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 2p2c_1_C DATA FIRST_RESID 8 DATA SEQUENCE CLQVKPCTPE FYQTHFQLAY RLQSRPRGLA LVLSNVHFTG EKELEFRSGG DATA SEQUENCE DVDHSTLVTL FKLLGYDVHV LCDQTAQEMQ EKLQNFAQLP AHRVTDSCIV DATA SEQUENCE ALLSHGVEGA IYGVDGKLLQ LQEVFQLFDN ANCPSLQNKP KMFFIQACRG DATA SEQUENCE DETDRGVDQQ D 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.970 174.990 -0.033 0.000 1.270 8 C CA 0.000 59.002 59.018 -0.026 0.000 1.963 8 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 9 L N 2.942 124.141 121.223 -0.041 0.000 2.466 9 L HA 0.663 5.005 4.340 0.004 0.000 0.248 9 L C 0.338 177.179 176.870 -0.049 0.000 1.240 9 L CA 0.336 55.145 54.840 -0.051 0.000 1.180 9 L CB -0.640 41.378 42.059 -0.068 0.000 1.413 9 L HN 0.379 nan 8.230 nan 0.000 0.406 10 Q N 1.220 120.996 119.800 -0.039 0.000 2.841 10 Q HA 0.409 4.752 4.340 0.004 0.000 0.198 10 Q C -0.421 175.556 176.000 -0.038 0.000 1.135 10 Q CA 0.590 56.373 55.803 -0.033 0.000 1.167 10 Q CB 0.793 29.514 28.738 -0.027 0.000 1.288 10 Q HN 0.443 nan 8.270 nan 0.000 0.670 11 V N 0.252 120.147 119.914 -0.031 0.000 2.637 11 V HA 0.210 4.333 4.120 0.004 0.000 0.274 11 V C -1.394 174.683 176.094 -0.029 0.000 1.004 11 V CA -0.678 61.603 62.300 -0.033 0.000 0.894 11 V CB 0.931 32.738 31.823 -0.026 0.000 1.046 11 V HN 0.621 nan 8.190 nan 0.000 0.467 12 K N 7.374 127.752 120.400 -0.036 0.000 2.504 12 K HA 0.164 4.487 4.320 0.004 0.000 0.278 12 K C -1.843 174.730 176.600 -0.044 0.000 1.025 12 K CA -0.366 55.897 56.287 -0.041 0.000 1.093 12 K CB 0.335 32.804 32.500 -0.051 0.000 0.873 12 K HN 0.636 nan 8.250 nan 0.000 0.483 13 P HA 0.146 nan 4.420 nan 0.000 0.277 13 P C -0.577 176.691 177.300 -0.053 0.000 1.271 13 P CA -0.719 62.363 63.100 -0.031 0.000 0.795 13 P CB 0.596 32.285 31.700 -0.018 0.000 1.101 14 C N -2.204 117.075 119.300 -0.035 0.000 2.329 14 C HA 0.555 5.017 4.460 0.004 0.000 0.329 14 C C 0.800 175.813 174.990 0.038 0.000 1.275 14 C CA -0.680 58.309 59.018 -0.049 0.000 1.726 14 C CB -0.034 27.694 27.740 -0.020 0.000 2.291 14 C HN 0.679 nan 8.230 nan 0.000 0.514 15 T N 3.710 118.294 114.554 0.051 0.000 2.940 15 T HA 0.187 4.539 4.350 0.004 0.000 0.309 15 T C -1.149 173.654 174.700 0.172 0.000 1.056 15 T CA -0.197 61.963 62.100 0.099 0.000 1.137 15 T CB 0.399 69.331 68.868 0.106 0.000 0.976 15 T HN 0.700 nan 8.240 nan 0.000 0.547 16 P HA -0.048 nan 4.420 nan 0.000 0.223 16 P C 1.215 178.609 177.300 0.157 0.000 1.144 16 P CA 0.823 63.999 63.100 0.127 0.000 0.783 16 P CB 0.198 31.935 31.700 0.062 0.000 0.771 17 E N -1.790 118.507 120.200 0.162 0.000 2.112 17 E HA -0.135 4.218 4.350 0.004 0.000 0.190 17 E C 1.783 178.494 176.600 0.184 0.000 0.979 17 E CA 0.753 57.234 56.400 0.135 0.000 0.814 17 E CB -0.667 29.105 29.700 0.120 0.000 0.762 17 E HN 0.274 nan 8.360 nan 0.000 0.460 18 F N 1.260 121.304 119.950 0.157 0.000 2.043 18 F HA -0.308 4.221 4.527 0.003 0.000 0.297 18 F C 2.458 178.450 175.800 0.320 0.000 1.121 18 F CA 1.854 60.031 58.000 0.294 0.000 1.199 18 F CB -0.570 38.579 39.000 0.248 0.000 0.968 18 F HN 0.018 nan 8.300 nan 0.000 0.478 19 Y N 0.604 121.099 120.300 0.324 0.000 2.274 19 Y HA -0.214 4.338 4.550 0.005 0.000 0.290 19 Y C 2.289 178.183 175.900 -0.009 0.000 1.145 19 Y CA 1.533 59.739 58.100 0.176 0.000 1.203 19 Y CB -0.413 38.104 38.460 0.095 0.000 0.984 19 Y HN 0.101 nan 8.280 nan 0.000 0.533 20 Q N -0.572 119.233 119.800 0.007 0.000 2.369 20 Q HA -0.083 4.259 4.340 0.004 0.000 0.206 20 Q C 1.987 177.945 176.000 -0.070 0.000 0.963 20 Q CA 1.648 57.371 55.803 -0.133 0.000 0.894 20 Q CB -0.380 28.345 28.738 -0.022 0.000 0.965 20 Q HN 0.697 nan 8.270 nan 0.000 0.475 21 T N -5.178 109.294 114.554 -0.137 0.000 2.985 21 T HA 0.117 4.470 4.350 0.004 0.000 0.254 21 T C 1.014 175.404 174.700 -0.517 0.000 1.021 21 T CA 0.137 62.055 62.100 -0.304 0.000 0.957 21 T CB 0.035 68.640 68.868 -0.438 0.000 1.047 21 T HN 0.247 nan 8.240 nan 0.000 0.511 22 H N -0.116 118.849 119.070 -0.174 0.000 2.800 22 H HA 0.303 4.860 4.556 0.003 0.000 0.257 22 H C 1.525 176.781 175.328 -0.120 0.000 0.967 22 H CA 0.335 56.249 56.048 -0.222 0.000 1.192 22 H CB -0.034 29.455 29.762 -0.455 0.000 1.441 22 H HN 0.346 nan 8.280 nan 0.000 0.461 23 F N 2.131 121.866 119.950 -0.358 0.000 2.225 23 F HA -0.256 4.272 4.527 0.003 0.000 0.302 23 F C 1.663 177.336 175.800 -0.213 0.000 1.068 23 F CA 1.290 59.047 58.000 -0.404 0.000 1.327 23 F CB -0.920 37.424 39.000 -1.093 0.000 1.043 23 F HN 0.109 nan 8.300 nan 0.000 0.506 24 Q N 0.529 119.757 119.800 -0.954 0.000 2.002 24 Q HA -0.096 4.246 4.340 0.004 0.000 0.204 24 Q C 0.614 176.373 176.000 -0.402 0.000 0.988 24 Q CA 1.243 56.534 55.803 -0.853 0.000 0.843 24 Q CB -0.345 28.030 28.738 -0.605 0.000 0.908 24 Q HN 0.324 nan 8.270 nan 0.000 0.420 25 L N 0.276 121.353 121.223 -0.244 0.000 2.598 25 L HA 0.558 4.901 4.340 0.004 0.000 0.241 25 L C -0.597 176.230 176.870 -0.072 0.000 1.244 25 L CA -0.190 54.564 54.840 -0.144 0.000 1.198 25 L CB -0.467 41.533 42.059 -0.098 0.000 1.448 25 L HN 0.059 nan 8.230 nan 0.000 0.406 26 A N 0.730 123.507 122.820 -0.071 0.000 2.521 26 A HA 0.408 4.730 4.320 0.004 0.000 0.298 26 A C -0.979 176.665 177.584 0.099 0.000 1.044 26 A CA -0.702 51.364 52.037 0.049 0.000 0.911 26 A CB 0.102 19.170 19.000 0.113 0.000 1.376 26 A HN 0.270 nan 8.150 nan 0.000 0.392 27 Y N 2.621 122.950 120.300 0.048 0.000 2.914 27 Y HA -0.146 4.406 4.550 0.003 0.000 0.381 27 Y C 1.402 177.359 175.900 0.096 0.000 1.223 27 Y CA 0.967 59.104 58.100 0.062 0.000 1.612 27 Y CB 0.247 38.750 38.460 0.071 0.000 1.092 27 Y HN 0.547 nan 8.280 nan 0.000 0.549 28 R N 4.553 125.177 120.500 0.207 0.000 2.513 28 R HA -0.001 4.342 4.340 0.004 0.000 0.333 28 R C 0.073 176.504 176.300 0.219 0.000 0.925 28 R CA 0.230 56.456 56.100 0.211 0.000 1.072 28 R CB -0.190 30.206 30.300 0.161 0.000 0.914 28 R HN 0.772 nan 8.270 nan 0.000 0.408 29 L N 4.052 125.414 121.223 0.232 0.000 3.186 29 L HA 0.128 4.470 4.340 0.004 0.000 0.317 29 L C 0.646 177.594 176.870 0.131 0.000 1.296 29 L CA 0.071 55.015 54.840 0.173 0.000 0.870 29 L CB 0.279 42.451 42.059 0.188 0.000 1.302 29 L HN 0.563 nan 8.230 nan 0.000 0.590 30 Q N -1.147 118.726 119.800 0.122 0.000 2.189 30 Q HA 0.270 4.612 4.340 0.004 0.000 0.221 30 Q C 0.253 176.257 176.000 0.006 0.000 0.848 30 Q CA -0.297 55.537 55.803 0.052 0.000 1.007 30 Q CB 0.438 29.193 28.738 0.028 0.000 1.116 30 Q HN 0.431 nan 8.270 nan 0.000 0.481 31 S N 0.881 116.583 115.700 0.004 0.000 2.617 31 S HA 0.457 4.929 4.470 0.004 0.000 0.269 31 S C -0.152 174.417 174.600 -0.052 0.000 1.292 31 S CA -0.804 57.387 58.200 -0.016 0.000 1.010 31 S CB 1.210 64.406 63.200 -0.007 0.000 0.944 31 S HN 0.410 nan 8.310 nan 0.000 0.536 32 R N 1.526 121.999 120.500 -0.044 0.000 2.435 32 R HA 0.439 4.781 4.340 0.004 0.000 0.308 32 R C -2.629 173.647 176.300 -0.040 0.000 0.975 32 R CA -1.493 54.576 56.100 -0.052 0.000 0.867 32 R CB 1.202 31.480 30.300 -0.038 0.000 1.171 32 R HN 0.563 nan 8.270 nan 0.000 0.470 33 P HA 0.138 nan 4.420 nan 0.000 0.272 33 P C 0.202 177.397 177.300 -0.175 0.000 1.254 33 P CA -0.480 62.562 63.100 -0.096 0.000 0.795 33 P CB 0.784 32.448 31.700 -0.061 0.000 1.022 34 R N -0.452 119.830 120.500 -0.364 0.000 2.313 34 R HA 0.358 4.700 4.340 0.004 0.000 0.199 34 R C 0.611 176.581 176.300 -0.551 0.000 0.958 34 R CA 0.506 56.315 56.100 -0.485 0.000 1.047 34 R CB -0.246 29.654 30.300 -0.667 0.000 0.955 34 R HN 0.780 nan 8.270 nan 0.000 0.481 35 G N -0.676 107.890 108.800 -0.390 0.000 2.351 35 G HA2 -0.023 3.940 3.960 0.004 0.000 0.353 35 G HA3 -0.023 3.940 3.960 0.004 0.000 0.353 35 G C -1.500 173.476 174.900 0.127 0.000 1.358 35 G CA -1.105 43.956 45.100 -0.065 0.000 0.995 35 G HN -0.020 nan 8.290 nan 0.000 0.611 36 L N 0.362 121.739 121.223 0.257 0.000 2.334 36 L HA 0.724 5.067 4.340 0.004 0.000 0.277 36 L C 0.767 177.903 176.870 0.443 0.000 1.075 36 L CA -0.637 54.384 54.840 0.301 0.000 0.804 36 L CB 1.591 43.692 42.059 0.070 0.000 1.174 36 L HN 1.048 nan 8.230 nan 0.000 0.438 37 A N 3.561 126.565 122.820 0.306 0.000 2.355 37 A HA 0.733 5.055 4.320 0.004 0.000 0.317 37 A C -1.314 176.151 177.584 -0.199 0.000 1.094 37 A CA -0.456 51.557 52.037 -0.039 0.000 0.764 37 A CB 1.687 20.528 19.000 -0.265 0.000 1.230 37 A HN 0.511 nan 8.150 nan 0.000 0.448 38 L N 3.057 123.969 121.223 -0.519 0.000 2.333 38 L HA 0.691 5.033 4.340 0.004 0.000 0.280 38 L C -0.911 175.777 176.870 -0.302 0.000 1.004 38 L CA -0.184 54.275 54.840 -0.635 0.000 0.820 38 L CB 2.034 43.289 42.059 -1.339 0.000 1.247 38 L HN 0.354 nan 8.230 nan 0.000 0.416 39 V N 6.629 126.488 119.914 -0.091 0.000 2.435 39 V HA 0.256 4.378 4.120 0.004 0.000 0.263 39 V C 0.277 176.459 176.094 0.147 0.000 1.087 39 V CA -0.465 61.877 62.300 0.069 0.000 1.253 39 V CB 0.457 32.360 31.823 0.134 0.000 1.462 39 V HN 0.705 nan 8.190 nan 0.000 0.547 40 L N 3.465 124.712 121.223 0.040 0.000 2.477 40 L HA 0.379 4.721 4.340 0.004 0.000 0.272 40 L C 0.333 177.236 176.870 0.054 0.000 1.157 40 L CA 0.590 55.452 54.840 0.037 0.000 0.889 40 L CB 0.824 42.887 42.059 0.006 0.000 1.158 40 L HN 0.662 nan 8.230 nan 0.000 0.473 41 S N 3.196 118.895 115.700 -0.002 0.000 2.776 41 S HA 0.496 4.968 4.470 0.004 0.000 0.284 41 S C -0.935 173.634 174.600 -0.051 0.000 1.160 41 S CA -1.163 57.030 58.200 -0.012 0.000 1.051 41 S CB 1.138 64.335 63.200 -0.006 0.000 1.037 41 S HN 0.623 nan 8.310 nan 0.000 0.485 42 N N 1.896 120.607 118.700 0.019 0.000 2.524 42 N HA 0.531 5.273 4.740 0.004 0.000 0.283 42 N C 0.526 176.061 175.510 0.042 0.000 1.142 42 N CA -0.711 52.324 53.050 -0.025 0.000 0.984 42 N CB 1.543 40.027 38.487 -0.006 0.000 1.155 42 N HN 0.486 nan 8.380 nan 0.000 0.467 43 V N 0.146 120.028 119.914 -0.054 0.000 3.294 43 V HA 0.098 4.220 4.120 0.004 0.000 0.255 43 V C -0.601 175.518 176.094 0.041 0.000 1.528 43 V CA 0.303 62.622 62.300 0.031 0.000 1.086 43 V CB -0.287 31.476 31.823 -0.099 0.000 0.906 43 V HN 0.582 nan 8.190 nan 0.000 0.433 44 H N 0.000 119.042 119.070 -0.047 0.000 2.466 44 H HA 0.694 5.252 4.556 0.004 0.000 0.338 44 H C -1.447 173.671 175.328 -0.351 0.000 1.091 44 H CA -0.568 55.509 56.048 0.048 0.000 1.207 44 H CB 1.042 30.803 29.762 -0.002 0.000 1.466 44 H HN 0.120 nan 8.280 nan 0.000 0.493 45 F N 1.454 121.525 119.950 0.202 0.000 2.460 45 F HA 0.285 4.814 4.527 0.004 0.000 0.341 45 F C 1.080 176.918 175.800 0.062 0.000 1.130 45 F CA -0.842 57.222 58.000 0.108 0.000 0.962 45 F CB 1.480 40.517 39.000 0.061 0.000 1.171 45 F HN 0.631 nan 8.300 nan 0.000 0.436 46 T N 0.257 114.888 114.554 0.127 0.000 3.685 46 T HA 0.661 5.014 4.350 0.004 0.000 0.215 46 T C 1.308 176.051 174.700 0.070 0.000 0.797 46 T CA 0.222 62.367 62.100 0.076 0.000 1.962 46 T CB -0.620 68.265 68.868 0.029 0.000 2.541 46 T HN 0.952 nan 8.240 nan 0.000 0.359 47 G N 1.040 109.867 108.800 0.045 0.000 2.522 47 G HA2 -0.323 3.640 3.960 0.004 0.000 0.436 47 G HA3 -0.323 3.640 3.960 0.004 0.000 0.436 47 G C -0.043 174.874 174.900 0.028 0.000 1.353 47 G CA 0.490 45.613 45.100 0.038 0.000 0.917 47 G HN 1.161 nan 8.290 nan 0.000 0.527 48 E N 0.037 120.249 120.200 0.019 0.000 2.694 48 E HA 0.087 4.439 4.350 0.004 0.000 0.250 48 E C 0.325 176.918 176.600 -0.011 0.000 0.963 48 E CA 0.160 56.562 56.400 0.003 0.000 0.949 48 E CB 0.219 29.919 29.700 -0.001 0.000 0.911 48 E HN 0.381 nan 8.360 nan 0.000 0.500 49 K N 4.317 124.711 120.400 -0.011 0.000 2.349 49 K HA -0.011 4.311 4.320 0.004 0.000 0.289 49 K C 0.327 176.895 176.600 -0.053 0.000 1.064 49 K CA 0.488 56.764 56.287 -0.018 0.000 0.947 49 K CB 0.423 32.920 32.500 -0.006 0.000 1.007 49 K HN 0.670 nan 8.250 nan 0.000 0.478 50 E N 3.835 123.978 120.200 -0.095 0.000 2.895 50 E HA 0.002 4.354 4.350 0.004 0.000 0.254 50 E C -0.232 176.231 176.600 -0.229 0.000 1.139 50 E CA -0.200 56.110 56.400 -0.150 0.000 1.832 50 E CB -0.223 29.365 29.700 -0.186 0.000 2.683 50 E HN 0.312 nan 8.360 nan 0.000 1.040 51 L N 3.290 124.312 121.223 -0.335 0.000 2.410 51 L HA 0.210 4.552 4.340 0.004 0.000 0.273 51 L C 1.226 177.910 176.870 -0.309 0.000 1.144 51 L CA -0.043 54.462 54.840 -0.558 0.000 0.863 51 L CB 0.421 41.944 42.059 -0.893 0.000 1.140 51 L HN 0.212 nan 8.230 nan 0.000 0.463 52 E N 2.801 122.828 120.200 -0.287 0.000 4.193 52 E HA -0.113 4.239 4.350 0.004 0.000 0.554 52 E C -0.487 176.240 176.600 0.211 0.000 0.728 52 E CA 1.310 57.705 56.400 -0.008 0.000 3.698 52 E CB 0.127 29.841 29.700 0.024 0.000 1.176 52 E HN 0.472 nan 8.360 nan 0.000 0.360 53 F N -0.066 119.953 119.950 0.115 0.000 3.395 53 F HA 0.295 4.825 4.527 0.004 0.000 0.382 53 F C -1.214 174.642 175.800 0.093 0.000 1.264 53 F CA -0.627 57.463 58.000 0.149 0.000 1.277 53 F CB 0.548 39.590 39.000 0.071 0.000 1.780 53 F HN -0.007 nan 8.300 nan 0.000 0.691 54 R N 3.765 124.059 120.500 -0.342 0.000 3.346 54 R HA 0.083 4.425 4.340 0.004 0.000 0.279 54 R C 0.360 176.131 176.300 -0.881 0.000 1.205 54 R CA 0.754 56.541 56.100 -0.520 0.000 0.957 54 R CB -0.541 29.561 30.300 -0.329 0.000 1.058 54 R HN 0.655 nan 8.270 nan 0.000 0.460 55 S N 0.533 115.646 115.700 -0.979 0.000 2.549 55 S HA 0.358 4.830 4.470 0.004 0.000 0.279 55 S C 1.397 175.802 174.600 -0.326 0.000 1.321 55 S CA -0.183 57.563 58.200 -0.756 0.000 1.054 55 S CB 1.694 64.669 63.200 -0.375 0.000 0.899 55 S HN 0.765 nan 8.310 nan 0.000 0.497 56 G N 2.257 110.947 108.800 -0.183 0.000 2.179 56 G HA2 -0.221 3.741 3.960 0.004 0.000 0.260 56 G HA3 -0.221 3.741 3.960 0.004 0.000 0.260 56 G C 0.943 175.787 174.900 -0.093 0.000 0.977 56 G CA 0.261 45.304 45.100 -0.096 0.000 0.641 56 G HN 1.464 nan 8.290 nan 0.000 0.533 57 G N 0.046 108.756 108.800 -0.149 0.000 2.509 57 G HA2 0.133 4.095 3.960 0.004 0.000 0.218 57 G HA3 0.133 4.095 3.960 0.004 0.000 0.218 57 G C 1.069 175.963 174.900 -0.009 0.000 1.124 57 G CA 1.648 46.688 45.100 -0.100 0.000 0.776 57 G HN 0.542 nan 8.290 nan 0.000 0.547 58 D N -0.289 120.118 120.400 0.011 0.000 2.213 58 D HA 0.010 4.652 4.640 0.004 0.000 0.205 58 D C 2.583 178.933 176.300 0.083 0.000 0.961 58 D CA 0.194 54.241 54.000 0.079 0.000 0.853 58 D CB 0.181 41.033 40.800 0.087 0.000 0.967 58 D HN 0.191 nan 8.370 nan 0.000 0.496 59 V N 1.159 121.092 119.914 0.032 0.000 2.323 59 V HA -0.196 3.926 4.120 0.004 0.000 0.244 59 V C 1.642 177.734 176.094 -0.004 0.000 1.041 59 V CA 1.620 63.925 62.300 0.008 0.000 1.025 59 V CB -0.401 31.415 31.823 -0.012 0.000 0.656 59 V HN 0.106 nan 8.190 nan 0.000 0.451 60 D N -0.617 119.782 120.400 -0.002 0.000 2.092 60 D HA -0.224 4.418 4.640 0.004 0.000 0.193 60 D C 2.072 178.379 176.300 0.011 0.000 0.994 60 D CA 1.983 55.975 54.000 -0.013 0.000 0.828 60 D CB -0.446 40.351 40.800 -0.006 0.000 0.963 60 D HN 0.600 nan 8.370 nan 0.000 0.450 61 H N 0.426 119.478 119.070 -0.030 0.000 2.319 61 H HA -0.069 4.490 4.556 0.004 0.000 0.297 61 H C 2.022 177.338 175.328 -0.019 0.000 1.097 61 H CA 2.196 58.238 56.048 -0.010 0.000 1.285 61 H CB -0.181 29.587 29.762 0.009 0.000 1.368 61 H HN -0.062 nan 8.280 nan 0.000 0.495 62 S N -0.885 114.772 115.700 -0.072 0.000 2.345 62 S HA -0.157 4.315 4.470 0.004 0.000 0.220 62 S C 2.175 176.682 174.600 -0.155 0.000 1.031 62 S CA 1.520 59.642 58.200 -0.130 0.000 0.996 62 S CB -0.438 62.739 63.200 -0.038 0.000 0.882 62 S HN 0.615 nan 8.310 nan 0.000 0.445 63 T N 2.947 117.422 114.554 -0.130 0.000 2.685 63 T HA -0.096 4.256 4.350 0.004 0.000 0.268 63 T C 1.708 176.244 174.700 -0.273 0.000 1.034 63 T CA 1.166 63.165 62.100 -0.168 0.000 1.149 63 T CB -0.447 68.334 68.868 -0.145 0.000 0.860 63 T HN 0.226 nan 8.240 nan 0.000 0.449 64 L N 0.328 121.369 121.223 -0.305 0.000 2.044 64 L HA -0.047 4.296 4.340 0.004 0.000 0.205 64 L C 2.711 179.336 176.870 -0.409 0.000 1.075 64 L CA 0.768 55.304 54.840 -0.506 0.000 0.747 64 L CB -0.570 41.312 42.059 -0.296 0.000 0.903 64 L HN 0.140 nan 8.230 nan 0.000 0.435 65 V N -0.295 119.482 119.914 -0.228 0.000 2.282 65 V HA -0.344 3.779 4.120 0.004 0.000 0.249 65 V C 2.551 178.594 176.094 -0.084 0.000 1.057 65 V CA 2.500 64.730 62.300 -0.116 0.000 1.032 65 V CB -0.955 30.735 31.823 -0.223 0.000 0.645 65 V HN 0.495 nan 8.190 nan 0.000 0.447 66 T N 0.474 114.946 114.554 -0.137 0.000 2.643 66 T HA -0.209 4.143 4.350 0.004 0.000 0.264 66 T C 1.910 176.538 174.700 -0.121 0.000 1.045 66 T CA 1.945 63.985 62.100 -0.101 0.000 1.155 66 T CB -0.464 68.341 68.868 -0.106 0.000 0.863 66 T HN 0.311 nan 8.240 nan 0.000 0.420 67 L N 0.844 121.920 121.223 -0.245 0.000 1.997 67 L HA -0.113 4.229 4.340 0.004 0.000 0.216 67 L C 1.975 178.709 176.870 -0.227 0.000 1.074 67 L CA 1.938 56.590 54.840 -0.313 0.000 0.763 67 L CB -1.113 40.615 42.059 -0.551 0.000 0.890 67 L HN 0.177 nan 8.230 nan 0.000 0.434 68 F N 0.032 119.901 119.950 -0.135 0.000 2.333 68 F HA -0.124 4.405 4.527 0.003 0.000 0.300 68 F C 2.533 178.355 175.800 0.036 0.000 1.083 68 F CA 1.389 59.309 58.000 -0.133 0.000 1.395 68 F CB -0.854 38.031 39.000 -0.192 0.000 1.056 68 F HN 0.203 nan 8.300 nan 0.000 0.529 69 K N 0.525 121.030 120.400 0.176 0.000 2.116 69 K HA -0.034 4.289 4.320 0.004 0.000 0.203 69 K C 1.814 178.486 176.600 0.119 0.000 1.052 69 K CA 0.813 57.189 56.287 0.149 0.000 0.952 69 K CB -0.107 32.440 32.500 0.079 0.000 0.729 69 K HN 0.256 nan 8.250 nan 0.000 0.446 70 L N 0.877 122.142 121.223 0.070 0.000 2.478 70 L HA -0.013 4.329 4.340 0.004 0.000 0.223 70 L C 1.736 178.658 176.870 0.086 0.000 1.140 70 L CA 0.253 55.123 54.840 0.050 0.000 0.842 70 L CB -0.051 42.009 42.059 0.003 0.000 0.953 70 L HN 0.143 nan 8.230 nan 0.000 0.452 71 L N 0.082 121.401 121.223 0.159 0.000 2.591 71 L HA 0.176 4.519 4.340 0.004 0.000 0.228 71 L C 1.069 178.121 176.870 0.304 0.000 1.133 71 L CA 0.373 55.357 54.840 0.239 0.000 0.880 71 L CB -0.091 42.144 42.059 0.293 0.000 1.033 71 L HN 0.431 nan 8.230 nan 0.000 0.450 72 G N -0.650 108.292 108.800 0.237 0.000 2.325 72 G HA2 -0.283 3.679 3.960 0.004 0.000 0.248 72 G HA3 -0.283 3.679 3.960 0.004 0.000 0.248 72 G C -0.588 174.313 174.900 0.000 0.000 1.108 72 G CA -0.626 44.530 45.100 0.094 0.000 0.881 72 G HN 0.164 nan 8.290 nan 0.000 0.494 73 Y N 0.051 120.403 120.300 0.087 0.000 2.350 73 Y HA 0.429 4.981 4.550 0.003 0.000 0.338 73 Y C 0.307 176.271 175.900 0.107 0.000 0.961 73 Y CA -1.599 56.556 58.100 0.092 0.000 1.100 73 Y CB 1.674 40.187 38.460 0.088 0.000 1.179 73 Y HN 0.200 nan 8.280 nan 0.000 0.454 74 D N 3.919 124.441 120.400 0.203 0.000 2.385 74 D HA 0.036 4.679 4.640 0.004 0.000 0.260 74 D C -0.566 175.936 176.300 0.338 0.000 1.326 74 D CA 0.347 54.476 54.000 0.216 0.000 1.023 74 D CB 0.338 41.245 40.800 0.177 0.000 1.083 74 D HN 0.389 nan 8.370 nan 0.000 0.517 75 V N 4.846 124.943 119.914 0.306 0.000 2.509 75 V HA 0.338 4.460 4.120 0.004 0.000 0.284 75 V C -0.396 175.932 176.094 0.390 0.000 1.047 75 V CA -0.320 62.166 62.300 0.311 0.000 0.952 75 V CB 1.249 33.196 31.823 0.207 0.000 0.988 75 V HN 0.530 nan 8.190 nan 0.000 0.469 76 H N 4.040 123.165 119.070 0.093 0.000 2.850 76 H HA 0.874 5.433 4.556 0.004 0.000 0.297 76 H C -0.626 174.719 175.328 0.028 0.000 1.508 76 H CA -0.472 55.620 56.048 0.073 0.000 1.513 76 H CB 2.141 31.966 29.762 0.105 0.000 1.803 76 H HN 0.795 nan 8.280 nan 0.000 0.830 77 V N -0.934 119.089 119.914 0.182 0.000 3.167 77 V HA 0.502 4.624 4.120 0.004 0.000 0.293 77 V C -1.444 174.718 176.094 0.114 0.000 1.379 77 V CA -1.010 61.386 62.300 0.159 0.000 1.019 77 V CB 2.068 34.021 31.823 0.217 0.000 1.115 77 V HN 0.505 nan 8.190 nan 0.000 0.442 78 L N 1.256 122.533 121.223 0.090 0.000 2.505 78 L HA 0.837 5.179 4.340 0.004 0.000 0.259 78 L C -1.114 175.742 176.870 -0.024 0.000 0.952 78 L CA -0.210 54.650 54.840 0.033 0.000 0.840 78 L CB 2.454 44.528 42.059 0.025 0.000 1.358 78 L HN 0.912 nan 8.230 nan 0.000 0.409 79 C N -0.209 119.063 119.300 -0.047 0.000 2.802 79 C HA 0.391 4.853 4.460 0.004 0.000 0.307 79 C C -0.782 174.171 174.990 -0.062 0.000 1.222 79 C CA -0.897 58.063 59.018 -0.096 0.000 1.580 79 C CB 1.990 29.657 27.740 -0.121 0.000 2.119 79 C HN 0.932 nan 8.230 nan 0.000 0.479 80 D N 2.558 122.916 120.400 -0.070 0.000 2.980 80 D HA -0.138 4.505 4.640 0.004 0.000 0.218 80 D C -0.088 176.162 176.300 -0.083 0.000 1.225 80 D CA 1.163 55.106 54.000 -0.095 0.000 0.804 80 D CB -0.162 40.605 40.800 -0.056 0.000 0.906 80 D HN 0.537 nan 8.370 nan 0.000 0.396 81 Q N 0.063 119.825 119.800 -0.065 0.000 2.297 81 Q HA 0.524 4.866 4.340 0.004 0.000 0.269 81 Q C 0.790 176.781 176.000 -0.014 0.000 1.051 81 Q CA -0.563 55.224 55.803 -0.027 0.000 0.869 81 Q CB 1.739 30.477 28.738 -0.000 0.000 1.346 81 Q HN 0.418 nan 8.270 nan 0.000 0.457 82 T N -2.990 111.569 114.554 0.008 0.000 2.928 82 T HA 0.536 4.889 4.350 0.004 0.000 0.284 82 T C 1.213 175.945 174.700 0.053 0.000 1.008 82 T CA -0.087 62.032 62.100 0.033 0.000 1.057 82 T CB 1.316 70.201 68.868 0.028 0.000 1.018 82 T HN 0.571 nan 8.240 nan 0.000 0.493 83 A N 1.074 123.941 122.820 0.077 0.000 1.881 83 A HA -0.249 4.073 4.320 0.004 0.000 0.219 83 A C 2.367 179.980 177.584 0.049 0.000 1.215 83 A CA 2.382 54.461 52.037 0.071 0.000 0.648 83 A CB -1.424 17.623 19.000 0.079 0.000 0.832 83 A HN 0.992 nan 8.150 nan 0.000 0.455 84 Q N -0.757 119.070 119.800 0.044 0.000 2.096 84 Q HA -0.240 4.102 4.340 0.004 0.000 0.204 84 Q C 2.033 178.054 176.000 0.035 0.000 0.982 84 Q CA 1.886 57.710 55.803 0.035 0.000 0.850 84 Q CB -0.180 28.577 28.738 0.031 0.000 0.901 84 Q HN 0.813 nan 8.270 nan 0.000 0.422 85 E N -0.147 120.073 120.200 0.034 0.000 2.118 85 E HA -0.212 4.140 4.350 0.004 0.000 0.195 85 E C 2.097 178.722 176.600 0.041 0.000 0.992 85 E CA 1.382 57.802 56.400 0.033 0.000 0.804 85 E CB -0.083 29.632 29.700 0.025 0.000 0.741 85 E HN 0.468 nan 8.360 nan 0.000 0.458 86 M N 0.375 120.001 119.600 0.043 0.000 2.059 86 M HA -0.223 4.259 4.480 0.004 0.000 0.259 86 M C 2.623 178.959 176.300 0.060 0.000 1.072 86 M CA 1.546 56.877 55.300 0.051 0.000 1.117 86 M CB -0.456 32.174 32.600 0.050 0.000 1.320 86 M HN 0.080 nan 8.290 nan 0.000 0.408 87 Q N 0.622 120.452 119.800 0.051 0.000 2.181 87 Q HA -0.244 4.098 4.340 0.004 0.000 0.205 87 Q C 1.789 177.819 176.000 0.050 0.000 0.980 87 Q CA 1.775 57.608 55.803 0.051 0.000 0.862 87 Q CB -0.008 28.751 28.738 0.035 0.000 0.905 87 Q HN 0.552 nan 8.270 nan 0.000 0.429 88 E N 0.062 120.290 120.200 0.046 0.000 2.028 88 E HA -0.150 4.202 4.350 0.004 0.000 0.190 88 E C 1.736 178.371 176.600 0.057 0.000 0.984 88 E CA 1.028 57.454 56.400 0.043 0.000 0.800 88 E CB 0.195 29.917 29.700 0.037 0.000 0.758 88 E HN 0.248 nan 8.360 nan 0.000 0.448 89 K N 0.076 120.518 120.400 0.069 0.000 2.296 89 K HA -0.002 4.320 4.320 0.004 0.000 0.200 89 K C 2.127 178.810 176.600 0.139 0.000 1.048 89 K CA 0.304 56.648 56.287 0.095 0.000 0.966 89 K CB 0.141 32.691 32.500 0.084 0.000 0.754 89 K HN 0.165 nan 8.250 nan 0.000 0.466 90 L N 0.967 122.269 121.223 0.132 0.000 2.072 90 L HA -0.188 4.154 4.340 0.004 0.000 0.205 90 L C 2.779 179.737 176.870 0.146 0.000 1.079 90 L CA 1.229 56.189 54.840 0.200 0.000 0.752 90 L CB -0.227 41.954 42.059 0.204 0.000 0.906 90 L HN 0.271 nan 8.230 nan 0.000 0.436 91 Q N -0.016 119.820 119.800 0.059 0.000 2.124 91 Q HA -0.220 4.123 4.340 0.004 0.000 0.202 91 Q C 1.870 177.860 176.000 -0.016 0.000 0.977 91 Q CA 1.563 57.349 55.803 -0.029 0.000 0.850 91 Q CB 0.099 28.830 28.738 -0.011 0.000 0.901 91 Q HN 0.499 nan 8.270 nan 0.000 0.429 92 N N 0.061 118.795 118.700 0.057 0.000 2.106 92 N HA -0.155 4.587 4.740 0.004 0.000 0.188 92 N C 1.537 177.106 175.510 0.099 0.000 1.029 92 N CA 1.163 54.254 53.050 0.068 0.000 0.848 92 N CB -0.543 38.002 38.487 0.096 0.000 1.007 92 N HN 0.267 nan 8.380 nan 0.000 0.423 93 F N 2.047 122.020 119.950 0.038 0.000 2.161 93 F HA -0.144 4.385 4.527 0.004 0.000 0.300 93 F C 2.222 178.099 175.800 0.130 0.000 1.089 93 F CA 1.303 59.352 58.000 0.082 0.000 1.282 93 F CB -0.329 38.743 39.000 0.120 0.000 1.010 93 F HN 0.029 nan 8.300 nan 0.000 0.485 94 A N -0.350 122.417 122.820 -0.087 0.000 1.969 94 A HA -0.156 4.166 4.320 0.004 0.000 0.218 94 A C 2.106 179.591 177.584 -0.164 0.000 1.169 94 A CA 1.456 53.233 52.037 -0.434 0.000 0.635 94 A CB -0.506 17.932 19.000 -0.937 0.000 0.810 94 A HN 0.477 nan 8.150 nan 0.000 0.445 95 Q N -0.230 119.512 119.800 -0.097 0.000 2.163 95 Q HA 0.133 4.475 4.340 0.004 0.000 0.198 95 Q C 0.526 176.506 176.000 -0.034 0.000 0.954 95 Q CA 0.069 55.846 55.803 -0.044 0.000 0.851 95 Q CB -0.613 28.100 28.738 -0.041 0.000 0.928 95 Q HN 0.650 nan 8.270 nan 0.000 0.459 96 L N 4.739 125.901 121.223 -0.103 0.000 2.987 96 L HA -0.164 4.178 4.340 0.004 0.000 0.308 96 L C -1.009 175.734 176.870 -0.212 0.000 1.140 96 L CA -0.460 54.267 54.840 -0.189 0.000 0.889 96 L CB -0.335 41.520 42.059 -0.340 0.000 1.285 96 L HN 0.114 nan 8.230 nan 0.000 0.500 97 P HA -0.253 nan 4.420 nan 0.000 0.222 97 P C 1.227 178.466 177.300 -0.100 0.000 1.142 97 P CA 1.650 64.704 63.100 -0.077 0.000 0.788 97 P CB 0.222 31.894 31.700 -0.047 0.000 0.767 98 A N 0.524 123.231 122.820 -0.189 0.000 1.908 98 A HA -0.229 4.093 4.320 0.004 0.000 0.218 98 A C 2.130 179.634 177.584 -0.133 0.000 1.181 98 A CA 1.410 53.343 52.037 -0.173 0.000 0.627 98 A CB -1.803 17.069 19.000 -0.214 0.000 0.818 98 A HN 0.200 nan 8.150 nan 0.000 0.445 99 H N 0.150 119.170 119.070 -0.083 0.000 2.472 99 H HA -0.165 4.393 4.556 0.004 0.000 0.296 99 H C 2.116 177.427 175.328 -0.030 0.000 1.120 99 H CA 1.731 57.738 56.048 -0.068 0.000 1.250 99 H CB -0.284 29.424 29.762 -0.091 0.000 1.366 99 H HN 0.581 nan 8.280 nan 0.000 0.524 100 R N -0.212 120.335 120.500 0.077 0.000 2.120 100 R HA -0.065 4.278 4.340 0.004 0.000 0.234 100 R C 2.393 178.717 176.300 0.040 0.000 1.123 100 R CA 1.270 57.401 56.100 0.050 0.000 0.975 100 R CB -0.242 30.074 30.300 0.026 0.000 0.866 100 R HN 0.170 nan 8.270 nan 0.000 0.446 101 V N 1.361 121.291 119.914 0.027 0.000 3.174 101 V HA -0.026 4.097 4.120 0.004 0.000 0.254 101 V C 0.935 177.044 176.094 0.025 0.000 1.120 101 V CA 0.976 63.288 62.300 0.020 0.000 1.114 101 V CB 0.135 31.961 31.823 0.005 0.000 0.756 101 V HN 0.421 nan 8.190 nan 0.000 0.467 102 T N -2.201 112.374 114.554 0.035 0.000 2.788 102 T HA 0.175 4.527 4.350 0.004 0.000 0.287 102 T C 0.435 175.166 174.700 0.050 0.000 1.007 102 T CA 0.048 62.166 62.100 0.031 0.000 1.005 102 T CB 0.995 69.891 68.868 0.047 0.000 1.012 102 T HN 0.319 nan 8.240 nan 0.000 0.530 103 D N -0.117 120.307 120.400 0.040 0.000 2.398 103 D HA 0.217 4.859 4.640 0.004 0.000 0.210 103 D C 0.563 176.913 176.300 0.083 0.000 1.094 103 D CA 0.173 54.216 54.000 0.071 0.000 0.839 103 D CB 0.494 41.343 40.800 0.083 0.000 0.963 103 D HN 0.734 nan 8.370 nan 0.000 0.506 104 S N -1.189 114.556 115.700 0.076 0.000 2.636 104 S HA 0.522 4.994 4.470 0.004 0.000 0.268 104 S C -1.331 173.349 174.600 0.132 0.000 1.159 104 S CA -0.940 57.317 58.200 0.094 0.000 0.815 104 S CB 2.389 65.672 63.200 0.139 0.000 1.130 104 S HN 0.067 nan 8.310 nan 0.000 0.471 105 C N 1.123 120.479 119.300 0.093 0.000 2.880 105 C HA 0.807 5.270 4.460 0.004 0.000 0.320 105 C C -1.524 173.411 174.990 -0.092 0.000 1.176 105 C CA -0.517 58.538 59.018 0.062 0.000 1.390 105 C CB -0.040 27.659 27.740 -0.069 0.000 1.846 105 C HN 0.882 nan 8.230 nan 0.000 0.478 106 I N 4.600 125.083 120.570 -0.144 0.000 2.608 106 I HA 0.724 4.896 4.170 0.004 0.000 0.295 106 I C -0.878 174.950 176.117 -0.482 0.000 1.049 106 I CA -0.697 60.348 61.300 -0.424 0.000 1.063 106 I CB 2.224 39.759 38.000 -0.774 0.000 1.248 106 I HN 0.374 nan 8.210 nan 0.000 0.424 107 V N 4.285 123.856 119.914 -0.571 0.000 2.655 107 V HA 0.576 4.698 4.120 0.004 0.000 0.301 107 V C -0.542 175.419 176.094 -0.222 0.000 1.082 107 V CA -0.498 61.504 62.300 -0.497 0.000 0.899 107 V CB 1.840 33.248 31.823 -0.691 0.000 1.014 107 V HN 0.816 nan 8.190 nan 0.000 0.429 108 A N 6.290 129.050 122.820 -0.099 0.000 2.287 108 A HA 0.917 5.240 4.320 0.004 0.000 0.317 108 A C -0.977 176.660 177.584 0.088 0.000 1.220 108 A CA -0.446 51.668 52.037 0.128 0.000 0.835 108 A CB 0.839 19.995 19.000 0.259 0.000 1.180 108 A HN 0.794 nan 8.150 nan 0.000 0.500 109 L N 3.491 124.782 121.223 0.113 0.000 2.294 109 L HA 0.472 4.814 4.340 0.004 0.000 0.283 109 L C -1.401 175.526 176.870 0.095 0.000 1.015 109 L CA -0.555 54.335 54.840 0.084 0.000 0.831 109 L CB 1.253 43.349 42.059 0.063 0.000 1.217 109 L HN 0.544 nan 8.230 nan 0.000 0.420 110 L N 3.358 124.634 121.223 0.089 0.000 2.349 110 L HA 0.784 5.126 4.340 0.004 0.000 0.278 110 L C 0.027 176.938 176.870 0.069 0.000 0.996 110 L CA 0.134 55.017 54.840 0.072 0.000 0.825 110 L CB 1.704 43.807 42.059 0.073 0.000 1.243 110 L HN 0.615 nan 8.230 nan 0.000 0.412 111 S N 0.175 115.910 115.700 0.058 0.000 2.655 111 S HA 0.461 4.933 4.470 0.004 0.000 0.273 111 S C -1.390 173.223 174.600 0.022 0.000 1.177 111 S CA -0.692 57.580 58.200 0.119 0.000 0.918 111 S CB 0.627 63.973 63.200 0.243 0.000 1.217 111 S HN 0.623 nan 8.310 nan 0.000 0.492 112 H N -0.113 119.029 119.070 0.120 0.000 2.508 112 H HA 0.696 5.255 4.556 0.004 0.000 0.358 112 H C 0.598 176.030 175.328 0.173 0.000 1.212 112 H CA 0.851 56.915 56.048 0.028 0.000 1.356 112 H CB 1.155 30.779 29.762 -0.230 0.000 1.525 112 H HN 0.964 nan 8.280 nan 0.000 0.578 113 G N -0.650 108.344 108.800 0.323 0.000 2.490 113 G HA2 0.450 4.412 3.960 0.004 0.000 0.308 113 G HA3 0.450 4.412 3.960 0.004 0.000 0.308 113 G C -1.164 173.749 174.900 0.021 0.000 1.286 113 G CA 0.030 45.182 45.100 0.086 0.000 0.825 113 G HN 0.655 nan 8.290 nan 0.000 0.479 114 V N -3.939 115.910 119.914 -0.109 0.000 3.202 114 V HA 0.796 4.918 4.120 0.004 0.000 0.306 114 V C -0.454 175.602 176.094 -0.064 0.000 1.283 114 V CA -1.143 61.116 62.300 -0.068 0.000 1.065 114 V CB 1.707 33.464 31.823 -0.109 0.000 1.079 114 V HN 0.746 nan 8.190 nan 0.000 0.448 115 E N 0.809 120.987 120.200 -0.038 0.000 2.585 115 E HA 0.276 4.629 4.350 0.004 0.000 0.252 115 E C 1.290 177.865 176.600 -0.042 0.000 0.981 115 E CA 1.928 58.311 56.400 -0.028 0.000 0.943 115 E CB 0.379 30.069 29.700 -0.017 0.000 0.923 115 E HN 1.681 nan 8.360 nan 0.000 0.486 116 G N 2.476 111.256 108.800 -0.033 0.000 2.267 116 G HA2 -0.269 3.693 3.960 0.004 0.000 0.257 116 G HA3 -0.269 3.693 3.960 0.004 0.000 0.257 116 G C 0.273 175.129 174.900 -0.073 0.000 0.998 116 G CA 0.483 45.560 45.100 -0.039 0.000 0.620 116 G HN 0.947 nan 8.290 nan 0.000 0.529 117 A N -0.682 122.078 122.820 -0.101 0.000 2.594 117 A HA 0.877 5.199 4.320 0.004 0.000 0.291 117 A C -0.499 176.994 177.584 -0.153 0.000 1.105 117 A CA -0.241 51.717 52.037 -0.132 0.000 0.694 117 A CB 1.117 20.026 19.000 -0.151 0.000 1.291 117 A HN 1.691 nan 8.150 nan 0.000 0.410 118 I N -2.201 118.294 120.570 -0.125 0.000 2.603 118 I HA 0.743 4.916 4.170 0.004 0.000 0.300 118 I C -1.256 174.836 176.117 -0.042 0.000 1.017 118 I CA -0.883 60.379 61.300 -0.064 0.000 1.098 118 I CB 1.513 39.525 38.000 0.020 0.000 1.279 118 I HN 0.571 nan 8.210 nan 0.000 0.437 119 Y N 2.700 123.072 120.300 0.121 0.000 2.304 119 Y HA 0.620 5.172 4.550 0.004 0.000 0.327 119 Y C 1.047 177.108 175.900 0.269 0.000 1.209 119 Y CA 0.176 58.381 58.100 0.176 0.000 1.299 119 Y CB 1.608 40.171 38.460 0.172 0.000 1.249 119 Y HN 0.783 nan 8.280 nan 0.000 0.519 120 G N 0.252 109.307 108.800 0.424 0.000 2.491 120 G HA2 0.403 4.365 3.960 0.004 0.000 0.327 120 G HA3 0.403 4.365 3.960 0.004 0.000 0.327 120 G C 0.643 175.700 174.900 0.260 0.000 1.189 120 G CA -0.434 44.826 45.100 0.267 0.000 0.956 120 G HN 0.734 nan 8.290 nan 0.000 0.491 121 V N -1.582 118.295 119.914 -0.062 0.000 2.828 121 V HA -0.144 3.979 4.120 0.004 0.000 0.260 121 V C 1.833 177.924 176.094 -0.005 0.000 1.101 121 V CA 2.336 64.432 62.300 -0.339 0.000 1.123 121 V CB -0.422 31.176 31.823 -0.376 0.000 0.704 121 V HN 0.732 nan 8.190 nan 0.000 0.493 122 D N 1.250 121.689 120.400 0.065 0.000 2.264 122 D HA -0.020 4.623 4.640 0.004 0.000 0.208 122 D C 1.876 178.253 176.300 0.127 0.000 0.966 122 D CA 1.548 55.598 54.000 0.083 0.000 0.864 122 D CB 0.072 40.919 40.800 0.078 0.000 0.933 122 D HN 0.771 nan 8.370 nan 0.000 0.499 123 G N 0.762 109.686 108.800 0.207 0.000 2.217 123 G HA2 -0.259 3.703 3.960 0.004 0.000 0.246 123 G HA3 -0.259 3.703 3.960 0.004 0.000 0.246 123 G C 0.451 175.512 174.900 0.268 0.000 0.990 123 G CA 0.357 45.559 45.100 0.169 0.000 0.627 123 G HN 0.407 nan 8.290 nan 0.000 0.522 124 K N 0.002 120.551 120.400 0.247 0.000 2.090 124 K HA 0.737 5.059 4.320 0.004 0.000 0.249 124 K C 0.441 177.176 176.600 0.225 0.000 0.995 124 K CA -0.613 55.803 56.287 0.215 0.000 0.914 124 K CB 1.045 33.618 32.500 0.122 0.000 1.057 124 K HN 0.178 nan 8.250 nan 0.000 0.462 125 L N 1.700 122.982 121.223 0.097 0.000 2.387 125 L HA 0.483 4.825 4.340 0.004 0.000 0.266 125 L C -0.805 176.056 176.870 -0.015 0.000 1.059 125 L CA -1.075 53.745 54.840 -0.033 0.000 0.801 125 L CB 0.953 42.917 42.059 -0.159 0.000 1.223 125 L HN 0.374 nan 8.230 nan 0.000 0.456 126 L N 1.742 122.938 121.223 -0.045 0.000 2.457 126 L HA 0.321 4.663 4.340 0.004 0.000 0.266 126 L C -0.674 176.155 176.870 -0.069 0.000 0.979 126 L CA -0.362 54.459 54.840 -0.032 0.000 0.857 126 L CB 1.402 43.457 42.059 -0.007 0.000 1.213 126 L HN 0.413 nan 8.230 nan 0.000 0.418 127 Q N 4.770 124.530 119.800 -0.066 0.000 2.263 127 Q HA 0.079 4.421 4.340 0.004 0.000 0.289 127 Q C 1.145 177.069 176.000 -0.125 0.000 1.061 127 Q CA 0.357 56.111 55.803 -0.081 0.000 0.927 127 Q CB 1.208 29.914 28.738 -0.053 0.000 1.154 127 Q HN 0.824 nan 8.270 nan 0.000 0.378 128 L N 1.866 122.986 121.223 -0.171 0.000 2.191 128 L HA -0.265 4.077 4.340 0.004 0.000 0.212 128 L C 2.113 178.715 176.870 -0.448 0.000 1.103 128 L CA 1.015 55.641 54.840 -0.357 0.000 0.769 128 L CB -0.141 41.730 42.059 -0.312 0.000 0.908 128 L HN 0.590 nan 8.230 nan 0.000 0.438 129 Q N -0.033 119.681 119.800 -0.143 0.000 2.167 129 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 129 Q C 2.095 178.087 176.000 -0.014 0.000 0.970 129 Q CA 1.299 57.109 55.803 0.012 0.000 0.855 129 Q CB 0.067 28.831 28.738 0.043 0.000 0.911 129 Q HN 0.385 nan 8.270 nan 0.000 0.438 130 E N -0.746 119.421 120.200 -0.055 0.000 2.106 130 E HA -0.111 4.241 4.350 0.004 0.000 0.192 130 E C 2.059 178.654 176.600 -0.008 0.000 0.984 130 E CA 1.018 57.408 56.400 -0.016 0.000 0.806 130 E CB -0.294 29.395 29.700 -0.017 0.000 0.750 130 E HN 0.221 nan 8.360 nan 0.000 0.458 131 V N 1.332 121.179 119.914 -0.112 0.000 2.233 131 V HA -0.263 3.859 4.120 0.004 0.000 0.247 131 V C 2.226 178.386 176.094 0.109 0.000 1.050 131 V CA 1.888 64.154 62.300 -0.058 0.000 1.010 131 V CB -0.706 30.946 31.823 -0.285 0.000 0.637 131 V HN 0.071 nan 8.190 nan 0.000 0.444 132 F N 0.241 120.215 119.950 0.039 0.000 2.095 132 F HA -0.227 4.303 4.527 0.004 0.000 0.298 132 F C 2.610 178.491 175.800 0.134 0.000 1.104 132 F CA 1.694 59.659 58.000 -0.059 0.000 1.232 132 F CB -1.239 37.587 39.000 -0.291 0.000 0.987 132 F HN 0.162 nan 8.300 nan 0.000 0.475 133 Q N 0.695 120.648 119.800 0.254 0.000 2.118 133 Q HA -0.246 4.096 4.340 0.004 0.000 0.211 133 Q C 2.199 178.305 176.000 0.177 0.000 0.998 133 Q CA 1.987 57.892 55.803 0.171 0.000 0.872 133 Q CB -0.439 28.359 28.738 0.100 0.000 0.925 133 Q HN 0.466 nan 8.270 nan 0.000 0.414 134 L N -0.632 120.705 121.223 0.191 0.000 2.263 134 L HA -0.181 4.161 4.340 0.004 0.000 0.216 134 L C 1.261 178.092 176.870 -0.065 0.000 1.111 134 L CA 0.940 55.805 54.840 0.042 0.000 0.773 134 L CB -0.281 41.764 42.059 -0.023 0.000 0.906 134 L HN 0.225 nan 8.230 nan 0.000 0.439 135 F N -0.890 119.157 119.950 0.162 0.000 2.654 135 F HA 0.098 4.627 4.527 0.004 0.000 0.303 135 F C 1.142 177.006 175.800 0.108 0.000 1.099 135 F CA -1.423 56.666 58.000 0.150 0.000 1.270 135 F CB -0.366 38.806 39.000 0.286 0.000 1.024 135 F HN 0.125 nan 8.300 nan 0.000 0.548 136 D N -1.063 119.473 120.400 0.227 0.000 2.325 136 D HA -0.048 4.595 4.640 0.004 0.000 0.262 136 D C 0.962 177.319 176.300 0.094 0.000 1.263 136 D CA -0.081 54.003 54.000 0.140 0.000 1.020 136 D CB 0.272 41.130 40.800 0.097 0.000 1.117 136 D HN -0.175 nan 8.370 nan 0.000 0.545 137 N N -0.979 117.760 118.700 0.065 0.000 2.494 137 N HA 0.072 4.814 4.740 0.004 0.000 0.182 137 N C 1.005 176.536 175.510 0.035 0.000 1.076 137 N CA 0.811 53.890 53.050 0.049 0.000 0.908 137 N CB -0.021 38.490 38.487 0.040 0.000 0.967 137 N HN 0.524 nan 8.380 nan 0.000 0.449 138 A N 1.427 124.267 122.820 0.034 0.000 1.922 138 A HA 0.090 4.412 4.320 0.004 0.000 0.216 138 A C 1.796 179.390 177.584 0.015 0.000 1.370 138 A CA 0.387 52.437 52.037 0.023 0.000 0.627 138 A CB -0.359 18.654 19.000 0.022 0.000 1.060 138 A HN 0.111 nan 8.150 nan 0.000 0.487 139 N N -0.718 117.991 118.700 0.015 0.000 2.519 139 N HA -0.110 4.633 4.740 0.004 0.000 0.186 139 N C 0.325 175.818 175.510 -0.029 0.000 1.062 139 N CA 1.240 54.287 53.050 -0.005 0.000 0.910 139 N CB -0.213 38.271 38.487 -0.005 0.000 0.958 139 N HN 0.444 nan 8.380 nan 0.000 0.445 140 C N 1.965 121.257 119.300 -0.013 0.000 3.471 140 C HA 0.303 4.766 4.460 0.004 0.000 0.191 140 C C -1.459 173.533 174.990 0.002 0.000 1.480 140 C CA -1.560 57.439 59.018 -0.032 0.000 1.281 140 C CB 0.180 27.879 27.740 -0.069 0.000 1.898 140 C HN 0.144 nan 8.230 nan 0.000 0.533 141 P HA -0.125 nan 4.420 nan 0.000 0.221 141 P C 1.352 178.666 177.300 0.023 0.000 1.145 141 P CA 1.702 64.813 63.100 0.018 0.000 0.795 141 P CB -0.020 31.689 31.700 0.014 0.000 0.775 142 S N -1.278 114.435 115.700 0.022 0.000 2.595 142 S HA 0.023 4.495 4.470 0.004 0.000 0.235 142 S C 1.534 176.161 174.600 0.044 0.000 0.974 142 S CA 0.382 58.606 58.200 0.039 0.000 0.942 142 S CB -0.960 62.275 63.200 0.057 0.000 0.766 142 S HN 0.174 nan 8.310 nan 0.000 0.536 143 L N 0.257 121.495 121.223 0.024 0.000 3.184 143 L HA 0.280 4.622 4.340 0.004 0.000 0.283 143 L C 0.049 176.951 176.870 0.054 0.000 1.218 143 L CA -0.307 54.547 54.840 0.023 0.000 1.028 143 L CB 0.329 42.372 42.059 -0.027 0.000 1.400 143 L HN 0.243 nan 8.230 nan 0.000 0.591 144 Q N 0.847 120.680 119.800 0.055 0.000 2.386 144 Q HA -0.007 4.335 4.340 0.004 0.000 0.282 144 Q C 0.314 176.364 176.000 0.083 0.000 1.050 144 Q CA 0.197 56.039 55.803 0.064 0.000 0.918 144 Q CB 0.199 28.966 28.738 0.049 0.000 1.266 144 Q HN 0.227 nan 8.270 nan 0.000 0.423 145 N N 0.145 118.907 118.700 0.103 0.000 2.732 145 N HA -0.186 4.556 4.740 0.004 0.000 0.250 145 N C -1.141 174.507 175.510 0.230 0.000 1.097 145 N CA 1.381 54.518 53.050 0.145 0.000 0.812 145 N CB -0.676 37.863 38.487 0.086 0.000 1.148 145 N HN 0.535 nan 8.380 nan 0.000 0.572 146 K N 1.333 121.837 120.400 0.174 0.000 2.235 146 K HA 0.330 4.652 4.320 0.004 0.000 0.266 146 K C -2.308 174.318 176.600 0.043 0.000 0.980 146 K CA -1.555 54.825 56.287 0.155 0.000 0.849 146 K CB 1.853 34.410 32.500 0.095 0.000 1.098 146 K HN -0.069 nan 8.250 nan 0.000 0.445 147 P HA -0.036 nan 4.420 nan 0.000 0.265 147 P C -1.230 175.983 177.300 -0.144 0.000 1.193 147 P CA 0.065 62.933 63.100 -0.387 0.000 0.765 147 P CB 0.456 31.718 31.700 -0.731 0.000 0.823 148 K N 3.785 124.125 120.400 -0.099 0.000 2.604 148 K HA 0.447 4.769 4.320 0.004 0.000 0.247 148 K C -0.025 176.542 176.600 -0.055 0.000 0.956 148 K CA -0.458 55.787 56.287 -0.070 0.000 0.896 148 K CB 1.351 33.876 32.500 0.042 0.000 1.131 148 K HN 0.404 nan 8.250 nan 0.000 0.440 149 M N 2.563 122.062 119.600 -0.169 0.000 2.274 149 M HA 0.445 4.927 4.480 0.004 0.000 0.344 149 M C -0.718 175.348 176.300 -0.391 0.000 1.161 149 M CA -0.230 54.961 55.300 -0.181 0.000 1.126 149 M CB 0.486 33.041 32.600 -0.074 0.000 1.522 149 M HN 0.336 nan 8.290 nan 0.000 0.461 150 F N 1.333 120.974 119.950 -0.515 0.000 2.565 150 F HA 0.576 5.105 4.527 0.003 0.000 0.313 150 F C -1.039 174.328 175.800 -0.722 0.000 1.091 150 F CA -0.674 57.102 58.000 -0.374 0.000 0.915 150 F CB 1.475 40.432 39.000 -0.071 0.000 1.208 150 F HN 0.315 nan 8.300 nan 0.000 0.453 151 F N 4.204 124.245 119.950 0.152 0.000 2.646 151 F HA 0.392 4.921 4.527 0.003 0.000 0.364 151 F C -0.503 175.367 175.800 0.116 0.000 1.137 151 F CA -0.709 57.370 58.000 0.131 0.000 1.085 151 F CB 0.944 40.028 39.000 0.141 0.000 1.331 151 F HN 0.124 nan 8.300 nan 0.000 0.472 152 I N 3.415 124.102 120.570 0.196 0.000 2.206 152 I HA 0.074 4.246 4.170 0.004 0.000 0.292 152 I C 1.507 177.693 176.117 0.115 0.000 1.156 152 I CA -0.038 61.346 61.300 0.139 0.000 1.356 152 I CB 0.129 38.189 38.000 0.100 0.000 1.494 152 I HN 0.615 nan 8.210 nan 0.000 0.601 153 Q N 4.630 124.503 119.800 0.122 0.000 2.297 153 Q HA -0.066 4.276 4.340 0.004 0.000 0.208 153 Q C 1.083 177.107 176.000 0.040 0.000 0.981 153 Q CA 0.973 56.822 55.803 0.078 0.000 0.876 153 Q CB 0.012 28.788 28.738 0.063 0.000 0.921 153 Q HN 0.669 nan 8.270 nan 0.000 0.446 154 A N -0.040 122.806 122.820 0.042 0.000 2.613 154 A HA 0.017 4.340 4.320 0.004 0.000 0.230 154 A C 0.462 178.061 177.584 0.025 0.000 1.051 154 A CA 0.434 52.488 52.037 0.028 0.000 0.754 154 A CB -0.449 18.577 19.000 0.042 0.000 0.979 154 A HN 0.590 nan 8.150 nan 0.000 0.510 155 C N 1.538 120.855 119.300 0.028 0.000 2.657 155 C HA 0.488 4.950 4.460 0.004 0.000 0.404 155 C C 1.302 176.317 174.990 0.042 0.000 1.291 155 C CA -0.332 58.710 59.018 0.039 0.000 2.218 155 C CB -0.292 27.493 27.740 0.075 0.000 2.687 155 C HN 0.854 nan 8.230 nan 0.000 0.634 156 R N 2.350 122.869 120.500 0.031 0.000 2.690 156 R HA 0.393 4.736 4.340 0.004 0.000 0.419 156 R C 0.371 176.682 176.300 0.018 0.000 1.090 156 R CA 0.355 56.467 56.100 0.019 0.000 1.064 156 R CB 0.655 30.963 30.300 0.013 0.000 1.391 156 R HN 1.000 nan 8.270 nan 0.000 0.586 157 G N -0.698 108.120 108.800 0.030 0.000 2.348 157 G HA2 0.032 3.995 3.960 0.004 0.000 0.296 157 G HA3 0.032 3.995 3.960 0.004 0.000 0.296 157 G C -1.034 173.886 174.900 0.032 0.000 1.258 157 G CA -0.436 44.679 45.100 0.026 0.000 0.868 157 G HN 0.031 nan 8.290 nan 0.000 0.488 158 D N -0.747 119.666 120.400 0.021 0.000 2.480 158 D HA 0.128 4.770 4.640 0.004 0.000 0.243 158 D C 0.826 177.131 176.300 0.008 0.000 1.120 158 D CA 0.104 54.113 54.000 0.015 0.000 0.835 158 D CB 1.823 42.629 40.800 0.011 0.000 1.204 158 D HN 0.437 nan 8.370 nan 0.000 0.513 159 E N 1.050 121.255 120.200 0.008 0.000 3.466 159 E HA 0.349 4.701 4.350 0.004 0.000 0.265 159 E C -0.694 175.910 176.600 0.006 0.000 1.291 159 E CA -0.092 56.311 56.400 0.005 0.000 1.226 159 E CB 1.061 30.763 29.700 0.004 0.000 1.404 159 E HN -0.046 nan 8.360 nan 0.000 0.697 160 T N -0.177 114.380 114.554 0.004 0.000 3.291 160 T HA 0.098 4.450 4.350 0.004 0.000 0.344 160 T C -1.284 173.418 174.700 0.002 0.000 1.293 160 T CA -0.946 61.156 62.100 0.003 0.000 1.108 160 T CB 1.202 70.071 68.868 0.002 0.000 1.231 160 T HN 0.333 nan 8.240 nan 0.000 0.474 161 D N 1.339 121.740 120.400 0.002 0.000 2.346 161 D HA 0.107 4.750 4.640 0.004 0.000 0.267 161 D C 1.239 177.539 176.300 0.001 0.000 1.320 161 D CA -0.233 53.768 54.000 0.002 0.000 0.951 161 D CB 0.674 41.475 40.800 0.002 0.000 1.079 161 D HN 0.485 nan 8.370 nan 0.000 0.509 162 R N 2.539 123.040 120.500 0.001 0.000 2.148 162 R HA 0.078 4.421 4.340 0.004 0.000 0.227 162 R C 0.946 177.246 176.300 0.000 0.000 1.103 162 R CA 0.915 57.015 56.100 0.000 0.000 0.983 162 R CB -0.159 30.141 30.300 0.000 0.000 0.874 162 R HN 0.719 nan 8.270 nan 0.000 0.451 163 G N -0.460 108.340 108.800 0.001 0.000 2.662 163 G HA2 -0.186 3.777 3.960 0.004 0.000 0.686 163 G HA3 -0.186 3.777 3.960 0.004 0.000 0.686 163 G C -1.122 173.778 174.900 0.000 0.000 1.271 163 G CA -0.629 44.471 45.100 0.001 0.000 0.816 163 G HN 0.116 nan 8.290 nan 0.000 0.608 164 V N 1.372 121.286 119.914 0.001 0.000 3.007 164 V HA 0.711 4.834 4.120 0.004 0.000 0.311 164 V C -0.869 175.225 176.094 0.000 0.000 1.120 164 V CA -0.215 62.085 62.300 0.000 0.000 0.980 164 V CB 2.239 34.062 31.823 0.001 0.000 1.033 164 V HN 1.181 nan 8.190 nan 0.000 0.429 165 D N 1.715 122.115 120.400 0.000 0.000 2.198 165 D HA 0.461 5.103 4.640 0.004 0.000 0.247 165 D C -0.234 176.066 176.300 0.001 0.000 1.010 165 D CA -0.766 53.234 54.000 0.000 0.000 0.880 165 D CB 0.951 41.751 40.800 0.000 0.000 1.209 165 D HN 0.492 nan 8.370 nan 0.000 0.451 166 Q N -0.036 119.764 119.800 0.001 0.000 2.624 166 Q HA 0.087 4.430 4.340 0.004 0.000 0.256 166 Q C -0.513 175.487 176.000 0.001 0.000 1.119 166 Q CA 0.353 56.156 55.803 0.001 0.000 0.995 166 Q CB 0.171 28.910 28.738 0.001 0.000 1.318 166 Q HN 0.394 nan 8.270 nan 0.000 0.534 167 Q N 1.087 120.887 119.800 0.001 0.000 2.729 167 Q HA -0.176 4.166 4.340 0.004 0.000 0.184 167 Q C -1.398 174.602 176.000 0.001 0.000 1.453 167 Q CA 0.912 56.716 55.803 0.001 0.000 0.579 167 Q CB -0.720 28.018 28.738 0.001 0.000 0.717 167 Q HN 0.711 nan 8.270 nan 0.000 0.316 168 D N 0.000 120.400 120.400 0.001 0.000 6.856 168 D HA 0.000 4.642 4.640 0.004 0.000 0.175 168 D CA 0.000 54.000 54.000 0.000 0.000 0.868 168 D CB 0.000 40.800 40.800 0.000 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683