 0.610 4.919 4.320 -0.017 0.000 0.296 107 A C -1.437 175.990 177.584 -0.262 0.000 1.073 107 A CA -0.731 51.059 52.037 -0.413 0.000 0.700 107 A CB 2.056 20.504 19.000 -0.920 0.000 1.296 107 A HN 0.701 nan 8.150 nan 0.000 0.405 108 E N 1.029 121.114 120.200 -0.192 0.000 2.185 108 E HA 0.583 4.923 4.350 -0.017 0.000 0.261 108 E C -1.783 174.760 176.600 -0.095 0.000 0.879 108 E CA -0.471 55.865 56.400 -0.107 0.000 0.756 108 E CB 1.631 31.288 29.700 -0.070 0.000 1.152 108 E HN 0.434 nan 8.360 nan 0.000 0.416 109 V N 5.342 125.228 119.914 -0.047 0.000 2.444 109 V HA 0.307 4.416 4.120 -0.017 0.000 0.294 109 V C -0.581 175.543 176.094 0.051 0.000 1.022 109 V CA -0.942 61.347 62.300 -0.018 0.000 0.850 109 V CB 1.292 33.082 31.823 -0.055 0.000 0.992 109 V HN 0.630 nan 8.190 nan 0.000 0.426 110 L N 7.865 129.101 121.223 0.023 0.000 2.260 110 L HA 0.723 5.052 4.340 -0.017 0.000 0.289 110 L C -0.144 176.758 176.870 0.053 0.000 1.057 110 L CA 0.074 54.931 54.840 0.029 0.000 0.811 110 L CB 1.352 43.415 42.059 0.006 0.000 1.184 110 L HN 0.614 nan 8.230 nan 0.000 0.429 111 V N 4.163 124.129 119.914 0.086 0.000 2.555 111 V HA 0.786 4.896 4.120 -0.017 0.000 0.302 111 V C -0.489 175.683 176.094 0.130 0.000 1.038 111 V CA -0.615 61.753 62.300 0.112 0.000 0.887 111 V CB 1.677 33.586 31.823 0.143 0.000 0.991 111 V HN 0.485 nan 8.190 nan 0.000 0.434 112 V N 3.946 123.955 119.914 0.157 0.000 2.581 112 V HA 0.420 4.530 4.120 -0.017 0.000 0.303 112 V C 0.261 176.484 176.094 0.214 0.000 1.041 112 V CA -0.468 61.921 62.300 0.148 0.000 0.907 112 V CB 1.689 33.556 31.823 0.074 0.000 0.994 112 V HN 1.238 nan 8.190 nan 0.000 0.442 113 C N 6.253 125.652 119.300 0.165 0.000 2.435 113 C HA 0.776 5.226 4.460 -0.017 0.000 0.375 113 C C 0.110 175.055 174.990 -0.075 0.000 1.281 113 C CA -0.058 58.949 59.018 -0.019 0.000 1.963 113 C CB -0.602 27.131 27.740 -0.010 0.000 2.490 113 C HN 0.883 nan 8.230 nan 0.000 0.557 114 V N 3.898 123.725 119.914 -0.145 0.000 3.130 114 V HA 0.593 4.702 4.120 -0.017 0.000 0.310 114 V C -0.577 175.447 176.094 -0.116 0.000 1.158 114 V CA -0.647 61.597 62.300 -0.093 0.000 1.029 114 V CB 1.698 33.490 31.823 -0.052 0.000 1.057 114 V HN 0.805 nan 8.190 nan 0.000 0.436 115 D N 1.803 122.158 120.400 -0.075 0.000 2.351 115 D HA 0.362 4.991 4.640 -0.017 0.000 0.251 115 D C -1.892 174.373 176.300 -0.059 0.000 1.137 115 D CA -1.614 52.345 54.000 -0.067 0.000 0.879 115 D CB 2.207 42.980 40.800 -0.044 0.000 1.181 115 D HN 0.390 nan 8.370 nan 0.000 0.448 116 P HA -0.100 nan 4.420 nan 0.000 0.223 116 P C 1.184 178.467 177.300 -0.028 0.000 1.144 116 P CA 0.350 63.423 63.100 -0.045 0.000 0.783 116 P CB 0.414 32.089 31.700 -0.042 0.000 0.771 117 L N -0.332 120.876 121.223 -0.026 0.000 2.208 117 L HA 0.094 4.424 4.340 -0.017 0.000 0.196 117 L C 1.617 178.478 176.870 -0.015 0.000 1.130 117 L CA 1.809 56.638 54.840 -0.017 0.000 0.791 117 L CB -0.874 41.176 42.059 -0.015 0.000 0.969 117 L HN -0.145 nan 8.230 nan 0.000 0.468 118 K N -0.547 119.843 120.400 -0.016 0.000 2.366 118 K HA 0.005 4.314 4.320 -0.017 0.000 0.198 118 K C 0.418 177.010 176.600 -0.014 0.000 1.044 118 K CA 0.131 56.410 56.287 -0.013 0.000 0.973 118 K CB 0.207 32.699 32.500 -0.013 0.000 0.767 118 K HN 0.295 nan 8.250 nan 0.000 0.475 119 M N 0.181 119.769 119.600 -0.020 0.000 2.872 119 M HA -0.211 4.258 4.480 -0.017 0.000 0.200 119 M C -0.811 175.478 176.300 -0.017 0.000 0.582 119 M CA 1.255 56.543 55.300 -0.020 0.000 0.706 119 M CB -2.380 30.213 32.600 -0.012 0.000 2.560 119 M HN 0.059 nan 8.290 nan 0.000 0.476 120 K N 0.115 120.503 120.400 -0.019 0.000 2.098 120 K HA 0.544 4.854 4.320 -0.017 0.000 0.257 120 K C -2.110 174.478 176.600 -0.021 0.000 0.999 120 K CA -1.707 54.571 56.287 -0.016 0.000 0.924 120 K CB 0.419 32.910 32.500 -0.014 0.000 1.028 120 K HN -0.083 nan 8.250 nan 0.000 0.466 121 P HA -0.016 nan 4.420 nan 0.000 0.266 121 P C -0.971 176.315 177.300 -0.024 0.000 1.193 121 P CA 0.220 63.311 63.100 -0.015 0.000 0.770 121 P CB 0.545 32.242 31.700 -0.006 0.000 0.836 122 R N 1.983 122.464 120.500 -0.032 0.000 2.668 122 R HA 0.690 5.019 4.340 -0.017 0.000 0.272 122 R C -1.184 175.097 176.300 -0.032 0.000 1.019 122 R CA -0.925 55.152 56.100 -0.038 0.000 0.894 122 R CB 1.535 31.798 30.300 -0.062 0.000 1.228 122 R HN 0.486 nan 8.270 nan 0.000 0.460 123 A N 3.934 126.740 122.820 -0.023 0.000 2.445 123 A HA 0.287 4.596 4.320 -0.017 0.000 0.242 123 A C 0.077 177.651 177.584 -0.015 0.000 1.075 123 A CA -0.357 51.673 52.037 -0.011 0.000 0.777 123 A CB 0.186 19.181 19.000 -0.007 0.000 1.013 123 A HN 0.695 nan 8.150 nan 0.000 0.493 124 L N 2.585 123.812 121.223 0.007 0.000 2.490 124 L HA 0.135 4.465 4.340 -0.017 0.000 0.274 124 L C -1.853 175.019 176.870 0.003 0.000 1.201 124 L CA -1.268 53.584 54.840 0.020 0.000 0.869 124 L CB 0.066 42.157 42.059 0.052 0.000 1.123 124 L HN 0.494 nan 8.230 nan 0.000 0.484 125 P HA -0.005 nan 4.420 nan 0.000 0.267 125 P C 0.125 177.442 177.300 0.028 0.000 1.200 125 P CA -0.278 62.825 63.100 0.004 0.000 0.772 125 P CB 0.475 32.177 31.700 0.003 0.000 0.855 126 K N 0.736 121.159 120.400 0.039 0.000 2.209 126 K HA -0.146 4.164 4.320 -0.017 0.000 0.204 126 K C 1.573 178.222 176.600 0.082 0.000 1.048 126 K CA 1.907 58.224 56.287 0.050 0.000 0.940 126 K CB -0.662 31.862 32.500 0.041 0.000 0.729 126 K HN 0.416 nan 8.250 nan 0.000 0.451 127 S N 1.449 117.219 115.700 0.117 0.000 2.383 127 S HA -0.102 4.357 4.470 -0.017 0.000 0.227 127 S C 2.057 176.828 174.600 0.284 0.000 1.026 127 S CA 0.884 59.212 58.200 0.213 0.000 0.981 127 S CB -0.564 62.817 63.200 0.303 0.000 0.818 127 S HN 0.338 nan 8.310 nan 0.000 0.472 128 I N 1.207 121.839 120.570 0.103 0.000 2.286 128 I HA -0.080 4.080 4.170 -0.017 0.000 0.245 128 I C 2.439 178.642 176.117 0.143 0.000 1.104 128 I CA 0.768 62.047 61.300 -0.035 0.000 1.397 128 I CB -0.407 37.458 38.000 -0.225 0.000 1.072 128 I HN 0.206 nan 8.210 nan 0.000 0.417 129 V N 1.225 121.194 119.914 0.091 0.000 2.343 129 V HA -0.304 3.805 4.120 -0.017 0.000 0.247 129 V C 2.735 178.885 176.094 0.093 0.000 1.051 129 V CA 2.078 64.429 62.300 0.085 0.000 1.036 129 V CB -0.988 30.865 31.823 0.049 0.000 0.654 129 V HN 0.487 nan 8.190 nan 0.000 0.451 130 A N -0.100 122.773 122.820 0.088 0.000 1.902 130 A HA -0.247 4.062 4.320 -0.017 0.000 0.217 130 A C 2.200 179.813 177.584 0.049 0.000 1.181 130 A CA 2.025 54.102 52.037 0.067 0.000 0.623 130 A CB -0.508 18.532 19.000 0.067 0.000 0.818 130 A HN 0.552 nan 8.150 nan 0.000 0.443 131 E N -0.846 119.388 120.200 0.056 0.000 2.051 131 E HA -0.041 4.298 4.350 -0.017 0.000 0.192 131 E C 0.194 176.622 176.600 -0.287 0.000 0.991 131 E CA 0.886 57.226 56.400 -0.100 0.000 0.799 131 E CB -0.249 29.420 29.700 -0.052 0.000 0.748 131 E HN 0.536 nan 8.360 nan 0.000 0.449 132 F N 0.000 119.959 119.950 0.016 0.000 2.286 132 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 132 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 132 F CB 0.000 38.912 39.000 -0.147 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574