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 3afk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.034 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 Q N 0.954 120.778 119.800 0.040 0.000 2.337 1 Q HA 0.585 5.144 4.340 0.365 0.000 0.270 1 Q C -0.118 175.908 176.000 0.044 0.000 1.002 1 Q CA 1.054 56.889 55.803 0.053 0.000 0.888 1 Q CB 1.056 29.832 28.738 0.063 0.000 1.222 1 Q HN 0.718 nan 8.270 nan 0.000 0.400 2 G N -0.054 108.774 108.800 0.046 0.000 2.704 2 G HA2 0.611 4.791 3.960 0.365 0.000 0.293 2 G HA3 0.611 4.791 3.960 0.365 0.000 0.293 2 G C -1.631 173.257 174.900 -0.020 0.000 1.421 2 G CA -0.592 44.516 45.100 0.013 0.000 0.870 2 G HN 0.416 nan 8.290 nan 0.000 0.492 3 V N 1.579 121.447 119.914 -0.077 0.000 2.495 3 V HA 0.541 4.881 4.120 0.365 0.000 0.298 3 V C -0.652 175.327 176.094 -0.191 0.000 1.031 3 V CA -1.023 61.160 62.300 -0.194 0.000 0.871 3 V CB 1.715 33.417 31.823 -0.201 0.000 0.988 3 V HN 0.688 nan 8.190 nan 0.000 0.432 4 N N 4.308 122.873 118.700 -0.226 0.000 2.258 4 N HA 0.646 5.605 4.740 0.365 0.000 0.299 4 N C -1.300 173.981 175.510 -0.382 0.000 1.047 4 N CA -0.431 52.448 53.050 -0.285 0.000 0.814 4 N CB 2.949 41.344 38.487 -0.153 0.000 1.413 4 N HN 0.495 nan 8.380 nan 0.000 0.478 5 I N 2.177 122.424 120.570 -0.538 0.000 2.474 5 I HA 0.416 4.805 4.170 0.365 0.000 0.294 5 I C -1.154 174.601 176.117 -0.604 0.000 1.005 5 I CA -0.706 60.352 61.300 -0.403 0.000 1.113 5 I CB 1.070 38.914 38.000 -0.259 0.000 1.289 5 I HN 0.355 nan 8.210 nan 0.000 0.436 6 Y N 3.136 123.403 120.300 -0.054 0.000 2.477 6 Y HA 0.400 5.168 4.550 0.363 0.000 0.347 6 Y C -0.571 175.336 175.900 0.013 0.000 0.981 6 Y CA -1.004 57.087 58.100 -0.014 0.000 1.033 6 Y CB 1.633 40.092 38.460 -0.002 0.000 1.245 6 Y HN 0.433 nan 8.280 nan 0.000 0.455 7 N N 2.965 121.767 118.700 0.170 0.000 2.564 7 N HA 0.484 5.443 4.740 0.365 0.000 0.248 7 N C -1.446 174.166 175.510 0.171 0.000 0.986 7 N CA -0.305 52.826 53.050 0.134 0.000 0.921 7 N CB 0.876 39.408 38.487 0.074 0.000 1.136 7 N HN 0.469 nan 8.380 nan 0.000 0.509 8 I N 1.306 122.005 120.570 0.214 0.000 2.297 8 I HA 0.242 4.631 4.170 0.365 0.000 0.291 8 I C 0.181 176.485 176.117 0.311 0.000 1.033 8 I CA -0.460 60.994 61.300 0.256 0.000 1.253 8 I CB 0.807 38.998 38.000 0.318 0.000 1.396 8 I HN 0.329 nan 8.210 nan 0.000 0.476 9 S N 4.461 120.293 115.700 0.219 0.000 2.585 9 S HA 0.411 5.100 4.470 0.365 0.000 0.273 9 S C 0.570 175.248 174.600 0.130 0.000 1.339 9 S CA -0.788 57.527 58.200 0.190 0.000 1.028 9 S CB 1.217 64.479 63.200 0.103 0.000 0.906 9 S HN 0.740 nan 8.310 nan 0.000 0.528 10 A N 1.396 124.218 122.820 0.005 0.000 2.567 10 A HA 0.458 4.997 4.320 0.365 0.000 0.240 10 A C 1.484 178.920 177.584 -0.246 0.000 1.053 10 A CA 0.336 52.101 52.037 -0.454 0.000 0.755 10 A CB -1.129 17.651 19.000 -0.367 0.000 0.978 10 A HN 1.855 nan 8.150 nan 0.000 0.507 11 G N 1.596 110.229 108.800 -0.279 0.000 2.157 11 G HA2 -0.101 4.078 3.960 0.365 0.000 0.248 11 G HA3 -0.101 4.078 3.960 0.365 0.000 0.248 11 G C 0.442 175.327 174.900 -0.024 0.000 0.979 11 G CA 1.152 46.186 45.100 -0.109 0.000 0.650 11 G HN 2.314 nan 8.290 nan 0.000 0.529 12 T N -2.063 112.496 114.554 0.008 0.000 2.910 12 T HA 0.869 5.438 4.350 0.365 0.000 0.287 12 T C -0.004 174.760 174.700 0.107 0.000 1.050 12 T CA 0.465 62.598 62.100 0.056 0.000 1.011 12 T CB 2.326 71.233 68.868 0.065 0.000 1.195 12 T HN 1.565 nan 8.240 nan 0.000 0.540 13 S N -0.575 115.184 115.700 0.098 0.000 2.632 13 S HA 0.848 5.537 4.470 0.365 0.000 0.289 13 S C -1.160 173.493 174.600 0.088 0.000 1.115 13 S CA -0.827 57.448 58.200 0.124 0.000 0.889 13 S CB 1.664 64.924 63.200 0.101 0.000 1.116 13 S HN 1.315 nan 8.310 nan 0.000 0.486 14 V N 0.666 120.623 119.914 0.071 0.000 2.888 14 V HA 0.474 4.813 4.120 0.365 0.000 0.309 14 V C -1.821 174.253 176.094 -0.035 0.000 1.114 14 V CA -0.720 61.596 62.300 0.027 0.000 0.940 14 V CB 2.114 33.957 31.823 0.033 0.000 1.021 14 V HN 1.059 nan 8.190 nan 0.000 0.426 15 D N 4.954 125.349 120.400 -0.009 0.000 2.256 15 D HA 0.394 5.253 4.640 0.365 0.000 0.250 15 D C -0.177 176.097 176.300 -0.042 0.000 1.093 15 D CA 0.081 54.071 54.000 -0.016 0.000 0.882 15 D CB 1.873 42.684 40.800 0.018 0.000 1.185 15 D HN 0.437 nan 8.370 nan 0.000 0.437 16 L N 1.681 122.857 121.223 -0.078 0.000 2.349 16 L HA 0.215 4.774 4.340 0.365 0.000 0.275 16 L C 1.551 178.488 176.870 0.111 0.000 1.115 16 L CA -0.492 54.317 54.840 -0.052 0.000 0.820 16 L CB 1.188 43.197 42.059 -0.083 0.000 1.135 16 L HN 0.463 nan 8.230 nan 0.000 0.445 17 A N 3.285 126.251 122.820 0.244 0.000 1.968 17 A HA 0.231 4.770 4.320 0.365 0.000 0.217 17 A C 1.029 178.672 177.584 0.099 0.000 1.169 17 A CA 1.228 53.352 52.037 0.146 0.000 0.638 17 A CB -0.073 19.000 19.000 0.122 0.000 0.812 17 A HN 0.718 nan 8.150 nan 0.000 0.446 18 A N 0.706 123.595 122.820 0.115 0.000 2.335 18 A HA 0.636 5.176 4.320 0.365 0.000 0.304 18 A C -2.826 174.798 177.584 0.066 0.000 1.118 18 A CA -1.821 50.261 52.037 0.075 0.000 0.757 18 A CB 0.829 19.867 19.000 0.064 0.000 1.188 18 A HN 0.180 nan 8.150 nan 0.000 0.460 19 P HA 0.180 nan 4.420 nan 0.000 0.269 19 P C -0.401 176.930 177.300 0.051 0.000 1.215 19 P CA 0.055 63.183 63.100 0.047 0.000 0.780 19 P CB 1.024 32.752 31.700 0.048 0.000 0.898 20 V N 2.738 122.683 119.914 0.053 0.000 2.364 20 V HA 0.303 4.643 4.120 0.365 0.000 0.272 20 V C 0.971 177.117 176.094 0.087 0.000 1.036 20 V CA 0.381 62.720 62.300 0.065 0.000 0.880 20 V CB 0.804 32.662 31.823 0.058 0.000 0.991 20 V HN 0.753 nan 8.190 nan 0.000 0.460 21 T N 2.947 117.550 114.554 0.081 0.000 2.676 21 T HA 0.344 4.913 4.350 0.365 0.000 0.269 21 T C 0.111 174.855 174.700 0.074 0.000 0.952 21 T CA -0.341 61.806 62.100 0.077 0.000 1.040 21 T CB 1.675 70.580 68.868 0.061 0.000 1.352 21 T HN 0.593 nan 8.240 nan 0.000 0.554 22 T N 1.448 116.036 114.554 0.057 0.000 2.871 22 T HA 0.404 4.974 4.350 0.365 0.000 0.296 22 T C 1.294 176.040 174.700 0.077 0.000 0.998 22 T CA 1.268 63.402 62.100 0.057 0.000 1.162 22 T CB -0.117 68.777 68.868 0.043 0.000 0.947 22 T HN 1.194 nan 8.240 nan 0.000 0.536 23 G N 3.263 112.128 108.800 0.108 0.000 2.195 23 G HA2 -0.192 3.987 3.960 0.365 0.000 0.246 23 G HA3 -0.192 3.987 3.960 0.365 0.000 0.246 23 G C -0.105 174.868 174.900 0.121 0.000 0.984 23 G CA -0.213 44.964 45.100 0.127 0.000 0.633 23 G HN 0.661 nan 8.290 nan 0.000 0.525 24 D N 0.089 120.549 120.400 0.099 0.000 2.388 24 D HA 0.730 5.589 4.640 0.365 0.000 0.254 24 D C 0.707 177.037 176.300 0.051 0.000 1.111 24 D CA 0.072 54.124 54.000 0.087 0.000 0.993 24 D CB 1.333 42.181 40.800 0.081 0.000 1.118 24 D HN 0.336 nan 8.370 nan 0.000 0.502 25 I N 0.211 120.799 120.570 0.029 0.000 2.686 25 I HA 0.364 4.753 4.170 0.365 0.000 0.295 25 I C -0.884 175.224 176.117 -0.015 0.000 1.114 25 I CA -1.086 60.155 61.300 -0.098 0.000 1.038 25 I CB 2.546 40.390 38.000 -0.261 0.000 1.238 25 I HN -0.057 nan 8.210 nan 0.000 0.420 26 V N 4.398 124.234 119.914 -0.130 0.000 2.638 26 V HA 0.647 4.986 4.120 0.365 0.000 0.306 26 V C -0.843 175.086 176.094 -0.274 0.000 1.052 26 V CA 0.154 62.339 62.300 -0.191 0.000 0.885 26 V CB 2.315 33.973 31.823 -0.275 0.000 0.999 26 V HN 0.830 nan 8.190 nan 0.000 0.424 27 T N 7.446 121.822 114.554 -0.295 0.000 2.841 27 T HA 0.602 5.171 4.350 0.365 0.000 0.285 27 T C -0.977 173.406 174.700 -0.529 0.000 0.991 27 T CA 0.001 61.873 62.100 -0.379 0.000 0.966 27 T CB 0.928 69.570 68.868 -0.376 0.000 0.962 27 T HN 0.421 nan 8.240 nan 0.000 0.438 28 F N 2.798 122.522 119.950 -0.377 0.000 2.410 28 F HA 0.594 5.336 4.527 0.359 0.000 0.349 28 F C -0.201 175.278 175.800 -0.535 0.000 1.117 28 F CA -1.007 56.807 58.000 -0.309 0.000 1.104 28 F CB 0.719 39.562 39.000 -0.262 0.000 1.122 28 F HN 0.451 nan 8.300 nan 0.000 0.483 29 F N 1.635 121.539 119.950 -0.077 0.000 2.427 29 F HA 0.450 5.197 4.527 0.367 0.000 0.346 29 F C 0.268 175.918 175.800 -0.251 0.000 1.120 29 F CA -0.681 57.230 58.000 -0.148 0.000 1.033 29 F CB 1.885 40.832 39.000 -0.088 0.000 1.126 29 F HN 0.304 nan 8.300 nan 0.000 0.462 30 S N 0.927 116.506 115.700 -0.201 0.000 2.473 30 S HA 0.342 5.032 4.470 0.365 0.000 0.307 30 S C 0.550 175.109 174.600 -0.068 0.000 1.094 30 S CA -0.488 57.554 58.200 -0.264 0.000 1.070 30 S CB 1.058 63.868 63.200 -0.649 0.000 1.019 30 S HN 0.680 nan 8.310 nan 0.000 0.480 31 S N 3.100 118.789 115.700 -0.018 0.000 2.631 31 S HA 0.565 5.255 4.470 0.365 0.000 0.217 31 S C 0.432 175.044 174.600 0.020 0.000 0.958 31 S CA 0.003 58.210 58.200 0.012 0.000 0.920 31 S CB -0.204 63.004 63.200 0.014 0.000 0.776 31 S HN 1.052 nan 8.310 nan 0.000 0.517 32 A N 0.862 123.699 122.820 0.028 0.000 2.587 32 A HA 0.746 5.285 4.320 0.365 0.000 0.293 32 A C -1.422 176.196 177.584 0.057 0.000 1.087 32 A CA -0.704 51.355 52.037 0.037 0.000 0.692 32 A CB 1.417 20.441 19.000 0.040 0.000 1.291 32 A HN 0.451 nan 8.150 nan 0.000 0.407 33 L N 2.504 123.730 121.223 0.004 0.000 2.529 33 L HA 0.394 4.953 4.340 0.365 0.000 0.260 33 L C -1.494 175.304 176.870 -0.120 0.000 0.997 33 L CA -0.439 54.358 54.840 -0.072 0.000 0.885 33 L CB 1.159 43.167 42.059 -0.084 0.000 1.185 33 L HN 0.775 nan 8.230 nan 0.000 0.442 34 N N 6.705 125.313 118.700 -0.154 0.000 2.801 34 N HA 0.241 5.200 4.740 0.365 0.000 0.235 34 N C 0.878 176.278 175.510 -0.183 0.000 1.069 34 N CA -0.326 52.642 53.050 -0.136 0.000 0.946 34 N CB 1.463 39.890 38.487 -0.099 0.000 1.212 34 N HN 0.634 nan 8.380 nan 0.000 0.509 35 L N 0.203 121.326 121.223 -0.166 0.000 2.599 35 L HA 0.092 4.651 4.340 0.365 0.000 0.230 35 L C 1.239 178.050 176.870 -0.099 0.000 1.141 35 L CA 0.529 55.276 54.840 -0.155 0.000 0.877 35 L CB -0.180 41.803 42.059 -0.126 0.000 1.009 35 L HN 0.427 nan 8.230 nan 0.000 0.447 36 N N -0.085 118.565 118.700 -0.083 0.000 2.282 36 N HA 0.155 5.114 4.740 0.365 0.000 0.240 36 N C 1.490 176.965 175.510 -0.058 0.000 1.182 36 N CA 0.176 53.190 53.050 -0.059 0.000 0.874 36 N CB 0.520 38.981 38.487 -0.043 0.000 1.126 36 N HN 0.164 nan 8.380 nan 0.000 0.516 37 A N 0.374 123.148 122.820 -0.077 0.000 2.125 37 A HA 0.233 4.773 4.320 0.365 0.000 0.219 37 A C 1.364 178.915 177.584 -0.055 0.000 1.156 37 A CA 1.489 53.484 52.037 -0.070 0.000 0.671 37 A CB -0.542 18.401 19.000 -0.095 0.000 0.794 37 A HN 0.545 nan 8.150 nan 0.000 0.459 38 G N -1.894 106.874 108.800 -0.053 0.000 2.464 38 G HA2 0.356 4.535 3.960 0.365 0.000 0.216 38 G HA3 0.356 4.535 3.960 0.365 0.000 0.216 38 G C 0.077 174.952 174.900 -0.042 0.000 1.186 38 G CA -0.197 44.879 45.100 -0.041 0.000 1.010 38 G HN 1.665 nan 8.290 nan 0.000 0.585 39 A N 0.225 123.024 122.820 -0.036 0.000 2.292 39 A HA 0.862 5.401 4.320 0.365 0.000 0.319 39 A C 0.771 178.333 177.584 -0.036 0.000 1.206 39 A CA 0.985 53.001 52.037 -0.034 0.000 0.835 39 A CB 0.916 19.900 19.000 -0.027 0.000 1.164 39 A HN 2.291 nan 8.150 nan 0.000 0.505 40 G N 0.323 109.099 108.800 -0.039 0.000 2.547 40 G HA2 0.450 4.629 3.960 0.365 0.000 0.291 40 G HA3 0.450 4.629 3.960 0.365 0.000 0.291 40 G C 0.007 174.887 174.900 -0.033 0.000 1.211 40 G CA -0.405 44.671 45.100 -0.039 0.000 0.950 40 G HN 0.993 nan 8.290 nan 0.000 0.504 41 N N -0.113 118.569 118.700 -0.028 0.000 2.696 41 N HA 0.271 5.230 4.740 0.365 0.000 0.308 41 N C -1.729 173.767 175.510 -0.023 0.000 1.915 41 N CA -1.039 51.997 53.050 -0.023 0.000 0.906 41 N CB 1.747 40.224 38.487 -0.016 0.000 1.284 41 N HN 0.337 nan 8.380 nan 0.000 0.488 42 P HA 0.138 nan 4.420 nan 0.000 0.257 42 P C -0.668 176.600 177.300 -0.053 0.000 1.241 42 P CA -0.007 63.066 63.100 -0.046 0.000 0.816 42 P CB 0.314 31.979 31.700 -0.058 0.000 1.150 43 N N 1.219 119.890 118.700 -0.048 0.000 2.499 43 N HA 0.092 5.052 4.740 0.365 0.000 0.281 43 N C 0.817 176.305 175.510 -0.037 0.000 1.098 43 N CA -0.221 52.800 53.050 -0.049 0.000 0.979 43 N CB 0.993 39.458 38.487 -0.036 0.000 1.121 43 N HN 0.037 nan 8.380 nan 0.000 0.466 44 N N 0.175 118.851 118.700 -0.040 0.000 2.368 44 N HA 0.019 4.978 4.740 0.365 0.000 0.178 44 N C -0.289 175.189 175.510 -0.054 0.000 1.021 44 N CA 0.997 54.013 53.050 -0.058 0.000 0.875 44 N CB 0.503 38.937 38.487 -0.089 0.000 1.020 44 N HN 0.448 nan 8.380 nan 0.000 0.433 45 T N -0.091 114.453 114.554 -0.016 0.000 2.932 45 T HA 0.342 4.911 4.350 0.365 0.000 0.318 45 T C -0.730 174.052 174.700 0.138 0.000 1.265 45 T CA -0.722 61.405 62.100 0.045 0.000 1.036 45 T CB 2.444 71.234 68.868 -0.130 0.000 1.209 45 T HN 0.129 nan 8.240 nan 0.000 0.484 46 T N 0.658 115.296 114.554 0.139 0.000 2.912 46 T HA 0.804 5.373 4.350 0.365 0.000 0.299 46 T C -1.184 173.569 174.700 0.089 0.000 1.052 46 T CA -0.858 61.260 62.100 0.030 0.000 0.996 46 T CB 0.896 69.785 68.868 0.036 0.000 1.070 46 T HN 0.432 nan 8.240 nan 0.000 0.465 47 L N 3.070 124.251 121.223 -0.070 0.000 2.362 47 L HA 0.624 5.183 4.340 0.365 0.000 0.275 47 L C -0.467 176.270 176.870 -0.222 0.000 0.998 47 L CA -0.971 53.725 54.840 -0.240 0.000 0.820 47 L CB 1.778 43.526 42.059 -0.519 0.000 1.270 47 L HN 0.719 nan 8.230 nan 0.000 0.415 48 N N 4.514 123.099 118.700 -0.192 0.000 2.225 48 N HA 0.562 5.521 4.740 0.365 0.000 0.298 48 N C -1.380 173.897 175.510 -0.388 0.000 1.076 48 N CA -0.619 52.241 53.050 -0.317 0.000 0.792 48 N CB 3.085 41.234 38.487 -0.562 0.000 1.498 48 N HN 0.371 nan 8.380 nan 0.000 0.474 49 L N 2.293 123.275 121.223 -0.402 0.000 2.298 49 L HA 0.528 5.087 4.340 0.365 0.000 0.284 49 L C -0.779 175.898 176.870 -0.321 0.000 1.013 49 L CA -0.557 54.132 54.840 -0.252 0.000 0.824 49 L CB 0.461 42.412 42.059 -0.181 0.000 1.221 49 L HN 0.374 nan 8.230 nan 0.000 0.418 50 F N 1.469 121.409 119.950 -0.016 0.000 2.425 50 F HA 0.647 5.395 4.527 0.368 0.000 0.331 50 F C 0.839 176.633 175.800 -0.010 0.000 1.085 50 F CA -0.605 57.362 58.000 -0.056 0.000 1.028 50 F CB 1.792 40.715 39.000 -0.128 0.000 1.177 50 F HN 0.501 nan 8.300 nan 0.000 0.487 51 A N 1.967 124.923 122.820 0.228 0.000 2.257 51 A HA 0.293 4.832 4.320 0.365 0.000 0.289 51 A C 1.068 178.708 177.584 0.093 0.000 1.095 51 A CA -0.475 51.647 52.037 0.141 0.000 0.836 51 A CB 0.329 19.405 19.000 0.126 0.000 1.111 51 A HN 0.932 nan 8.150 nan 0.000 0.497 52 E N 0.613 120.849 120.200 0.061 0.000 2.160 52 E HA -0.214 4.355 4.350 0.365 0.000 0.195 52 E C 0.882 177.482 176.600 0.001 0.000 0.991 52 E CA 1.446 57.862 56.400 0.027 0.000 0.810 52 E CB -0.190 29.526 29.700 0.026 0.000 0.742 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 N N 0.038 118.744 118.700 0.010 0.000 2.383 53 N HA 0.001 4.960 4.740 0.365 0.000 0.192 53 N C 1.060 176.547 175.510 -0.039 0.000 1.141 53 N CA 0.886 53.929 53.050 -0.011 0.000 0.851 53 N CB 0.671 39.161 38.487 0.005 0.000 0.976 53 N HN 0.222 nan 8.380 nan 0.000 0.465 54 G N -1.114 107.650 108.800 -0.059 0.000 2.176 54 G HA2 -0.217 3.962 3.960 0.365 0.000 0.253 54 G HA3 -0.217 3.962 3.960 0.365 0.000 0.253 54 G C 0.254 175.128 174.900 -0.043 0.000 0.979 54 G CA 0.145 45.145 45.100 -0.167 0.000 0.641 54 G HN 0.819 nan 8.290 nan 0.000 0.530 55 A N -0.295 122.573 122.820 0.079 0.000 2.462 55 A HA 0.569 5.108 4.320 0.365 0.000 0.243 55 A C 0.056 177.814 177.584 0.291 0.000 1.076 55 A CA -0.039 52.094 52.037 0.160 0.000 0.773 55 A CB 0.159 19.235 19.000 0.127 0.000 1.010 55 A HN 0.682 nan 8.150 nan 0.000 0.493 56 Y N 3.111 123.517 120.300 0.176 0.000 2.616 56 Y HA 0.116 4.884 4.550 0.363 0.000 0.350 56 Y C 1.082 177.051 175.900 0.115 0.000 1.119 56 Y CA -0.303 57.876 58.100 0.132 0.000 1.467 56 Y CB 0.369 38.863 38.460 0.058 0.000 1.287 56 Y HN 0.613 nan 8.280 nan 0.000 0.504 57 L N 2.535 123.885 121.223 0.212 0.000 2.046 57 L HA -0.086 4.474 4.340 0.365 0.000 0.208 57 L C 0.160 177.176 176.870 0.243 0.000 1.077 57 L CA 1.275 56.271 54.840 0.260 0.000 0.747 57 L CB -0.431 41.783 42.059 0.259 0.000 0.896 57 L HN 0.476 nan 8.230 nan 0.000 0.432 58 L N -1.754 119.489 121.223 0.033 0.000 2.516 58 L HA 0.353 4.912 4.340 0.365 0.000 0.267 58 L C -1.279 175.595 176.870 0.007 0.000 0.957 58 L CA -0.526 54.256 54.840 -0.097 0.000 0.860 58 L CB 1.424 43.175 42.059 -0.514 0.000 1.265 58 L HN 0.153 nan 8.230 nan 0.000 0.403 59 H N 5.133 124.187 119.070 -0.025 0.000 2.587 59 H HA 0.680 5.458 4.556 0.371 0.000 0.325 59 H C -1.320 173.858 175.328 -0.250 0.000 1.012 59 H CA -0.442 55.600 56.048 -0.010 0.000 1.213 59 H CB 0.995 30.853 29.762 0.161 0.000 1.431 59 H HN 0.580 nan 8.280 nan 0.000 0.492 60 I N 4.869 125.064 120.570 -0.625 0.000 2.354 60 I HA 0.497 4.886 4.170 0.365 0.000 0.286 60 I C -0.396 175.139 176.117 -0.969 0.000 1.007 60 I CA -0.771 60.015 61.300 -0.857 0.000 1.167 60 I CB 1.405 39.045 38.000 -0.600 0.000 1.320 60 I HN 0.679 nan 8.210 nan 0.000 0.458 61 A N 6.986 129.161 122.820 -1.075 0.000 2.318 61 A HA 0.792 5.332 4.320 0.365 0.000 0.317 61 A C -1.030 176.140 177.584 -0.689 0.000 1.159 61 A CA -0.334 51.258 52.037 -0.741 0.000 0.799 61 A CB 0.450 19.092 19.000 -0.596 0.000 1.194 61 A HN 0.521 nan 8.150 nan 0.000 0.479 62 F N 1.673 121.439 119.950 -0.306 0.000 2.415 62 F HA 0.559 5.305 4.527 0.366 0.000 0.348 62 F C 0.886 176.570 175.800 -0.194 0.000 1.119 62 F CA -0.109 57.749 58.000 -0.235 0.000 1.069 62 F CB 1.657 40.510 39.000 -0.244 0.000 1.124 62 F HN 0.489 nan 8.300 nan 0.000 0.472 63 R N 4.462 124.953 120.500 -0.015 0.000 2.435 63 R HA 0.394 4.953 4.340 0.365 0.000 0.308 63 R C 0.360 176.647 176.300 -0.022 0.000 0.975 63 R CA -0.508 55.569 56.100 -0.039 0.000 0.867 63 R CB 1.612 31.867 30.300 -0.075 0.000 1.171 63 R HN 0.754 nan 8.270 nan 0.000 0.470 64 L N 1.356 122.561 121.223 -0.031 0.000 2.044 64 L HA -0.170 4.390 4.340 0.365 0.000 0.205 64 L C 1.985 178.839 176.870 -0.026 0.000 1.075 64 L CA 1.123 55.945 54.840 -0.031 0.000 0.747 64 L CB -0.142 41.884 42.059 -0.054 0.000 0.903 64 L HN 0.553 nan 8.230 nan 0.000 0.435 65 Q N 0.261 120.043 119.800 -0.030 0.000 2.119 65 Q HA -0.175 4.384 4.340 0.365 0.000 0.201 65 Q C 1.745 177.731 176.000 -0.023 0.000 0.972 65 Q CA 1.317 57.105 55.803 -0.026 0.000 0.847 65 Q CB -0.173 28.549 28.738 -0.027 0.000 0.903 65 Q HN 0.584 nan 8.270 nan 0.000 0.433 66 E N 0.739 120.921 120.200 -0.029 0.000 2.489 66 E HA -0.013 4.556 4.350 0.365 0.000 0.193 66 E C -0.173 176.414 176.600 -0.022 0.000 1.057 66 E CA -0.383 55.999 56.400 -0.029 0.000 0.866 66 E CB 0.088 29.762 29.700 -0.043 0.000 0.916 66 E HN 0.193 nan 8.360 nan 0.000 0.500 67 N N 1.143 119.834 118.700 -0.014 0.000 2.669 67 N HA -0.178 4.782 4.740 0.365 0.000 0.266 67 N C -1.519 173.993 175.510 0.002 0.000 1.024 67 N CA 0.634 53.686 53.050 0.002 0.000 0.766 67 N CB -0.829 37.662 38.487 0.007 0.000 0.898 67 N HN 0.113 nan 8.380 nan 0.000 0.548 68 V N 1.266 121.171 119.914 -0.015 0.000 3.147 68 V HA 0.580 4.920 4.120 0.365 0.000 0.299 68 V C -0.934 175.097 176.094 -0.106 0.000 1.302 68 V CA -0.916 61.361 62.300 -0.039 0.000 1.015 68 V CB 2.280 34.071 31.823 -0.053 0.000 1.086 68 V HN 0.135 nan 8.190 nan 0.000 0.437 69 I N 5.954 126.427 120.570 -0.161 0.000 2.362 69 I HA 0.509 4.898 4.170 0.365 0.000 0.289 69 I C -0.493 175.312 176.117 -0.519 0.000 0.994 69 I CA -0.432 60.604 61.300 -0.441 0.000 1.158 69 I CB 1.674 39.412 38.000 -0.437 0.000 1.315 69 I HN 0.420 nan 8.210 nan 0.000 0.451 70 I N 5.883 126.043 120.570 -0.683 0.000 2.460 70 I HA 0.403 4.792 4.170 0.365 0.000 0.298 70 I C -0.937 174.682 176.117 -0.830 0.000 0.989 70 I CA -0.486 60.495 61.300 -0.532 0.000 1.173 70 I CB 1.470 39.256 38.000 -0.357 0.000 1.338 70 I HN 0.325 nan 8.210 nan 0.000 0.456 71 F N 4.637 124.462 119.950 -0.208 0.000 2.493 71 F HA 0.533 5.274 4.527 0.356 0.000 0.329 71 F C 0.155 175.905 175.800 -0.083 0.000 1.126 71 F CA -0.517 57.318 58.000 -0.274 0.000 0.937 71 F CB 1.413 40.212 39.000 -0.333 0.000 1.146 71 F HN 0.398 nan 8.300 nan 0.000 0.442 72 N N 0.219 118.972 118.700 0.087 0.000 3.106 72 N HA 0.643 5.602 4.740 0.365 0.000 0.253 72 N C -1.660 174.142 175.510 0.488 0.000 1.506 72 N CA -0.575 52.680 53.050 0.342 0.000 0.876 72 N CB 2.319 40.931 38.487 0.208 0.000 1.452 72 N HN 0.470 nan 8.380 nan 0.000 0.542 73 S N -0.750 115.305 115.700 0.592 0.000 2.625 73 S HA 0.880 5.570 4.470 0.365 0.000 0.271 73 S C -1.547 173.187 174.600 0.224 0.000 1.161 73 S CA -0.811 57.661 58.200 0.454 0.000 0.820 73 S CB 2.511 65.962 63.200 0.419 0.000 1.137 73 S HN 0.785 nan 8.310 nan 0.000 0.470 74 R N -0.082 120.420 120.500 0.004 0.000 2.833 74 R HA 0.364 4.924 4.340 0.365 0.000 0.259 74 R C -1.841 174.406 176.300 -0.087 0.000 1.047 74 R CA -1.025 54.954 56.100 -0.202 0.000 0.916 74 R CB 0.336 30.172 30.300 -0.775 0.000 1.259 74 R HN 0.395 nan 8.270 nan 0.000 0.482 75 Q N 1.796 121.554 119.800 -0.071 0.000 2.382 75 Q HA 0.184 4.743 4.340 0.365 0.000 0.229 75 Q C -1.548 174.428 176.000 -0.039 0.000 1.006 75 Q CA -1.832 53.961 55.803 -0.017 0.000 0.916 75 Q CB 0.810 29.539 28.738 -0.015 0.000 1.235 75 Q HN 0.496 nan 8.270 nan 0.000 0.512 76 P HA -0.162 nan 4.420 nan 0.000 0.216 76 P C -0.119 177.154 177.300 -0.044 0.000 1.150 76 P CA 1.524 64.615 63.100 -0.014 0.000 0.837 76 P CB 0.391 32.076 31.700 -0.025 0.000 0.786 77 D N -0.673 119.699 120.400 -0.047 0.000 2.462 77 D HA 0.233 5.093 4.640 0.365 0.000 0.221 77 D C 1.126 177.389 176.300 -0.062 0.000 1.173 77 D CA 0.063 54.034 54.000 -0.048 0.000 0.831 77 D CB 0.639 41.420 40.800 -0.031 0.000 1.001 77 D HN 0.153 nan 8.370 nan 0.000 0.499 78 G N 1.567 110.311 108.800 -0.092 0.000 2.537 78 G HA2 0.556 4.735 3.960 0.365 0.000 0.323 78 G HA3 0.556 4.735 3.960 0.365 0.000 0.323 78 G C -2.612 172.194 174.900 -0.157 0.000 1.207 78 G CA -1.149 43.894 45.100 -0.096 0.000 0.976 78 G HN -0.164 nan 8.290 nan 0.000 0.487 79 P HA 0.184 nan 4.420 nan 0.000 0.279 79 P C -0.770 176.465 177.300 -0.108 0.000 1.252 79 P CA -0.632 62.416 63.100 -0.087 0.000 0.811 79 P CB 1.200 32.900 31.700 -0.000 0.000 1.035 80 W N 0.843 122.113 121.300 -0.050 0.000 2.193 80 W HA 0.088 4.969 4.660 0.368 0.000 0.338 80 W C 1.038 177.549 176.519 -0.013 0.000 1.310 80 W CA -0.264 57.042 57.345 -0.065 0.000 1.243 80 W CB 0.063 29.462 29.460 -0.102 0.000 1.165 80 W HN 0.231 nan 8.180 nan 0.000 0.566 81 L N 2.105 123.519 121.223 0.317 0.000 2.928 81 L HA 0.340 4.899 4.340 0.365 0.000 0.162 81 L C 0.134 177.125 176.870 0.201 0.000 1.540 81 L CA -1.064 53.902 54.840 0.210 0.000 1.836 81 L CB -0.793 41.376 42.059 0.184 0.000 2.626 81 L HN -0.053 nan 8.230 nan 0.000 0.549 82 V N 0.787 120.799 119.914 0.163 0.000 2.427 82 V HA 0.061 4.400 4.120 0.365 0.000 0.268 82 V C 0.106 176.303 176.094 0.173 0.000 1.046 82 V CA -0.274 62.105 62.300 0.132 0.000 0.970 82 V CB 0.268 32.143 31.823 0.087 0.000 1.001 82 V HN 0.486 nan 8.190 nan 0.000 0.476 83 E N 3.862 124.142 120.200 0.133 0.000 2.373 83 E HA 0.211 4.780 4.350 0.365 0.000 0.267 83 E C -0.460 176.237 176.600 0.161 0.000 1.032 83 E CA -0.368 56.111 56.400 0.132 0.000 0.889 83 E CB 0.615 30.334 29.700 0.032 0.000 0.984 83 E HN 0.511 nan 8.360 nan 0.000 0.425 84 Q N 2.462 122.409 119.800 0.245 0.000 2.331 84 Q HA 0.385 4.945 4.340 0.365 0.000 0.267 84 Q C -0.643 175.508 176.000 0.252 0.000 1.006 84 Q CA -0.312 55.641 55.803 0.249 0.000 0.818 84 Q CB 1.872 30.823 28.738 0.356 0.000 1.276 84 Q HN 0.386 nan 8.270 nan 0.000 0.450 85 R N 0.617 121.211 120.500 0.157 0.000 2.711 85 R HA 0.749 5.309 4.340 0.365 0.000 0.284 85 R C -0.764 175.610 176.300 0.123 0.000 0.968 85 R CA -0.880 55.290 56.100 0.116 0.000 0.924 85 R CB 1.932 32.255 30.300 0.038 0.000 1.162 85 R HN 0.230 nan 8.270 nan 0.000 0.465 86 V N 2.090 122.075 119.914 0.118 0.000 2.409 86 V HA 0.207 4.546 4.120 0.365 0.000 0.290 86 V C -0.209 175.918 176.094 0.056 0.000 1.017 86 V CA -0.641 61.722 62.300 0.105 0.000 0.841 86 V CB 1.699 33.627 31.823 0.174 0.000 1.003 86 V HN 0.797 nan 8.190 nan 0.000 0.426 87 S N 3.157 118.883 115.700 0.043 0.000 2.603 87 S HA 0.345 5.035 4.470 0.365 0.000 0.268 87 S C 0.080 174.708 174.600 0.047 0.000 1.317 87 S CA -0.057 58.163 58.200 0.033 0.000 1.012 87 S CB 0.345 63.559 63.200 0.025 0.000 0.926 87 S HN 0.974 nan 8.310 nan 0.000 0.539 88 D N 0.501 120.930 120.400 0.048 0.000 4.248 88 D HA -0.122 4.737 4.640 0.365 0.000 0.248 88 D C 0.612 176.977 176.300 0.107 0.000 1.056 88 D CA 0.132 54.170 54.000 0.064 0.000 1.191 88 D CB -0.938 39.896 40.800 0.057 0.000 0.870 88 D HN 0.216 nan 8.370 nan 0.000 0.410 89 V N 3.056 123.048 119.914 0.129 0.000 2.261 89 V HA -0.270 4.069 4.120 0.365 0.000 0.246 89 V C 2.773 179.064 176.094 0.329 0.000 1.047 89 V CA 2.697 65.144 62.300 0.244 0.000 1.015 89 V CB -0.828 31.118 31.823 0.205 0.000 0.642 89 V HN 0.706 nan 8.190 nan 0.000 0.446 90 A N 0.307 123.245 122.820 0.196 0.000 1.892 90 A HA -0.351 4.188 4.320 0.365 0.000 0.218 90 A C 2.213 179.926 177.584 0.214 0.000 1.188 90 A CA 2.392 54.539 52.037 0.184 0.000 0.631 90 A CB -1.034 18.017 19.000 0.085 0.000 0.822 90 A HN 0.646 nan 8.150 nan 0.000 0.447 91 N N -0.785 118.004 118.700 0.149 0.000 2.205 91 N HA -0.201 4.758 4.740 0.365 0.000 0.186 91 N C 1.511 177.086 175.510 0.107 0.000 1.015 91 N CA 1.474 54.590 53.050 0.110 0.000 0.862 91 N CB -0.110 38.422 38.487 0.075 0.000 0.986 91 N HN 0.495 nan 8.380 nan 0.000 0.429 92 Q N -0.465 119.407 119.800 0.120 0.000 2.230 92 Q HA -0.048 4.511 4.340 0.365 0.000 0.202 92 Q C 1.220 177.154 176.000 -0.109 0.000 0.963 92 Q CA 0.941 56.734 55.803 -0.016 0.000 0.866 92 Q CB -0.365 28.325 28.738 -0.080 0.000 0.931 92 Q HN 0.491 nan 8.270 nan 0.000 0.452 93 F N 0.614 120.615 119.950 0.084 0.000 2.749 93 F HA 0.326 4.884 4.527 0.051 0.000 0.300 93 F C 1.148 176.981 175.800 0.054 0.000 1.103 93 F CA -0.381 57.664 58.000 0.075 0.000 1.342 93 F CB -0.191 38.852 39.000 0.071 0.000 1.098 93 F HN -0.179 nan 8.300 nan 0.000 0.586 94 A N 0.429 123.371 122.820 0.203 0.000 2.587 94 A HA 0.334 4.873 4.320 0.365 0.000 0.233 94 A C 1.627 179.271 177.584 0.100 0.000 1.049 94 A CA 1.154 53.269 52.037 0.129 0.000 0.754 94 A CB -0.751 18.304 19.000 0.091 0.000 0.977 94 A HN 0.960 nan 8.150 nan 0.000 0.509 95 G N 0.472 109.322 108.800 0.083 0.000 2.279 95 G HA2 -0.151 4.028 3.960 0.365 0.000 0.223 95 G HA3 -0.151 4.028 3.960 0.365 0.000 0.223 95 G C 0.001 174.943 174.900 0.072 0.000 1.015 95 G CA 0.198 45.339 45.100 0.067 0.000 0.621 95 G HN 1.010 nan 8.290 nan 0.000 0.506 96 I N 1.987 122.615 120.570 0.096 0.000 2.447 96 I HA 0.551 4.940 4.170 0.365 0.000 0.287 96 I C -1.225 174.951 176.117 0.098 0.000 1.023 96 I CA -1.059 60.298 61.300 0.095 0.000 1.083 96 I CB 1.570 39.636 38.000 0.111 0.000 1.245 96 I HN -0.025 nan 8.210 nan 0.000 0.434 97 D N 3.181 123.621 120.400 0.067 0.000 2.350 97 D HA 0.612 5.471 4.640 0.365 0.000 0.238 97 D C 1.057 177.380 176.300 0.039 0.000 0.989 97 D CA 0.252 54.281 54.000 0.048 0.000 0.921 97 D CB 2.137 42.958 40.800 0.034 0.000 1.297 97 D HN 0.788 nan 8.370 nan 0.000 0.490 98 G N 0.692 109.506 108.800 0.023 0.000 2.220 98 G HA2 -0.281 3.898 3.960 0.365 0.000 0.269 98 G HA3 -0.281 3.898 3.960 0.365 0.000 0.269 98 G C 0.239 175.155 174.900 0.028 0.000 0.977 98 G CA 1.405 46.517 45.100 0.020 0.000 0.634 98 G HN 0.750 nan 8.290 nan 0.000 0.539 99 K N -1.969 118.457 120.400 0.043 0.000 2.672 99 K HA 0.837 5.377 4.320 0.365 0.000 0.295 99 K C -0.808 175.841 176.600 0.082 0.000 1.042 99 K CA -0.536 55.780 56.287 0.049 0.000 0.869 99 K CB 1.029 33.560 32.500 0.052 0.000 1.541 99 K HN 1.589 nan 8.250 nan 0.000 0.396 100 A N 0.807 123.658 122.820 0.051 0.000 2.610 100 A HA 0.761 5.300 4.320 0.365 0.000 0.291 100 A C -1.811 175.738 177.584 -0.058 0.000 1.086 100 A CA -0.862 51.239 52.037 0.107 0.000 0.677 100 A CB 2.100 21.290 19.000 0.316 0.000 1.278 100 A HN 0.769 nan 8.150 nan 0.000 0.414 101 M N 1.456 121.028 119.600 -0.046 0.000 2.324 101 M HA 0.625 5.324 4.480 0.365 0.000 0.288 101 M C -2.177 174.032 176.300 -0.151 0.000 1.097 101 M CA -0.532 54.635 55.300 -0.222 0.000 0.928 101 M CB 2.014 34.492 32.600 -0.202 0.000 1.648 101 M HN 0.497 nan 8.290 nan 0.000 0.460 102 V N 3.629 123.442 119.914 -0.169 0.000 2.409 102 V HA 0.508 4.847 4.120 0.365 0.000 0.290 102 V C -0.476 175.628 176.094 0.017 0.000 1.017 102 V CA -0.471 61.837 62.300 0.012 0.000 0.841 102 V CB 1.873 33.791 31.823 0.157 0.000 1.003 102 V HN 0.904 nan 8.190 nan 0.000 0.426 103 T N 4.396 118.944 114.554 -0.009 0.000 2.824 103 T HA 0.656 5.225 4.350 0.365 0.000 0.280 103 T C -0.400 174.301 174.700 0.001 0.000 0.995 103 T CA -0.436 61.614 62.100 -0.084 0.000 1.009 103 T CB 1.856 70.611 68.868 -0.187 0.000 0.955 103 T HN 0.327 nan 8.240 nan 0.000 0.452 104 V N 3.999 123.875 119.914 -0.062 0.000 2.444 104 V HA 0.503 4.842 4.120 0.365 0.000 0.294 104 V C -0.994 175.065 176.094 -0.059 0.000 1.022 104 V CA -0.893 61.429 62.300 0.037 0.000 0.850 104 V CB 0.959 32.814 31.823 0.054 0.000 0.992 104 V HN 0.768 nan 8.190 nan 0.000 0.426 105 F N 2.418 122.344 119.950 -0.040 0.000 2.420 105 F HA 0.452 5.194 4.527 0.359 0.000 0.342 105 F C 0.429 176.089 175.800 -0.233 0.000 1.113 105 F CA -0.719 57.152 58.000 -0.216 0.000 1.059 105 F CB 1.267 39.957 39.000 -0.516 0.000 1.128 105 F HN 0.420 nan 8.300 nan 0.000 0.475 106 D N 2.494 122.918 120.400 0.040 0.000 2.428 106 D HA 0.110 4.969 4.640 0.365 0.000 0.221 106 D C 0.335 176.595 176.300 -0.068 0.000 1.123 106 D CA -0.120 53.903 54.000 0.038 0.000 0.869 106 D CB 0.180 41.069 40.800 0.149 0.000 1.032 106 D HN 0.454 nan 8.370 nan 0.000 0.506 107 H N 2.862 121.949 119.070 0.028 0.000 2.519 107 H HA 0.240 5.015 4.556 0.364 0.000 0.289 107 H C 1.688 176.984 175.328 -0.054 0.000 1.040 107 H CA 0.493 56.541 56.048 -0.000 0.000 1.165 107 H CB 0.608 30.364 29.762 -0.011 0.000 1.462 107 H HN 0.724 nan 8.280 nan 0.000 0.555 108 G N 1.908 110.700 108.800 -0.013 0.000 3.444 108 G HA2 -0.409 3.770 3.960 0.365 0.000 0.222 108 G HA3 -0.409 3.770 3.960 0.365 0.000 0.222 108 G C 1.207 176.059 174.900 -0.079 0.000 1.358 108 G CA 0.709 45.786 45.100 -0.039 0.000 0.880 108 G HN 0.533 nan 8.290 nan 0.000 0.555 109 D N 0.941 121.312 120.400 -0.048 0.000 2.366 109 D HA 0.264 5.123 4.640 0.365 0.000 0.205 109 D C 0.978 177.230 176.300 -0.080 0.000 1.022 109 D CA 1.013 54.978 54.000 -0.058 0.000 0.868 109 D CB 0.238 41.018 40.800 -0.033 0.000 0.953 109 D HN 0.644 nan 8.370 nan 0.000 0.514 110 K N -1.266 119.091 120.400 -0.070 0.000 2.522 110 K HA 0.432 4.972 4.320 0.365 0.000 0.275 110 K C -1.533 175.037 176.600 -0.050 0.000 1.006 110 K CA -0.804 55.466 56.287 -0.028 0.000 0.890 110 K CB 1.873 34.407 32.500 0.057 0.000 1.475 110 K HN -0.134 nan 8.250 nan 0.000 0.441 111 Y N 1.214 121.632 120.300 0.196 0.000 2.328 111 Y HA 0.204 4.974 4.550 0.366 0.000 0.336 111 Y C -0.244 175.729 175.900 0.122 0.000 0.960 111 Y CA -0.683 57.503 58.100 0.144 0.000 1.134 111 Y CB 2.239 40.811 38.460 0.187 0.000 1.166 111 Y HN 0.408 nan 8.280 nan 0.000 0.464 112 Q N 3.565 123.519 119.800 0.256 0.000 2.303 112 Q HA 0.524 5.083 4.340 0.365 0.000 0.257 112 Q C -1.636 174.513 176.000 0.249 0.000 0.941 112 Q CA -0.596 55.335 55.803 0.213 0.000 0.931 112 Q CB 1.111 29.962 28.738 0.188 0.000 1.215 112 Q HN 0.537 nan 8.270 nan 0.000 0.437 113 V N 4.983 124.962 119.914 0.109 0.000 2.398 113 V HA 0.419 4.758 4.120 0.365 0.000 0.286 113 V C -0.458 175.706 176.094 0.115 0.000 1.026 113 V CA -0.642 61.729 62.300 0.118 0.000 0.868 113 V CB 1.673 33.529 31.823 0.055 0.000 0.982 113 V HN 0.596 nan 8.190 nan 0.000 0.443 114 V N 6.295 126.305 119.914 0.160 0.000 2.540 114 V HA 0.517 4.856 4.120 0.365 0.000 0.302 114 V C -0.246 175.880 176.094 0.053 0.000 1.035 114 V CA -0.497 61.872 62.300 0.115 0.000 0.873 114 V CB 2.057 33.997 31.823 0.195 0.000 0.992 114 V HN 0.678 nan 8.190 nan 0.000 0.428 115 I N 5.598 126.160 120.570 -0.014 0.000 2.328 115 I HA 0.418 4.807 4.170 0.365 0.000 0.287 115 I C 0.664 176.727 176.117 -0.089 0.000 1.012 115 I CA -0.080 61.151 61.300 -0.116 0.000 1.195 115 I CB 0.765 38.565 38.000 -0.332 0.000 1.350 115 I HN 0.786 nan 8.210 nan 0.000 0.464 116 N N 4.937 123.608 118.700 -0.049 0.000 2.065 116 N HA -0.293 4.667 4.740 0.365 0.000 0.169 116 N C 0.702 176.219 175.510 0.011 0.000 0.608 116 N CA 2.047 55.093 53.050 -0.007 0.000 1.363 116 N CB -0.411 38.087 38.487 0.018 0.000 1.390 116 N HN 0.667 nan 8.380 nan 0.000 0.417 117 E N 1.274 121.485 120.200 0.019 0.000 2.526 117 E HA 0.136 4.705 4.350 0.365 0.000 0.208 117 E C 0.160 176.775 176.600 0.025 0.000 0.997 117 E CA -0.071 56.348 56.400 0.031 0.000 0.961 117 E CB 0.724 30.443 29.700 0.032 0.000 1.030 117 E HN 0.237 nan 8.360 nan 0.000 0.483 118 K N 2.073 122.478 120.400 0.008 0.000 2.253 118 K HA 0.164 4.704 4.320 0.365 0.000 0.277 118 K C -0.735 175.868 176.600 0.005 0.000 1.053 118 K CA -0.103 56.184 56.287 0.001 0.000 0.892 118 K CB 0.961 33.453 32.500 -0.014 0.000 1.102 118 K HN -0.217 nan 8.250 nan 0.000 0.469 119 T N 3.442 118.000 114.554 0.008 0.000 2.769 119 T HA -0.002 4.567 4.350 0.365 0.000 0.293 119 T C 0.849 175.541 174.700 -0.012 0.000 0.931 119 T CA -0.255 61.848 62.100 0.006 0.000 1.139 119 T CB 1.167 70.026 68.868 -0.015 0.000 0.881 119 T HN 0.472 nan 8.240 nan 0.000 0.532 120 V N 5.044 124.948 119.914 -0.016 0.000 3.471 120 V HA 0.529 4.868 4.120 0.365 0.000 0.258 120 V C 0.324 176.361 176.094 -0.095 0.000 1.192 120 V CA 0.540 62.825 62.300 -0.025 0.000 1.116 120 V CB -0.283 31.559 31.823 0.032 0.000 0.792 120 V HN 0.826 nan 8.190 nan 0.000 0.459 121 I N -0.406 120.071 120.570 -0.155 0.000 2.771 121 I HA 0.329 4.718 4.170 0.365 0.000 0.291 121 I C -1.746 174.295 176.117 -0.128 0.000 1.527 121 I CA -0.561 60.609 61.300 -0.216 0.000 1.024 121 I CB 1.950 39.624 38.000 -0.542 0.000 1.388 121 I HN -0.106 nan 8.210 nan 0.000 0.447 122 Q N 6.294 126.058 119.800 -0.060 0.000 2.560 122 Q HA 0.201 4.760 4.340 0.365 0.000 0.238 122 Q C -1.353 174.670 176.000 0.038 0.000 1.079 122 Q CA -0.373 55.437 55.803 0.011 0.000 0.866 122 Q CB 1.064 29.797 28.738 -0.008 0.000 1.153 122 Q HN 0.538 nan 8.270 nan 0.000 0.530 123 Y N 2.080 122.341 120.300 -0.066 0.000 2.584 123 Y HA 0.057 4.828 4.550 0.368 0.000 0.351 123 Y C -0.000 175.929 175.900 0.048 0.000 1.030 123 Y CA 0.064 58.147 58.100 -0.027 0.000 1.332 123 Y CB 0.634 39.076 38.460 -0.029 0.000 1.148 123 Y HN 0.234 nan 8.280 nan 0.000 0.528 124 T N 7.371 121.745 114.554 -0.301 0.000 2.853 124 T HA 0.072 4.641 4.350 0.365 0.000 0.298 124 T C 0.022 174.463 174.700 -0.432 0.000 0.978 124 T CA -0.368 61.575 62.100 -0.261 0.000 1.152 124 T CB 0.113 68.859 68.868 -0.202 0.000 0.914 124 T HN 0.548 nan 8.240 nan 0.000 0.539 125 K N 2.907 123.204 120.400 -0.172 0.000 2.469 125 K HA 0.024 4.563 4.320 0.365 0.000 0.274 125 K C 1.238 177.805 176.600 -0.055 0.000 0.983 125 K CA 0.132 56.397 56.287 -0.036 0.000 0.974 125 K CB 0.504 33.001 32.500 -0.005 0.000 0.913 125 K HN 0.668 nan 8.250 nan 0.000 0.493 126 Q N 1.020 120.865 119.800 0.075 0.000 2.378 126 Q HA 0.226 4.786 4.340 0.365 0.000 0.229 126 Q C 0.034 176.101 176.000 0.112 0.000 0.882 126 Q CA 0.406 56.254 55.803 0.076 0.000 0.936 126 Q CB 0.723 29.544 28.738 0.138 0.000 1.092 126 Q HN 0.503 nan 8.270 nan 0.000 0.535 127 I N 0.227 120.896 120.570 0.165 0.000 2.656 127 I HA 0.263 4.652 4.170 0.365 0.000 0.292 127 I C -0.688 175.518 176.117 0.149 0.000 1.144 127 I CA -0.533 60.854 61.300 0.145 0.000 1.038 127 I CB 2.527 40.628 38.000 0.169 0.000 1.244 127 I HN -0.135 nan 8.210 nan 0.000 0.420 128 S N 2.342 118.101 115.700 0.097 0.000 2.747 128 S HA 0.982 5.671 4.470 0.365 0.000 0.300 128 S C 0.001 174.655 174.600 0.089 0.000 1.121 128 S CA -0.291 57.954 58.200 0.074 0.000 0.995 128 S CB 2.069 65.289 63.200 0.033 0.000 1.113 128 S HN 1.086 nan 8.310 nan 0.000 0.547 129 G N 0.021 108.869 108.800 0.079 0.000 2.347 129 G HA2 0.252 4.431 3.960 0.365 0.000 0.477 129 G HA3 0.252 4.431 3.960 0.365 0.000 0.477 129 G C -1.604 173.359 174.900 0.104 0.000 1.349 129 G CA -0.678 44.473 45.100 0.084 0.000 1.000 129 G HN 0.965 nan 8.290 nan 0.000 0.605 130 L N -1.498 119.780 121.223 0.092 0.000 2.399 130 L HA 0.879 5.439 4.340 0.365 0.000 0.266 130 L C 0.536 177.474 176.870 0.113 0.000 1.114 130 L CA -0.535 54.364 54.840 0.098 0.000 0.804 130 L CB 0.857 42.959 42.059 0.072 0.000 1.146 130 L HN 0.527 nan 8.230 nan 0.000 0.451 131 T N 1.466 116.091 114.554 0.118 0.000 2.743 131 T HA 0.354 4.923 4.350 0.365 0.000 0.293 131 T C 1.055 175.797 174.700 0.071 0.000 0.945 131 T CA 0.257 62.420 62.100 0.106 0.000 1.030 131 T CB 0.888 69.815 68.868 0.097 0.000 0.912 131 T HN 0.913 nan 8.240 nan 0.000 0.483 132 S N 1.387 117.131 115.700 0.074 0.000 2.526 132 S HA 0.296 4.986 4.470 0.365 0.000 0.220 132 S C 0.698 175.316 174.600 0.030 0.000 1.017 132 S CA -0.328 57.900 58.200 0.047 0.000 0.930 132 S CB 0.198 63.426 63.200 0.045 0.000 0.856 132 S HN 0.711 nan 8.310 nan 0.000 0.497 133 S N 0.282 116.021 115.700 0.066 0.000 2.588 133 S HA 0.783 5.472 4.470 0.365 0.000 0.269 133 S C -1.360 173.320 174.600 0.133 0.000 1.157 133 S CA -1.033 57.208 58.200 0.067 0.000 0.824 133 S CB 1.154 64.411 63.200 0.095 0.000 1.126 133 S HN 0.281 nan 8.310 nan 0.000 0.464 134 L N 1.414 122.700 121.223 0.106 0.000 2.350 134 L HA 0.919 5.478 4.340 0.365 0.000 0.260 134 L C -0.440 176.576 176.870 0.243 0.000 1.015 134 L CA -0.773 54.156 54.840 0.149 0.000 0.821 134 L CB 2.401 44.523 42.059 0.106 0.000 1.370 134 L HN 1.068 nan 8.230 nan 0.000 0.416 135 S N 0.055 115.903 115.700 0.248 0.000 2.556 135 S HA 0.641 5.330 4.470 0.365 0.000 0.271 135 S C -1.817 172.940 174.600 0.261 0.000 1.135 135 S CA -0.656 57.715 58.200 0.286 0.000 0.858 135 S CB 2.146 65.589 63.200 0.406 0.000 1.114 135 S HN 0.544 nan 8.310 nan 0.000 0.468 136 Y N 2.563 122.935 120.300 0.120 0.000 2.349 136 Y HA 0.693 5.466 4.550 0.372 0.000 0.324 136 Y C -1.290 174.666 175.900 0.095 0.000 1.005 136 Y CA -1.277 56.867 58.100 0.073 0.000 1.240 136 Y CB 1.127 39.647 38.460 0.100 0.000 1.117 136 Y HN 0.921 nan 8.280 nan 0.000 0.463 137 N N 4.383 123.045 118.700 -0.065 0.000 2.372 137 N HA 0.861 5.821 4.740 0.365 0.000 0.291 137 N C -1.438 173.934 175.510 -0.230 0.000 1.024 137 N CA 0.331 53.281 53.050 -0.167 0.000 0.873 137 N CB 1.679 40.194 38.487 0.046 0.000 1.206 137 N HN 0.980 nan 8.380 nan 0.000 0.486 138 A N 1.029 123.670 122.820 -0.299 0.000 2.415 138 A HA 0.549 5.088 4.320 0.365 0.000 0.294 138 A C -1.164 176.320 177.584 -0.167 0.000 1.019 138 A CA -0.544 51.377 52.037 -0.193 0.000 0.603 138 A CB 0.003 18.902 19.000 -0.169 0.000 1.382 138 A HN 0.696 nan 8.150 nan 0.000 0.483 139 T N -2.306 112.191 114.554 -0.094 0.000 2.908 139 T HA 0.603 5.172 4.350 0.365 0.000 0.290 139 T C 0.663 175.341 174.700 -0.038 0.000 1.034 139 T CA 0.322 62.384 62.100 -0.062 0.000 1.010 139 T CB 1.837 70.680 68.868 -0.041 0.000 1.068 139 T HN 0.866 nan 8.240 nan 0.000 0.481 140 E N 0.450 120.638 120.200 -0.019 0.000 2.209 140 E HA -0.233 4.336 4.350 0.365 0.000 0.196 140 E C 1.245 177.842 176.600 -0.005 0.000 0.993 140 E CA 1.549 57.951 56.400 0.004 0.000 0.819 140 E CB 0.041 29.747 29.700 0.009 0.000 0.745 140 E HN 0.766 nan 8.360 nan 0.000 0.477 141 E N -0.363 119.829 120.200 -0.015 0.000 2.051 141 E HA -0.137 4.432 4.350 0.365 0.000 0.192 141 E C 1.861 178.444 176.600 -0.027 0.000 0.991 141 E CA 1.971 58.360 56.400 -0.018 0.000 0.799 141 E CB -0.172 29.517 29.700 -0.019 0.000 0.748 141 E HN 0.375 nan 8.360 nan 0.000 0.449 142 T N -2.949 111.584 114.554 -0.035 0.000 3.182 142 T HA 0.280 4.850 4.350 0.365 0.000 0.277 142 T C 0.540 175.200 174.700 -0.067 0.000 1.013 142 T CA -0.370 61.701 62.100 -0.049 0.000 0.900 142 T CB 0.314 69.154 68.868 -0.046 0.000 1.098 142 T HN 0.002 nan 8.240 nan 0.000 0.543 143 S N 1.440 117.108 115.700 -0.052 0.000 2.580 143 S HA 0.405 5.094 4.470 0.365 0.000 0.274 143 S C 1.372 175.887 174.600 -0.142 0.000 1.329 143 S CA -0.822 57.341 58.200 -0.062 0.000 1.036 143 S CB 0.106 63.341 63.200 0.058 0.000 0.919 143 S HN 0.531 nan 8.310 nan 0.000 0.515 144 I N 0.764 121.130 120.570 -0.340 0.000 3.578 144 I HA 0.350 4.739 4.170 0.365 0.000 0.295 144 I C -0.514 175.365 176.117 -0.397 0.000 1.280 144 I CA -0.007 61.000 61.300 -0.488 0.000 1.347 144 I CB -0.055 37.457 38.000 -0.814 0.000 1.051 144 I HN 0.252 nan 8.210 nan 0.000 0.460 145 F N 1.531 121.396 119.950 -0.142 0.000 2.572 145 F HA 0.529 5.249 4.527 0.322 0.000 0.342 145 F C 1.085 176.874 175.800 -0.019 0.000 1.064 145 F CA -1.985 55.930 58.000 -0.141 0.000 1.008 145 F CB 0.892 39.726 39.000 -0.276 0.000 1.303 145 F HN -0.071 nan 8.300 nan 0.000 0.492 146 S N -1.243 114.573 115.700 0.194 0.000 2.589 146 S HA 0.108 4.798 4.470 0.365 0.000 0.265 146 S C 1.272 176.007 174.600 0.224 0.000 1.342 146 S CA 0.092 58.374 58.200 0.138 0.000 1.005 146 S CB 0.690 63.932 63.200 0.070 0.000 0.909 146 S HN 0.827 nan 8.310 nan 0.000 0.555 147 T N -0.890 113.771 114.554 0.178 0.000 2.737 147 T HA -0.096 4.473 4.350 0.365 0.000 0.269 147 T C 0.601 175.473 174.700 0.287 0.000 1.040 147 T CA 1.193 63.414 62.100 0.201 0.000 1.142 147 T CB -0.648 68.286 68.868 0.111 0.000 0.861 147 T HN 0.479 nan 8.240 nan 0.000 0.456 148 V N 1.523 121.562 119.914 0.207 0.000 2.495 148 V HA 0.601 4.940 4.120 0.365 0.000 0.298 148 V C -0.415 175.744 176.094 0.110 0.000 1.031 148 V CA -1.004 61.414 62.300 0.196 0.000 0.871 148 V CB 1.949 33.844 31.823 0.121 0.000 0.988 148 V HN 0.250 nan 8.190 nan 0.000 0.432 149 V N 4.034 123.996 119.914 0.080 0.000 2.417 149 V HA 0.391 4.730 4.120 0.365 0.000 0.291 149 V C 0.029 176.172 176.094 0.083 0.000 1.024 149 V CA -0.593 61.668 62.300 -0.065 0.000 0.861 149 V CB 1.804 33.384 31.823 -0.405 0.000 0.985 149 V HN 0.956 nan 8.190 nan 0.000 0.436 150 E N 3.548 123.810 120.200 0.104 0.000 2.167 150 E HA 0.621 5.190 4.350 0.365 0.000 0.284 150 E C -0.367 176.362 176.600 0.214 0.000 1.016 150 E CA -0.478 56.005 56.400 0.138 0.000 0.817 150 E CB 1.203 30.939 29.700 0.060 0.000 1.080 150 E HN 0.830 nan 8.360 nan 0.000 0.397 151 A N 4.264 127.171 122.820 0.145 0.000 2.288 151 A HA 0.493 5.032 4.320 0.365 0.000 0.320 151 A C -0.912 176.706 177.584 0.057 0.000 1.217 151 A CA -0.643 51.375 52.037 -0.032 0.000 0.840 151 A CB 1.169 20.047 19.000 -0.204 0.000 1.179 151 A HN 0.438 nan 8.150 nan 0.000 0.504 152 V N 2.900 122.821 119.914 0.011 0.000 2.448 152 V HA 0.597 4.936 4.120 0.365 0.000 0.295 152 V C 0.379 176.362 176.094 -0.185 0.000 1.025 152 V CA -0.221 62.041 62.300 -0.063 0.000 0.859 152 V CB 1.740 33.550 31.823 -0.020 0.000 0.988 152 V HN 1.044 nan 8.190 nan 0.000 0.431 153 T N 1.610 116.046 114.554 -0.196 0.000 2.859 153 T HA 0.714 5.283 4.350 0.365 0.000 0.281 153 T C -1.081 173.443 174.700 -0.294 0.000 1.005 153 T CA -0.542 61.469 62.100 -0.148 0.000 1.025 153 T CB 1.137 70.004 68.868 -0.001 0.000 0.977 153 T HN 0.356 nan 8.240 nan 0.000 0.458 154 Y N 1.955 122.242 120.300 -0.021 0.000 2.345 154 Y HA 0.519 5.286 4.550 0.362 0.000 0.331 154 Y C 1.065 176.965 175.900 -0.000 0.000 0.959 154 Y CA -0.778 57.316 58.100 -0.010 0.000 1.204 154 Y CB 1.547 39.993 38.460 -0.023 0.000 1.135 154 Y HN 1.010 nan 8.280 nan 0.000 0.477 155 T N -1.762 112.860 114.554 0.114 0.000 2.940 155 T HA 0.637 5.207 4.350 0.365 0.000 0.288 155 T C 0.848 175.594 174.700 0.077 0.000 1.045 155 T CA -0.571 61.581 62.100 0.086 0.000 1.018 155 T CB 1.625 70.529 68.868 0.060 0.000 1.151 155 T HN 1.086 nan 8.240 nan 0.000 0.529 156 G N 0.155 108.994 108.800 0.065 0.000 2.221 156 G HA2 -0.204 3.976 3.960 0.365 0.000 0.265 156 G HA3 -0.204 3.976 3.960 0.365 0.000 0.265 156 G C 0.541 175.475 174.900 0.057 0.000 1.041 156 G CA 0.526 45.658 45.100 0.054 0.000 0.807 156 G HN 0.779 nan 8.290 nan 0.000 0.502 157 L N -0.249 121.014 121.223 0.067 0.000 2.202 157 L HA 0.322 4.881 4.340 0.365 0.000 0.205 157 L C 2.250 179.146 176.870 0.044 0.000 1.083 157 L CA 0.548 55.426 54.840 0.063 0.000 0.790 157 L CB -0.752 41.356 42.059 0.081 0.000 0.942 157 L HN 0.577 nan 8.230 nan 0.000 0.452 158 A N 1.783 124.630 122.820 0.044 0.000 2.589 158 A HA -0.066 4.474 4.320 0.365 0.000 0.265 158 A C -0.169 177.407 177.584 -0.014 0.000 0.973 158 A CA 0.888 52.939 52.037 0.023 0.000 0.902 158 A CB -0.535 18.482 19.000 0.029 0.000 0.846 158 A HN 0.352 nan 8.150 nan 0.000 0.489 159 L N 3.315 124.502 121.223 -0.059 0.000 2.415 159 L HA 0.443 5.002 4.340 0.365 0.000 0.268 159 L C -0.487 176.212 176.870 -0.285 0.000 0.984 159 L CA -0.141 54.611 54.840 -0.147 0.000 0.853 159 L CB 1.223 43.205 42.059 -0.129 0.000 1.215 159 L HN 0.886 nan 8.230 nan 0.000 0.419 160 E N 3.273 123.271 120.200 -0.337 0.000 2.238 160 E HA 0.436 5.005 4.350 0.365 0.000 0.267 160 E C -1.339 174.896 176.600 -0.608 0.000 0.887 160 E CA -0.876 55.239 56.400 -0.476 0.000 0.769 160 E CB 1.916 31.343 29.700 -0.455 0.000 1.187 160 E HN 0.478 nan 8.360 nan 0.000 0.416 161 H N 2.022 120.887 119.070 -0.342 0.000 2.595 161 H HA 0.253 5.028 4.556 0.365 0.000 0.313 161 H C -0.762 174.189 175.328 -0.629 0.000 1.023 161 H CA -0.533 55.305 56.048 -0.351 0.000 1.218 161 H CB 0.427 30.071 29.762 -0.196 0.000 1.403 161 H HN 0.450 nan 8.280 nan 0.000 0.477 162 H N 2.587 121.485 119.070 -0.288 0.000 2.548 162 H HA 0.234 5.010 4.556 0.366 0.000 0.331 162 H C 0.167 175.134 175.328 -0.602 0.000 1.093 162 H CA 0.024 55.848 56.048 -0.374 0.000 1.367 162 H CB 0.791 30.433 29.762 -0.200 0.000 1.455 162 H HN 0.529 nan 8.280 nan 0.000 0.519 163 H N 2.758 121.756 119.070 -0.120 0.000 2.609 163 H HA 0.252 5.027 4.556 0.365 0.000 0.344 163 H C -0.339 174.809 175.328 -0.301 0.000 1.040 163 H CA -0.607 55.362 56.048 -0.132 0.000 1.216 163 H CB 0.991 30.771 29.762 0.030 0.000 1.529 163 H HN 0.697 nan 8.280 nan 0.000 0.519 164 H N 2.745 121.804 119.070 -0.018 0.000 2.492 164 H HA 0.343 5.118 4.556 0.366 0.000 0.345 164 H C -0.334 174.852 175.328 -0.237 0.000 1.136 164 H CA -0.441 55.602 56.048 -0.009 0.000 1.202 164 H CB 1.639 31.411 29.762 0.017 0.000 1.524 164 H HN 0.696 nan 8.280 nan 0.000 0.506 165 H N 1.406 120.642 119.070 0.277 0.000 2.851 165 H HA 0.339 5.114 4.556 0.365 0.000 0.372 165 H C 0.037 175.531 175.328 0.278 0.000 1.158 165 H CA -0.655 55.530 56.048 0.228 0.000 1.159 165 H CB 1.822 31.646 29.762 0.105 0.000 1.757 165 H HN 0.716 nan 8.280 nan 0.000 0.546 166 H N 0.000 119.169 119.070 0.164 0.000 2.539 166 H HA 0.000 4.775 4.556 0.365 0.000 0.296 166 H CA 0.000 56.109 56.048 0.101 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496