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 3hwg_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRX XXDPQKMYAT DATA SEQUENCE IYELKXXKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSXLKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.206 58.200 0.010 0.000 1.107 5 S CB 0.000 63.209 63.200 0.015 0.000 0.593 6 D N 1.668 122.072 120.400 0.007 0.000 2.619 6 D HA 0.764 5.404 4.640 0.000 0.000 0.241 6 D C -1.014 175.284 176.300 -0.004 0.000 1.087 6 D CA -0.114 53.886 54.000 0.000 0.000 0.851 6 D CB 1.583 42.390 40.800 0.011 0.000 1.474 6 D HN 0.456 nan 8.370 nan 0.000 0.478 7 L N 1.688 122.894 121.223 -0.027 0.000 2.482 7 L HA 0.470 4.810 4.340 0.000 0.000 0.263 7 L C -0.450 176.398 176.870 -0.037 0.000 0.957 7 L CA -0.880 53.934 54.840 -0.043 0.000 0.836 7 L CB 2.314 44.310 42.059 -0.104 0.000 1.324 7 L HN 0.237 nan 8.230 nan 0.000 0.406 8 I N 3.806 124.348 120.570 -0.046 0.000 2.618 8 I HA 0.105 4.275 4.170 0.000 0.000 0.284 8 I C -1.872 174.298 176.117 0.088 0.000 1.146 8 I CA -1.344 59.949 61.300 -0.012 0.000 1.425 8 I CB 0.654 38.615 38.000 -0.064 0.000 1.383 8 I HN 0.266 nan 8.210 nan 0.000 0.562 9 P HA 0.074 nan 4.420 nan 0.000 0.269 9 P C -0.649 176.634 177.300 -0.028 0.000 1.209 9 P CA -0.344 62.758 63.100 0.003 0.000 0.776 9 P CB 0.555 32.225 31.700 -0.049 0.000 0.876 10 A N 4.839 127.608 122.820 -0.085 0.000 2.477 10 A HA 0.392 4.712 4.320 0.000 0.000 0.246 10 A C -1.782 175.559 177.584 -0.404 0.000 1.078 10 A CA -0.871 50.926 52.037 -0.399 0.000 0.770 10 A CB -1.078 17.843 19.000 -0.131 0.000 1.011 10 A HN 0.442 nan 8.150 nan 0.000 0.494 11 P HA 0.312 nan 4.420 nan 0.000 0.274 11 P C -2.714 174.409 177.300 -0.295 0.000 1.237 11 P CA -1.329 61.531 63.100 -0.400 0.000 0.793 11 P CB -0.153 31.253 31.700 -0.489 0.000 0.977 12 P HA 0.021 nan 4.420 nan 0.000 0.268 12 P C 1.330 178.497 177.300 -0.221 0.000 1.204 12 P CA -0.171 62.822 63.100 -0.179 0.000 0.768 12 P CB 0.440 32.057 31.700 -0.139 0.000 0.842 13 L N 1.831 122.944 121.223 -0.184 0.000 2.263 13 L HA -0.187 4.153 4.340 0.000 0.000 0.216 13 L C 2.787 179.543 176.870 -0.191 0.000 1.111 13 L CA 2.293 57.009 54.840 -0.207 0.000 0.773 13 L CB -2.475 39.511 42.059 -0.122 0.000 0.906 13 L HN 0.718 nan 8.230 nan 0.000 0.439 14 S N -1.281 114.328 115.700 -0.150 0.000 2.419 14 S HA -0.223 4.247 4.470 0.000 0.000 0.233 14 S C 1.785 176.306 174.600 -0.132 0.000 1.016 14 S CA 1.128 59.255 58.200 -0.122 0.000 0.974 14 S CB -0.452 62.690 63.200 -0.097 0.000 0.786 14 S HN 0.705 nan 8.310 nan 0.000 0.492 15 K N 0.821 121.115 120.400 -0.177 0.000 2.444 15 K HA 0.234 4.554 4.320 0.000 0.000 0.193 15 K C -0.584 175.906 176.600 -0.182 0.000 1.024 15 K CA 0.075 56.258 56.287 -0.174 0.000 1.077 15 K CB 0.388 32.759 32.500 -0.215 0.000 0.833 15 K HN 0.250 nan 8.250 nan 0.000 0.517 16 V N 3.885 123.652 119.914 -0.244 0.000 2.293 16 V HA 0.188 4.308 4.120 0.000 0.000 0.275 16 V C -2.336 173.679 176.094 -0.133 0.000 1.021 16 V CA -2.106 60.053 62.300 -0.235 0.000 0.815 16 V CB 0.847 32.274 31.823 -0.659 0.000 1.025 16 V HN 0.019 nan 8.190 nan 0.000 0.448 17 P HA 0.265 nan 4.420 nan 0.000 0.272 17 P C -0.803 176.428 177.300 -0.116 0.000 1.240 17 P CA -0.412 62.635 63.100 -0.087 0.000 0.791 17 P CB 0.754 32.401 31.700 -0.089 0.000 0.978 18 L N 1.334 122.494 121.223 -0.104 0.000 2.341 18 L HA 0.406 4.746 4.340 0.000 0.000 0.278 18 L C -0.368 176.456 176.870 -0.077 0.000 1.005 18 L CA -0.955 53.815 54.840 -0.116 0.000 0.818 18 L CB 1.573 43.560 42.059 -0.120 0.000 1.259 18 L HN 0.191 nan 8.230 nan 0.000 0.418 19 Q N 3.172 122.934 119.800 -0.065 0.000 2.263 19 Q HA 0.057 4.397 4.340 0.000 0.000 0.289 19 Q C -0.737 175.302 176.000 0.066 0.000 1.061 19 Q CA 0.852 56.665 55.803 0.016 0.000 0.927 19 Q CB 0.375 29.171 28.738 0.096 0.000 1.154 19 Q HN 0.640 nan 8.270 nan 0.000 0.378 20 Q N 3.696 123.530 119.800 0.057 0.000 2.311 20 Q HA 0.031 4.371 4.340 0.000 0.000 0.272 20 Q C -0.154 175.917 176.000 0.117 0.000 1.012 20 Q CA 0.120 55.962 55.803 0.066 0.000 0.891 20 Q CB 0.487 29.251 28.738 0.043 0.000 1.201 20 Q HN 0.842 nan 8.270 nan 0.000 0.391 21 N N 2.169 120.937 118.700 0.112 0.000 2.714 21 N HA -0.237 4.503 4.740 0.000 0.000 0.253 21 N C -1.319 174.306 175.510 0.191 0.000 1.024 21 N CA 0.317 53.440 53.050 0.122 0.000 0.726 21 N CB -1.186 37.351 38.487 0.084 0.000 0.908 21 N HN 0.598 nan 8.380 nan 0.000 0.542 22 F N 0.788 120.792 119.950 0.089 0.000 2.602 22 F HA 0.094 4.621 4.527 0.000 0.000 0.385 22 F C 0.639 176.545 175.800 0.177 0.000 1.063 22 F CA 0.264 58.361 58.000 0.163 0.000 1.233 22 F CB 0.530 39.569 39.000 0.066 0.000 1.067 22 F HN 0.139 nan 8.300 nan 0.000 0.564 23 Q N 5.549 125.082 119.800 -0.446 0.000 2.430 23 Q HA 0.114 4.454 4.340 0.000 0.000 0.245 23 Q C 0.762 176.441 176.000 -0.536 0.000 1.021 23 Q CA -0.279 55.261 55.803 -0.439 0.000 0.867 23 Q CB 1.066 29.463 28.738 -0.569 0.000 1.210 23 Q HN 0.821 nan 8.270 nan 0.000 0.487 24 D N 1.096 121.406 120.400 -0.149 0.000 2.178 24 D HA -0.229 4.411 4.640 0.000 0.000 0.202 24 D C 1.322 177.768 176.300 0.244 0.000 0.974 24 D CA 1.633 55.779 54.000 0.243 0.000 0.841 24 D CB -0.530 40.516 40.800 0.409 0.000 0.953 24 D HN 0.497 nan 8.370 nan 0.000 0.478 25 N N -0.352 118.384 118.700 0.061 0.000 2.331 25 N HA -0.143 4.597 4.740 0.000 0.000 0.180 25 N C 1.792 177.316 175.510 0.022 0.000 1.019 25 N CA 0.777 53.856 53.050 0.049 0.000 0.881 25 N CB -0.681 37.801 38.487 -0.008 0.000 0.972 25 N HN 0.193 nan 8.380 nan 0.000 0.435 26 Q N -0.819 118.923 119.800 -0.096 0.000 2.212 26 Q HA 0.358 4.698 4.340 0.000 0.000 0.199 26 Q C 1.545 177.659 176.000 0.191 0.000 0.950 26 Q CA 0.905 56.628 55.803 -0.133 0.000 0.863 26 Q CB -0.537 27.808 28.738 -0.655 0.000 0.944 26 Q HN 0.698 nan 8.270 nan 0.000 0.465 27 F N 1.696 121.774 119.950 0.213 0.000 2.407 27 F HA -0.029 4.498 4.527 0.000 0.000 0.299 27 F C 0.922 176.956 175.800 0.391 0.000 1.097 27 F CA -0.078 58.194 58.000 0.453 0.000 1.422 27 F CB 0.177 39.421 39.000 0.406 0.000 1.067 27 F HN 0.038 nan 8.300 nan 0.000 0.539 28 Q N 0.859 120.895 119.800 0.394 0.000 2.432 28 Q HA 0.431 4.771 4.340 0.000 0.000 0.264 28 Q C 0.378 176.407 176.000 0.048 0.000 1.035 28 Q CA 0.453 56.458 55.803 0.336 0.000 0.908 28 Q CB 0.833 29.780 28.738 0.348 0.000 1.280 28 Q HN 0.367 nan 8.270 nan 0.000 0.455 29 G N 0.778 109.601 108.800 0.038 0.000 2.362 29 G HA2 -0.139 3.821 3.960 0.000 0.000 0.517 29 G HA3 -0.139 3.821 3.960 0.000 0.000 0.517 29 G C -1.527 173.248 174.900 -0.209 0.000 1.256 29 G CA -0.508 44.512 45.100 -0.133 0.000 1.027 29 G HN 0.709 nan 8.290 nan 0.000 0.491 30 K N -0.264 119.925 120.400 -0.351 0.000 2.201 30 K HA 0.512 4.832 4.320 0.000 0.000 0.278 30 K C -1.101 175.112 176.600 -0.645 0.000 1.027 30 K CA -0.512 55.540 56.287 -0.391 0.000 0.909 30 K CB 0.689 32.955 32.500 -0.390 0.000 1.062 30 K HN 0.414 nan 8.250 nan 0.000 0.465 31 W N 3.000 124.013 121.300 -0.478 0.000 2.666 31 W HA 0.319 4.979 4.660 0.000 0.000 0.334 31 W C -0.736 175.518 176.519 -0.442 0.000 1.051 31 W CA -0.650 56.405 57.345 -0.484 0.000 1.224 31 W CB 0.897 29.893 29.460 -0.774 0.000 1.405 31 W HN 0.425 nan 8.180 nan 0.000 0.513 32 Y N 1.265 121.667 120.300 0.171 0.000 2.323 32 Y HA 0.369 4.919 4.550 0.000 0.000 0.331 32 Y C 0.435 176.425 175.900 0.150 0.000 1.092 32 Y CA -1.050 57.109 58.100 0.099 0.000 1.150 32 Y CB 0.786 39.280 38.460 0.056 0.000 1.200 32 Y HN -0.018 nan 8.280 nan 0.000 0.472 33 V N 5.401 125.381 119.914 0.112 0.000 2.302 33 V HA -0.032 4.088 4.120 0.000 0.000 0.244 33 V C 0.967 177.038 176.094 -0.039 0.000 1.160 33 V CA 0.049 62.320 62.300 -0.047 0.000 1.127 33 V CB -0.509 30.962 31.823 -0.587 0.000 1.253 33 V HN 0.873 nan 8.190 nan 0.000 0.496 34 V N 1.956 121.890 119.914 0.033 0.000 3.052 34 V HA 0.435 4.555 4.120 0.000 0.000 0.254 34 V C 0.928 177.012 176.094 -0.017 0.000 1.100 34 V CA 1.067 63.398 62.300 0.051 0.000 1.112 34 V CB -0.169 31.718 31.823 0.107 0.000 0.738 34 V HN 0.675 nan 8.190 nan 0.000 0.469 35 G N -0.115 108.510 108.800 -0.291 0.000 2.638 35 G HA2 0.671 4.631 3.960 0.000 0.000 0.302 35 G HA3 0.671 4.631 3.960 0.000 0.000 0.302 35 G C -1.806 172.811 174.900 -0.472 0.000 1.365 35 G CA -0.598 44.106 45.100 -0.660 0.000 0.987 35 G HN 0.246 nan 8.290 nan 0.000 0.495 36 L N 1.455 122.570 121.223 -0.181 0.000 2.482 36 L HA 0.747 5.087 4.340 0.000 0.000 0.269 36 L C -0.497 176.466 176.870 0.154 0.000 0.967 36 L CA -0.739 54.129 54.840 0.046 0.000 0.851 36 L CB 1.738 43.820 42.059 0.038 0.000 1.242 36 L HN 0.799 nan 8.230 nan 0.000 0.404 37 A N 3.137 126.101 122.820 0.240 0.000 2.449 37 A HA 1.002 5.322 4.320 0.000 0.000 0.302 37 A C -0.578 177.006 177.584 -0.000 0.000 1.048 37 A CA 0.020 52.111 52.037 0.089 0.000 0.708 37 A CB 2.047 21.024 19.000 -0.037 0.000 1.274 37 A HN 0.853 nan 8.150 nan 0.000 0.410 38 G N 0.442 109.181 108.800 -0.102 0.000 2.368 38 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 38 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 38 G C -0.010 174.680 174.900 -0.351 0.000 1.467 38 G CA 0.063 44.940 45.100 -0.372 0.000 0.804 38 G HN 1.081 nan 8.290 nan 0.000 0.535 39 N N -0.598 117.670 118.700 -0.720 0.000 2.459 39 N HA 0.067 4.807 4.740 0.000 0.000 0.181 39 N C 1.716 177.211 175.510 -0.024 0.000 1.046 39 N CA 1.708 54.499 53.050 -0.430 0.000 0.904 39 N CB 0.008 38.272 38.487 -0.371 0.000 0.964 39 N HN 0.751 nan 8.380 nan 0.000 0.444 40 A N 0.202 123.045 122.820 0.038 0.000 2.169 40 A HA 0.305 4.625 4.320 0.000 0.000 0.210 40 A C 0.779 178.407 177.584 0.072 0.000 1.168 40 A CA -0.238 51.875 52.037 0.126 0.000 0.813 40 A CB 0.114 19.178 19.000 0.107 0.000 0.861 40 A HN 0.141 nan 8.150 nan 0.000 0.481 41 I N 0.890 121.496 120.570 0.059 0.000 2.575 41 I HA 0.410 4.581 4.170 0.000 0.000 0.285 41 I C 0.170 176.239 176.117 -0.080 0.000 1.085 41 I CA 0.207 61.512 61.300 0.007 0.000 1.403 41 I CB 0.227 38.232 38.000 0.008 0.000 1.409 41 I HN 0.152 nan 8.210 nan 0.000 0.557 42 L N 5.174 126.313 121.223 -0.140 0.000 2.431 42 L HA 0.884 5.224 4.340 0.000 0.000 0.266 42 L C 0.427 177.222 176.870 -0.125 0.000 0.978 42 L CA -1.104 53.584 54.840 -0.253 0.000 0.822 42 L CB 1.114 43.030 42.059 -0.239 0.000 1.310 42 L HN 0.817 nan 8.230 nan 0.000 0.409 48 P HA 0.550 nan 4.420 nan 0.000 0.269 48 P C 0.594 177.927 177.300 0.055 0.000 1.215 48 P CA 0.044 63.169 63.100 0.043 0.000 0.780 48 P CB 0.525 32.257 31.700 0.052 0.000 0.898 49 Q N 1.916 121.755 119.800 0.065 0.000 2.247 49 Q HA 0.070 4.410 4.340 0.000 0.000 0.288 49 Q C 0.113 176.181 176.000 0.114 0.000 1.079 49 Q CA 0.339 56.194 55.803 0.087 0.000 0.932 49 Q CB -0.492 28.305 28.738 0.098 0.000 1.133 49 Q HN 0.424 nan 8.270 nan 0.000 0.377 50 K N 1.941 122.419 120.400 0.130 0.000 2.174 50 K HA 0.454 4.774 4.320 0.000 0.000 0.275 50 K C 0.309 177.036 176.600 0.212 0.000 1.015 50 K CA -0.421 55.961 56.287 0.158 0.000 0.933 50 K CB 1.275 33.880 32.500 0.175 0.000 1.025 50 K HN 0.865 nan 8.250 nan 0.000 0.463 51 M N 3.981 123.684 119.600 0.173 0.000 2.245 51 M HA 0.091 4.571 4.480 0.000 0.000 0.344 51 M C -1.090 175.355 176.300 0.243 0.000 1.170 51 M CA 0.218 55.608 55.300 0.150 0.000 1.135 51 M CB 0.242 32.896 32.600 0.089 0.000 1.574 51 M HN 0.575 nan 8.290 nan 0.000 0.452 52 Y N 2.606 122.992 120.300 0.145 0.000 2.605 52 Y HA 0.890 5.440 4.550 0.000 0.000 0.343 52 Y C -1.276 174.721 175.900 0.163 0.000 1.036 52 Y CA -1.385 56.792 58.100 0.129 0.000 1.065 52 Y CB 0.789 39.293 38.460 0.072 0.000 1.288 52 Y HN 0.730 nan 8.280 nan 0.000 0.481 53 A N 0.775 123.729 122.820 0.223 0.000 2.311 53 A HA 0.863 5.183 4.320 0.000 0.000 0.334 53 A C -0.932 176.714 177.584 0.104 0.000 1.139 53 A CA -0.752 51.312 52.037 0.045 0.000 0.830 53 A CB 1.022 19.966 19.000 -0.092 0.000 1.234 53 A HN 0.792 nan 8.150 nan 0.000 0.483 54 T N 1.078 115.636 114.554 0.007 0.000 2.937 54 T HA 0.462 4.812 4.350 0.000 0.000 0.297 54 T C -0.767 173.884 174.700 -0.081 0.000 0.991 54 T CA -0.161 61.938 62.100 -0.002 0.000 0.990 54 T CB 0.800 69.729 68.868 0.102 0.000 0.991 54 T HN 0.506 nan 8.240 nan 0.000 0.440 55 I N 3.356 123.844 120.570 -0.137 0.000 2.312 55 I HA 0.368 4.538 4.170 0.000 0.000 0.290 55 I C -0.716 175.304 176.117 -0.162 0.000 1.008 55 I CA -1.223 60.018 61.300 -0.099 0.000 1.226 55 I CB -0.164 37.792 38.000 -0.074 0.000 1.371 55 I HN 0.765 nan 8.210 nan 0.000 0.468 56 Y N 2.583 122.847 120.300 -0.060 0.000 2.594 56 Y HA 0.487 5.037 4.550 0.000 0.000 0.342 56 Y C 1.050 177.061 175.900 0.186 0.000 1.010 56 Y CA -0.401 57.706 58.100 0.011 0.000 1.270 56 Y CB 0.643 39.024 38.460 -0.130 0.000 1.125 56 Y HN 0.818 nan 8.280 nan 0.000 0.513 57 E N 5.090 125.445 120.200 0.258 0.000 2.044 57 E HA 0.275 4.625 4.350 0.000 0.000 0.282 57 E C -0.563 176.195 176.600 0.263 0.000 1.031 57 E CA -0.676 55.848 56.400 0.207 0.000 0.824 57 E CB 0.733 30.482 29.700 0.082 0.000 1.076 57 E HN 0.754 nan 8.360 nan 0.000 0.395 58 L N 3.387 124.754 121.223 0.240 0.000 2.456 58 L HA 0.175 4.515 4.340 0.000 0.000 0.277 58 L C 0.664 177.536 176.870 0.004 0.000 1.124 58 L CA -0.015 54.842 54.840 0.029 0.000 0.880 58 L CB 0.549 42.630 42.059 0.036 0.000 1.192 58 L HN 0.602 nan 8.230 nan 0.000 0.463 63 S N -0.599 115.100 115.700 -0.001 0.000 2.655 63 S HA 0.774 5.244 4.470 0.000 0.000 0.265 63 S C -0.186 174.374 174.600 -0.068 0.000 1.240 63 S CA -0.272 57.955 58.200 0.044 0.000 0.986 63 S CB 0.342 63.615 63.200 0.123 0.000 0.985 63 S HN 0.384 nan 8.310 nan 0.000 0.562 64 Y N 1.552 121.953 120.300 0.168 0.000 2.360 64 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 64 Y C 0.639 176.528 175.900 -0.019 0.000 1.039 64 Y CA -0.713 57.450 58.100 0.104 0.000 1.109 64 Y CB 1.195 39.742 38.460 0.145 0.000 1.201 64 Y HN 0.589 nan 8.280 nan 0.000 0.458 65 N N 3.096 121.869 118.700 0.122 0.000 2.589 65 N HA 0.189 4.929 4.740 0.000 0.000 0.232 65 N C -1.605 173.811 175.510 -0.157 0.000 1.015 65 N CA -0.093 52.942 53.050 -0.024 0.000 0.931 65 N CB 0.745 39.231 38.487 -0.003 0.000 1.150 65 N HN 0.366 nan 8.380 nan 0.000 0.512 66 V N 2.579 122.269 119.914 -0.374 0.000 2.385 66 V HA 0.260 4.380 4.120 0.000 0.000 0.269 66 V C 0.733 176.601 176.094 -0.376 0.000 1.043 66 V CA -0.370 61.559 62.300 -0.618 0.000 0.906 66 V CB 0.947 32.059 31.823 -1.185 0.000 0.995 66 V HN 0.534 nan 8.190 nan 0.000 0.467 67 T N 3.933 118.329 114.554 -0.262 0.000 2.812 67 T HA 0.441 4.791 4.350 0.000 0.000 0.282 67 T C -0.301 174.358 174.700 -0.068 0.000 0.990 67 T CA -0.308 61.725 62.100 -0.112 0.000 0.960 67 T CB 1.117 69.970 68.868 -0.024 0.000 0.948 67 T HN 0.600 nan 8.240 nan 0.000 0.438 68 S N 3.530 119.212 115.700 -0.030 0.000 2.429 68 S HA 0.629 5.099 4.470 0.000 0.000 0.302 68 S C 0.321 174.918 174.600 -0.005 0.000 1.115 68 S CA -0.625 57.587 58.200 0.019 0.000 1.095 68 S CB 1.034 64.234 63.200 0.000 0.000 0.987 68 S HN 0.946 nan 8.310 nan 0.000 0.474 69 V N 4.988 124.913 119.914 0.019 0.000 2.334 69 V HA 0.553 4.673 4.120 0.000 0.000 0.267 69 V C -0.359 175.718 176.094 -0.028 0.000 1.040 69 V CA -0.289 61.944 62.300 -0.111 0.000 0.866 69 V CB 0.247 32.039 31.823 -0.052 0.000 1.019 69 V HN 0.650 nan 8.190 nan 0.000 0.468 70 L N 4.954 126.099 121.223 -0.131 0.000 2.325 70 L HA 0.528 4.868 4.340 0.000 0.000 0.278 70 L C -0.519 176.362 176.870 0.019 0.000 1.023 70 L CA -0.367 54.450 54.840 -0.038 0.000 0.811 70 L CB 1.664 43.631 42.059 -0.153 0.000 1.249 70 L HN 0.792 nan 8.230 nan 0.000 0.431 71 F N 3.233 123.153 119.950 -0.050 0.000 2.371 71 F HA 0.610 5.137 4.527 0.000 0.000 0.363 71 F C 0.208 175.985 175.800 -0.037 0.000 1.122 71 F CA -0.464 57.510 58.000 -0.044 0.000 1.129 71 F CB 0.464 39.460 39.000 -0.007 0.000 1.173 71 F HN 0.616 nan 8.300 nan 0.000 0.489 72 R N 3.509 123.722 120.500 -0.478 0.000 2.584 72 R HA 0.626 4.966 4.340 0.000 0.000 0.276 72 R C 0.276 176.320 176.300 -0.428 0.000 1.046 72 R CA -0.399 55.431 56.100 -0.450 0.000 0.906 72 R CB 0.534 30.696 30.300 -0.229 0.000 1.215 72 R HN 1.249 nan 8.270 nan 0.000 0.449 73 K N -0.282 119.882 120.400 -0.393 0.000 3.096 73 K HA 0.208 4.528 4.320 0.000 0.000 0.266 73 K C 1.126 177.590 176.600 -0.226 0.000 1.043 73 K CA 2.429 58.568 56.287 -0.248 0.000 0.758 73 K CB -3.161 29.251 32.500 -0.147 0.000 1.260 73 K HN 2.895 nan 8.250 nan 0.000 0.481 74 K N -1.426 118.752 120.400 -0.369 0.000 3.069 74 K HA -0.187 4.133 4.320 0.000 0.000 0.267 74 K C 0.104 176.754 176.600 0.085 0.000 1.082 74 K CA 2.442 58.686 56.287 -0.071 0.000 0.782 74 K CB -2.244 30.275 32.500 0.032 0.000 1.230 74 K HN 1.511 nan 8.250 nan 0.000 0.488 75 K N -1.760 118.634 120.400 -0.009 0.000 2.532 75 K HA 0.565 4.885 4.320 0.000 0.000 0.265 75 K C -0.832 175.846 176.600 0.131 0.000 0.948 75 K CA -0.445 55.901 56.287 0.098 0.000 0.842 75 K CB 2.326 34.839 32.500 0.023 0.000 1.392 75 K HN 0.312 nan 8.250 nan 0.000 0.436 76 c N 2.105 120.780 118.600 0.125 0.000 2.349 76 c HA 0.298 4.868 4.570 0.000 0.000 0.348 76 c C -0.285 173.675 174.090 -0.216 0.000 1.223 76 c CA -0.721 55.592 56.329 -0.027 0.000 1.746 76 c CB -0.898 41.593 42.510 -0.033 0.000 2.360 76 c HN 0.602 nan 8.230 nan 0.000 0.533 77 D N 1.229 121.452 120.400 -0.294 0.000 2.175 77 D HA 0.458 5.098 4.640 0.000 0.000 0.248 77 D C -0.880 175.153 176.300 -0.445 0.000 1.047 77 D CA 0.013 53.870 54.000 -0.238 0.000 0.883 77 D CB 0.697 41.415 40.800 -0.137 0.000 1.180 77 D HN 0.525 nan 8.370 nan 0.000 0.438 78 Y N -0.171 120.118 120.300 -0.018 0.000 2.426 78 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 78 Y C 0.099 175.974 175.900 -0.042 0.000 0.989 78 Y CA -0.844 57.240 58.100 -0.026 0.000 1.284 78 Y CB 0.639 39.087 38.460 -0.020 0.000 1.104 78 Y HN 0.533 nan 8.280 nan 0.000 0.481 79 W N 3.544 124.867 121.300 0.039 0.000 2.308 79 W HA 0.786 5.446 4.660 0.000 0.000 0.311 79 W C -0.861 175.654 176.519 -0.006 0.000 1.088 79 W CA -1.283 56.063 57.345 0.001 0.000 1.309 79 W CB -0.231 29.193 29.460 -0.060 0.000 1.229 79 W HN 0.776 nan 8.180 nan 0.000 0.427 80 I N 2.061 122.634 120.570 0.006 0.000 2.412 80 I HA 1.019 5.189 4.170 0.000 0.000 0.296 80 I C -0.114 175.988 176.117 -0.024 0.000 0.987 80 I CA -1.009 60.275 61.300 -0.027 0.000 1.180 80 I CB 0.649 38.639 38.000 -0.016 0.000 1.340 80 I HN 1.493 nan 8.210 nan 0.000 0.455 81 R N 2.760 123.199 120.500 -0.102 0.000 2.752 81 R HA 0.910 5.250 4.340 0.000 0.000 0.271 81 R C -0.337 175.860 176.300 -0.172 0.000 1.026 81 R CA 0.037 56.089 56.100 -0.081 0.000 0.901 81 R CB 0.619 30.846 30.300 -0.121 0.000 1.243 81 R HN 1.194 nan 8.270 nan 0.000 0.463 82 T N 1.471 116.001 114.554 -0.039 0.000 2.812 82 T HA 0.642 4.992 4.350 0.000 0.000 0.282 82 T C -0.864 173.992 174.700 0.260 0.000 0.990 82 T CA -0.184 61.929 62.100 0.022 0.000 0.960 82 T CB 0.375 69.296 68.868 0.088 0.000 0.948 82 T HN 0.385 nan 8.240 nan 0.000 0.438 83 F N 2.272 122.306 119.950 0.140 0.000 2.385 83 F HA 0.495 5.022 4.527 0.000 0.000 0.360 83 F C 0.184 176.161 175.800 0.295 0.000 1.122 83 F CA -1.175 56.948 58.000 0.205 0.000 1.090 83 F CB 1.326 40.396 39.000 0.116 0.000 1.150 83 F HN 0.151 nan 8.300 nan 0.000 0.472 84 V N 4.921 125.135 119.914 0.499 0.000 2.427 84 V HA 0.255 4.375 4.120 0.000 0.000 0.286 84 V C -2.158 174.220 176.094 0.475 0.000 1.034 84 V CA -2.358 60.182 62.300 0.400 0.000 0.893 84 V CB 1.367 33.343 31.823 0.254 0.000 0.982 84 V HN 0.501 nan 8.190 nan 0.000 0.452 85 P HA 0.111 nan 4.420 nan 0.000 0.262 85 P C 0.442 177.778 177.300 0.059 0.000 1.182 85 P CA 0.626 63.861 63.100 0.224 0.000 0.761 85 P CB 0.543 32.348 31.700 0.175 0.000 0.795 86 G N 1.394 110.136 108.800 -0.097 0.000 2.714 86 G HA2 0.182 4.142 3.960 0.000 0.000 0.197 86 G HA3 0.182 4.142 3.960 0.000 0.000 0.197 86 G C 1.203 176.059 174.900 -0.073 0.000 1.449 86 G CA 0.147 45.206 45.100 -0.068 0.000 1.065 86 G HN 0.441 nan 8.290 nan 0.000 0.575 87 S N -1.232 114.425 115.700 -0.071 0.000 2.402 87 S HA 0.042 4.512 4.470 0.000 0.000 0.229 87 S C 0.852 175.410 174.600 -0.071 0.000 1.021 87 S CA 0.804 58.971 58.200 -0.054 0.000 0.974 87 S CB -0.108 63.065 63.200 -0.045 0.000 0.800 87 S HN 0.468 nan 8.310 nan 0.000 0.484 88 Q N 1.363 121.092 119.800 -0.119 0.000 2.348 88 Q HA 0.514 4.854 4.340 0.000 0.000 0.271 88 Q C -3.116 172.773 176.000 -0.185 0.000 1.067 88 Q CA -2.623 53.108 55.803 -0.120 0.000 0.839 88 Q CB 1.166 29.832 28.738 -0.120 0.000 1.354 88 Q HN 0.112 nan 8.270 nan 0.000 0.447 89 P HA 0.077 nan 4.420 nan 0.000 0.267 89 P C 0.635 177.775 177.300 -0.265 0.000 1.205 89 P CA 0.979 64.036 63.100 -0.071 0.000 0.765 89 P CB 0.390 32.167 31.700 0.128 0.000 0.828 90 G N 2.192 110.518 108.800 -0.789 0.000 2.254 90 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 90 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 90 G C -0.069 174.147 174.900 -1.140 0.000 1.003 90 G CA -0.391 43.888 45.100 -1.369 0.000 0.622 90 G HN 0.546 nan 8.290 nan 0.000 0.507 91 E N -0.166 119.456 120.200 -0.963 0.000 2.231 91 E HA 0.664 5.014 4.350 0.000 0.000 0.277 91 E C -0.868 175.149 176.600 -0.973 0.000 0.999 91 E CA -0.418 55.560 56.400 -0.702 0.000 0.827 91 E CB 0.994 30.474 29.700 -0.365 0.000 1.101 91 E HN 0.250 nan 8.360 nan 0.000 0.393 92 F N -0.058 119.827 119.950 -0.109 0.000 2.613 92 F HA 0.347 4.875 4.527 0.000 0.000 0.310 92 F C 0.278 176.071 175.800 -0.012 0.000 1.085 92 F CA -0.942 57.046 58.000 -0.020 0.000 0.945 92 F CB 2.044 41.057 39.000 0.021 0.000 1.298 92 F HN 0.278 nan 8.300 nan 0.000 0.455 93 T N -1.180 113.532 114.554 0.264 0.000 2.932 93 T HA 0.607 4.957 4.350 0.000 0.000 0.289 93 T C -0.968 173.884 174.700 0.253 0.000 1.039 93 T CA -0.864 61.367 62.100 0.219 0.000 1.024 93 T CB 1.708 70.677 68.868 0.169 0.000 1.090 93 T HN 0.591 nan 8.240 nan 0.000 0.496 94 L N 2.448 123.797 121.223 0.210 0.000 2.369 94 L HA 0.647 4.987 4.340 0.000 0.000 0.279 94 L C 1.017 177.990 176.870 0.171 0.000 1.108 94 L CA -0.052 54.860 54.840 0.120 0.000 0.852 94 L CB -0.688 41.246 42.059 -0.207 0.000 1.169 94 L HN 1.178 nan 8.230 nan 0.000 0.452 95 G N 2.751 111.683 108.800 0.220 0.000 2.406 95 G HA2 0.385 4.345 3.960 0.000 0.000 0.251 95 G HA3 0.385 4.345 3.960 0.000 0.000 0.251 95 G C 0.752 175.764 174.900 0.188 0.000 1.271 95 G CA 0.406 45.617 45.100 0.185 0.000 0.859 95 G HN 2.240 nan 8.290 nan 0.000 0.540 96 N N 0.438 119.228 118.700 0.150 0.000 2.740 96 N HA -0.237 4.503 4.740 0.000 0.000 0.248 96 N C 1.464 177.116 175.510 0.236 0.000 1.062 96 N CA 1.085 54.215 53.050 0.132 0.000 0.704 96 N CB -1.995 36.532 38.487 0.067 0.000 0.968 96 N HN 1.050 nan 8.380 nan 0.000 0.547 97 I N -1.308 119.403 120.570 0.235 0.000 2.361 97 I HA -0.198 3.973 4.170 0.000 0.000 0.251 97 I C 1.866 178.152 176.117 0.281 0.000 1.133 97 I CA 1.477 62.947 61.300 0.282 0.000 1.413 97 I CB 0.067 38.167 38.000 0.167 0.000 1.073 97 I HN 0.469 nan 8.210 nan 0.000 0.424 98 K N 0.600 121.096 120.400 0.160 0.000 2.432 98 K HA 0.002 4.322 4.320 0.000 0.000 0.196 98 K C 1.983 178.616 176.600 0.054 0.000 1.038 98 K CA 1.177 57.526 56.287 0.104 0.000 0.986 98 K CB -0.364 32.176 32.500 0.067 0.000 0.782 98 K HN 0.489 nan 8.250 nan 0.000 0.485 99 S N -0.607 115.087 115.700 -0.010 0.000 2.562 99 S HA -0.002 4.468 4.470 0.000 0.000 0.221 99 S C 0.381 174.821 174.600 -0.267 0.000 0.975 99 S CA -0.288 57.809 58.200 -0.171 0.000 0.918 99 S CB -0.353 62.674 63.200 -0.289 0.000 0.772 99 S HN 0.135 nan 8.310 nan 0.000 0.531 100 Y N 2.797 123.101 120.300 0.007 0.000 2.367 100 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 100 Y C -2.518 173.393 175.900 0.018 0.000 0.979 100 Y CA -2.697 55.407 58.100 0.006 0.000 1.161 100 Y CB 0.334 38.795 38.460 0.002 0.000 1.155 100 Y HN 0.099 nan 8.280 nan 0.000 0.503 101 P HA 0.088 nan 4.420 nan 0.000 0.262 101 P C 0.917 178.279 177.300 0.104 0.000 1.199 101 P CA 1.291 64.444 63.100 0.088 0.000 0.763 101 P CB 0.647 32.380 31.700 0.055 0.000 0.790 102 G N 1.810 110.667 108.800 0.094 0.000 2.336 102 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 102 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 102 G C 0.136 175.102 174.900 0.111 0.000 1.053 102 G CA 0.011 45.167 45.100 0.094 0.000 0.625 102 G HN 0.657 nan 8.290 nan 0.000 0.511 103 L N 3.614 124.918 121.223 0.134 0.000 2.565 103 L HA 0.589 4.930 4.340 0.000 0.000 0.275 103 L C 1.981 178.932 176.870 0.136 0.000 1.137 103 L CA 1.762 56.686 54.840 0.140 0.000 0.915 103 L CB -0.016 42.123 42.059 0.133 0.000 1.232 103 L HN 0.919 nan 8.230 nan 0.000 0.473 104 T N 0.375 115.003 114.554 0.123 0.000 3.033 104 T HA 0.235 4.585 4.350 0.000 0.000 0.248 104 T C 0.811 175.579 174.700 0.112 0.000 1.040 104 T CA 0.517 62.680 62.100 0.106 0.000 1.133 104 T CB 0.092 69.010 68.868 0.083 0.000 0.895 104 T HN 0.582 nan 8.240 nan 0.000 0.465 105 S N 0.085 115.860 115.700 0.125 0.000 2.570 105 S HA 0.718 5.188 4.470 0.000 0.000 0.286 105 S C -2.024 172.690 174.600 0.191 0.000 1.099 105 S CA -0.711 57.567 58.200 0.130 0.000 0.913 105 S CB 2.053 65.303 63.200 0.083 0.000 1.085 105 S HN 0.439 nan 8.310 nan 0.000 0.480 106 Y N 1.569 121.894 120.300 0.042 0.000 2.390 106 Y HA 0.628 5.178 4.550 0.000 0.000 0.324 106 Y C -2.014 173.903 175.900 0.028 0.000 1.151 106 Y CA -0.809 57.309 58.100 0.030 0.000 1.053 106 Y CB 1.034 39.498 38.460 0.007 0.000 1.277 106 Y HN 0.599 nan 8.280 nan 0.000 0.432 107 L N 6.169 127.323 121.223 -0.115 0.000 2.431 107 L HA 0.873 5.213 4.340 0.000 0.000 0.266 107 L C -1.828 174.975 176.870 -0.111 0.000 0.978 107 L CA -0.791 54.035 54.840 -0.024 0.000 0.822 107 L CB 2.166 44.219 42.059 -0.010 0.000 1.310 107 L HN 0.390 nan 8.230 nan 0.000 0.409 108 V N 4.479 124.360 119.914 -0.054 0.000 2.555 108 V HA 0.689 4.809 4.120 0.000 0.000 0.302 108 V C -0.529 175.476 176.094 -0.148 0.000 1.038 108 V CA -0.698 61.489 62.300 -0.187 0.000 0.887 108 V CB 1.923 33.615 31.823 -0.218 0.000 0.991 108 V HN 0.756 nan 8.190 nan 0.000 0.434 109 R N 2.731 123.097 120.500 -0.223 0.000 2.539 109 R HA 0.526 4.866 4.340 0.000 0.000 0.295 109 R C -1.586 174.582 176.300 -0.221 0.000 1.138 109 R CA -0.401 55.598 56.100 -0.168 0.000 0.936 109 R CB 1.783 32.071 30.300 -0.022 0.000 1.182 109 R HN 0.569 nan 8.270 nan 0.000 0.459 110 V N 6.014 125.738 119.914 -0.315 0.000 2.403 110 V HA -0.016 4.104 4.120 0.000 0.000 0.265 110 V C 1.403 177.365 176.094 -0.221 0.000 1.034 110 V CA 0.113 62.220 62.300 -0.322 0.000 1.036 110 V CB 0.898 32.404 31.823 -0.529 0.000 1.032 110 V HN 0.681 nan 8.190 nan 0.000 0.478 111 V N 3.914 123.722 119.914 -0.177 0.000 2.255 111 V HA -0.014 4.106 4.120 0.000 0.000 0.243 111 V C 0.975 176.961 176.094 -0.180 0.000 1.038 111 V CA 1.734 63.917 62.300 -0.194 0.000 1.008 111 V CB -0.116 31.526 31.823 -0.302 0.000 0.645 111 V HN 0.978 nan 8.190 nan 0.000 0.449 112 S N -1.946 113.661 115.700 -0.155 0.000 2.547 112 S HA 0.644 5.114 4.470 0.000 0.000 0.270 112 S C -0.756 173.796 174.600 -0.080 0.000 1.150 112 S CA -0.215 57.925 58.200 -0.100 0.000 0.850 112 S CB 2.466 65.611 63.200 -0.091 0.000 1.118 112 S HN 0.331 nan 8.310 nan 0.000 0.461 113 T N 0.788 115.257 114.554 -0.143 0.000 3.087 113 T HA 0.427 4.777 4.350 0.000 0.000 0.351 113 T C -0.952 173.472 174.700 -0.460 0.000 1.520 113 T CA -0.396 61.531 62.100 -0.287 0.000 1.111 113 T CB 1.066 69.741 68.868 -0.322 0.000 1.353 113 T HN 0.880 nan 8.240 nan 0.000 0.481 114 N N 2.705 121.124 118.700 -0.470 0.000 2.230 114 N HA 0.111 4.851 4.740 0.000 0.000 0.202 114 N C 0.790 176.309 175.510 0.015 0.000 1.119 114 N CA 0.124 53.027 53.050 -0.244 0.000 0.851 114 N CB -0.597 37.755 38.487 -0.225 0.000 0.990 114 N HN 0.815 nan 8.380 nan 0.000 0.497 115 Y N -0.899 119.498 120.300 0.161 0.000 2.769 115 Y HA -0.452 4.098 4.550 0.000 0.000 0.487 115 Y C 2.333 178.312 175.900 0.131 0.000 1.131 115 Y CA 2.136 60.400 58.100 0.274 0.000 2.888 115 Y CB -1.997 36.546 38.460 0.138 0.000 0.920 115 Y HN 0.433 nan 8.280 nan 0.000 0.553 116 N N -0.280 118.534 118.700 0.189 0.000 2.331 116 N HA 0.067 4.807 4.740 0.000 0.000 0.180 116 N C 1.623 177.146 175.510 0.021 0.000 1.019 116 N CA 2.191 55.272 53.050 0.052 0.000 0.881 116 N CB -0.303 38.215 38.487 0.052 0.000 0.972 116 N HN 0.561 nan 8.380 nan 0.000 0.435 117 Q N -1.126 118.723 119.800 0.080 0.000 2.631 117 Q HA 0.239 4.579 4.340 0.000 0.000 0.220 117 Q C -0.003 176.206 176.000 0.349 0.000 0.819 117 Q CA 1.029 56.920 55.803 0.148 0.000 0.914 117 Q CB 0.136 28.972 28.738 0.165 0.000 1.248 117 Q HN 1.064 nan 8.270 nan 0.000 0.629 118 H N -2.224 117.065 119.070 0.365 0.000 2.949 118 H HA 0.902 5.458 4.556 0.000 0.000 0.356 118 H C -0.900 174.514 175.328 0.142 0.000 1.212 118 H CA -0.570 55.680 56.048 0.337 0.000 1.136 118 H CB 1.820 31.680 29.762 0.164 0.000 1.869 118 H HN 0.403 nan 8.280 nan 0.000 0.556 119 A N 1.474 124.352 122.820 0.098 0.000 2.577 119 A HA 0.545 4.865 4.320 0.000 0.000 0.297 119 A C -1.432 176.107 177.584 -0.075 0.000 1.060 119 A CA -0.830 51.135 52.037 -0.119 0.000 0.697 119 A CB 1.439 20.105 19.000 -0.555 0.000 1.281 119 A HN 0.659 nan 8.150 nan 0.000 0.402 120 M N 2.359 121.915 119.600 -0.073 0.000 2.181 120 M HA 0.496 4.976 4.480 0.000 0.000 0.323 120 M C -1.322 174.900 176.300 -0.130 0.000 1.004 120 M CA -0.651 54.589 55.300 -0.101 0.000 0.941 120 M CB 1.855 34.410 32.600 -0.074 0.000 1.579 120 M HN 0.461 nan 8.290 nan 0.000 0.427 121 V N 4.088 123.897 119.914 -0.176 0.000 2.487 121 V HA 0.443 4.563 4.120 0.000 0.000 0.298 121 V C -0.968 174.962 176.094 -0.274 0.000 1.028 121 V CA -0.751 61.385 62.300 -0.274 0.000 0.860 121 V CB 1.851 33.477 31.823 -0.329 0.000 0.991 121 V HN 0.698 nan 8.190 nan 0.000 0.427 122 F N 5.496 125.203 119.950 -0.406 0.000 2.408 122 F HA 0.754 5.281 4.527 0.000 0.000 0.344 122 F C -0.946 174.550 175.800 -0.506 0.000 1.112 122 F CA -0.525 57.336 58.000 -0.232 0.000 1.096 122 F CB 0.790 39.765 39.000 -0.042 0.000 1.129 122 F HN 0.366 nan 8.300 nan 0.000 0.486 123 F N 5.552 125.094 119.950 -0.679 0.000 2.507 123 F HA 0.470 4.997 4.527 0.000 0.000 0.325 123 F C -0.332 174.940 175.800 -0.880 0.000 1.116 123 F CA -0.878 56.749 58.000 -0.621 0.000 0.930 123 F CB 1.833 40.623 39.000 -0.351 0.000 1.146 123 F HN 0.331 nan 8.300 nan 0.000 0.447 124 K N 4.086 124.179 120.400 -0.512 0.000 2.378 124 K HA 0.612 4.932 4.320 0.000 0.000 0.252 124 K C -1.422 174.974 176.600 -0.340 0.000 0.931 124 K CA -0.769 55.334 56.287 -0.306 0.000 0.794 124 K CB 1.988 34.448 32.500 -0.067 0.000 1.181 124 K HN 0.833 nan 8.250 nan 0.000 0.425 125 K N 0.526 120.826 120.400 -0.166 0.000 2.508 125 K HA 0.482 4.802 4.320 0.000 0.000 0.260 125 K C -1.470 175.190 176.600 0.100 0.000 0.949 125 K CA -1.023 55.219 56.287 -0.075 0.000 0.834 125 K CB 2.114 34.576 32.500 -0.064 0.000 1.365 125 K HN 0.163 nan 8.250 nan 0.000 0.437 126 V N 2.110 122.096 119.914 0.119 0.000 2.349 126 V HA 0.389 4.509 4.120 0.000 0.000 0.284 126 V C -0.963 175.228 176.094 0.161 0.000 1.014 126 V CA -0.544 61.833 62.300 0.127 0.000 0.826 126 V CB 0.895 32.763 31.823 0.075 0.000 1.009 126 V HN 0.904 nan 8.190 nan 0.000 0.431 127 S N 3.839 119.677 115.700 0.230 0.000 2.532 127 S HA 0.608 5.078 4.470 0.000 0.000 0.299 127 S C -0.256 174.469 174.600 0.207 0.000 1.105 127 S CA -0.685 57.638 58.200 0.205 0.000 1.018 127 S CB 1.974 65.287 63.200 0.189 0.000 1.021 127 S HN 0.614 nan 8.310 nan 0.000 0.483 128 Q N 1.675 121.555 119.800 0.134 0.000 2.475 128 Q HA -0.259 4.081 4.340 0.000 0.000 0.280 128 Q C 0.035 176.079 176.000 0.073 0.000 1.234 128 Q CA 1.101 56.966 55.803 0.103 0.000 0.873 128 Q CB -2.894 25.916 28.738 0.120 0.000 1.256 128 Q HN 1.149 nan 8.270 nan 0.000 0.475 129 N N -1.528 117.209 118.700 0.061 0.000 2.778 129 N HA -0.256 4.484 4.740 0.000 0.000 0.249 129 N C -0.400 175.104 175.510 -0.009 0.000 1.069 129 N CA 1.468 54.535 53.050 0.028 0.000 0.831 129 N CB -0.511 37.988 38.487 0.019 0.000 1.142 129 N HN 0.442 nan 8.380 nan 0.000 0.573 130 R N 0.528 121.014 120.500 -0.022 0.000 2.393 130 R HA 0.366 4.707 4.340 0.000 0.000 0.310 130 R C -0.601 175.535 176.300 -0.274 0.000 0.968 130 R CA -0.501 55.484 56.100 -0.190 0.000 0.867 130 R CB 1.612 31.734 30.300 -0.296 0.000 1.124 130 R HN -0.005 nan 8.270 nan 0.000 0.450 131 E N 3.820 123.860 120.200 -0.267 0.000 2.105 131 E HA 0.148 4.498 4.350 0.000 0.000 0.285 131 E C -1.231 175.238 176.600 -0.217 0.000 1.055 131 E CA -0.282 56.031 56.400 -0.145 0.000 0.843 131 E CB 0.238 29.904 29.700 -0.055 0.000 1.067 131 E HN 0.382 nan 8.360 nan 0.000 0.398 132 Y N 3.023 123.363 120.300 0.067 0.000 2.496 132 Y HA 0.683 5.233 4.550 0.000 0.000 0.331 132 Y C 0.180 176.150 175.900 0.117 0.000 1.140 132 Y CA -1.107 57.025 58.100 0.052 0.000 1.166 132 Y CB 1.447 39.892 38.460 -0.025 0.000 1.249 132 Y HN 0.680 nan 8.280 nan 0.000 0.479 133 F N -0.419 119.561 119.950 0.050 0.000 2.654 133 F HA 0.782 5.309 4.527 0.000 0.000 0.308 133 F C -1.770 173.976 175.800 -0.091 0.000 1.108 133 F CA -1.565 56.355 58.000 -0.135 0.000 0.957 133 F CB 1.738 40.654 39.000 -0.140 0.000 1.309 133 F HN 0.429 nan 8.300 nan 0.000 0.446 134 K N 1.362 121.676 120.400 -0.142 0.000 2.527 134 K HA 0.847 5.167 4.320 0.000 0.000 0.260 134 K C -2.280 174.404 176.600 0.140 0.000 0.937 134 K CA -0.921 55.332 56.287 -0.058 0.000 0.826 134 K CB 2.522 35.008 32.500 -0.022 0.000 1.359 134 K HN 0.620 nan 8.250 nan 0.000 0.434 135 I N 1.140 121.866 120.570 0.261 0.000 2.389 135 I HA 0.341 4.511 4.170 0.000 0.000 0.288 135 I C -0.191 176.170 176.117 0.408 0.000 0.999 135 I CA -0.666 60.884 61.300 0.415 0.000 1.129 135 I CB 1.162 39.486 38.000 0.539 0.000 1.288 135 I HN 0.811 nan 8.210 nan 0.000 0.444 136 T N 6.042 120.734 114.554 0.231 0.000 2.795 136 T HA 0.557 4.907 4.350 0.000 0.000 0.282 136 T C -0.548 173.939 174.700 -0.354 0.000 0.980 136 T CA -0.362 61.690 62.100 -0.080 0.000 1.012 136 T CB 0.728 69.489 68.868 -0.179 0.000 0.936 136 T HN 0.615 nan 8.240 nan 0.000 0.457 137 L N 6.305 127.146 121.223 -0.637 0.000 2.259 137 L HA 0.447 4.787 4.340 0.000 0.000 0.288 137 L C -1.109 175.586 176.870 -0.291 0.000 1.051 137 L CA -0.764 53.698 54.840 -0.630 0.000 0.824 137 L CB 0.082 41.445 42.059 -1.160 0.000 1.206 137 L HN 0.665 nan 8.230 nan 0.000 0.429 138 Y N 2.771 123.003 120.300 -0.114 0.000 2.320 138 Y HA 0.633 5.183 4.550 0.000 0.000 0.324 138 Y C 0.837 176.870 175.900 0.221 0.000 1.190 138 Y CA -1.048 57.053 58.100 0.002 0.000 1.215 138 Y CB 1.905 40.169 38.460 -0.326 0.000 1.221 138 Y HN 0.520 nan 8.280 nan 0.000 0.486 139 G N 1.662 110.830 108.800 0.613 0.000 2.682 139 G HA2 0.433 4.394 3.960 0.000 0.000 0.300 139 G HA3 0.433 4.394 3.960 0.000 0.000 0.300 139 G C 0.022 175.226 174.900 0.508 0.000 1.391 139 G CA -0.817 44.610 45.100 0.546 0.000 0.990 139 G HN 0.542 nan 8.290 nan 0.000 0.501 140 R N -0.146 120.506 120.500 0.253 0.000 2.148 140 R HA 0.069 4.409 4.340 0.000 0.000 0.227 140 R C 1.906 178.317 176.300 0.185 0.000 1.103 140 R CA 1.669 57.715 56.100 -0.091 0.000 0.983 140 R CB -0.076 30.045 30.300 -0.297 0.000 0.874 140 R HN 0.699 nan 8.270 nan 0.000 0.451 141 T N -3.344 111.334 114.554 0.208 0.000 2.922 141 T HA 0.293 4.643 4.350 0.000 0.000 0.281 141 T C 0.649 175.362 174.700 0.023 0.000 1.005 141 T CA -0.835 61.335 62.100 0.118 0.000 0.982 141 T CB 1.449 70.333 68.868 0.027 0.000 1.158 141 T HN -0.065 nan 8.240 nan 0.000 0.566 142 K N 0.334 120.569 120.400 -0.275 0.000 2.459 142 K HA 0.299 4.620 4.320 0.000 0.000 0.193 142 K C 0.921 177.474 176.600 -0.078 0.000 1.030 142 K CA 0.718 56.826 56.287 -0.298 0.000 1.026 142 K CB -0.043 32.205 32.500 -0.420 0.000 0.809 142 K HN 0.822 nan 8.250 nan 0.000 0.504 143 E N 0.902 121.088 120.200 -0.024 0.000 2.343 143 E HA 0.660 5.010 4.350 0.000 0.000 0.270 143 E C -1.057 175.574 176.600 0.052 0.000 0.895 143 E CA -0.741 55.667 56.400 0.013 0.000 0.767 143 E CB 1.582 31.275 29.700 -0.011 0.000 1.248 143 E HN 0.055 nan 8.360 nan 0.000 0.440 144 L N -0.083 121.174 121.223 0.055 0.000 2.341 144 L HA 0.886 5.226 4.340 0.000 0.000 0.254 144 L C 1.081 177.973 176.870 0.036 0.000 1.040 144 L CA -0.866 54.015 54.840 0.068 0.000 0.837 144 L CB 2.315 44.429 42.059 0.092 0.000 1.425 144 L HN 0.972 nan 8.230 nan 0.000 0.414 145 T N -0.069 114.506 114.554 0.034 0.000 2.900 145 T HA 0.515 4.865 4.350 0.000 0.000 0.307 145 T C 0.464 175.167 174.700 0.005 0.000 1.065 145 T CA 0.500 62.610 62.100 0.016 0.000 1.105 145 T CB 0.217 69.096 68.868 0.020 0.000 0.979 145 T HN 0.771 nan 8.240 nan 0.000 0.544 149 K N 1.196 121.682 120.400 0.143 0.000 2.097 149 K HA 0.056 4.376 4.320 0.000 0.000 0.205 149 K C 2.283 179.093 176.600 0.350 0.000 1.050 149 K CA 1.812 58.292 56.287 0.322 0.000 0.938 149 K CB -0.004 32.571 32.500 0.125 0.000 0.718 149 K HN 0.819 nan 8.250 nan 0.000 0.442 150 E N 1.948 122.254 120.200 0.176 0.000 2.072 150 E HA -0.196 4.154 4.350 0.000 0.000 0.191 150 E C 1.580 178.273 176.600 0.155 0.000 0.985 150 E CA 1.389 57.876 56.400 0.145 0.000 0.801 150 E CB -0.913 28.831 29.700 0.073 0.000 0.750 150 E HN 0.419 nan 8.360 nan 0.000 0.452 151 N N -1.282 117.501 118.700 0.138 0.000 2.166 151 N HA -0.114 4.626 4.740 0.000 0.000 0.186 151 N C 1.855 177.491 175.510 0.209 0.000 1.019 151 N CA 1.429 54.554 53.050 0.126 0.000 0.856 151 N CB -0.246 38.276 38.487 0.059 0.000 0.993 151 N HN 0.492 nan 8.380 nan 0.000 0.426 152 F N 1.482 121.503 119.950 0.119 0.000 2.171 152 F HA -0.083 4.444 4.527 0.000 0.000 0.300 152 F C 2.111 178.030 175.800 0.198 0.000 1.090 152 F CA 0.973 59.071 58.000 0.163 0.000 1.293 152 F CB -0.070 39.017 39.000 0.144 0.000 1.013 152 F HN -0.017 nan 8.300 nan 0.000 0.486 153 I N 1.132 121.746 120.570 0.073 0.000 2.142 153 I HA -0.313 3.858 4.170 0.000 0.000 0.240 153 I C 2.603 178.687 176.117 -0.055 0.000 1.078 153 I CA 1.827 63.102 61.300 -0.042 0.000 1.343 153 I CB -0.522 37.564 38.000 0.144 0.000 1.046 153 I HN 0.155 nan 8.210 nan 0.000 0.405 154 R N 0.433 120.954 120.500 0.035 0.000 2.189 154 R HA -0.163 4.177 4.340 0.000 0.000 0.223 154 R C 2.243 178.571 176.300 0.046 0.000 1.092 154 R CA 1.237 57.356 56.100 0.032 0.000 0.989 154 R CB -0.819 29.514 30.300 0.054 0.000 0.876 154 R HN 0.259 nan 8.270 nan 0.000 0.457 155 F N 1.994 121.896 119.950 -0.079 0.000 2.128 155 F HA 0.033 4.561 4.527 0.000 0.000 0.295 155 F C 1.973 177.705 175.800 -0.113 0.000 1.100 155 F CA 1.342 59.294 58.000 -0.080 0.000 1.260 155 F CB -0.219 38.755 39.000 -0.042 0.000 1.009 155 F HN -0.052 nan 8.300 nan 0.000 0.476 156 S N 0.682 116.207 115.700 -0.293 0.000 2.368 156 S HA -0.174 4.296 4.470 0.000 0.000 0.225 156 S C 1.959 176.416 174.600 -0.240 0.000 1.030 156 S CA 1.212 59.200 58.200 -0.354 0.000 0.999 156 S CB -0.319 62.606 63.200 -0.459 0.000 0.844 156 S HN 0.321 nan 8.310 nan 0.000 0.459 157 K N 1.621 121.916 120.400 -0.176 0.000 2.148 157 K HA -0.009 4.311 4.320 0.000 0.000 0.204 157 K C 2.488 179.011 176.600 -0.129 0.000 1.050 157 K CA 1.339 57.559 56.287 -0.111 0.000 0.942 157 K CB -0.576 31.886 32.500 -0.063 0.000 0.724 157 K HN 0.555 nan 8.250 nan 0.000 0.446 158 S N 0.962 116.558 115.700 -0.174 0.000 2.447 158 S HA -0.029 4.441 4.470 0.000 0.000 0.233 158 S C 1.959 176.407 174.600 -0.253 0.000 1.006 158 S CA 0.580 58.671 58.200 -0.182 0.000 0.957 158 S CB -0.350 62.759 63.200 -0.152 0.000 0.773 158 S HN 0.201 nan 8.310 nan 0.000 0.507 159 L N 0.557 121.575 121.223 -0.341 0.000 2.509 159 L HA 0.330 4.670 4.340 0.000 0.000 0.222 159 L C 1.930 178.699 176.870 -0.168 0.000 1.123 159 L CA 0.537 55.182 54.840 -0.326 0.000 0.856 159 L CB -0.324 41.505 42.059 -0.383 0.000 0.985 159 L HN 0.645 nan 8.230 nan 0.000 0.456 160 G N -0.794 107.945 108.800 -0.101 0.000 2.205 160 G HA2 -0.160 3.800 3.960 0.000 0.000 0.180 160 G HA3 -0.160 3.800 3.960 0.000 0.000 0.180 160 G C -0.021 174.870 174.900 -0.015 0.000 1.004 160 G CA -0.705 44.367 45.100 -0.047 0.000 0.670 160 G HN -0.009 nan 8.290 nan 0.000 0.496 161 L N 2.581 123.799 121.223 -0.008 0.000 2.331 161 L HA 0.425 4.766 4.340 0.000 0.000 0.278 161 L C -1.185 175.671 176.870 -0.024 0.000 1.106 161 L CA -1.655 53.162 54.840 -0.038 0.000 0.824 161 L CB 0.098 42.134 42.059 -0.037 0.000 1.142 161 L HN 0.065 nan 8.230 nan 0.000 0.443 162 P HA 0.135 nan 4.420 nan 0.000 0.279 162 P C 0.634 177.977 177.300 0.071 0.000 1.282 162 P CA -0.285 62.843 63.100 0.046 0.000 0.788 162 P CB 0.982 32.729 31.700 0.079 0.000 1.139 163 E N -0.390 119.848 120.200 0.063 0.000 2.150 163 E HA -0.133 4.217 4.350 0.000 0.000 0.193 163 E C 1.656 178.300 176.600 0.074 0.000 0.985 163 E CA 1.445 57.886 56.400 0.067 0.000 0.814 163 E CB -1.180 28.559 29.700 0.064 0.000 0.752 163 E HN 0.666 nan 8.360 nan 0.000 0.466 164 N N 0.279 119.019 118.700 0.066 0.000 2.512 164 N HA -0.160 4.580 4.740 0.000 0.000 0.183 164 N C 1.096 176.563 175.510 -0.072 0.000 1.073 164 N CA 0.986 54.041 53.050 0.008 0.000 0.911 164 N CB -0.433 38.044 38.487 -0.017 0.000 0.964 164 N HN 0.436 nan 8.380 nan 0.000 0.447 165 H N -0.224 118.839 119.070 -0.012 0.000 2.539 165 H HA 0.332 4.888 4.556 0.000 0.000 0.269 165 H C 0.001 175.301 175.328 -0.047 0.000 0.980 165 H CA -0.080 55.946 56.048 -0.037 0.000 1.152 165 H CB 1.025 30.751 29.762 -0.060 0.000 1.407 165 H HN 0.188 nan 8.280 nan 0.000 0.564 166 I N 1.853 122.454 120.570 0.050 0.000 2.339 166 I HA 0.204 4.374 4.170 0.000 0.000 0.290 166 I C -0.439 175.681 176.117 0.005 0.000 0.994 166 I CA -0.522 60.774 61.300 -0.006 0.000 1.191 166 I CB 1.989 39.968 38.000 -0.034 0.000 1.343 166 I HN -0.269 nan 8.210 nan 0.000 0.458 167 V N 6.395 126.271 119.914 -0.063 0.000 2.823 167 V HA 0.446 4.566 4.120 0.000 0.000 0.312 167 V C -0.919 175.048 176.094 -0.212 0.000 1.072 167 V CA -0.678 61.609 62.300 -0.021 0.000 0.937 167 V CB 2.291 34.129 31.823 0.026 0.000 1.013 167 V HN 0.380 nan 8.190 nan 0.000 0.430 168 F N 3.424 123.440 119.950 0.110 0.000 2.359 168 F HA 0.504 5.031 4.527 0.000 0.000 0.369 168 F C -2.177 173.656 175.800 0.054 0.000 1.084 168 F CA -2.214 55.833 58.000 0.077 0.000 1.096 168 F CB 1.240 40.285 39.000 0.075 0.000 1.335 168 F HN 0.285 nan 8.300 nan 0.000 0.457 169 P HA -0.009 nan 4.420 nan 0.000 0.264 169 P C -0.456 176.916 177.300 0.119 0.000 1.183 169 P CA -0.170 63.004 63.100 0.123 0.000 0.763 169 P CB 0.485 32.237 31.700 0.087 0.000 0.807 170 V N 2.158 122.136 119.914 0.106 0.000 2.521 170 V HA 0.290 4.410 4.120 0.000 0.000 0.286 170 V C -2.305 173.826 176.094 0.062 0.000 1.034 170 V CA -2.165 60.183 62.300 0.080 0.000 1.045 170 V CB -0.102 31.765 31.823 0.072 0.000 0.974 170 V HN 0.391 nan 8.190 nan 0.000 0.480 171 P HA 0.382 nan 4.420 nan 0.000 0.266 171 P C -0.176 177.119 177.300 -0.008 0.000 1.195 171 P CA 0.175 63.269 63.100 -0.010 0.000 0.768 171 P CB 0.458 32.127 31.700 -0.052 0.000 0.838 172 I N -2.946 117.612 120.570 -0.019 0.000 3.174 172 I HA 0.651 4.821 4.170 0.000 0.000 0.313 172 I C 0.384 176.458 176.117 -0.071 0.000 1.155 172 I CA -0.901 60.379 61.300 -0.034 0.000 0.977 172 I CB 1.806 39.802 38.000 -0.007 0.000 1.248 172 I HN 0.241 nan 8.210 nan 0.000 0.453 173 D N 1.342 121.680 120.400 -0.103 0.000 2.392 173 D HA 0.212 4.853 4.640 0.000 0.000 0.206 173 D C 0.545 176.769 176.300 -0.127 0.000 1.046 173 D CA 0.157 54.096 54.000 -0.100 0.000 0.865 173 D CB 0.148 40.892 40.800 -0.092 0.000 0.969 173 D HN 0.688 nan 8.370 nan 0.000 0.509 174 Q N -1.321 118.338 119.800 -0.234 0.000 2.259 174 Q HA 0.554 4.894 4.340 0.000 0.000 0.249 174 Q C 1.023 176.908 176.000 -0.191 0.000 0.914 174 Q CA 0.037 55.645 55.803 -0.326 0.000 0.904 174 Q CB 1.747 30.008 28.738 -0.794 0.000 1.213 174 Q HN 0.423 nan 8.270 nan 0.000 0.428 175 c N -0.050 118.492 118.600 -0.098 0.000 5.885 175 c HA -0.339 4.231 4.570 0.000 0.000 0.328 175 c C 1.976 176.085 174.090 0.032 0.000 2.433 175 c CA 1.076 57.399 56.329 -0.011 0.000 2.197 175 c CB -2.384 40.130 42.510 0.007 0.000 3.236 175 c HN 1.060 nan 8.230 nan 0.000 0.260 176 I N 0.602 121.209 120.570 0.062 0.000 2.567 176 I HA 0.001 4.171 4.170 0.000 0.000 0.257 176 I C 0.675 176.891 176.117 0.165 0.000 1.184 176 I CA 1.847 63.229 61.300 0.137 0.000 1.451 176 I CB -0.480 37.671 38.000 0.252 0.000 1.089 176 I HN 0.500 nan 8.210 nan 0.000 0.441 177 D N 0.000 120.473 120.400 0.121 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.064 54.000 0.106 0.000 0.868 177 D CB 0.000 40.843 40.800 0.072 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683