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 3bx8_1_H DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQXFQD NQFHGKWYVV GLAGNRILRD DQHPMNMYAT DATA SEQUENCE IYELKEDKSY NVTSVISSHK KcEYTIATFV PGSQPGEFTL GXXXXXXXXT DATA SEQUENCE SYLVRVVSTD YNQYAVVFFK LAEXXXEFFA ITIYGRTKEL ASELKENFIR 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 0.000 174.616 174.600 0.027 0.000 1.055 5 S CA 0.000 58.215 58.200 0.026 0.000 1.107 5 S CB 0.000 63.212 63.200 0.020 0.000 0.593 6 D N 0.877 121.297 120.400 0.033 0.000 2.479 6 D HA 0.294 4.931 4.640 -0.004 0.000 0.216 6 D C 0.128 176.451 176.300 0.038 0.000 1.110 6 D CA -0.241 53.780 54.000 0.035 0.000 0.841 6 D CB 0.475 41.300 40.800 0.041 0.000 1.040 6 D HN 0.358 nan 8.370 nan 0.000 0.505 7 L N 2.908 124.156 121.223 0.043 0.000 2.700 7 L HA 0.014 4.352 4.340 -0.004 0.000 0.276 7 L C 0.283 177.179 176.870 0.044 0.000 1.200 7 L CA -0.011 54.856 54.840 0.045 0.000 0.951 7 L CB -0.404 41.691 42.059 0.061 0.000 1.226 7 L HN 0.117 nan 8.230 nan 0.000 0.489 8 I N 6.344 126.920 120.570 0.009 0.000 2.752 8 I HA 0.185 4.353 4.170 -0.004 0.000 0.286 8 I C -1.917 174.322 176.117 0.203 0.000 1.180 8 I CA -1.392 59.944 61.300 0.060 0.000 1.404 8 I CB -0.254 37.741 38.000 -0.008 0.000 1.389 8 I HN 0.522 nan 8.210 nan 0.000 0.549 9 P HA 0.044 nan 4.420 nan 0.000 0.267 9 P C -0.150 177.160 177.300 0.016 0.000 1.200 9 P CA -0.152 62.997 63.100 0.082 0.000 0.772 9 P CB 0.725 32.431 31.700 0.010 0.000 0.855 10 A N 5.432 128.215 122.820 -0.062 0.000 2.524 10 A HA 0.294 4.612 4.320 -0.004 0.000 0.250 10 A C -1.499 175.816 177.584 -0.448 0.000 1.078 10 A CA -0.884 50.895 52.037 -0.430 0.000 0.761 10 A CB -1.219 17.682 19.000 -0.165 0.000 1.012 10 A HN 0.470 nan 8.150 nan 0.000 0.500 11 P HA 0.242 nan 4.420 nan 0.000 0.272 11 P C -2.737 174.380 177.300 -0.304 0.000 1.240 11 P CA -1.198 61.657 63.100 -0.409 0.000 0.791 11 P CB -0.075 31.355 31.700 -0.450 0.000 0.978 12 P HA 0.113 nan 4.420 nan 0.000 0.276 12 P C 0.969 178.121 177.300 -0.246 0.000 1.235 12 P CA -0.319 62.663 63.100 -0.197 0.000 0.772 12 P CB 0.692 32.303 31.700 -0.150 0.000 0.871 13 L N 2.912 123.981 121.223 -0.256 0.000 2.137 13 L HA -0.232 4.105 4.340 -0.004 0.000 0.213 13 L C 2.449 179.167 176.870 -0.254 0.000 1.085 13 L CA 1.964 56.612 54.840 -0.320 0.000 0.760 13 L CB -1.773 40.131 42.059 -0.259 0.000 0.893 13 L HN 0.368 nan 8.230 nan 0.000 0.434 14 S N -0.957 114.632 115.700 -0.185 0.000 2.484 14 S HA -0.215 4.253 4.470 -0.004 0.000 0.250 14 S C 1.789 176.308 174.600 -0.134 0.000 0.995 14 S CA 1.198 59.314 58.200 -0.141 0.000 0.967 14 S CB -0.263 62.869 63.200 -0.113 0.000 0.752 14 S HN 0.528 nan 8.310 nan 0.000 0.517 15 K N 0.388 120.685 120.400 -0.173 0.000 2.354 15 K HA 0.166 4.484 4.320 -0.004 0.000 0.194 15 K C -0.293 176.241 176.600 -0.109 0.000 1.045 15 K CA 0.169 56.371 56.287 -0.143 0.000 1.026 15 K CB 0.673 33.060 32.500 -0.188 0.000 0.866 15 K HN 0.121 nan 8.250 nan 0.000 0.530 16 V N 4.550 124.337 119.914 -0.212 0.000 2.320 16 V HA 0.166 4.284 4.120 -0.004 0.000 0.265 16 V C -2.370 173.643 176.094 -0.136 0.000 1.048 16 V CA -1.898 60.294 62.300 -0.181 0.000 0.865 16 V CB 0.298 31.738 31.823 -0.639 0.000 1.043 16 V HN 0.019 nan 8.190 nan 0.000 0.474 17 P HA 0.149 nan 4.420 nan 0.000 0.268 17 P C -0.762 176.455 177.300 -0.138 0.000 1.208 17 P CA -0.254 62.789 63.100 -0.095 0.000 0.777 17 P CB 0.549 32.188 31.700 -0.102 0.000 0.875 18 L N 2.353 123.497 121.223 -0.131 0.000 2.343 18 L HA 0.398 4.735 4.340 -0.004 0.000 0.278 18 L C -0.405 176.402 176.870 -0.104 0.000 0.996 18 L CA -1.043 53.708 54.840 -0.149 0.000 0.831 18 L CB 1.252 43.210 42.059 -0.168 0.000 1.232 18 L HN 0.188 nan 8.230 nan 0.000 0.413 19 Q N 2.785 122.529 119.800 -0.093 0.000 2.348 19 Q HA -0.005 4.332 4.340 -0.004 0.000 0.331 19 Q C -0.516 175.502 176.000 0.030 0.000 1.099 19 Q CA 1.217 57.008 55.803 -0.020 0.000 1.021 19 Q CB 0.446 29.201 28.738 0.027 0.000 1.166 19 Q HN 0.756 nan 8.270 nan 0.000 0.393 23 Q N 5.083 124.611 119.800 -0.454 0.000 2.503 23 Q HA 0.148 4.486 4.340 -0.004 0.000 0.227 23 Q C 0.589 176.181 176.000 -0.680 0.000 1.109 23 Q CA -0.119 55.357 55.803 -0.545 0.000 0.922 23 Q CB 0.890 29.254 28.738 -0.624 0.000 1.249 23 Q HN 0.804 nan 8.270 nan 0.000 0.530 24 D N 1.121 121.165 120.400 -0.593 0.000 2.411 24 D HA -0.205 4.433 4.640 -0.004 0.000 0.226 24 D C 0.591 176.857 176.300 -0.057 0.000 0.988 24 D CA 0.815 54.723 54.000 -0.155 0.000 0.938 24 D CB -0.088 40.859 40.800 0.245 0.000 0.883 24 D HN 0.480 nan 8.370 nan 0.000 0.525 25 N N -1.284 117.253 118.700 -0.273 0.000 2.214 25 N HA 0.045 4.783 4.740 -0.004 0.000 0.214 25 N C 1.059 176.136 175.510 -0.722 0.000 1.132 25 N CA -0.193 52.578 53.050 -0.466 0.000 0.856 25 N CB 0.403 38.700 38.487 -0.317 0.000 1.020 25 N HN 0.166 nan 8.380 nan 0.000 0.509 26 Q N -1.126 118.400 119.800 -0.456 0.000 2.313 26 Q HA 0.217 4.555 4.340 -0.004 0.000 0.263 26 Q C 0.401 176.528 176.000 0.211 0.000 0.820 26 Q CA -0.091 55.531 55.803 -0.301 0.000 0.974 26 Q CB 0.149 28.467 28.738 -0.700 0.000 1.156 26 Q HN 0.381 nan 8.270 nan 0.000 0.517 27 F N 2.483 122.562 119.950 0.214 0.000 2.615 27 F HA 0.018 4.543 4.527 -0.003 0.000 0.297 27 F C 1.237 177.380 175.800 0.571 0.000 1.124 27 F CA 0.021 58.355 58.000 0.557 0.000 1.451 27 F CB 0.214 39.471 39.000 0.429 0.000 1.103 27 F HN 0.063 nan 8.300 nan 0.000 0.569 28 H N -0.737 118.508 119.070 0.291 0.000 2.830 28 H HA 0.467 5.020 4.556 -0.004 0.000 0.382 28 H C 0.891 176.181 175.328 -0.063 0.000 1.423 28 H CA -0.451 55.742 56.048 0.243 0.000 1.464 28 H CB 0.187 30.106 29.762 0.261 0.000 1.495 28 H HN 0.309 nan 8.280 nan 0.000 0.617 29 G N -0.045 108.655 108.800 -0.167 0.000 2.466 29 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.316 29 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.316 29 G C -1.095 173.543 174.900 -0.435 0.000 1.270 29 G CA -0.263 44.585 45.100 -0.420 0.000 0.982 29 G HN 0.917 nan 8.290 nan 0.000 0.506 30 K N -0.583 119.484 120.400 -0.555 0.000 2.156 30 K HA 0.598 4.915 4.320 -0.004 0.000 0.271 30 K C -1.118 175.021 176.600 -0.769 0.000 0.995 30 K CA -0.812 55.137 56.287 -0.564 0.000 0.890 30 K CB 0.869 33.067 32.500 -0.504 0.000 1.073 30 K HN 0.502 nan 8.250 nan 0.000 0.454 31 W N 3.096 124.058 121.300 -0.563 0.000 2.819 31 W HA 0.331 4.989 4.660 -0.004 0.000 0.337 31 W C -1.038 175.207 176.519 -0.457 0.000 1.077 31 W CA -0.834 56.198 57.345 -0.520 0.000 1.226 31 W CB 1.232 30.229 29.460 -0.771 0.000 1.419 31 W HN 0.431 nan 8.180 nan 0.000 0.502 32 Y N 1.487 121.916 120.300 0.215 0.000 2.334 32 Y HA 0.417 4.965 4.550 -0.004 0.000 0.328 32 Y C 0.347 176.342 175.900 0.158 0.000 1.130 32 Y CA -1.209 56.950 58.100 0.098 0.000 1.163 32 Y CB 0.991 39.494 38.460 0.072 0.000 1.207 32 Y HN -0.028 nan 8.280 nan 0.000 0.471 33 V N 5.143 125.118 119.914 0.101 0.000 2.352 33 V HA 0.013 4.131 4.120 -0.004 0.000 0.253 33 V C 0.624 176.699 176.094 -0.031 0.000 1.083 33 V CA 0.046 62.304 62.300 -0.070 0.000 0.993 33 V CB -0.040 31.442 31.823 -0.569 0.000 1.111 33 V HN 0.835 nan 8.190 nan 0.000 0.490 34 V N 3.933 123.842 119.914 -0.008 0.000 2.649 34 V HA 0.255 4.373 4.120 -0.004 0.000 0.248 34 V C 1.234 177.234 176.094 -0.157 0.000 1.054 34 V CA 1.404 63.706 62.300 0.004 0.000 1.073 34 V CB -0.009 31.857 31.823 0.070 0.000 0.699 34 V HN 0.835 nan 8.190 nan 0.000 0.463 35 G N -0.456 108.075 108.800 -0.448 0.000 2.682 35 G HA2 0.657 4.614 3.960 -0.004 0.000 0.300 35 G HA3 0.657 4.614 3.960 -0.004 0.000 0.300 35 G C -1.854 172.742 174.900 -0.506 0.000 1.391 35 G CA -0.323 44.272 45.100 -0.842 0.000 0.990 35 G HN 0.067 nan 8.290 nan 0.000 0.501 36 L N 1.312 122.419 121.223 -0.194 0.000 2.470 36 L HA 0.823 5.161 4.340 -0.004 0.000 0.268 36 L C -0.579 176.388 176.870 0.162 0.000 0.964 36 L CA -0.842 54.034 54.840 0.060 0.000 0.839 36 L CB 1.913 43.996 42.059 0.041 0.000 1.276 36 L HN 0.830 nan 8.230 nan 0.000 0.403 37 A N 3.094 126.050 122.820 0.227 0.000 2.475 37 A HA 1.005 5.323 4.320 -0.004 0.000 0.301 37 A C -0.601 176.988 177.584 0.009 0.000 1.059 37 A CA 0.044 52.134 52.037 0.089 0.000 0.710 37 A CB 2.008 20.991 19.000 -0.028 0.000 1.288 37 A HN 0.958 nan 8.150 nan 0.000 0.408 38 G N 0.236 108.984 108.800 -0.086 0.000 2.489 38 G HA2 0.413 4.370 3.960 -0.004 0.000 0.291 38 G HA3 0.413 4.370 3.960 -0.004 0.000 0.291 38 G C -0.056 174.644 174.900 -0.333 0.000 1.487 38 G CA 0.033 44.949 45.100 -0.306 0.000 0.795 38 G HN 1.017 nan 8.290 nan 0.000 0.513 39 N N -0.518 117.802 118.700 -0.633 0.000 2.459 39 N HA -0.067 4.671 4.740 -0.004 0.000 0.181 39 N C 1.304 176.776 175.510 -0.064 0.000 1.046 39 N CA 0.671 53.462 53.050 -0.433 0.000 0.904 39 N CB 0.114 38.384 38.487 -0.362 0.000 0.964 39 N HN 0.535 nan 8.380 nan 0.000 0.444 40 R N -0.357 120.125 120.500 -0.030 0.000 2.472 40 R HA 0.323 4.661 4.340 -0.004 0.000 0.279 40 R C -0.296 175.997 176.300 -0.012 0.000 0.953 40 R CA -0.318 55.780 56.100 -0.004 0.000 1.088 40 R CB 0.680 30.927 30.300 -0.088 0.000 1.197 40 R HN 0.122 nan 8.270 nan 0.000 0.536 41 I N 2.071 122.677 120.570 0.058 0.000 2.331 41 I HA 0.281 4.449 4.170 -0.004 0.000 0.292 41 I C -0.222 175.850 176.117 -0.074 0.000 0.998 41 I CA -0.562 60.740 61.300 0.005 0.000 1.267 41 I CB 1.317 39.329 38.000 0.020 0.000 1.386 41 I HN -0.002 nan 8.210 nan 0.000 0.476 42 L N 6.188 127.327 121.223 -0.139 0.000 2.372 42 L HA 0.472 4.809 4.340 -0.004 0.000 0.274 42 L C 0.311 177.110 176.870 -0.120 0.000 0.988 42 L CA -0.644 54.057 54.840 -0.231 0.000 0.833 42 L CB 1.892 43.831 42.059 -0.200 0.000 1.236 42 L HN 0.555 nan 8.230 nan 0.000 0.410 43 R N 2.453 122.895 120.500 -0.096 0.000 2.489 43 R HA 0.124 4.461 4.340 -0.004 0.000 0.287 43 R C -0.895 175.400 176.300 -0.009 0.000 1.053 43 R CA 0.205 56.295 56.100 -0.017 0.000 1.036 43 R CB 0.566 30.878 30.300 0.020 0.000 0.966 43 R HN 0.566 nan 8.270 nan 0.000 0.432 44 D N 3.536 123.952 120.400 0.026 0.000 2.336 44 D HA 0.083 4.721 4.640 -0.004 0.000 0.248 44 D C -0.569 175.782 176.300 0.086 0.000 1.326 44 D CA -0.511 53.523 54.000 0.057 0.000 0.973 44 D CB 1.145 41.983 40.800 0.064 0.000 1.255 44 D HN 0.511 nan 8.370 nan 0.000 0.558 45 D N 1.929 122.367 120.400 0.063 0.000 2.351 45 D HA -0.115 4.523 4.640 -0.004 0.000 0.216 45 D C 1.457 177.775 176.300 0.030 0.000 0.968 45 D CA 0.827 54.856 54.000 0.049 0.000 0.899 45 D CB 0.345 41.166 40.800 0.034 0.000 0.907 45 D HN 0.584 nan 8.370 nan 0.000 0.514 46 Q N -0.599 119.229 119.800 0.046 0.000 2.389 46 Q HA -0.027 4.311 4.340 -0.004 0.000 0.204 46 Q C 0.021 175.873 176.000 -0.248 0.000 0.944 46 Q CA 0.720 56.487 55.803 -0.059 0.000 0.908 46 Q CB 0.247 28.977 28.738 -0.014 0.000 1.002 46 Q HN 0.420 nan 8.270 nan 0.000 0.493 47 H N 0.035 119.105 119.070 -0.000 0.000 2.439 47 H HA 0.203 4.757 4.556 -0.004 0.000 0.228 47 H C -2.350 172.979 175.328 0.000 0.000 1.423 47 H CA -1.860 54.186 56.048 -0.003 0.000 1.386 47 H CB 0.348 30.104 29.762 -0.010 0.000 1.641 47 H HN 0.095 nan 8.280 nan 0.000 0.508 48 P HA -0.038 nan 4.420 nan 0.000 0.269 48 P C 0.026 177.363 177.300 0.062 0.000 1.209 48 P CA -0.307 62.834 63.100 0.068 0.000 0.776 48 P CB 1.302 33.031 31.700 0.048 0.000 0.876 49 M N 2.939 122.575 119.600 0.061 0.000 2.216 49 M HA 0.160 4.638 4.480 -0.004 0.000 0.356 49 M C 0.073 176.409 176.300 0.061 0.000 1.205 49 M CA -0.382 54.945 55.300 0.045 0.000 1.122 49 M CB 0.347 32.974 32.600 0.045 0.000 1.571 49 M HN 0.233 nan 8.290 nan 0.000 0.464 50 N N 4.905 123.631 118.700 0.043 0.000 2.525 50 N HA 0.177 4.915 4.740 -0.004 0.000 0.271 50 N C -0.490 175.101 175.510 0.135 0.000 1.194 50 N CA -0.068 53.018 53.050 0.060 0.000 0.964 50 N CB 1.160 39.662 38.487 0.025 0.000 1.126 50 N HN 0.777 nan 8.380 nan 0.000 0.452 51 M N 2.562 122.239 119.600 0.128 0.000 2.248 51 M HA 0.086 4.563 4.480 -0.004 0.000 0.337 51 M C -1.038 175.418 176.300 0.259 0.000 1.121 51 M CA 0.030 55.434 55.300 0.174 0.000 1.155 51 M CB 0.251 32.891 32.600 0.067 0.000 1.514 51 M HN 0.559 nan 8.290 nan 0.000 0.452 52 Y N 2.185 122.529 120.300 0.074 0.000 2.665 52 Y HA 0.919 5.467 4.550 -0.004 0.000 0.336 52 Y C -1.396 174.581 175.900 0.128 0.000 1.085 52 Y CA -1.554 56.580 58.100 0.057 0.000 1.096 52 Y CB 0.676 39.132 38.460 -0.007 0.000 1.301 52 Y HN 0.732 nan 8.280 nan 0.000 0.493 53 A N 0.313 123.180 122.820 0.078 0.000 2.423 53 A HA 0.876 5.193 4.320 -0.004 0.000 0.304 53 A C -1.156 176.348 177.584 -0.133 0.000 1.104 53 A CA -0.794 51.192 52.037 -0.084 0.000 0.757 53 A CB 1.380 20.302 19.000 -0.129 0.000 1.313 53 A HN 0.793 nan 8.150 nan 0.000 0.423 54 T N 1.444 115.856 114.554 -0.236 0.000 2.881 54 T HA 0.563 4.910 4.350 -0.004 0.000 0.290 54 T C -0.747 173.692 174.700 -0.436 0.000 1.000 54 T CA -0.001 61.909 62.100 -0.316 0.000 0.978 54 T CB 0.757 69.457 68.868 -0.280 0.000 0.997 54 T HN 0.451 nan 8.240 nan 0.000 0.443 55 I N 3.033 123.329 120.570 -0.456 0.000 2.406 55 I HA 0.384 4.552 4.170 -0.004 0.000 0.290 55 I C -1.133 174.721 176.117 -0.438 0.000 0.999 55 I CA -0.950 60.126 61.300 -0.374 0.000 1.124 55 I CB 1.328 39.186 38.000 -0.237 0.000 1.289 55 I HN 0.602 nan 8.210 nan 0.000 0.441 56 Y N 4.632 124.851 120.300 -0.134 0.000 2.417 56 Y HA 0.345 4.893 4.550 -0.004 0.000 0.336 56 Y C 0.011 176.039 175.900 0.214 0.000 0.961 56 Y CA -0.634 57.448 58.100 -0.030 0.000 1.215 56 Y CB 0.950 39.264 38.460 -0.243 0.000 1.120 56 Y HN 0.463 nan 8.280 nan 0.000 0.499 57 E N 4.263 124.689 120.200 0.377 0.000 2.114 57 E HA 0.252 4.600 4.350 -0.004 0.000 0.266 57 E C -0.798 176.000 176.600 0.330 0.000 0.896 57 E CA -0.665 55.909 56.400 0.291 0.000 0.750 57 E CB 1.812 31.584 29.700 0.119 0.000 1.121 57 E HN 0.563 nan 8.360 nan 0.000 0.413 58 L N 4.009 125.387 121.223 0.259 0.000 2.534 58 L HA 0.064 4.401 4.340 -0.004 0.000 0.271 58 L C 0.267 177.145 176.870 0.012 0.000 1.178 58 L CA 0.581 55.403 54.840 -0.031 0.000 0.907 58 L CB 0.199 42.225 42.059 -0.055 0.000 1.164 58 L HN 0.403 nan 8.230 nan 0.000 0.482 59 K N 3.335 123.729 120.400 -0.009 0.000 2.209 59 K HA 0.195 4.513 4.320 -0.004 0.000 0.238 59 K C 0.812 177.420 176.600 0.012 0.000 1.028 59 K CA -0.764 55.538 56.287 0.025 0.000 0.935 59 K CB 0.895 33.425 32.500 0.051 0.000 1.162 59 K HN 0.548 nan 8.250 nan 0.000 0.485 60 E N 1.257 121.471 120.200 0.023 0.000 2.023 60 E HA -0.214 4.133 4.350 -0.004 0.000 0.196 60 E C 0.918 177.531 176.600 0.023 0.000 1.003 60 E CA 1.744 58.156 56.400 0.020 0.000 0.809 60 E CB -0.122 29.591 29.700 0.022 0.000 0.755 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 D N 0.345 120.766 120.400 0.036 0.000 2.368 61 D HA -0.105 4.532 4.640 -0.004 0.000 0.250 61 D C 0.101 176.435 176.300 0.056 0.000 1.142 61 D CA 0.416 54.444 54.000 0.047 0.000 0.925 61 D CB -0.273 40.563 40.800 0.060 0.000 0.896 61 D HN 0.151 nan 8.370 nan 0.000 0.525 62 K N -1.969 118.451 120.400 0.033 0.000 3.584 62 K HA -0.218 4.100 4.320 -0.004 0.000 0.300 62 K C 0.520 177.144 176.600 0.040 0.000 1.285 62 K CA 1.071 57.373 56.287 0.025 0.000 1.008 62 K CB -1.899 30.640 32.500 0.066 0.000 1.271 62 K HN 0.295 nan 8.250 nan 0.000 0.447 63 S N -0.525 115.230 115.700 0.093 0.000 2.608 63 S HA 0.368 4.835 4.470 -0.004 0.000 0.261 63 S C -0.387 174.280 174.600 0.112 0.000 1.314 63 S CA -0.442 57.872 58.200 0.191 0.000 0.992 63 S CB 0.417 63.740 63.200 0.204 0.000 0.935 63 S HN 0.221 nan 8.310 nan 0.000 0.564 64 Y N 1.022 121.471 120.300 0.248 0.000 2.429 64 Y HA 0.366 4.914 4.550 -0.004 0.000 0.342 64 Y C 0.407 176.372 175.900 0.108 0.000 1.004 64 Y CA -0.628 57.596 58.100 0.206 0.000 1.075 64 Y CB 1.552 40.175 38.460 0.270 0.000 1.214 64 Y HN 0.690 nan 8.280 nan 0.000 0.455 65 N N 1.886 120.740 118.700 0.258 0.000 2.439 65 N HA 0.404 5.141 4.740 -0.004 0.000 0.249 65 N C -1.612 173.891 175.510 -0.011 0.000 1.003 65 N CA -0.363 52.740 53.050 0.088 0.000 0.942 65 N CB 0.950 39.478 38.487 0.069 0.000 1.115 65 N HN 0.201 nan 8.380 nan 0.000 0.505 66 V N 2.647 122.443 119.914 -0.197 0.000 2.328 66 V HA 0.290 4.407 4.120 -0.004 0.000 0.278 66 V C 0.123 176.010 176.094 -0.344 0.000 1.021 66 V CA -0.506 61.520 62.300 -0.458 0.000 0.838 66 V CB 1.148 32.443 31.823 -0.881 0.000 0.999 66 V HN 0.564 nan 8.190 nan 0.000 0.447 67 T N 3.597 117.971 114.554 -0.300 0.000 2.771 67 T HA 0.406 4.754 4.350 -0.004 0.000 0.281 67 T C 0.121 174.689 174.700 -0.219 0.000 0.982 67 T CA -0.269 61.721 62.100 -0.184 0.000 0.978 67 T CB 1.315 70.138 68.868 -0.075 0.000 0.930 67 T HN 0.582 nan 8.240 nan 0.000 0.447 68 S N 2.260 117.861 115.700 -0.166 0.000 2.451 68 S HA 0.558 5.025 4.470 -0.004 0.000 0.301 68 S C -0.251 174.215 174.600 -0.224 0.000 1.116 68 S CA -0.712 57.412 58.200 -0.128 0.000 1.093 68 S CB 1.017 64.193 63.200 -0.040 0.000 1.017 68 S HN 0.498 nan 8.310 nan 0.000 0.482 69 V N 5.367 125.130 119.914 -0.252 0.000 2.378 69 V HA 0.532 4.649 4.120 -0.004 0.000 0.288 69 V C -0.364 175.628 176.094 -0.170 0.000 1.016 69 V CA -0.436 61.590 62.300 -0.457 0.000 0.840 69 V CB 0.775 32.255 31.823 -0.572 0.000 0.994 69 V HN 0.771 nan 8.190 nan 0.000 0.431 70 I N 2.776 123.243 120.570 -0.172 0.000 2.689 70 I HA 0.475 4.643 4.170 -0.004 0.000 0.299 70 I C -0.024 176.047 176.117 -0.076 0.000 1.059 70 I CA -0.494 60.755 61.300 -0.084 0.000 1.055 70 I CB 2.438 40.351 38.000 -0.145 0.000 1.243 70 I HN 0.550 nan 8.210 nan 0.000 0.425 71 S N 2.945 118.615 115.700 -0.050 0.000 2.429 71 S HA 0.624 5.092 4.470 -0.004 0.000 0.302 71 S C -0.769 173.773 174.600 -0.096 0.000 1.115 71 S CA -0.190 57.983 58.200 -0.045 0.000 1.095 71 S CB 0.497 63.687 63.200 -0.016 0.000 0.987 71 S HN 0.572 nan 8.310 nan 0.000 0.474 72 S N 3.736 119.369 115.700 -0.111 0.000 2.603 72 S HA 0.397 4.865 4.470 -0.004 0.000 0.274 72 S C -1.211 173.282 174.600 -0.179 0.000 1.168 72 S CA -0.641 57.403 58.200 -0.260 0.000 0.963 72 S CB 0.731 63.733 63.200 -0.330 0.000 1.078 72 S HN 0.877 nan 8.310 nan 0.000 0.477 73 H N 2.821 121.890 119.070 -0.002 0.000 2.756 73 H HA -0.127 4.426 4.556 -0.004 0.000 0.315 73 H C 0.337 175.667 175.328 0.004 0.000 1.210 73 H CA 1.095 57.143 56.048 0.000 0.000 1.150 73 H CB -1.537 28.223 29.762 -0.002 0.000 1.463 73 H HN 0.916 nan 8.280 nan 0.000 0.427 74 K N -1.986 118.459 120.400 0.074 0.000 3.341 74 K HA -0.217 4.101 4.320 -0.004 0.000 0.305 74 K C 0.145 176.774 176.600 0.049 0.000 1.270 74 K CA 1.622 57.941 56.287 0.052 0.000 0.897 74 K CB -0.429 32.103 32.500 0.055 0.000 1.264 74 K HN 0.494 nan 8.250 nan 0.000 0.468 75 K N -0.237 120.192 120.400 0.048 0.000 2.443 75 K HA 0.496 4.813 4.320 -0.004 0.000 0.251 75 K C -0.666 175.959 176.600 0.041 0.000 0.972 75 K CA -0.886 55.432 56.287 0.051 0.000 0.833 75 K CB 2.247 34.784 32.500 0.063 0.000 1.317 75 K HN 0.021 nan 8.250 nan 0.000 0.441 76 c N 1.526 120.169 118.600 0.072 0.000 2.319 76 c HA 0.352 4.920 4.570 -0.004 0.000 0.335 76 c C -0.319 173.846 174.090 0.125 0.000 1.274 76 c CA -0.736 55.648 56.329 0.090 0.000 1.806 76 c CB -0.056 42.563 42.510 0.182 0.000 2.329 76 c HN 0.679 nan 8.230 nan 0.000 0.524 77 E N 1.478 121.704 120.200 0.044 0.000 2.165 77 E HA 0.341 4.689 4.350 -0.004 0.000 0.266 77 E C -1.560 175.044 176.600 0.007 0.000 0.889 77 E CA -0.248 56.189 56.400 0.062 0.000 0.756 77 E CB 1.427 31.123 29.700 -0.007 0.000 1.131 77 E HN 0.641 nan 8.360 nan 0.000 0.411 78 Y N 1.511 121.796 120.300 -0.026 0.000 2.331 78 Y HA 0.281 4.828 4.550 -0.004 0.000 0.338 78 Y C 0.542 176.418 175.900 -0.040 0.000 0.992 78 Y CA -0.495 57.585 58.100 -0.033 0.000 1.121 78 Y CB 1.810 40.250 38.460 -0.033 0.000 1.184 78 Y HN 0.404 nan 8.280 nan 0.000 0.469 79 T N 1.901 116.480 114.554 0.042 0.000 2.906 79 T HA 0.826 5.174 4.350 -0.004 0.000 0.295 79 T C -0.845 173.843 174.700 -0.020 0.000 1.061 79 T CA -0.783 61.321 62.100 0.006 0.000 1.000 79 T CB 1.644 70.492 68.868 -0.034 0.000 1.103 79 T HN 0.440 nan 8.240 nan 0.000 0.486 80 I N 0.931 121.486 120.570 -0.025 0.000 2.689 80 I HA 0.787 4.955 4.170 -0.004 0.000 0.299 80 I C -0.221 175.858 176.117 -0.064 0.000 1.059 80 I CA -1.372 59.897 61.300 -0.052 0.000 1.055 80 I CB 2.124 40.111 38.000 -0.021 0.000 1.243 80 I HN 1.032 nan 8.210 nan 0.000 0.425 81 A N 2.687 125.439 122.820 -0.113 0.000 2.556 81 A HA 0.860 5.178 4.320 -0.004 0.000 0.294 81 A C -0.883 176.645 177.584 -0.094 0.000 1.091 81 A CA -0.569 51.413 52.037 -0.092 0.000 0.704 81 A CB 1.877 20.801 19.000 -0.126 0.000 1.300 81 A HN 0.605 nan 8.150 nan 0.000 0.406 82 T N 1.505 116.087 114.554 0.047 0.000 2.770 82 T HA 0.500 4.847 4.350 -0.004 0.000 0.283 82 T C -0.770 174.153 174.700 0.372 0.000 0.988 82 T CA 0.136 62.321 62.100 0.142 0.000 0.957 82 T CB 0.051 69.013 68.868 0.155 0.000 0.930 82 T HN 0.367 nan 8.240 nan 0.000 0.443 83 F N 3.362 123.463 119.950 0.251 0.000 2.350 83 F HA 0.391 4.916 4.527 -0.003 0.000 0.365 83 F C 0.869 176.893 175.800 0.373 0.000 1.122 83 F CA -1.205 56.968 58.000 0.288 0.000 1.139 83 F CB 1.070 40.142 39.000 0.120 0.000 1.220 83 F HN 0.335 nan 8.300 nan 0.000 0.499 84 V N 3.155 123.398 119.914 0.549 0.000 2.465 84 V HA 0.438 4.555 4.120 -0.004 0.000 0.279 84 V C -2.641 173.736 176.094 0.471 0.000 1.045 84 V CA -2.806 59.753 62.300 0.432 0.000 0.938 84 V CB 0.851 32.840 31.823 0.276 0.000 0.986 84 V HN 0.416 nan 8.190 nan 0.000 0.467 85 P HA 0.181 nan 4.420 nan 0.000 0.263 85 P C 0.580 177.871 177.300 -0.015 0.000 1.175 85 P CA 1.066 64.243 63.100 0.128 0.000 0.761 85 P CB 0.480 32.240 31.700 0.100 0.000 0.794 86 G N 0.924 109.599 108.800 -0.210 0.000 2.695 86 G HA2 0.239 4.196 3.960 -0.004 0.000 0.213 86 G HA3 0.239 4.196 3.960 -0.004 0.000 0.213 86 G C 1.168 175.982 174.900 -0.143 0.000 1.406 86 G CA 0.130 45.141 45.100 -0.148 0.000 1.049 86 G HN 0.442 nan 8.290 nan 0.000 0.573 87 S N -1.492 114.129 115.700 -0.132 0.000 2.423 87 S HA 0.050 4.517 4.470 -0.004 0.000 0.231 87 S C 0.860 175.381 174.600 -0.132 0.000 1.014 87 S CA 0.854 58.989 58.200 -0.108 0.000 0.965 87 S CB -0.209 62.936 63.200 -0.091 0.000 0.785 87 S HN 0.581 nan 8.310 nan 0.000 0.495 88 Q N 0.647 120.330 119.800 -0.194 0.000 2.458 88 Q HA 0.516 4.854 4.340 -0.004 0.000 0.282 88 Q C -3.183 172.637 176.000 -0.299 0.000 1.106 88 Q CA -2.823 52.860 55.803 -0.201 0.000 0.814 88 Q CB 1.231 29.857 28.738 -0.188 0.000 1.425 88 Q HN 0.038 nan 8.270 nan 0.000 0.437 89 P HA 0.097 nan 4.420 nan 0.000 0.269 89 P C 0.194 177.169 177.300 -0.542 0.000 1.252 89 P CA 0.837 63.808 63.100 -0.216 0.000 0.780 89 P CB 0.149 31.865 31.700 0.026 0.000 0.829 90 G N 2.171 110.200 108.800 -1.285 0.000 2.168 90 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.197 90 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.197 90 G C -0.117 174.067 174.900 -1.194 0.000 0.997 90 G CA -0.447 43.452 45.100 -2.001 0.000 0.658 90 G HN 0.558 nan 8.290 nan 0.000 0.513 91 E N -0.177 119.302 120.200 -1.202 0.000 2.210 91 E HA 0.738 5.085 4.350 -0.004 0.000 0.266 91 E C -0.691 175.306 176.600 -1.005 0.000 0.883 91 E CA -0.906 55.016 56.400 -0.797 0.000 0.761 91 E CB 1.133 30.546 29.700 -0.478 0.000 1.156 91 E HN 0.100 nan 8.360 nan 0.000 0.412 92 F N 0.769 120.575 119.950 -0.240 0.000 2.675 92 F HA 0.611 5.136 4.527 -0.003 0.000 0.324 92 F C 0.336 176.057 175.800 -0.132 0.000 1.106 92 F CA -0.760 57.159 58.000 -0.135 0.000 0.970 92 F CB 2.021 40.965 39.000 -0.094 0.000 1.385 92 F HN 0.354 nan 8.300 nan 0.000 0.489 93 T N -0.066 114.627 114.554 0.230 0.000 2.778 93 T HA 0.605 4.952 4.350 -0.004 0.000 0.293 93 T C -1.365 173.547 174.700 0.353 0.000 1.144 93 T CA -0.492 61.742 62.100 0.222 0.000 1.010 93 T CB 1.276 70.236 68.868 0.153 0.000 1.325 93 T HN 0.424 nan 8.240 nan 0.000 0.515 94 L N 0.243 121.683 121.223 0.362 0.000 2.970 94 L HA 0.974 5.312 4.340 -0.004 0.000 0.214 94 L C 1.167 178.173 176.870 0.228 0.000 1.317 94 L CA 0.562 55.602 54.840 0.333 0.000 1.187 94 L CB 0.805 43.014 42.059 0.251 0.000 2.155 94 L HN 1.139 nan 8.230 nan 0.000 0.554 105 S N 3.383 119.155 115.700 0.120 0.000 2.649 105 S HA 0.568 5.035 4.470 -0.004 0.000 0.274 105 S C -2.000 172.713 174.600 0.190 0.000 1.176 105 S CA -0.671 57.604 58.200 0.126 0.000 0.988 105 S CB 1.231 64.474 63.200 0.072 0.000 1.071 105 S HN 0.658 nan 8.310 nan 0.000 0.478 106 Y N 3.076 123.401 120.300 0.043 0.000 2.393 106 Y HA 0.747 5.294 4.550 -0.004 0.000 0.341 106 Y C -1.255 174.656 175.900 0.018 0.000 0.988 106 Y CA -1.005 57.117 58.100 0.037 0.000 1.078 106 Y CB 0.901 39.422 38.460 0.102 0.000 1.203 106 Y HN 0.600 nan 8.280 nan 0.000 0.453 107 L N 6.242 127.227 121.223 -0.397 0.000 2.410 107 L HA 0.731 5.068 4.340 -0.004 0.000 0.270 107 L C -1.330 175.272 176.870 -0.448 0.000 0.983 107 L CA -1.100 53.568 54.840 -0.287 0.000 0.822 107 L CB 2.035 44.015 42.059 -0.132 0.000 1.285 107 L HN 0.313 nan 8.230 nan 0.000 0.409 108 V N 2.730 122.447 119.914 -0.328 0.000 2.735 108 V HA 0.654 4.772 4.120 -0.004 0.000 0.310 108 V C -0.495 175.457 176.094 -0.237 0.000 1.061 108 V CA -0.732 61.338 62.300 -0.383 0.000 0.913 108 V CB 2.278 33.804 31.823 -0.495 0.000 1.005 108 V HN 0.798 nan 8.190 nan 0.000 0.428 109 R N 2.670 123.018 120.500 -0.254 0.000 2.585 109 R HA 0.508 4.845 4.340 -0.004 0.000 0.288 109 R C -1.871 174.269 176.300 -0.266 0.000 1.194 109 R CA -0.424 55.525 56.100 -0.251 0.000 1.006 109 R CB 1.892 32.071 30.300 -0.203 0.000 1.229 109 R HN 0.547 nan 8.270 nan 0.000 0.412 110 V N 5.346 125.053 119.914 -0.345 0.000 2.529 110 V HA -0.006 4.112 4.120 -0.004 0.000 0.292 110 V C 1.326 177.286 176.094 -0.224 0.000 1.028 110 V CA 0.130 62.238 62.300 -0.319 0.000 1.074 110 V CB 1.328 32.904 31.823 -0.411 0.000 0.958 110 V HN 0.676 nan 8.190 nan 0.000 0.481 111 V N 3.353 123.168 119.914 -0.165 0.000 2.426 111 V HA 0.108 4.226 4.120 -0.004 0.000 0.242 111 V C 0.858 176.860 176.094 -0.153 0.000 1.036 111 V CA 1.483 63.685 62.300 -0.164 0.000 1.044 111 V CB 0.580 32.287 31.823 -0.193 0.000 0.688 111 V HN 0.871 nan 8.190 nan 0.000 0.462 112 S N -1.293 114.342 115.700 -0.109 0.000 2.563 112 S HA 0.538 5.006 4.470 -0.004 0.000 0.279 112 S C -0.925 173.659 174.600 -0.026 0.000 1.155 112 S CA 0.067 58.247 58.200 -0.034 0.000 0.928 112 S CB 1.963 65.181 63.200 0.029 0.000 1.107 112 S HN 0.375 nan 8.310 nan 0.000 0.462 113 T N 1.740 116.116 114.554 -0.297 0.000 2.942 113 T HA 0.429 4.777 4.350 -0.004 0.000 0.327 113 T C -1.050 173.161 174.700 -0.815 0.000 1.360 113 T CA -0.312 61.328 62.100 -0.766 0.000 1.055 113 T CB 1.430 69.940 68.868 -0.597 0.000 1.261 113 T HN 0.747 nan 8.240 nan 0.000 0.485 114 D N 2.110 121.991 120.400 -0.866 0.000 2.363 114 D HA 0.061 4.699 4.640 -0.004 0.000 0.214 114 D C 0.548 176.834 176.300 -0.024 0.000 1.093 114 D CA -0.130 53.680 54.000 -0.317 0.000 0.837 114 D CB -0.277 40.437 40.800 -0.143 0.000 0.948 114 D HN 0.707 nan 8.370 nan 0.000 0.507 115 Y N 0.591 120.944 120.300 0.088 0.000 4.776 115 Y HA -0.388 4.159 4.550 -0.004 0.000 0.268 115 Y C 1.128 177.155 175.900 0.211 0.000 0.987 115 Y CA 1.662 59.930 58.100 0.281 0.000 1.944 115 Y CB -2.458 36.094 38.460 0.153 0.000 1.281 115 Y HN 0.519 nan 8.280 nan 0.000 0.480 116 N N -1.795 117.063 118.700 0.262 0.000 2.145 116 N HA 0.167 4.905 4.740 -0.004 0.000 0.219 116 N C 1.190 176.779 175.510 0.132 0.000 1.266 116 N CA 0.461 53.585 53.050 0.124 0.000 0.902 116 N CB 0.352 38.900 38.487 0.101 0.000 1.078 116 N HN 0.519 nan 8.380 nan 0.000 0.513 117 Q N -0.543 119.396 119.800 0.232 0.000 2.546 117 Q HA 0.158 4.495 4.340 -0.004 0.000 0.203 117 Q C -0.663 175.617 176.000 0.467 0.000 0.740 117 Q CA -0.094 55.880 55.803 0.285 0.000 0.879 117 Q CB 0.421 29.322 28.738 0.271 0.000 1.265 117 Q HN 0.403 nan 8.270 nan 0.000 0.585 118 Y N -1.018 119.485 120.300 0.338 0.000 2.693 118 Y HA 0.856 5.403 4.550 -0.004 0.000 0.331 118 Y C -1.335 174.559 175.900 -0.009 0.000 1.092 118 Y CA -0.857 57.372 58.100 0.216 0.000 1.131 118 Y CB 1.502 40.018 38.460 0.094 0.000 1.318 118 Y HN 0.067 nan 8.280 nan 0.000 0.510 119 A N 0.868 123.642 122.820 -0.076 0.000 2.565 119 A HA 0.597 4.915 4.320 -0.004 0.000 0.298 119 A C -2.411 175.165 177.584 -0.014 0.000 1.062 119 A CA -0.591 51.281 52.037 -0.275 0.000 0.723 119 A CB 1.046 19.569 19.000 -0.795 0.000 1.282 119 A HN 0.843 nan 8.150 nan 0.000 0.400 120 V N 2.588 122.521 119.914 0.032 0.000 2.409 120 V HA 0.618 4.735 4.120 -0.004 0.000 0.291 120 V C -0.352 175.721 176.094 -0.036 0.000 1.020 120 V CA -0.458 61.851 62.300 0.015 0.000 0.848 120 V CB 1.494 33.348 31.823 0.052 0.000 0.990 120 V HN 0.814 nan 8.190 nan 0.000 0.430 121 V N 5.103 124.988 119.914 -0.047 0.000 2.769 121 V HA 0.558 4.675 4.120 -0.004 0.000 0.312 121 V C -0.769 175.219 176.094 -0.176 0.000 1.061 121 V CA -0.804 61.391 62.300 -0.175 0.000 0.931 121 V CB 2.082 33.779 31.823 -0.209 0.000 1.010 121 V HN 0.711 nan 8.190 nan 0.000 0.433 122 F N 4.113 123.773 119.950 -0.484 0.000 2.469 122 F HA 0.832 5.356 4.527 -0.004 0.000 0.332 122 F C -1.294 174.129 175.800 -0.630 0.000 1.103 122 F CA -0.959 56.865 58.000 -0.292 0.000 0.979 122 F CB 1.270 40.209 39.000 -0.101 0.000 1.137 122 F HN 0.343 nan 8.300 nan 0.000 0.463 123 F N 4.669 124.191 119.950 -0.713 0.000 2.551 123 F HA 0.577 5.102 4.527 -0.004 0.000 0.316 123 F C -0.516 174.665 175.800 -1.033 0.000 1.089 123 F CA -0.933 56.660 58.000 -0.677 0.000 0.915 123 F CB 2.189 41.074 39.000 -0.191 0.000 1.186 123 F HN 0.415 nan 8.300 nan 0.000 0.456 124 K N 2.616 122.541 120.400 -0.791 0.000 2.525 124 K HA 0.652 4.969 4.320 -0.004 0.000 0.254 124 K C -2.312 173.967 176.600 -0.535 0.000 0.934 124 K CA -0.824 55.078 56.287 -0.641 0.000 0.802 124 K CB 2.270 34.589 32.500 -0.302 0.000 1.295 124 K HN 0.640 nan 8.250 nan 0.000 0.433 125 L N 3.814 124.757 121.223 -0.466 0.000 2.417 125 L HA 0.565 4.902 4.340 -0.004 0.000 0.259 125 L C -1.000 175.856 176.870 -0.023 0.000 1.023 125 L CA -0.138 54.644 54.840 -0.096 0.000 0.901 125 L CB 1.039 43.114 42.059 0.026 0.000 1.227 125 L HN 0.710 nan 8.230 nan 0.000 0.454 126 A N 3.740 126.566 122.820 0.011 0.000 2.388 126 A HA 0.623 4.940 4.320 -0.004 0.000 0.257 126 A C 0.302 177.921 177.584 0.058 0.000 1.095 126 A CA 0.172 52.226 52.037 0.028 0.000 0.791 126 A CB -0.009 19.001 19.000 0.016 0.000 1.029 126 A HN 0.850 nan 8.150 nan 0.000 0.489 132 F N -1.030 118.980 119.950 0.100 0.000 3.441 132 F HA 0.726 5.251 4.527 -0.003 0.000 0.328 132 F C -2.356 173.534 175.800 0.151 0.000 1.037 132 F CA -1.314 56.733 58.000 0.078 0.000 0.825 132 F CB 0.624 39.624 39.000 0.001 0.000 1.585 132 F HN 0.706 nan 8.300 nan 0.000 0.450 133 F N 0.177 120.064 119.950 -0.105 0.000 2.650 133 F HA 0.992 5.517 4.527 -0.003 0.000 0.310 133 F C -1.242 174.550 175.800 -0.014 0.000 1.112 133 F CA -0.782 57.011 58.000 -0.345 0.000 0.986 133 F CB 1.386 40.227 39.000 -0.266 0.000 1.285 133 F HN 1.294 nan 8.300 nan 0.000 0.440 134 A N 3.017 125.832 122.820 -0.009 0.000 2.594 134 A HA 0.914 5.232 4.320 -0.004 0.000 0.291 134 A C -2.027 175.702 177.584 0.243 0.000 1.105 134 A CA -0.866 51.234 52.037 0.105 0.000 0.694 134 A CB 1.687 20.843 19.000 0.259 0.000 1.291 134 A HN 0.747 nan 8.150 nan 0.000 0.410 135 I N 0.332 121.090 120.570 0.313 0.000 2.730 135 I HA 0.712 4.880 4.170 -0.004 0.000 0.298 135 I C 0.206 176.601 176.117 0.463 0.000 1.089 135 I CA 0.007 61.576 61.300 0.448 0.000 1.041 135 I CB 2.632 40.923 38.000 0.486 0.000 1.235 135 I HN 0.875 nan 8.210 nan 0.000 0.423 136 T N 2.615 117.379 114.554 0.350 0.000 2.896 136 T HA 0.724 5.072 4.350 -0.004 0.000 0.297 136 T C -0.976 173.540 174.700 -0.307 0.000 1.108 136 T CA -0.610 61.466 62.100 -0.039 0.000 1.004 136 T CB 1.585 70.291 68.868 -0.270 0.000 1.159 136 T HN 0.584 nan 8.240 nan 0.000 0.499 137 I N 2.974 123.144 120.570 -0.666 0.000 2.464 137 I HA 0.430 4.598 4.170 -0.004 0.000 0.277 137 I C -1.286 174.673 176.117 -0.265 0.000 1.040 137 I CA -1.040 59.953 61.300 -0.510 0.000 1.153 137 I CB 0.171 37.709 38.000 -0.771 0.000 1.274 137 I HN 0.667 nan 8.210 nan 0.000 0.469 138 Y N 4.852 125.078 120.300 -0.124 0.000 2.457 138 Y HA 0.499 5.046 4.550 -0.004 0.000 0.341 138 Y C 1.086 177.090 175.900 0.173 0.000 1.240 138 Y CA -0.256 57.821 58.100 -0.038 0.000 1.437 138 Y CB 0.992 39.255 38.460 -0.329 0.000 1.328 138 Y HN 0.527 nan 8.280 nan 0.000 0.588 139 G N 1.592 110.762 108.800 0.617 0.000 2.542 139 G HA2 0.440 4.397 3.960 -0.004 0.000 0.311 139 G HA3 0.440 4.397 3.960 -0.004 0.000 0.311 139 G C 0.186 175.456 174.900 0.616 0.000 1.298 139 G CA -0.816 44.635 45.100 0.586 0.000 0.973 139 G HN 0.545 nan 8.290 nan 0.000 0.487 140 R N 0.061 120.816 120.500 0.425 0.000 2.096 140 R HA 0.027 4.364 4.340 -0.004 0.000 0.235 140 R C 1.870 178.276 176.300 0.177 0.000 1.127 140 R CA 1.957 58.069 56.100 0.019 0.000 0.968 140 R CB -0.241 30.037 30.300 -0.037 0.000 0.861 140 R HN 0.695 nan 8.270 nan 0.000 0.440 141 T N -3.253 111.473 114.554 0.287 0.000 2.870 141 T HA 0.328 4.676 4.350 -0.004 0.000 0.277 141 T C 0.472 175.319 174.700 0.244 0.000 1.000 141 T CA -0.874 61.396 62.100 0.282 0.000 0.982 141 T CB 1.233 70.179 68.868 0.130 0.000 1.249 141 T HN -0.049 nan 8.240 nan 0.000 0.589 142 K N 0.410 120.754 120.400 -0.093 0.000 2.522 142 K HA 0.213 4.531 4.320 -0.004 0.000 0.194 142 K C 0.046 176.625 176.600 -0.036 0.000 1.026 142 K CA 0.390 56.535 56.287 -0.237 0.000 1.119 142 K CB 0.068 32.309 32.500 -0.431 0.000 0.856 142 K HN 0.556 nan 8.250 nan 0.000 0.513 143 E N 0.479 120.707 120.200 0.048 0.000 2.372 143 E HA 0.394 4.741 4.350 -0.004 0.000 0.279 143 E C -1.216 175.450 176.600 0.110 0.000 0.946 143 E CA -0.567 55.875 56.400 0.070 0.000 0.769 143 E CB 2.224 31.947 29.700 0.038 0.000 1.230 143 E HN -0.065 nan 8.360 nan 0.000 0.442 144 L N 0.910 122.201 121.223 0.113 0.000 2.333 144 L HA 0.682 5.020 4.340 -0.004 0.000 0.263 144 L C -0.164 176.758 176.870 0.087 0.000 1.014 144 L CA -1.259 53.655 54.840 0.124 0.000 0.820 144 L CB 1.820 43.964 42.059 0.142 0.000 1.352 144 L HN 0.633 nan 8.230 nan 0.000 0.421 145 A N 0.715 123.583 122.820 0.081 0.000 2.548 145 A HA 0.063 4.380 4.320 -0.004 0.000 0.247 145 A C 1.401 179.008 177.584 0.039 0.000 1.067 145 A CA 0.708 52.778 52.037 0.054 0.000 0.757 145 A CB 0.464 19.495 19.000 0.052 0.000 0.996 145 A HN 0.879 nan 8.150 nan 0.000 0.504 146 S N 1.733 117.447 115.700 0.023 0.000 2.400 146 S HA -0.255 4.213 4.470 -0.004 0.000 0.234 146 S C 1.613 176.224 174.600 0.018 0.000 1.049 146 S CA 2.385 60.589 58.200 0.007 0.000 1.039 146 S CB -0.406 62.790 63.200 -0.007 0.000 0.856 146 S HN 0.821 nan 8.310 nan 0.000 0.465 147 E N 0.227 120.439 120.200 0.019 0.000 2.072 147 E HA -0.059 4.289 4.350 -0.004 0.000 0.191 147 E C 2.166 178.775 176.600 0.015 0.000 0.985 147 E CA 1.298 57.708 56.400 0.016 0.000 0.801 147 E CB -0.247 29.459 29.700 0.009 0.000 0.750 147 E HN 0.518 nan 8.360 nan 0.000 0.452 148 L N 1.022 122.244 121.223 -0.003 0.000 2.083 148 L HA -0.208 4.129 4.340 -0.004 0.000 0.209 148 L C 2.290 179.198 176.870 0.063 0.000 1.083 148 L CA 1.264 56.071 54.840 -0.054 0.000 0.752 148 L CB -0.294 41.699 42.059 -0.111 0.000 0.899 148 L HN 0.058 nan 8.230 nan 0.000 0.433 149 K N 0.089 120.574 120.400 0.142 0.000 2.001 149 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 149 K C 1.975 178.783 176.600 0.347 0.000 1.048 149 K CA 1.352 57.837 56.287 0.328 0.000 0.932 149 K CB -0.196 32.463 32.500 0.264 0.000 0.715 149 K HN 0.295 nan 8.250 nan 0.000 0.437 150 E N 0.953 121.258 120.200 0.175 0.000 2.097 150 E HA -0.200 4.148 4.350 -0.004 0.000 0.196 150 E C 1.844 178.531 176.600 0.145 0.000 1.000 150 E CA 1.145 57.627 56.400 0.136 0.000 0.804 150 E CB -0.138 29.602 29.700 0.067 0.000 0.740 150 E HN 0.266 nan 8.360 nan 0.000 0.454 151 N N 0.392 119.168 118.700 0.126 0.000 2.166 151 N HA -0.159 4.579 4.740 -0.004 0.000 0.186 151 N C 1.554 177.177 175.510 0.189 0.000 1.019 151 N CA 0.808 53.924 53.050 0.109 0.000 0.856 151 N CB -0.388 38.119 38.487 0.032 0.000 0.993 151 N HN 0.192 nan 8.380 nan 0.000 0.426 152 F N 1.460 121.471 119.950 0.102 0.000 2.186 152 F HA -0.014 4.510 4.527 -0.004 0.000 0.299 152 F C 1.998 177.927 175.800 0.214 0.000 1.090 152 F CA 0.959 59.055 58.000 0.160 0.000 1.307 152 F CB -0.043 39.038 39.000 0.135 0.000 1.019 152 F HN -0.087 nan 8.300 nan 0.000 0.489 153 I N 0.372 121.004 120.570 0.103 0.000 2.252 153 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 153 I C 2.445 178.545 176.117 -0.028 0.000 1.102 153 I CA 1.164 62.459 61.300 -0.008 0.000 1.385 153 I CB -0.548 37.542 38.000 0.150 0.000 1.064 153 I HN 0.087 nan 8.210 nan 0.000 0.414 154 R N 0.238 120.766 120.500 0.047 0.000 2.073 154 R HA -0.196 4.142 4.340 -0.004 0.000 0.234 154 R C 2.382 178.708 176.300 0.044 0.000 1.134 154 R CA 1.668 57.795 56.100 0.045 0.000 0.952 154 R CB -0.671 29.672 30.300 0.072 0.000 0.850 154 R HN 0.235 nan 8.270 nan 0.000 0.433 155 F N 1.890 121.794 119.950 -0.077 0.000 2.134 155 F HA -0.180 4.345 4.527 -0.004 0.000 0.299 155 F C 2.261 177.991 175.800 -0.116 0.000 1.097 155 F CA 1.374 59.327 58.000 -0.079 0.000 1.264 155 F CB -0.277 38.693 39.000 -0.049 0.000 1.001 155 F HN -0.134 nan 8.300 nan 0.000 0.479 156 S N 0.305 115.840 115.700 -0.275 0.000 2.359 156 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 156 S C 1.951 176.421 174.600 -0.216 0.000 1.035 156 S CA 1.623 59.620 58.200 -0.339 0.000 1.018 156 S CB -0.312 62.636 63.200 -0.420 0.000 0.876 156 S HN 0.398 nan 8.310 nan 0.000 0.448 157 K N 1.378 121.690 120.400 -0.146 0.000 2.057 157 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 157 K C 2.504 179.038 176.600 -0.110 0.000 1.050 157 K CA 1.464 57.698 56.287 -0.088 0.000 0.935 157 K CB -0.331 32.143 32.500 -0.043 0.000 0.715 157 K HN 0.475 nan 8.250 nan 0.000 0.439 158 S N 1.031 116.643 115.700 -0.147 0.000 2.469 158 S HA -0.083 4.384 4.470 -0.004 0.000 0.238 158 S C 1.624 176.095 174.600 -0.215 0.000 0.998 158 S CA 0.851 58.959 58.200 -0.153 0.000 0.957 158 S CB -0.295 62.828 63.200 -0.129 0.000 0.764 158 S HN 0.226 nan 8.310 nan 0.000 0.514 159 L N 0.678 121.736 121.223 -0.274 0.000 2.628 159 L HA 0.377 4.715 4.340 -0.004 0.000 0.229 159 L C 1.657 178.475 176.870 -0.088 0.000 1.137 159 L CA 0.279 54.975 54.840 -0.240 0.000 0.909 159 L CB -0.240 41.651 42.059 -0.280 0.000 1.137 159 L HN 0.584 nan 8.230 nan 0.000 0.470 160 G N 0.579 109.339 108.800 -0.066 0.000 2.141 160 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.231 160 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.231 160 G C 0.013 174.913 174.900 0.000 0.000 0.984 160 G CA -0.410 44.679 45.100 -0.018 0.000 0.660 160 G HN 0.203 nan 8.290 nan 0.000 0.525 161 L N 2.547 123.762 121.223 -0.012 0.000 2.262 161 L HA 0.425 4.763 4.340 -0.004 0.000 0.288 161 L C -1.444 175.423 176.870 -0.005 0.000 1.035 161 L CA -2.148 52.667 54.840 -0.041 0.000 0.820 161 L CB 1.486 43.515 42.059 -0.050 0.000 1.204 161 L HN -0.011 nan 8.230 nan 0.000 0.424 162 P HA 0.031 nan 4.420 nan 0.000 0.274 162 P C 0.316 177.674 177.300 0.097 0.000 1.256 162 P CA -0.388 62.756 63.100 0.073 0.000 0.795 162 P CB 1.167 32.927 31.700 0.101 0.000 1.038 163 E N 0.803 121.048 120.200 0.075 0.000 2.209 163 E HA -0.220 4.128 4.350 -0.004 0.000 0.196 163 E C 1.547 178.197 176.600 0.083 0.000 0.993 163 E CA 1.244 57.694 56.400 0.083 0.000 0.819 163 E CB -0.270 29.474 29.700 0.073 0.000 0.745 163 E HN 0.419 nan 8.360 nan 0.000 0.477 164 N N -0.320 118.415 118.700 0.058 0.000 2.571 164 N HA -0.171 4.566 4.740 -0.004 0.000 0.189 164 N C 0.528 175.974 175.510 -0.106 0.000 1.154 164 N CA 0.786 53.826 53.050 -0.018 0.000 0.907 164 N CB -0.111 38.339 38.487 -0.061 0.000 0.977 164 N HN 0.326 nan 8.380 nan 0.000 0.449 165 H N 0.002 119.075 119.070 0.004 0.000 2.487 165 H HA 0.400 4.954 4.556 -0.004 0.000 0.290 165 H C -0.211 175.107 175.328 -0.016 0.000 1.081 165 H CA -0.161 55.874 56.048 -0.022 0.000 1.116 165 H CB 0.739 30.471 29.762 -0.050 0.000 1.560 165 H HN 0.190 nan 8.280 nan 0.000 0.548 166 I N 1.574 122.203 120.570 0.099 0.000 2.466 166 I HA 0.236 4.403 4.170 -0.004 0.000 0.289 166 I C -0.286 175.909 176.117 0.130 0.000 1.026 166 I CA -1.106 60.256 61.300 0.103 0.000 1.078 166 I CB 2.438 40.520 38.000 0.137 0.000 1.249 166 I HN -0.207 nan 8.210 nan 0.000 0.429 167 V N 2.008 121.960 119.914 0.065 0.000 2.962 167 V HA 0.623 4.741 4.120 -0.004 0.000 0.313 167 V C -1.382 174.680 176.094 -0.054 0.000 1.099 167 V CA -0.727 61.637 62.300 0.107 0.000 0.971 167 V CB 2.287 34.156 31.823 0.076 0.000 1.028 167 V HN 0.479 nan 8.190 nan 0.000 0.430 168 F N 2.359 122.368 119.950 0.099 0.000 2.434 168 F HA 0.649 5.174 4.527 -0.004 0.000 0.367 168 F C -2.257 173.580 175.800 0.062 0.000 1.093 168 F CA -2.193 55.853 58.000 0.077 0.000 1.085 168 F CB 1.425 40.466 39.000 0.068 0.000 1.322 168 F HN 0.362 nan 8.300 nan 0.000 0.452 169 P HA -0.049 nan 4.420 nan 0.000 0.263 169 P C -0.370 177.000 177.300 0.117 0.000 1.175 169 P CA 0.070 63.246 63.100 0.126 0.000 0.761 169 P CB 0.559 32.341 31.700 0.136 0.000 0.794 170 V N 6.910 126.878 119.914 0.090 0.000 2.508 170 V HA 0.113 4.231 4.120 -0.004 0.000 0.281 170 V C -1.862 174.253 176.094 0.034 0.000 1.041 170 V CA -1.331 61.005 62.300 0.060 0.000 1.016 170 V CB 0.512 32.361 31.823 0.044 0.000 0.984 170 V HN 0.555 nan 8.190 nan 0.000 0.478 171 P HA 0.211 nan 4.420 nan 0.000 0.267 171 P C -0.419 176.860 177.300 -0.035 0.000 1.205 171 P CA 0.288 63.364 63.100 -0.041 0.000 0.765 171 P CB 0.301 31.962 31.700 -0.065 0.000 0.828 172 I N -0.827 119.718 120.570 -0.042 0.000 2.846 172 I HA 0.526 4.694 4.170 -0.004 0.000 0.307 172 I C -0.102 175.993 176.117 -0.037 0.000 1.053 172 I CA -0.797 60.488 61.300 -0.024 0.000 1.050 172 I CB 2.485 40.485 38.000 -0.000 0.000 1.239 172 I HN -0.038 nan 8.210 nan 0.000 0.439 173 D N 2.312 122.700 120.400 -0.021 0.000 2.368 173 D HA 0.163 4.800 4.640 -0.004 0.000 0.218 173 D C -0.191 176.112 176.300 0.004 0.000 1.112 173 D CA 0.464 54.454 54.000 -0.017 0.000 0.834 173 D CB 0.545 41.336 40.800 -0.015 0.000 0.953 173 D HN 0.573 nan 8.370 nan 0.000 0.505 174 Q N -1.160 118.647 119.800 0.011 0.000 2.345 174 Q HA 0.367 4.705 4.340 -0.004 0.000 0.268 174 Q C 0.506 176.527 176.000 0.034 0.000 1.054 174 Q CA -0.639 55.178 55.803 0.023 0.000 0.835 174 Q CB 2.731 31.481 28.738 0.019 0.000 1.339 174 Q HN 0.037 nan 8.270 nan 0.000 0.447 175 c N 0.101 118.729 118.600 0.046 0.000 5.686 175 c HA -0.226 4.341 4.570 -0.004 0.000 0.316 175 c C 1.412 175.529 174.090 0.045 0.000 2.313 175 c CA 1.372 57.732 56.329 0.051 0.000 2.097 175 c CB -2.171 40.353 42.510 0.022 0.000 3.050 175 c HN 0.935 nan 8.230 nan 0.000 0.360 176 I N -2.305 118.310 120.570 0.075 0.000 3.941 176 I HA 0.375 4.543 4.170 -0.004 0.000 0.335 176 I C 0.037 176.279 176.117 0.208 0.000 1.402 176 I CA 0.083 61.468 61.300 0.141 0.000 1.112 176 I CB -0.109 38.035 38.000 0.240 0.000 1.043 176 I HN 0.192 nan 8.210 nan 0.000 0.395 177 D N 0.000 120.476 120.400 0.127 0.000 6.856 177 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 177 D CA 0.000 54.072 54.000 0.120 0.000 0.868 177 D CB 0.000 40.849 40.800 0.081 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683