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 1uwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 3.007 122.645 119.600 0.063 0.000 2.423 2 M HA 0.616 5.096 4.480 0.000 0.000 0.335 2 M C -0.507 175.856 176.300 0.106 0.000 1.177 2 M CA -0.996 54.350 55.300 0.076 0.000 1.038 2 M CB 1.889 34.542 32.600 0.088 0.000 1.641 2 M HN 0.323 nan 8.290 nan 0.000 0.455 3 V N 2.035 122.006 119.914 0.095 0.000 2.370 3 V HA 0.229 4.349 4.120 0.000 0.000 0.283 3 V C -0.504 175.686 176.094 0.160 0.000 1.023 3 V CA -0.724 61.648 62.300 0.119 0.000 0.857 3 V CB 1.364 33.228 31.823 0.068 0.000 0.985 3 V HN 0.803 nan 8.190 nan 0.000 0.443 4 W N 4.244 125.556 121.300 0.020 0.000 2.308 4 W HA 0.123 4.783 4.660 0.000 0.000 0.324 4 W C 0.523 177.051 176.519 0.016 0.000 1.387 4 W CA 0.218 57.578 57.345 0.026 0.000 1.250 4 W CB 1.154 30.639 29.460 0.042 0.000 1.257 4 W HN 0.584 nan 8.180 nan 0.000 0.554 5 T N 7.737 122.120 114.554 -0.284 0.000 2.832 5 T HA 0.154 4.504 4.350 0.000 0.000 0.296 5 T C -1.020 173.620 174.700 -0.100 0.000 0.968 5 T CA -1.427 60.569 62.100 -0.172 0.000 1.107 5 T CB 1.352 70.089 68.868 -0.218 0.000 0.916 5 T HN 0.377 nan 8.240 nan 0.000 0.517 6 P HA 0.154 nan 4.420 nan 0.000 0.251 6 P C -0.173 177.119 177.300 -0.013 0.000 1.223 6 P CA 0.064 63.179 63.100 0.026 0.000 0.796 6 P CB 0.214 31.938 31.700 0.040 0.000 1.068 7 V N 1.313 121.199 119.914 -0.047 0.000 2.407 7 V HA 0.210 4.330 4.120 0.000 0.000 0.278 7 V C 0.399 176.454 176.094 -0.065 0.000 1.037 7 V CA -0.637 61.634 62.300 -0.049 0.000 0.900 7 V CB -0.341 31.451 31.823 -0.051 0.000 0.983 7 V HN 0.149 nan 8.190 nan 0.000 0.459 8 N N 3.625 122.299 118.700 -0.043 0.000 2.705 8 N HA -0.239 4.501 4.740 0.000 0.000 0.255 8 N C 0.312 175.807 175.510 -0.025 0.000 1.008 8 N CA 0.894 53.926 53.050 -0.029 0.000 0.742 8 N CB -0.828 37.627 38.487 -0.053 0.000 0.906 8 N HN 0.888 nan 8.380 nan 0.000 0.541 9 N N 0.037 118.729 118.700 -0.012 0.000 2.571 9 N HA 0.039 4.779 4.740 0.000 0.000 0.298 9 N C -0.805 174.741 175.510 0.060 0.000 1.671 9 N CA -0.403 52.641 53.050 -0.010 0.000 0.900 9 N CB 0.373 38.792 38.487 -0.112 0.000 1.365 9 N HN 0.145 nan 8.380 nan 0.000 0.493 10 K N 0.787 121.244 120.400 0.094 0.000 2.319 10 K HA 0.200 4.520 4.320 0.000 0.000 0.265 10 K C 0.157 176.883 176.600 0.209 0.000 1.000 10 K CA 0.181 56.509 56.287 0.068 0.000 0.943 10 K CB 0.980 33.418 32.500 -0.102 0.000 0.950 10 K HN 0.179 nan 8.250 nan 0.000 0.485 11 M N 1.105 120.809 119.600 0.173 0.000 2.796 11 M HA 0.371 4.852 4.480 0.000 0.000 0.303 11 M C -0.416 176.018 176.300 0.224 0.000 1.240 11 M CA -0.543 54.886 55.300 0.215 0.000 0.831 11 M CB 0.901 33.602 32.600 0.168 0.000 1.750 11 M HN 0.514 nan 8.290 nan 0.000 0.484 12 F N 0.833 120.886 119.950 0.172 0.000 2.619 12 F HA 0.220 4.747 4.527 0.000 0.000 0.382 12 F C 0.328 176.168 175.800 0.065 0.000 1.466 12 F CA 0.013 58.082 58.000 0.114 0.000 1.137 12 F CB 0.453 39.508 39.000 0.091 0.000 1.205 12 F HN 0.548 nan 8.300 nan 0.000 0.525 13 E N -1.017 119.271 120.200 0.147 0.000 3.295 13 E HA -0.251 4.099 4.350 0.000 0.000 0.276 13 E C 0.023 176.679 176.600 0.094 0.000 1.444 13 E CA 1.148 57.592 56.400 0.073 0.000 1.960 13 E CB -1.083 28.599 29.700 -0.030 0.000 1.995 13 E HN 0.177 nan 8.360 nan 0.000 0.507 14 T N 1.034 115.564 114.554 -0.040 0.000 2.871 14 T HA 0.225 4.575 4.350 0.000 0.000 0.296 14 T C 0.951 175.578 174.700 -0.122 0.000 0.998 14 T CA 1.274 63.236 62.100 -0.230 0.000 1.162 14 T CB -0.566 68.018 68.868 -0.473 0.000 0.947 14 T HN 0.443 nan 8.240 nan 0.000 0.536 15 F N 0.067 120.088 119.950 0.118 0.000 2.517 15 F HA -0.318 4.209 4.527 0.000 0.000 0.434 15 F C 2.050 177.937 175.800 0.145 0.000 0.564 15 F CA 0.469 58.520 58.000 0.085 0.000 1.414 15 F CB -2.058 36.924 39.000 -0.030 0.000 2.009 15 F HN 0.660 nan 8.300 nan 0.000 0.274 16 S N -0.694 115.224 115.700 0.363 0.000 2.547 16 S HA -0.106 4.364 4.470 0.000 0.000 0.235 16 S C 0.875 175.621 174.600 0.244 0.000 0.980 16 S CA 1.094 59.469 58.200 0.293 0.000 0.941 16 S CB -0.435 62.939 63.200 0.290 0.000 0.763 16 S HN 0.532 nan 8.310 nan 0.000 0.532 17 Y N 1.236 121.659 120.300 0.204 0.000 2.457 17 Y HA 0.506 5.056 4.550 0.000 0.000 0.263 17 Y C 0.812 176.818 175.900 0.177 0.000 1.164 17 Y CA -0.597 57.628 58.100 0.208 0.000 1.274 17 Y CB 0.008 38.571 38.460 0.172 0.000 1.097 17 Y HN 0.231 nan 8.280 nan 0.000 0.523 18 L N 0.346 121.729 121.223 0.268 0.000 2.365 18 L HA 0.427 4.767 4.340 0.000 0.000 0.267 18 L C -2.039 174.898 176.870 0.111 0.000 1.033 18 L CA -2.296 52.641 54.840 0.162 0.000 0.802 18 L CB 0.637 42.759 42.059 0.104 0.000 1.267 18 L HN -0.149 nan 8.230 nan 0.000 0.457 19 P HA 0.089 nan 4.420 nan 0.000 0.267 19 P C -2.462 174.855 177.300 0.029 0.000 1.200 19 P CA -0.684 62.446 63.100 0.051 0.000 0.772 19 P CB -0.412 31.302 31.700 0.024 0.000 0.855 20 P HA 0.002 nan 4.420 nan 0.000 0.264 20 P C -0.250 177.034 177.300 -0.027 0.000 1.183 20 P CA 0.371 63.479 63.100 0.013 0.000 0.763 20 P CB 0.234 31.949 31.700 0.024 0.000 0.807 21 L N 2.423 123.613 121.223 -0.055 0.000 2.455 21 L HA 0.098 4.438 4.340 0.000 0.000 0.272 21 L C 1.504 178.336 176.870 -0.064 0.000 1.174 21 L CA -0.130 54.646 54.840 -0.107 0.000 0.869 21 L CB -0.178 41.778 42.059 -0.172 0.000 1.130 21 L HN 0.489 nan 8.230 nan 0.000 0.474 22 T N -1.857 112.656 114.554 -0.070 0.000 2.766 22 T HA 0.048 4.398 4.350 0.000 0.000 0.295 22 T C 0.839 175.516 174.700 -0.037 0.000 1.024 22 T CA -0.769 61.304 62.100 -0.044 0.000 1.018 22 T CB 1.034 69.877 68.868 -0.043 0.000 1.002 22 T HN 0.502 nan 8.240 nan 0.000 0.532 23 D N -0.170 120.218 120.400 -0.021 0.000 2.144 23 D HA -0.095 4.545 4.640 0.000 0.000 0.199 23 D C 1.858 178.151 176.300 -0.012 0.000 0.984 23 D CA 1.263 55.257 54.000 -0.009 0.000 0.834 23 D CB -0.193 40.604 40.800 -0.006 0.000 0.955 23 D HN 0.861 nan 8.370 nan 0.000 0.465 24 E N 0.318 120.504 120.200 -0.024 0.000 2.106 24 E HA -0.170 4.180 4.350 0.000 0.000 0.192 24 E C 1.908 178.480 176.600 -0.047 0.000 0.984 24 E CA 0.731 57.114 56.400 -0.027 0.000 0.806 24 E CB 0.166 29.848 29.700 -0.030 0.000 0.750 24 E HN 0.290 nan 8.360 nan 0.000 0.458 25 Q N 0.063 119.817 119.800 -0.077 0.000 2.083 25 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 25 Q C 2.267 178.182 176.000 -0.142 0.000 0.969 25 Q CA 1.193 56.914 55.803 -0.137 0.000 0.838 25 Q CB 0.046 28.671 28.738 -0.187 0.000 0.900 25 Q HN 0.375 nan 8.270 nan 0.000 0.436 26 I N 0.555 121.079 120.570 -0.077 0.000 2.179 26 I HA -0.298 3.872 4.170 0.000 0.000 0.242 26 I C 2.440 178.604 176.117 0.080 0.000 1.088 26 I CA 0.988 62.304 61.300 0.027 0.000 1.357 26 I CB -0.484 37.579 38.000 0.105 0.000 1.051 26 I HN 0.171 nan 8.210 nan 0.000 0.409 27 A N 0.897 123.744 122.820 0.045 0.000 1.917 27 A HA -0.267 4.053 4.320 0.000 0.000 0.219 27 A C 2.541 180.157 177.584 0.054 0.000 1.182 27 A CA 2.260 54.327 52.037 0.050 0.000 0.633 27 A CB -0.954 18.061 19.000 0.026 0.000 0.819 27 A HN 0.471 nan 8.150 nan 0.000 0.448 28 A N -1.421 121.410 122.820 0.018 0.000 1.902 28 A HA -0.177 4.143 4.320 0.000 0.000 0.217 28 A C 2.113 179.739 177.584 0.070 0.000 1.181 28 A CA 1.687 53.734 52.037 0.017 0.000 0.623 28 A CB -0.452 18.522 19.000 -0.044 0.000 0.818 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 Q N -0.220 119.620 119.800 0.067 0.000 2.084 29 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 29 Q C 2.337 178.529 176.000 0.320 0.000 0.978 29 Q CA 1.597 57.518 55.803 0.197 0.000 0.844 29 Q CB -0.863 27.979 28.738 0.173 0.000 0.898 29 Q HN 0.498 nan 8.270 nan 0.000 0.426 30 V N 1.858 121.921 119.914 0.249 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 1.756 177.945 176.094 0.159 0.000 1.051 30 V CA 1.928 64.348 62.300 0.201 0.000 1.036 30 V CB -0.590 31.321 31.823 0.147 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -0.919 119.562 120.400 0.134 0.000 2.158 31 D HA -0.221 4.419 4.640 0.000 0.000 0.197 31 D C 1.939 178.314 176.300 0.126 0.000 0.995 31 D CA 1.549 55.611 54.000 0.103 0.000 0.846 31 D CB -0.298 40.552 40.800 0.084 0.000 0.941 31 D HN 0.553 nan 8.370 nan 0.000 0.456 32 Y N 1.275 121.605 120.300 0.050 0.000 2.181 32 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 32 Y C 2.256 178.167 175.900 0.018 0.000 1.146 32 Y CA 0.974 59.099 58.100 0.042 0.000 1.164 32 Y CB -0.447 38.087 38.460 0.124 0.000 0.982 32 Y HN -0.079 nan 8.280 nan 0.000 0.515 33 I N -1.276 119.394 120.570 0.167 0.000 2.151 33 I HA -0.361 3.809 4.170 0.000 0.000 0.243 33 I C 2.228 178.303 176.117 -0.070 0.000 1.080 33 I CA 1.585 62.973 61.300 0.147 0.000 1.339 33 I CB -0.646 37.499 38.000 0.243 0.000 1.039 33 I HN 0.052 nan 8.210 nan 0.000 0.409 34 V N 0.767 120.659 119.914 -0.036 0.000 2.379 34 V HA -0.213 3.907 4.120 0.000 0.000 0.245 34 V C 2.649 178.651 176.094 -0.152 0.000 1.044 34 V CA 1.774 64.037 62.300 -0.060 0.000 1.036 34 V CB -0.863 30.957 31.823 -0.006 0.000 0.664 34 V HN 0.491 nan 8.190 nan 0.000 0.453 35 A N 0.086 122.796 122.820 -0.182 0.000 2.019 35 A HA -0.199 4.121 4.320 0.000 0.000 0.219 35 A C 1.931 179.286 177.584 -0.382 0.000 1.164 35 A CA 1.813 53.718 52.037 -0.219 0.000 0.644 35 A CB -0.498 18.407 19.000 -0.158 0.000 0.805 35 A HN 0.617 nan 8.150 nan 0.000 0.449 36 N N -1.042 117.255 118.700 -0.671 0.000 2.336 36 N HA 0.111 4.851 4.740 0.000 0.000 0.189 36 N C 1.007 176.004 175.510 -0.854 0.000 1.113 36 N CA 0.842 53.272 53.050 -1.034 0.000 0.858 36 N CB 0.379 37.562 38.487 -2.173 0.000 0.970 36 N HN 0.590 nan 8.380 nan 0.000 0.471 37 G N 0.829 109.348 108.800 -0.467 0.000 2.176 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 37 G C -0.233 174.647 174.900 -0.034 0.000 1.024 37 G CA -0.146 44.835 45.100 -0.198 0.000 0.755 37 G HN 0.209 nan 8.290 nan 0.000 0.507 38 W N -0.668 120.626 121.300 -0.010 0.000 2.253 38 W HA 0.684 5.344 4.660 0.000 0.000 0.348 38 W C 0.739 177.279 176.519 0.035 0.000 1.229 38 W CA -1.632 55.723 57.345 0.016 0.000 1.335 38 W CB 0.261 29.710 29.460 -0.018 0.000 1.165 38 W HN 0.056 nan 8.180 nan 0.000 0.631 39 I N 4.135 124.896 120.570 0.318 0.000 2.297 39 I HA 0.147 4.317 4.170 0.000 0.000 0.291 39 I C -1.951 174.226 176.117 0.099 0.000 1.033 39 I CA -1.895 59.518 61.300 0.189 0.000 1.253 39 I CB 0.657 38.786 38.000 0.215 0.000 1.396 39 I HN -0.184 nan 8.210 nan 0.000 0.476 40 P HA 0.159 nan 4.420 nan 0.000 0.275 40 P C -0.778 176.510 177.300 -0.020 0.000 1.228 40 P CA -0.400 62.698 63.100 -0.003 0.000 0.786 40 P CB 1.055 32.772 31.700 0.028 0.000 0.927 41 C N 3.432 122.702 119.300 -0.051 0.000 3.171 41 C HA 0.600 5.060 4.460 0.000 0.000 0.336 41 C C -1.486 173.523 174.990 0.032 0.000 1.198 41 C CA -0.525 58.514 59.018 0.036 0.000 1.319 41 C CB 0.301 28.133 27.740 0.152 0.000 1.682 41 C HN 0.456 nan 8.230 nan 0.000 0.497 42 L N 3.756 125.073 121.223 0.156 0.000 2.334 42 L HA 0.710 5.050 4.340 0.000 0.000 0.276 42 L C -0.158 176.890 176.870 0.296 0.000 1.014 42 L CA -0.121 54.820 54.840 0.168 0.000 0.815 42 L CB 1.681 43.831 42.059 0.151 0.000 1.268 42 L HN 0.672 nan 8.230 nan 0.000 0.428 43 E N 2.169 122.538 120.200 0.282 0.000 2.343 43 E HA 0.643 4.993 4.350 0.000 0.000 0.270 43 E C -1.576 175.357 176.600 0.554 0.000 0.895 43 E CA -0.664 55.962 56.400 0.376 0.000 0.767 43 E CB 2.934 32.801 29.700 0.277 0.000 1.248 43 E HN 0.383 nan 8.360 nan 0.000 0.440 44 F N -0.671 119.448 119.950 0.282 0.000 2.662 44 F HA 0.919 5.446 4.527 0.000 0.000 0.312 44 F C -1.456 174.142 175.800 -0.336 0.000 1.113 44 F CA -1.055 56.951 58.000 0.010 0.000 0.951 44 F CB 1.503 40.409 39.000 -0.157 0.000 1.344 44 F HN 0.510 nan 8.300 nan 0.000 0.462 45 A N 1.254 123.717 122.820 -0.594 0.000 2.566 45 A HA 0.553 4.873 4.320 0.000 0.000 0.297 45 A C -1.024 176.346 177.584 -0.356 0.000 1.059 45 A CA -0.729 50.852 52.037 -0.760 0.000 0.691 45 A CB 1.244 19.306 19.000 -1.563 0.000 1.282 45 A HN 1.047 nan 8.150 nan 0.000 0.401 46 E N 1.531 121.615 120.200 -0.193 0.000 2.409 46 E HA 0.458 4.808 4.350 0.000 0.000 0.257 46 E C 1.123 177.722 176.600 -0.001 0.000 1.150 46 E CA -0.056 56.322 56.400 -0.038 0.000 0.942 46 E CB 0.862 30.565 29.700 0.004 0.000 0.979 46 E HN 0.913 nan 8.360 nan 0.000 0.447 47 A N 2.453 125.344 122.820 0.118 0.000 1.940 47 A HA -0.241 4.080 4.320 0.000 0.000 0.219 47 A C 1.601 179.262 177.584 0.128 0.000 1.176 47 A CA 1.952 54.133 52.037 0.240 0.000 0.631 47 A CB -0.670 18.479 19.000 0.249 0.000 0.814 47 A HN 0.749 nan 8.150 nan 0.000 0.446 48 D N -0.414 120.031 120.400 0.076 0.000 2.310 48 D HA -0.046 4.594 4.640 0.000 0.000 0.212 48 D C 1.104 177.419 176.300 0.026 0.000 0.965 48 D CA 0.857 54.895 54.000 0.064 0.000 0.879 48 D CB 0.018 40.849 40.800 0.052 0.000 0.921 48 D HN 0.406 nan 8.370 nan 0.000 0.510 49 K N -0.148 120.222 120.400 -0.050 0.000 2.414 49 K HA 0.344 4.664 4.320 0.000 0.000 0.204 49 K C 1.142 177.634 176.600 -0.179 0.000 1.026 49 K CA -0.101 56.129 56.287 -0.094 0.000 1.108 49 K CB 1.429 33.844 32.500 -0.141 0.000 0.855 49 K HN -0.048 nan 8.250 nan 0.000 0.517 50 A N 0.296 122.985 122.820 -0.218 0.000 1.935 50 A HA 0.072 4.392 4.320 0.000 0.000 0.214 50 A C 0.406 177.851 177.584 -0.232 0.000 1.178 50 A CA 0.751 52.559 52.037 -0.381 0.000 0.640 50 A CB -0.058 18.426 19.000 -0.860 0.000 0.825 50 A HN 0.184 nan 8.150 nan 0.000 0.447 51 Y N -1.384 118.899 120.300 -0.029 0.000 2.420 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 51 Y C 0.522 176.398 175.900 -0.041 0.000 1.094 51 Y CA -1.017 57.026 58.100 -0.094 0.000 1.126 51 Y CB 1.295 39.675 38.460 -0.133 0.000 1.217 51 Y HN -0.100 nan 8.280 nan 0.000 0.462 52 V N 3.488 123.454 119.914 0.087 0.000 2.752 52 V HA 0.018 4.138 4.120 0.000 0.000 0.306 52 V C 0.188 176.327 176.094 0.076 0.000 1.099 52 V CA 0.955 63.271 62.300 0.026 0.000 1.240 52 V CB 0.037 31.773 31.823 -0.146 0.000 0.887 52 V HN 0.928 nan 8.190 nan 0.000 0.499 53 S N 3.968 119.740 115.700 0.120 0.000 2.776 53 S HA 0.540 5.010 4.470 0.000 0.000 0.292 53 S C -0.120 174.587 174.600 0.178 0.000 1.187 53 S CA -0.837 57.440 58.200 0.129 0.000 0.834 53 S CB 1.919 65.178 63.200 0.099 0.000 1.199 53 S HN 0.561 nan 8.310 nan 0.000 0.514 54 N N 0.517 119.295 118.700 0.131 0.000 2.159 54 N HA 0.082 4.822 4.740 0.000 0.000 0.217 54 N C 1.275 176.798 175.510 0.022 0.000 1.223 54 N CA 0.346 53.462 53.050 0.109 0.000 0.896 54 N CB 0.257 38.789 38.487 0.076 0.000 1.064 54 N HN 0.822 nan 8.380 nan 0.000 0.518 55 E N 0.888 121.105 120.200 0.029 0.000 2.171 55 E HA -0.110 4.240 4.350 0.000 0.000 0.197 55 E C 0.835 177.370 176.600 -0.107 0.000 0.997 55 E CA 1.167 57.553 56.400 -0.024 0.000 0.810 55 E CB -0.287 29.418 29.700 0.008 0.000 0.738 55 E HN -0.026 nan 8.360 nan 0.000 0.467 56 S N 0.975 116.603 115.700 -0.120 0.000 2.481 56 S HA 0.137 4.607 4.470 0.000 0.000 0.231 56 S C 1.952 176.011 174.600 -0.900 0.000 0.996 56 S CA 0.620 58.634 58.200 -0.310 0.000 0.942 56 S CB -0.056 63.080 63.200 -0.106 0.000 0.768 56 S HN 0.536 nan 8.310 nan 0.000 0.520 57 A N 1.328 123.585 122.820 -0.939 0.000 2.121 57 A HA 0.054 4.374 4.320 0.000 0.000 0.218 57 A C 1.865 179.070 177.584 -0.633 0.000 1.154 57 A CA 0.570 51.871 52.037 -1.226 0.000 0.679 57 A CB -0.653 18.028 19.000 -0.532 0.000 0.795 57 A HN 0.538 nan 8.150 nan 0.000 0.458 58 I N -0.772 119.565 120.570 -0.387 0.000 2.423 58 I HA -0.251 3.919 4.170 0.000 0.000 0.254 58 I C 2.142 178.169 176.117 -0.150 0.000 1.151 58 I CA 1.186 62.367 61.300 -0.198 0.000 1.421 58 I CB -0.043 37.881 38.000 -0.126 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.427 119.947 120.500 -0.210 0.000 2.310 59 R HA 0.147 4.487 4.340 0.000 0.000 0.202 59 R C 0.175 176.599 176.300 0.206 0.000 0.933 59 R CA -0.029 56.063 56.100 -0.012 0.000 1.054 59 R CB 0.049 30.360 30.300 0.019 0.000 0.985 59 R HN 0.246 nan 8.270 nan 0.000 0.489 60 F N -0.371 119.515 119.950 -0.107 0.000 2.377 60 F HA 0.311 4.838 4.527 0.000 0.000 0.328 60 F C 1.666 177.421 175.800 -0.075 0.000 1.094 60 F CA -1.283 56.649 58.000 -0.114 0.000 1.093 60 F CB 1.028 39.933 39.000 -0.158 0.000 1.214 60 F HN 0.005 nan 8.300 nan 0.000 0.518 61 G N 0.166 109.033 108.800 0.111 0.000 2.679 61 G HA2 -0.002 3.958 3.960 0.000 0.000 0.202 61 G HA3 -0.002 3.958 3.960 0.000 0.000 0.202 61 G C -0.105 174.828 174.900 0.054 0.000 1.566 61 G CA -0.448 44.681 45.100 0.048 0.000 1.074 61 G HN 0.508 nan 8.290 nan 0.000 0.564 62 S N 0.522 116.229 115.700 0.012 0.000 3.697 62 S HA 0.272 4.742 4.470 0.000 0.000 0.207 62 S C 0.627 175.220 174.600 -0.011 0.000 1.459 62 S CA -0.100 58.108 58.200 0.012 0.000 1.122 62 S CB -0.072 63.130 63.200 0.003 0.000 1.311 62 S HN 0.867 nan 8.310 nan 0.000 0.487 63 V N -1.205 118.696 119.914 -0.022 0.000 3.017 63 V HA 0.285 4.405 4.120 0.000 0.000 0.354 63 V C 1.190 177.243 176.094 -0.067 0.000 1.389 63 V CA -0.035 62.203 62.300 -0.105 0.000 1.163 63 V CB -0.222 31.454 31.823 -0.245 0.000 1.178 63 V HN 0.502 nan 8.190 nan 0.000 0.547 64 S N -1.122 114.633 115.700 0.092 0.000 2.522 64 S HA 0.032 4.502 4.470 0.000 0.000 0.227 64 S C 0.912 175.539 174.600 0.045 0.000 0.986 64 S CA 0.385 58.696 58.200 0.185 0.000 0.929 64 S CB -0.893 62.410 63.200 0.171 0.000 0.769 64 S HN 0.623 nan 8.310 nan 0.000 0.529 65 C N 2.541 121.843 119.300 0.003 0.000 2.409 65 C HA 0.164 4.624 4.460 0.000 0.000 0.398 65 C C 1.403 176.361 174.990 -0.053 0.000 1.507 65 C CA 0.011 59.014 59.018 -0.024 0.000 1.460 65 C CB -2.126 25.609 27.740 -0.007 0.000 2.472 65 C HN 0.820 nan 8.230 nan 0.000 0.614 66 L N 2.431 123.576 121.223 -0.130 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C 0.018 176.746 176.870 -0.237 0.000 1.185 66 L CA 0.473 55.230 54.840 -0.138 0.000 0.963 66 L CB -1.698 40.375 42.059 0.023 0.000 1.976 66 L HN 0.826 nan 8.230 nan 0.000 0.939 67 Y N 0.215 120.233 120.300 -0.469 0.000 2.328 67 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 67 Y C -0.198 175.333 175.900 -0.615 0.000 1.008 67 Y CA -0.523 57.396 58.100 -0.302 0.000 1.129 67 Y CB 0.694 39.185 38.460 0.053 0.000 1.185 67 Y HN 0.011 nan 8.280 nan 0.000 0.476 68 Y N 3.544 123.536 120.300 -0.514 0.000 2.504 68 Y HA 0.284 4.834 4.550 0.000 0.000 0.344 68 Y C -0.388 175.231 175.900 -0.468 0.000 1.023 68 Y CA -1.485 56.439 58.100 -0.292 0.000 1.020 68 Y CB 1.284 39.661 38.460 -0.138 0.000 1.282 68 Y HN 0.547 nan 8.280 nan 0.000 0.454 69 D N 2.111 122.503 120.400 -0.012 0.000 2.344 69 D HA 0.095 4.736 4.640 0.000 0.000 0.244 69 D C -0.018 176.317 176.300 0.058 0.000 1.134 69 D CA 0.323 54.342 54.000 0.032 0.000 0.930 69 D CB 0.613 41.496 40.800 0.138 0.000 1.175 69 D HN 0.693 nan 8.370 nan 0.000 0.437 70 N N 0.300 119.051 118.700 0.084 0.000 2.850 70 N HA -0.196 4.544 4.740 0.000 0.000 0.249 70 N C 0.892 176.490 175.510 0.146 0.000 1.060 70 N CA 0.561 53.694 53.050 0.138 0.000 0.825 70 N CB -0.860 37.703 38.487 0.127 0.000 1.132 70 N HN 0.477 nan 8.380 nan 0.000 0.564 71 R N -0.671 119.828 120.500 -0.002 0.000 2.075 71 R HA 0.037 4.377 4.340 0.000 0.000 0.226 71 R C 0.116 176.331 176.300 -0.143 0.000 1.114 71 R CA 0.806 56.817 56.100 -0.149 0.000 0.972 71 R CB -0.040 30.086 30.300 -0.290 0.000 0.869 71 R HN 0.178 nan 8.270 nan 0.000 0.437 72 Y N -0.160 120.179 120.300 0.066 0.000 2.526 72 Y HA -0.090 4.460 4.550 0.000 0.000 0.330 72 Y C 0.412 176.488 175.900 0.293 0.000 1.156 72 Y CA -0.210 57.950 58.100 0.100 0.000 1.419 72 Y CB 0.210 38.706 38.460 0.059 0.000 1.250 72 Y HN -0.002 nan 8.280 nan 0.000 0.540 73 W N 0.353 121.700 121.300 0.079 0.000 2.848 73 W HA 0.472 5.133 4.660 0.000 0.000 0.396 73 W C -0.373 176.057 176.519 -0.149 0.000 1.553 73 W CA -1.337 55.969 57.345 -0.064 0.000 1.488 73 W CB 0.244 29.653 29.460 -0.085 0.000 1.732 73 W HN 0.122 nan 8.180 nan 0.000 0.681 74 T N 2.396 116.832 114.554 -0.196 0.000 2.767 74 T HA 0.301 4.651 4.350 0.000 0.000 0.288 74 T C 0.074 174.580 174.700 -0.323 0.000 0.963 74 T CA -0.559 61.272 62.100 -0.449 0.000 1.019 74 T CB 0.435 68.722 68.868 -0.968 0.000 0.923 74 T HN 0.200 nan 8.240 nan 0.000 0.468 75 M N 4.339 123.914 119.600 -0.042 0.000 2.238 75 M HA 0.128 4.609 4.480 0.000 0.000 0.350 75 M C -0.317 176.192 176.300 0.349 0.000 1.321 75 M CA -0.235 55.156 55.300 0.150 0.000 1.097 75 M CB 0.446 33.113 32.600 0.111 0.000 1.713 75 M HN 0.694 nan 8.290 nan 0.000 0.455 76 W N 8.872 130.360 121.300 0.313 0.000 2.387 76 W HA 0.204 4.865 4.660 0.000 0.000 0.310 76 W C -0.171 176.462 176.519 0.189 0.000 1.181 76 W CA -0.295 57.257 57.345 0.345 0.000 1.333 76 W CB 0.413 30.041 29.460 0.279 0.000 1.286 76 W HN 0.897 nan 8.180 nan 0.000 0.455 77 K N 1.821 122.015 120.400 -0.343 0.000 1.791 77 K HA -0.304 4.017 4.320 0.000 0.000 0.140 77 K C -0.371 176.191 176.600 -0.063 0.000 1.312 77 K CA 1.379 57.484 56.287 -0.303 0.000 0.382 77 K CB -1.381 30.861 32.500 -0.430 0.000 0.635 77 K HN 0.525 nan 8.250 nan 0.000 0.838 78 L N 1.189 122.398 121.223 -0.024 0.000 2.309 78 L HA 0.490 4.830 4.340 0.000 0.000 0.261 78 L C -2.394 174.455 176.870 -0.036 0.000 1.021 78 L CA -2.319 52.533 54.840 0.021 0.000 0.823 78 L CB 1.781 43.885 42.059 0.075 0.000 1.366 78 L HN 0.343 nan 8.230 nan 0.000 0.423 79 P HA 0.087 nan 4.420 nan 0.000 0.266 79 P C -0.715 176.244 177.300 -0.568 0.000 1.195 79 P CA 0.231 63.110 63.100 -0.369 0.000 0.768 79 P CB 0.324 31.615 31.700 -0.681 0.000 0.838 80 M N 2.810 122.224 119.600 -0.310 0.000 3.422 80 M HA 0.220 4.700 4.480 0.000 0.000 0.248 80 M C -0.485 175.740 176.300 -0.125 0.000 1.433 80 M CA -0.187 55.023 55.300 -0.150 0.000 1.592 80 M CB -0.817 31.776 32.600 -0.013 0.000 1.078 80 M HN 0.168 nan 8.290 nan 0.000 0.578 81 F N 0.947 120.952 119.950 0.092 0.000 2.572 81 F HA 0.301 4.828 4.527 0.000 0.000 0.370 81 F C 1.616 177.454 175.800 0.063 0.000 1.103 81 F CA 0.931 58.978 58.000 0.078 0.000 1.286 81 F CB 0.032 39.066 39.000 0.056 0.000 1.105 81 F HN 0.798 nan 8.300 nan 0.000 0.583 82 G N 0.936 109.880 108.800 0.239 0.000 2.184 82 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 82 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 82 G C 0.298 175.258 174.900 0.100 0.000 0.975 82 G CA -0.156 45.031 45.100 0.145 0.000 0.642 82 G HN 0.972 nan 8.290 nan 0.000 0.536 83 C N 1.094 120.450 119.300 0.093 0.000 2.651 83 C HA 0.680 5.140 4.460 0.000 0.000 0.410 83 C C 1.565 176.586 174.990 0.052 0.000 1.372 83 C CA 0.230 59.288 59.018 0.066 0.000 1.707 83 C CB -0.418 27.357 27.740 0.058 0.000 2.501 83 C HN 0.493 nan 8.230 nan 0.000 0.598 84 R N 2.268 122.792 120.500 0.041 0.000 2.600 84 R HA 0.256 4.597 4.340 0.000 0.000 0.392 84 R C -0.893 175.421 176.300 0.023 0.000 1.032 84 R CA -0.138 55.977 56.100 0.025 0.000 1.139 84 R CB 0.197 30.508 30.300 0.019 0.000 1.400 84 R HN 0.725 nan 8.270 nan 0.000 0.566 85 D N 0.286 120.705 120.400 0.032 0.000 2.462 85 D HA 0.236 4.876 4.640 0.000 0.000 0.245 85 D C -1.987 174.335 176.300 0.037 0.000 1.122 85 D CA -2.525 51.493 54.000 0.031 0.000 0.864 85 D CB 1.979 42.798 40.800 0.032 0.000 1.098 85 D HN -0.221 nan 8.370 nan 0.000 0.541 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.673 178.998 177.300 0.043 0.000 1.148 86 P CA 0.874 64.001 63.100 0.045 0.000 0.822 86 P CB 0.141 31.868 31.700 0.044 0.000 0.784 87 M N -0.892 118.729 119.600 0.036 0.000 2.213 87 M HA -0.162 4.318 4.480 0.000 0.000 0.263 87 M C 2.152 178.474 176.300 0.037 0.000 1.062 87 M CA 1.594 56.914 55.300 0.033 0.000 1.105 87 M CB -1.683 30.933 32.600 0.027 0.000 1.385 87 M HN 0.108 nan 8.290 nan 0.000 0.417 88 Q N -0.283 119.542 119.800 0.042 0.000 2.084 88 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 88 Q C 2.118 178.152 176.000 0.058 0.000 0.978 88 Q CA 1.464 57.297 55.803 0.051 0.000 0.844 88 Q CB 0.108 28.878 28.738 0.053 0.000 0.898 88 Q HN 0.356 nan 8.270 nan 0.000 0.426 89 V N 0.891 120.838 119.914 0.055 0.000 2.295 89 V HA -0.277 3.843 4.120 0.000 0.000 0.246 89 V C 2.227 178.346 176.094 0.042 0.000 1.049 89 V CA 1.485 63.818 62.300 0.055 0.000 1.024 89 V CB -0.551 31.305 31.823 0.056 0.000 0.648 89 V HN 0.368 nan 8.190 nan 0.000 0.447 90 L N -0.546 120.701 121.223 0.039 0.000 2.079 90 L HA -0.183 4.157 4.340 0.000 0.000 0.210 90 L C 2.809 179.687 176.870 0.013 0.000 1.081 90 L CA 1.652 56.508 54.840 0.026 0.000 0.752 90 L CB -0.612 41.464 42.059 0.028 0.000 0.896 90 L HN 0.233 nan 8.230 nan 0.000 0.433 91 R N -0.393 120.123 120.500 0.026 0.000 2.120 91 R HA -0.130 4.210 4.340 0.000 0.000 0.234 91 R C 2.190 178.511 176.300 0.035 0.000 1.123 91 R CA 0.913 57.030 56.100 0.028 0.000 0.975 91 R CB -0.132 30.193 30.300 0.043 0.000 0.866 91 R HN 0.343 nan 8.270 nan 0.000 0.446 92 E N 0.727 120.961 120.200 0.057 0.000 2.107 92 E HA -0.100 4.250 4.350 0.000 0.000 0.191 92 E C 2.049 178.588 176.600 -0.100 0.000 0.982 92 E CA 0.777 57.228 56.400 0.085 0.000 0.809 92 E CB -0.092 29.724 29.700 0.193 0.000 0.756 92 E HN 0.363 nan 8.360 nan 0.000 0.459 93 I N 0.585 121.100 120.570 -0.092 0.000 2.163 93 I HA -0.280 3.890 4.170 0.000 0.000 0.243 93 I C 2.411 178.417 176.117 -0.184 0.000 1.085 93 I CA 0.928 62.137 61.300 -0.151 0.000 1.347 93 I CB -0.446 37.511 38.000 -0.072 0.000 1.044 93 I HN -0.057 nan 8.210 nan 0.000 0.408 94 V N 1.080 120.925 119.914 -0.114 0.000 2.287 94 V HA -0.320 3.800 4.120 0.000 0.000 0.248 94 V C 2.728 178.731 176.094 -0.153 0.000 1.053 94 V CA 2.145 64.381 62.300 -0.107 0.000 1.027 94 V CB -1.028 30.763 31.823 -0.053 0.000 0.646 94 V HN 0.521 nan 8.190 nan 0.000 0.447 95 A N -1.219 121.522 122.820 -0.131 0.000 1.902 95 A HA -0.280 4.040 4.320 0.000 0.000 0.217 95 A C 2.417 179.729 177.584 -0.453 0.000 1.181 95 A CA 2.053 54.025 52.037 -0.108 0.000 0.623 95 A CB -1.142 17.942 19.000 0.140 0.000 0.818 95 A HN 0.624 nan 8.150 nan 0.000 0.443 96 C N -0.035 118.713 119.300 -0.920 0.000 2.453 96 C HA -0.100 4.360 4.460 0.000 0.000 0.277 96 C C 3.210 177.745 174.990 -0.759 0.000 1.262 96 C CA 2.276 60.320 59.018 -1.623 0.000 1.718 96 C CB -1.420 25.338 27.740 -1.635 0.000 2.031 96 C HN 0.739 nan 8.230 nan 0.000 0.480 97 T N -1.088 113.194 114.554 -0.454 0.000 2.867 97 T HA -0.203 4.147 4.350 0.000 0.000 0.268 97 T C 1.880 176.449 174.700 -0.218 0.000 1.057 97 T CA 1.809 63.749 62.100 -0.265 0.000 1.136 97 T CB -0.498 68.256 68.868 -0.190 0.000 0.874 97 T HN 0.726 nan 8.240 nan 0.000 0.466 98 K N 1.415 121.679 120.400 -0.227 0.000 2.057 98 K HA 0.146 4.466 4.320 0.000 0.000 0.206 98 K C 2.570 179.042 176.600 -0.213 0.000 1.050 98 K CA 1.033 57.216 56.287 -0.173 0.000 0.935 98 K CB -0.515 31.908 32.500 -0.128 0.000 0.715 98 K HN 0.396 nan 8.250 nan 0.000 0.439 99 A N 0.055 122.703 122.820 -0.287 0.000 1.968 99 A HA 0.022 4.343 4.320 0.000 0.000 0.217 99 A C 0.479 177.604 177.584 -0.765 0.000 1.169 99 A CA 0.754 52.532 52.037 -0.433 0.000 0.638 99 A CB -0.054 18.782 19.000 -0.273 0.000 0.812 99 A HN 0.281 nan 8.150 nan 0.000 0.446 100 F N -0.363 119.427 119.950 -0.267 0.000 2.531 100 F HA 0.310 4.837 4.527 0.000 0.000 0.333 100 F C -1.738 173.945 175.800 -0.195 0.000 1.292 100 F CA -1.775 56.086 58.000 -0.232 0.000 1.184 100 F CB 1.572 40.352 39.000 -0.366 0.000 1.426 100 F HN 0.076 nan 8.300 nan 0.000 0.559 101 P HA -0.087 nan 4.420 nan 0.000 0.226 101 P C 0.322 177.585 177.300 -0.063 0.000 1.153 101 P CA 1.252 64.308 63.100 -0.074 0.000 0.777 101 P CB 0.463 32.115 31.700 -0.080 0.000 0.794 102 D N -0.656 119.729 120.400 -0.024 0.000 2.402 102 D HA 0.255 4.895 4.640 0.000 0.000 0.216 102 D C 0.696 176.960 176.300 -0.060 0.000 1.128 102 D CA -0.007 53.968 54.000 -0.041 0.000 0.833 102 D CB 0.743 41.541 40.800 -0.002 0.000 0.971 102 D HN 0.124 nan 8.370 nan 0.000 0.503 103 A N 0.107 122.901 122.820 -0.043 0.000 2.281 103 A HA 0.514 4.834 4.320 0.000 0.000 0.329 103 A C -0.783 176.687 177.584 -0.189 0.000 1.122 103 A CA -0.500 51.506 52.037 -0.051 0.000 0.850 103 A CB 0.702 19.742 19.000 0.066 0.000 1.207 103 A HN -0.010 nan 8.150 nan 0.000 0.495 104 Y N 0.134 120.306 120.300 -0.215 0.000 2.359 104 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 104 Y C 0.243 176.084 175.900 -0.098 0.000 1.143 104 Y CA 0.503 58.456 58.100 -0.246 0.000 1.318 104 Y CB 1.102 39.315 38.460 -0.412 0.000 1.234 104 Y HN 0.306 nan 8.280 nan 0.000 0.522 105 V N 4.948 124.956 119.914 0.156 0.000 2.638 105 V HA 0.564 4.684 4.120 0.000 0.000 0.306 105 V C -0.616 175.592 176.094 0.191 0.000 1.052 105 V CA -1.158 61.266 62.300 0.207 0.000 0.885 105 V CB 1.821 33.656 31.823 0.020 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.813 124.442 120.500 0.214 0.000 2.740 106 R HA 0.857 5.197 4.340 0.000 0.000 0.282 106 R C -1.617 174.588 176.300 -0.158 0.000 0.969 106 R CA -0.874 55.200 56.100 -0.042 0.000 0.918 106 R CB 2.258 32.455 30.300 -0.172 0.000 1.175 106 R HN 0.528 nan 8.270 nan 0.000 0.464 107 L N 3.167 124.154 121.223 -0.394 0.000 2.289 107 L HA 0.547 4.887 4.340 0.000 0.000 0.285 107 L C -0.588 175.984 176.870 -0.498 0.000 1.049 107 L CA -0.436 54.140 54.840 -0.441 0.000 0.804 107 L CB 1.771 43.478 42.059 -0.586 0.000 1.195 107 L HN 0.680 nan 8.230 nan 0.000 0.428 108 V N 2.007 121.701 119.914 -0.367 0.000 3.141 108 V HA 1.073 5.193 4.120 0.000 0.000 0.312 108 V C -0.769 175.060 176.094 -0.442 0.000 1.157 108 V CA -0.207 61.832 62.300 -0.437 0.000 1.041 108 V CB 1.450 32.961 31.823 -0.521 0.000 1.071 108 V HN 1.202 nan 8.190 nan 0.000 0.441 109 A N 1.235 123.731 122.820 -0.539 0.000 2.520 109 A HA 0.915 5.235 4.320 0.000 0.000 0.298 109 A C -1.581 175.653 177.584 -0.583 0.000 1.051 109 A CA -0.415 51.374 52.037 -0.413 0.000 0.690 109 A CB 1.511 20.471 19.000 -0.067 0.000 1.281 109 A HN 0.890 nan 8.150 nan 0.000 0.402 110 F N 0.987 120.900 119.950 -0.061 0.000 2.480 110 F HA 0.514 5.041 4.527 0.000 0.000 0.329 110 F C 0.092 175.855 175.800 -0.062 0.000 1.091 110 F CA -0.568 57.382 58.000 -0.084 0.000 0.972 110 F CB 2.029 41.024 39.000 -0.008 0.000 1.150 110 F HN 0.555 nan 8.300 nan 0.000 0.467 111 D N 1.950 122.380 120.400 0.050 0.000 2.303 111 D HA 0.108 4.748 4.640 0.000 0.000 0.236 111 D C 0.518 176.905 176.300 0.145 0.000 1.068 111 D CA -0.377 53.679 54.000 0.093 0.000 0.830 111 D CB 0.795 41.549 40.800 -0.077 0.000 1.109 111 D HN 0.573 nan 8.370 nan 0.000 0.496 112 N N 3.372 122.180 118.700 0.180 0.000 2.412 112 N HA -0.118 4.622 4.740 0.000 0.000 0.184 112 N C 0.754 176.317 175.510 0.088 0.000 1.101 112 N CA 0.467 53.593 53.050 0.127 0.000 0.881 112 N CB 0.227 38.798 38.487 0.141 0.000 0.969 112 N HN 0.369 nan 8.380 nan 0.000 0.459 113 Q N 1.046 120.906 119.800 0.100 0.000 2.096 113 Q HA 0.100 4.440 4.340 0.000 0.000 0.197 113 Q C 1.336 177.370 176.000 0.057 0.000 0.964 113 Q CA 1.089 56.937 55.803 0.075 0.000 0.838 113 Q CB -0.037 28.754 28.738 0.089 0.000 0.906 113 Q HN 0.460 nan 8.270 nan 0.000 0.444 114 K N 0.653 121.087 120.400 0.057 0.000 2.365 114 K HA -0.006 4.314 4.320 0.000 0.000 0.197 114 K C 0.177 176.793 176.600 0.027 0.000 1.042 114 K CA -0.046 56.261 56.287 0.034 0.000 0.987 114 K CB 0.221 32.733 32.500 0.021 0.000 0.779 114 K HN 0.140 nan 8.250 nan 0.000 0.484 115 Q N 0.889 120.711 119.800 0.038 0.000 2.447 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.348 115 Q C -1.639 174.382 176.000 0.035 0.000 1.421 115 Q CA 0.135 55.958 55.803 0.032 0.000 0.978 115 Q CB -0.930 27.815 28.738 0.012 0.000 1.191 115 Q HN 0.107 nan 8.270 nan 0.000 0.371 116 V N 1.288 121.236 119.914 0.058 0.000 3.120 116 V HA 0.304 4.424 4.120 0.000 0.000 0.303 116 V C -0.942 175.215 176.094 0.104 0.000 1.238 116 V CA -0.575 61.761 62.300 0.061 0.000 1.008 116 V CB 2.175 33.994 31.823 -0.007 0.000 1.064 116 V HN 0.503 nan 8.190 nan 0.000 0.434 117 Q N 2.703 122.582 119.800 0.131 0.000 2.311 117 Q HA 0.231 4.571 4.340 0.000 0.000 0.272 117 Q C 0.163 176.026 176.000 -0.228 0.000 1.012 117 Q CA 0.549 56.309 55.803 -0.072 0.000 0.891 117 Q CB 0.982 29.639 28.738 -0.135 0.000 1.201 117 Q HN 0.759 nan 8.270 nan 0.000 0.391 118 I N 4.096 124.427 120.570 -0.398 0.000 4.181 118 I HA 0.208 4.378 4.170 0.000 0.000 0.331 118 I C -0.239 175.616 176.117 -0.438 0.000 1.312 118 I CA 0.095 61.077 61.300 -0.530 0.000 1.146 118 I CB 0.683 38.063 38.000 -1.032 0.000 1.074 118 I HN 0.766 nan 8.210 nan 0.000 0.402 119 M N -0.619 118.778 119.600 -0.338 0.000 2.603 119 M HA 0.695 5.175 4.480 0.000 0.000 0.275 119 M C -1.461 174.728 176.300 -0.185 0.000 1.226 119 M CA -0.386 54.819 55.300 -0.159 0.000 0.870 119 M CB 2.100 34.719 32.600 0.031 0.000 1.716 119 M HN -0.130 nan 8.290 nan 0.000 0.482 120 G N 2.472 111.216 108.800 -0.094 0.000 2.658 120 G HA2 0.609 4.569 3.960 0.000 0.000 0.301 120 G HA3 0.609 4.569 3.960 0.000 0.000 0.301 120 G C -2.010 172.886 174.900 -0.007 0.000 1.481 120 G CA -0.537 44.451 45.100 -0.187 0.000 0.931 120 G HN 1.458 nan 8.290 nan 0.000 0.573 121 F N 0.021 119.941 119.950 -0.051 0.000 2.703 121 F HA 0.745 5.272 4.527 0.000 0.000 0.308 121 F C -1.350 174.457 175.800 0.012 0.000 1.126 121 F CA -1.606 56.406 58.000 0.019 0.000 0.959 121 F CB 1.285 40.398 39.000 0.189 0.000 1.297 121 F HN 0.536 nan 8.300 nan 0.000 0.441 122 L N 2.753 124.105 121.223 0.215 0.000 2.410 122 L HA 0.457 4.797 4.340 0.000 0.000 0.273 122 L C 0.704 177.658 176.870 0.140 0.000 1.152 122 L CA 0.184 55.056 54.840 0.052 0.000 0.855 122 L CB 1.542 43.535 42.059 -0.110 0.000 1.129 122 L HN 0.797 nan 8.230 nan 0.000 0.463 123 V N 1.065 121.002 119.914 0.038 0.000 3.645 123 V HA 0.348 4.468 4.120 0.000 0.000 0.275 123 V C 0.186 176.259 176.094 -0.035 0.000 1.356 123 V CA 0.111 62.441 62.300 0.051 0.000 1.051 123 V CB -0.281 31.561 31.823 0.032 0.000 0.828 123 V HN 0.846 nan 8.190 nan 0.000 0.441 124 Q N 1.628 121.376 119.800 -0.086 0.000 2.353 124 Q HA 0.568 4.908 4.340 0.000 0.000 0.275 124 Q C -1.166 174.675 176.000 -0.265 0.000 1.029 124 Q CA -0.805 54.904 55.803 -0.156 0.000 0.848 124 Q CB 2.669 31.323 28.738 -0.141 0.000 1.390 124 Q HN 0.693 nan 8.270 nan 0.000 0.401 125 R N 2.190 122.463 120.500 -0.378 0.000 2.740 125 R HA 0.703 5.043 4.340 0.000 0.000 0.282 125 R C -2.644 173.340 176.300 -0.527 0.000 0.969 125 R CA -1.842 53.858 56.100 -0.667 0.000 0.918 125 R CB 1.467 31.376 30.300 -0.653 0.000 1.175 125 R HN 0.343 nan 8.270 nan 0.000 0.464 126 P HA -0.020 nan 4.420 nan 0.000 0.267 126 P C -0.349 176.858 177.300 -0.155 0.000 1.200 126 P CA -0.167 62.742 63.100 -0.319 0.000 0.772 126 P CB 0.658 32.183 31.700 -0.292 0.000 0.855 127 K N 1.004 121.360 120.400 -0.072 0.000 2.283 127 K HA -0.053 4.267 4.320 0.000 0.000 0.202 127 K C 1.592 178.225 176.600 0.055 0.000 1.048 127 K CA 1.477 57.768 56.287 0.007 0.000 0.948 127 K CB -0.398 32.102 32.500 0.000 0.000 0.742 127 K HN 0.548 nan 8.250 nan 0.000 0.458 128 S N 0.416 116.137 115.700 0.035 0.000 2.593 128 S HA 0.183 4.653 4.470 0.000 0.000 0.217 128 S C 0.853 175.523 174.600 0.117 0.000 0.966 128 S CA -0.371 57.866 58.200 0.063 0.000 0.914 128 S CB -0.029 63.196 63.200 0.042 0.000 0.776 128 S HN 0.211 nan 8.310 nan 0.000 0.523 129 A N 1.876 124.796 122.820 0.166 0.000 2.492 129 A HA 0.507 4.827 4.320 0.000 0.000 0.254 129 A C 0.849 178.654 177.584 0.368 0.000 1.091 129 A CA -0.630 51.588 52.037 0.303 0.000 0.768 129 A CB 0.106 19.306 19.000 0.333 0.000 1.028 129 A HN 0.617 nan 8.150 nan 0.000 0.498 130 R N 1.227 121.885 120.500 0.263 0.000 2.535 130 R HA 0.125 4.465 4.340 0.000 0.000 0.323 130 R C -0.420 175.932 176.300 0.087 0.000 0.979 130 R CA 0.343 56.505 56.100 0.103 0.000 1.120 130 R CB 0.442 30.769 30.300 0.046 0.000 1.306 130 R HN 0.721 nan 8.270 nan 0.000 0.540 131 D N 0.589 121.153 120.400 0.273 0.000 2.358 131 D HA -0.026 4.614 4.640 0.000 0.000 0.224 131 D C -0.066 176.410 176.300 0.293 0.000 1.123 131 D CA -0.381 53.754 54.000 0.225 0.000 0.833 131 D CB -0.000 40.947 40.800 0.246 0.000 0.946 131 D HN 0.282 nan 8.370 nan 0.000 0.505 132 W N -0.350 120.997 121.300 0.079 0.000 3.031 132 W HA 0.618 5.279 4.660 0.000 0.000 0.337 132 W C -1.002 175.519 176.519 0.004 0.000 1.187 132 W CA -0.951 56.433 57.345 0.066 0.000 1.166 132 W CB 0.522 30.070 29.460 0.147 0.000 1.437 132 W HN -0.366 nan 8.180 nan 0.000 0.551 133 Q N 2.497 122.281 119.800 -0.027 0.000 2.306 133 Q HA 0.443 4.783 4.340 0.000 0.000 0.265 133 Q C -2.095 173.840 176.000 -0.109 0.000 1.022 133 Q CA -2.057 53.600 55.803 -0.243 0.000 0.853 133 Q CB 2.037 30.644 28.738 -0.218 0.000 1.327 133 Q HN 0.177 nan 8.270 nan 0.000 0.449 134 P HA 0.024 nan 4.420 nan 0.000 0.269 134 P C 0.059 177.349 177.300 -0.015 0.000 1.215 134 P CA 0.158 63.236 63.100 -0.037 0.000 0.780 134 P CB 0.644 32.279 31.700 -0.108 0.000 0.898 135 A N 2.643 125.492 122.820 0.048 0.000 1.927 135 A HA -0.310 4.010 4.320 0.000 0.000 0.220 135 A C 2.173 179.748 177.584 -0.016 0.000 1.185 135 A CA 2.635 54.691 52.037 0.032 0.000 0.639 135 A CB -2.153 16.890 19.000 0.071 0.000 0.820 135 A HN 0.717 nan 8.150 nan 0.000 0.451 136 N N -1.146 117.540 118.700 -0.022 0.000 2.515 136 N HA 0.209 4.949 4.740 0.000 0.000 0.185 136 N C 1.437 176.900 175.510 -0.077 0.000 1.109 136 N CA 1.710 54.739 53.050 -0.033 0.000 0.903 136 N CB -0.686 37.789 38.487 -0.020 0.000 0.969 136 N HN 0.894 nan 8.380 nan 0.000 0.450 137 K N 0.501 120.827 120.400 -0.122 0.000 2.414 137 K HA 0.255 4.575 4.320 0.000 0.000 0.204 137 K C 1.650 178.097 176.600 -0.256 0.000 1.026 137 K CA -0.228 55.960 56.287 -0.164 0.000 1.108 137 K CB -0.330 32.071 32.500 -0.165 0.000 0.855 137 K HN 0.500 nan 8.250 nan 0.000 0.517 138 R N 0.686 120.983 120.500 -0.339 0.000 2.153 138 R HA 0.017 4.357 4.340 0.000 0.000 0.218 138 R C 0.683 176.491 176.300 -0.820 0.000 1.072 138 R CA 1.250 56.935 56.100 -0.692 0.000 0.990 138 R CB 0.197 29.966 30.300 -0.884 0.000 0.889 138 R HN 0.478 nan 8.270 nan 0.000 0.452 139 S N -0.185 115.278 115.700 -0.395 0.000 2.568 139 S HA 0.599 5.069 4.470 0.000 0.000 0.293 139 S C -0.124 174.423 174.600 -0.089 0.000 1.089 139 S CA -0.907 57.195 58.200 -0.162 0.000 0.945 139 S CB 2.314 65.560 63.200 0.077 0.000 1.077 139 S HN 0.011 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.887 119.914 -0.045 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556