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 2i8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THYVVLGFRF RVAEEELLLP DEQHDDYRWL TPDALLASEN VHANSRVYF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 M N -0.543 119.072 119.600 0.024 0.000 2.351 2 M HA 0.420 4.900 4.480 0.000 0.000 0.250 2 M C 0.863 177.178 176.300 0.025 0.000 1.145 2 M CA 1.143 56.460 55.300 0.029 0.000 1.192 2 M CB 0.098 32.727 32.600 0.048 0.000 1.267 2 M HN 0.536 nan 8.290 nan 0.000 0.467 3 F N 2.634 122.535 119.950 -0.081 0.000 2.438 3 F HA 0.382 4.909 4.527 0.000 0.000 0.360 3 F C -0.473 175.258 175.800 -0.116 0.000 1.118 3 F CA -0.661 57.260 58.000 -0.131 0.000 1.164 3 F CB 0.266 39.195 39.000 -0.120 0.000 1.131 3 F HN -0.035 nan 8.300 nan 0.000 0.527 4 L N 6.329 127.186 121.223 -0.610 0.000 2.418 4 L HA 0.377 4.717 4.340 0.000 0.000 0.265 4 L C 0.702 177.340 176.870 -0.387 0.000 1.143 4 L CA -0.828 53.787 54.840 -0.375 0.000 0.809 4 L CB 0.591 42.485 42.059 -0.275 0.000 1.124 4 L HN 0.547 nan 8.230 nan 0.000 0.456 5 R N 0.851 121.268 120.500 -0.138 0.000 2.734 5 R HA -0.071 4.269 4.340 0.000 0.000 0.266 5 R C 1.000 177.280 176.300 -0.033 0.000 1.044 5 R CA 0.021 56.089 56.100 -0.053 0.000 1.128 5 R CB 0.290 30.592 30.300 0.004 0.000 1.010 5 R HN 0.581 nan 8.270 nan 0.000 0.461 6 Q N 1.874 121.697 119.800 0.039 0.000 2.112 6 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 6 Q C 1.698 177.820 176.000 0.203 0.000 0.987 6 Q CA 2.004 57.905 55.803 0.163 0.000 0.858 6 Q CB 0.060 28.934 28.738 0.227 0.000 0.905 6 Q HN 0.678 nan 8.270 nan 0.000 0.420 7 E N -0.324 119.949 120.200 0.122 0.000 2.085 7 E HA -0.236 4.114 4.350 0.000 0.000 0.194 7 E C 1.220 177.866 176.600 0.076 0.000 0.994 7 E CA 1.566 58.023 56.400 0.095 0.000 0.801 7 E CB 0.037 29.770 29.700 0.055 0.000 0.743 7 E HN 0.478 nan 8.360 nan 0.000 0.453 8 D N -0.206 120.229 120.400 0.058 0.000 2.149 8 D HA -0.122 4.518 4.640 0.000 0.000 0.201 8 D C 1.638 177.985 176.300 0.079 0.000 0.972 8 D CA 0.518 54.541 54.000 0.038 0.000 0.835 8 D CB -0.379 40.428 40.800 0.011 0.000 0.966 8 D HN 0.195 nan 8.370 nan 0.000 0.476 9 F N 2.078 121.965 119.950 -0.105 0.000 2.171 9 F HA -0.062 4.465 4.527 0.000 0.000 0.300 9 F C 2.185 178.005 175.800 0.033 0.000 1.090 9 F CA 0.955 58.857 58.000 -0.164 0.000 1.293 9 F CB -0.484 38.262 39.000 -0.423 0.000 1.013 9 F HN -0.084 nan 8.300 nan 0.000 0.486 10 A N -0.535 122.388 122.820 0.171 0.000 1.877 10 A HA -0.195 4.125 4.320 0.000 0.000 0.216 10 A C 2.241 179.735 177.584 -0.150 0.000 1.186 10 A CA 2.387 54.531 52.037 0.179 0.000 0.620 10 A CB -1.443 17.699 19.000 0.237 0.000 0.822 10 A HN 0.409 nan 8.150 nan 0.000 0.443 11 T N -0.346 114.143 114.554 -0.108 0.000 2.720 11 T HA -0.128 4.222 4.350 0.000 0.000 0.268 11 T C 1.878 176.484 174.700 -0.157 0.000 1.037 11 T CA 1.554 63.560 62.100 -0.155 0.000 1.144 11 T CB -0.475 68.343 68.868 -0.082 0.000 0.864 11 T HN 0.150 nan 8.240 nan 0.000 0.444 12 V N 1.208 121.059 119.914 -0.106 0.000 2.255 12 V HA -0.166 3.954 4.120 0.000 0.000 0.247 12 V C 2.682 178.690 176.094 -0.143 0.000 1.051 12 V CA 1.501 63.747 62.300 -0.090 0.000 1.018 12 V CB -0.687 31.131 31.823 -0.007 0.000 0.641 12 V HN 0.319 nan 8.190 nan 0.000 0.445 13 V N -0.262 119.516 119.914 -0.228 0.000 2.343 13 V HA -0.265 3.855 4.120 0.000 0.000 0.247 13 V C 2.540 178.591 176.094 -0.072 0.000 1.051 13 V CA 2.071 64.283 62.300 -0.147 0.000 1.036 13 V CB -0.844 30.927 31.823 -0.086 0.000 0.654 13 V HN 0.465 nan 8.190 nan 0.000 0.451 14 R N -0.019 120.283 120.500 -0.330 0.000 2.096 14 R HA -0.107 4.233 4.340 0.000 0.000 0.235 14 R C 2.246 178.447 176.300 -0.164 0.000 1.127 14 R CA 1.754 57.597 56.100 -0.429 0.000 0.968 14 R CB -0.268 29.596 30.300 -0.726 0.000 0.861 14 R HN 0.472 nan 8.270 nan 0.000 0.440 15 S N -1.356 114.263 115.700 -0.134 0.000 2.511 15 S HA 0.081 4.551 4.470 0.000 0.000 0.214 15 S C 0.388 174.974 174.600 -0.024 0.000 0.997 15 S CA -0.025 58.132 58.200 -0.071 0.000 0.908 15 S CB 1.155 64.306 63.200 -0.080 0.000 0.803 15 S HN 0.197 nan 8.310 nan 0.000 0.504 16 T N 2.210 116.750 114.554 -0.022 0.000 2.830 16 T HA 0.388 4.738 4.350 0.000 0.000 0.322 16 T C -3.185 171.477 174.700 -0.064 0.000 1.501 16 T CA -1.543 60.547 62.100 -0.018 0.000 1.036 16 T CB 1.439 70.289 68.868 -0.031 0.000 1.379 16 T HN -0.234 nan 8.240 nan 0.000 0.493 17 P HA 0.340 nan 4.420 nan 0.000 0.271 17 P C -0.467 176.692 177.300 -0.235 0.000 1.216 17 P CA -0.304 62.555 63.100 -0.401 0.000 0.776 17 P CB 0.388 31.653 31.700 -0.725 0.000 0.881 18 L N 1.870 122.946 121.223 -0.246 0.000 2.439 18 L HA 0.367 4.707 4.340 0.000 0.000 0.261 18 L C 0.288 177.130 176.870 -0.046 0.000 1.153 18 L CA -0.912 53.848 54.840 -0.133 0.000 0.808 18 L CB 0.701 42.616 42.059 -0.241 0.000 1.126 18 L HN 0.096 nan 8.230 nan 0.000 0.460 19 V N 1.079 121.018 119.914 0.042 0.000 2.448 19 V HA 0.473 4.594 4.120 0.000 0.000 0.295 19 V C -0.059 176.127 176.094 0.153 0.000 1.025 19 V CA -0.349 62.005 62.300 0.089 0.000 0.859 19 V CB 1.567 33.436 31.823 0.076 0.000 0.988 19 V HN 0.944 nan 8.190 nan 0.000 0.431 20 S N 5.343 121.152 115.700 0.181 0.000 2.632 20 S HA 0.844 5.314 4.470 0.000 0.000 0.289 20 S C -1.101 173.578 174.600 0.130 0.000 1.115 20 S CA -0.960 57.336 58.200 0.160 0.000 0.889 20 S CB 1.932 65.245 63.200 0.188 0.000 1.116 20 S HN 0.445 nan 8.310 nan 0.000 0.486 21 L N 1.560 122.814 121.223 0.053 0.000 2.313 21 L HA 0.594 4.934 4.340 0.000 0.000 0.283 21 L C -1.050 175.639 176.870 -0.302 0.000 1.013 21 L CA -0.756 54.110 54.840 0.043 0.000 0.816 21 L CB 1.397 43.517 42.059 0.102 0.000 1.236 21 L HN 0.600 nan 8.230 nan 0.000 0.419 22 D N 2.310 122.604 120.400 -0.176 0.000 2.192 22 D HA 0.501 5.141 4.640 0.000 0.000 0.246 22 D C -0.925 175.237 176.300 -0.231 0.000 1.042 22 D CA 0.008 53.838 54.000 -0.283 0.000 0.847 22 D CB 1.737 42.471 40.800 -0.109 0.000 1.186 22 D HN 0.031 nan 8.370 nan 0.000 0.461 23 F N 1.826 121.761 119.950 -0.026 0.000 2.388 23 F HA 0.399 4.926 4.527 0.000 0.000 0.358 23 F C 0.224 175.853 175.800 -0.285 0.000 1.122 23 F CA -1.060 56.881 58.000 -0.099 0.000 1.056 23 F CB 0.646 39.643 39.000 -0.004 0.000 1.155 23 F HN 0.083 nan 8.300 nan 0.000 0.461 24 I N 4.571 124.988 120.570 -0.254 0.000 2.287 24 I HA 0.249 4.419 4.170 0.000 0.000 0.290 24 I C -0.420 175.543 176.117 -0.256 0.000 1.069 24 I CA -0.226 60.895 61.300 -0.298 0.000 1.237 24 I CB 0.639 38.247 38.000 -0.655 0.000 1.418 24 I HN 0.189 nan 8.210 nan 0.000 0.481 25 V N 6.219 126.086 119.914 -0.078 0.000 2.328 25 V HA 0.369 4.489 4.120 0.000 0.000 0.278 25 V C 0.222 176.405 176.094 0.149 0.000 1.021 25 V CA -0.729 61.460 62.300 -0.184 0.000 0.838 25 V CB 1.270 32.996 31.823 -0.162 0.000 0.999 25 V HN 0.639 nan 8.190 nan 0.000 0.447 26 E N 4.004 124.215 120.200 0.018 0.000 2.222 26 E HA 0.427 4.777 4.350 0.000 0.000 0.272 26 E C -0.442 176.127 176.600 -0.050 0.000 0.982 26 E CA -0.675 55.579 56.400 -0.245 0.000 0.842 26 E CB 1.413 30.867 29.700 -0.410 0.000 1.144 26 E HN 0.867 nan 8.360 nan 0.000 0.397 27 N N 0.107 118.686 118.700 -0.201 0.000 2.604 27 N HA 0.038 4.778 4.740 0.000 0.000 0.297 27 N C 0.458 175.805 175.510 -0.272 0.000 1.266 27 N CA -0.147 52.677 53.050 -0.377 0.000 0.961 27 N CB 0.669 38.630 38.487 -0.878 0.000 1.166 27 N HN 0.349 nan 8.380 nan 0.000 0.601 28 S N -1.288 114.259 115.700 -0.255 0.000 2.507 28 S HA -0.014 4.456 4.470 0.000 0.000 0.235 28 S C 0.931 175.441 174.600 -0.150 0.000 0.988 28 S CA 0.279 58.378 58.200 -0.167 0.000 0.944 28 S CB -0.416 62.699 63.200 -0.143 0.000 0.762 28 S HN 0.594 nan 8.310 nan 0.000 0.526 29 R N 0.418 120.807 120.500 -0.184 0.000 2.362 29 R HA 0.321 4.661 4.340 0.000 0.000 0.227 29 R C 1.274 177.500 176.300 -0.124 0.000 0.905 29 R CA 0.355 56.374 56.100 -0.135 0.000 1.067 29 R CB 0.182 30.401 30.300 -0.134 0.000 1.078 29 R HN 0.529 nan 8.270 nan 0.000 0.516 30 G N 1.737 110.429 108.800 -0.180 0.000 2.141 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 30 G C -0.197 174.538 174.900 -0.275 0.000 0.982 30 G CA -0.079 44.900 45.100 -0.202 0.000 0.662 30 G HN 0.382 nan 8.290 nan 0.000 0.527 31 E N -1.028 119.020 120.200 -0.254 0.000 2.250 31 E HA 0.721 5.071 4.350 0.000 0.000 0.269 31 E C -0.526 175.957 176.600 -0.194 0.000 1.018 31 E CA -0.680 55.665 56.400 -0.092 0.000 0.873 31 E CB 0.904 30.653 29.700 0.080 0.000 1.134 31 E HN 0.176 nan 8.360 nan 0.000 0.403 32 F N 0.817 120.885 119.950 0.197 0.000 2.546 32 F HA 0.310 4.837 4.527 0.000 0.000 0.320 32 F C -0.416 175.335 175.800 -0.081 0.000 1.076 32 F CA -1.162 56.923 58.000 0.142 0.000 0.928 32 F CB 1.067 40.100 39.000 0.055 0.000 1.189 32 F HN 0.225 nan 8.300 nan 0.000 0.465 33 L N 4.151 125.262 121.223 -0.186 0.000 2.290 33 L HA 0.555 4.895 4.340 0.000 0.000 0.284 33 L C -1.187 175.543 176.870 -0.233 0.000 1.078 33 L CA 0.036 54.466 54.840 -0.684 0.000 0.815 33 L CB 0.181 41.610 42.059 -1.050 0.000 1.162 33 L HN 0.483 nan 8.230 nan 0.000 0.435 34 L N 4.683 125.811 121.223 -0.159 0.000 2.381 34 L HA 0.782 5.122 4.340 0.000 0.000 0.268 34 L C 0.203 177.162 176.870 0.148 0.000 0.997 34 L CA -0.688 54.187 54.840 0.058 0.000 0.818 34 L CB 2.080 44.224 42.059 0.141 0.000 1.310 34 L HN 0.730 nan 8.230 nan 0.000 0.416 35 G N 0.674 109.437 108.800 -0.061 0.000 2.448 35 G HA2 0.447 4.407 3.960 0.000 0.000 0.324 35 G HA3 0.447 4.407 3.960 0.000 0.000 0.324 35 G C -1.392 173.285 174.900 -0.371 0.000 1.203 35 G CA -0.535 44.220 45.100 -0.575 0.000 0.954 35 G HN 0.490 nan 8.290 nan 0.000 0.480 36 K N 1.635 121.566 120.400 -0.782 0.000 2.273 36 K HA 0.224 4.544 4.320 0.000 0.000 0.287 36 K C 0.353 176.749 176.600 -0.340 0.000 1.089 36 K CA -0.433 55.284 56.287 -0.950 0.000 0.909 36 K CB 0.327 31.915 32.500 -1.521 0.000 1.123 36 K HN 0.417 nan 8.250 nan 0.000 0.473 37 R N 1.910 122.325 120.500 -0.142 0.000 2.489 37 R HA -0.016 4.325 4.340 0.000 0.000 0.287 37 R C 1.143 177.329 176.300 -0.190 0.000 1.053 37 R CA 0.356 56.379 56.100 -0.128 0.000 1.036 37 R CB 0.512 30.748 30.300 -0.108 0.000 0.966 37 R HN 0.729 nan 8.270 nan 0.000 0.432 38 T N -1.648 112.777 114.554 -0.214 0.000 3.044 38 T HA 0.095 4.445 4.350 0.000 0.000 0.250 38 T C 0.594 175.220 174.700 -0.124 0.000 1.081 38 T CA -0.091 61.913 62.100 -0.159 0.000 1.040 38 T CB 0.217 68.999 68.868 -0.142 0.000 0.962 38 T HN 0.329 nan 8.240 nan 0.000 0.506 39 N N 1.460 120.078 118.700 -0.138 0.000 2.443 39 N HA 0.462 5.202 4.740 0.000 0.000 0.293 39 N C -0.457 174.991 175.510 -0.103 0.000 1.159 39 N CA -0.686 52.310 53.050 -0.089 0.000 0.904 39 N CB 1.537 39.987 38.487 -0.061 0.000 1.214 39 N HN 0.256 nan 8.380 nan 0.000 0.513 40 R N 0.816 121.275 120.500 -0.069 0.000 2.531 40 R HA 0.356 4.696 4.340 0.000 0.000 0.273 40 R C -1.850 174.396 176.300 -0.090 0.000 1.070 40 R CA -1.091 54.948 56.100 -0.102 0.000 1.112 40 R CB 0.258 30.503 30.300 -0.091 0.000 1.049 40 R HN 0.429 nan 8.270 nan 0.000 0.508 41 P HA 0.077 nan 4.420 nan 0.000 0.282 41 P C -0.588 176.371 177.300 -0.567 0.000 1.287 41 P CA -0.160 62.702 63.100 -0.396 0.000 0.792 41 P CB 0.633 31.979 31.700 -0.589 0.000 1.163 42 A N -1.641 120.855 122.820 -0.539 0.000 2.832 42 A HA -0.243 4.077 4.320 0.000 0.000 0.280 42 A C 0.622 178.214 177.584 0.014 0.000 1.464 42 A CA 0.993 52.842 52.037 -0.314 0.000 0.804 42 A CB -2.742 15.793 19.000 -0.776 0.000 1.020 42 A HN 0.687 nan 8.150 nan 0.000 0.563 43 Q N -0.831 118.971 119.800 0.002 0.000 2.330 43 Q HA 0.383 4.723 4.340 0.000 0.000 0.279 43 Q C 1.486 177.497 176.000 0.018 0.000 1.024 43 Q CA 1.362 57.153 55.803 -0.019 0.000 0.900 43 Q CB 0.130 28.838 28.738 -0.049 0.000 1.221 43 Q HN 1.938 nan 8.270 nan 0.000 0.396 44 G N 2.598 111.350 108.800 -0.080 0.000 2.179 44 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 44 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 44 G C -0.585 174.172 174.900 -0.239 0.000 0.977 44 G CA 0.236 45.226 45.100 -0.183 0.000 0.641 44 G HN 0.627 nan 8.290 nan 0.000 0.533 45 Y N -0.765 119.505 120.300 -0.049 0.000 2.376 45 Y HA 0.588 5.138 4.550 0.000 0.000 0.325 45 Y C 0.640 176.545 175.900 0.008 0.000 1.199 45 Y CA -1.009 57.136 58.100 0.075 0.000 1.206 45 Y CB 0.658 39.290 38.460 0.287 0.000 1.229 45 Y HN 0.172 nan 8.280 nan 0.000 0.480 46 W N 3.372 124.843 121.300 0.285 0.000 2.266 46 W HA 0.398 5.058 4.660 0.000 0.000 0.317 46 W C -0.715 175.969 176.519 0.274 0.000 1.310 46 W CA -0.019 57.435 57.345 0.182 0.000 1.207 46 W CB 0.276 29.778 29.460 0.069 0.000 1.199 46 W HN 0.255 nan 8.180 nan 0.000 0.544 47 F N 2.261 122.357 119.950 0.243 0.000 2.654 47 F HA 0.448 4.975 4.527 0.000 0.000 0.308 47 F C -0.036 175.841 175.800 0.128 0.000 1.108 47 F CA -1.443 56.658 58.000 0.168 0.000 0.957 47 F CB 0.991 40.054 39.000 0.104 0.000 1.309 47 F HN 0.123 nan 8.300 nan 0.000 0.446 48 V N 1.851 121.856 119.914 0.152 0.000 2.963 48 V HA 0.453 4.573 4.120 0.000 0.000 0.306 48 V C -2.628 173.650 176.094 0.305 0.000 1.077 48 V CA -1.447 60.963 62.300 0.184 0.000 1.124 48 V CB 0.018 31.894 31.823 0.089 0.000 0.987 48 V HN 0.560 nan 8.190 nan 0.000 0.487 49 P HA 0.603 nan 4.420 nan 0.000 0.271 49 P C 0.168 177.529 177.300 0.101 0.000 1.218 49 P CA 0.597 63.856 63.100 0.264 0.000 0.780 49 P CB 0.971 32.857 31.700 0.311 0.000 0.901 50 G N -0.203 108.597 108.800 0.001 0.000 2.328 50 G HA2 0.586 4.546 3.960 0.000 0.000 0.295 50 G HA3 0.586 4.546 3.960 0.000 0.000 0.295 50 G C -1.401 173.412 174.900 -0.145 0.000 1.413 50 G CA -0.063 44.842 45.100 -0.325 0.000 0.817 50 G HN 0.729 nan 8.290 nan 0.000 0.546 51 G N -1.041 107.663 108.800 -0.160 0.000 2.559 51 G HA2 0.739 4.699 3.960 0.000 0.000 0.291 51 G HA3 0.739 4.699 3.960 0.000 0.000 0.291 51 G C -0.685 174.245 174.900 0.050 0.000 1.424 51 G CA -0.338 44.756 45.100 -0.009 0.000 0.786 51 G HN 1.103 nan 8.290 nan 0.000 0.485 52 R N -0.650 119.918 120.500 0.114 0.000 2.500 52 R HA 0.677 5.017 4.340 0.000 0.000 0.275 52 R C -0.715 175.636 176.300 0.086 0.000 1.051 52 R CA -0.592 55.589 56.100 0.134 0.000 1.088 52 R CB 1.375 31.768 30.300 0.155 0.000 1.063 52 R HN 0.221 nan 8.270 nan 0.000 0.511 53 V N 2.871 122.841 119.914 0.093 0.000 2.546 53 V HA 0.109 4.229 4.120 0.000 0.000 0.284 53 V C 0.326 176.452 176.094 0.054 0.000 1.050 53 V CA -0.396 61.953 62.300 0.082 0.000 0.981 53 V CB 1.160 33.043 31.823 0.099 0.000 0.990 53 V HN 0.772 nan 8.190 nan 0.000 0.474 54 Q N 1.941 121.767 119.800 0.043 0.000 2.212 54 Q HA 0.388 4.728 4.340 0.000 0.000 0.238 54 Q C -0.224 175.791 176.000 0.024 0.000 0.955 54 Q CA -0.989 54.826 55.803 0.021 0.000 0.906 54 Q CB 0.947 29.698 28.738 0.022 0.000 1.215 54 Q HN 0.534 nan 8.270 nan 0.000 0.478 55 K N 1.421 121.828 120.400 0.012 0.000 2.484 55 K HA -0.105 4.215 4.320 0.000 0.000 0.280 55 K C -0.690 175.921 176.600 0.018 0.000 1.013 55 K CA 0.648 56.943 56.287 0.014 0.000 1.029 55 K CB 0.010 32.514 32.500 0.006 0.000 0.902 55 K HN 0.534 nan 8.250 nan 0.000 0.481 56 D N 1.461 121.873 120.400 0.020 0.000 3.059 56 D HA -0.213 4.427 4.640 0.000 0.000 0.220 56 D C -0.789 175.526 176.300 0.025 0.000 1.169 56 D CA 1.089 55.101 54.000 0.020 0.000 0.902 56 D CB -0.827 39.983 40.800 0.016 0.000 1.116 56 D HN 0.787 nan 8.370 nan 0.000 0.417 57 E N 0.801 121.020 120.200 0.032 0.000 2.174 57 E HA 0.332 4.682 4.350 0.000 0.000 0.282 57 E C 0.370 176.997 176.600 0.045 0.000 0.992 57 E CA -0.398 56.025 56.400 0.039 0.000 0.803 57 E CB 0.858 30.585 29.700 0.046 0.000 1.090 57 E HN 0.198 nan 8.360 nan 0.000 0.396 58 T N 1.346 115.925 114.554 0.042 0.000 2.860 58 T HA 0.114 4.464 4.350 0.000 0.000 0.299 58 T C 1.553 176.293 174.700 0.066 0.000 1.045 58 T CA -0.534 61.594 62.100 0.045 0.000 1.071 58 T CB 0.664 69.551 68.868 0.031 0.000 0.985 58 T HN 0.548 nan 8.240 nan 0.000 0.537 59 L N 0.491 121.760 121.223 0.077 0.000 2.083 59 L HA -0.081 4.259 4.340 0.000 0.000 0.209 59 L C 2.850 179.776 176.870 0.094 0.000 1.083 59 L CA 1.400 56.307 54.840 0.112 0.000 0.752 59 L CB -0.655 41.487 42.059 0.138 0.000 0.899 59 L HN 0.703 nan 8.230 nan 0.000 0.433 60 E N 0.473 120.698 120.200 0.041 0.000 2.051 60 E HA -0.195 4.156 4.350 0.000 0.000 0.192 60 E C 2.296 178.928 176.600 0.053 0.000 0.991 60 E CA 1.494 57.896 56.400 0.004 0.000 0.799 60 E CB -0.351 29.334 29.700 -0.024 0.000 0.748 60 E HN 0.449 nan 8.360 nan 0.000 0.449 61 A N 0.834 123.686 122.820 0.054 0.000 1.930 61 A HA 0.009 4.329 4.320 0.000 0.000 0.217 61 A C 2.348 179.983 177.584 0.086 0.000 1.175 61 A CA 1.631 53.703 52.037 0.057 0.000 0.627 61 A CB -0.771 18.253 19.000 0.040 0.000 0.815 61 A HN 0.273 nan 8.150 nan 0.000 0.443 62 A N -1.191 121.694 122.820 0.108 0.000 1.933 62 A HA -0.076 4.244 4.320 0.000 0.000 0.218 62 A C 2.045 179.730 177.584 0.169 0.000 1.175 62 A CA 1.524 53.636 52.037 0.125 0.000 0.628 62 A CB -0.727 18.353 19.000 0.133 0.000 0.814 62 A HN 0.624 nan 8.150 nan 0.000 0.444 63 F N 0.805 120.775 119.950 0.033 0.000 2.134 63 F HA -0.180 4.347 4.527 0.000 0.000 0.299 63 F C 2.321 178.101 175.800 -0.033 0.000 1.097 63 F CA 2.220 60.229 58.000 0.014 0.000 1.264 63 F CB -0.072 38.830 39.000 -0.164 0.000 1.001 63 F HN 0.352 nan 8.300 nan 0.000 0.479 64 E N -0.230 120.079 120.200 0.181 0.000 2.072 64 E HA -0.240 4.110 4.350 0.000 0.000 0.191 64 E C 2.298 178.904 176.600 0.011 0.000 0.985 64 E CA 1.031 57.470 56.400 0.066 0.000 0.801 64 E CB -0.308 29.425 29.700 0.055 0.000 0.750 64 E HN 0.380 nan 8.360 nan 0.000 0.452 65 R N 1.015 121.536 120.500 0.036 0.000 2.081 65 R HA -0.135 4.205 4.340 0.000 0.000 0.235 65 R C 2.291 178.613 176.300 0.036 0.000 1.131 65 R CA 1.086 57.203 56.100 0.027 0.000 0.960 65 R CB -0.145 30.177 30.300 0.037 0.000 0.856 65 R HN 0.141 nan 8.270 nan 0.000 0.436 66 L N 0.247 121.513 121.223 0.072 0.000 2.109 66 L HA -0.102 4.238 4.340 0.000 0.000 0.207 66 L C 2.663 179.639 176.870 0.175 0.000 1.086 66 L CA 1.645 56.579 54.840 0.157 0.000 0.760 66 L CB -0.554 41.652 42.059 0.245 0.000 0.910 66 L HN 0.437 nan 8.230 nan 0.000 0.437 67 T N -2.535 111.965 114.554 -0.090 0.000 2.746 67 T HA -0.278 4.073 4.350 0.000 0.000 0.267 67 T C 1.782 176.433 174.700 -0.082 0.000 1.039 67 T CA 1.374 63.309 62.100 -0.275 0.000 1.142 67 T CB -0.330 68.175 68.868 -0.605 0.000 0.866 67 T HN 0.093 nan 8.240 nan 0.000 0.444 68 M N 2.515 122.082 119.600 -0.055 0.000 2.086 68 M HA 0.218 4.698 4.480 0.000 0.000 0.261 68 M C 2.486 178.793 176.300 0.010 0.000 1.067 68 M CA 1.628 56.914 55.300 -0.022 0.000 1.116 68 M CB -1.012 31.575 32.600 -0.021 0.000 1.348 68 M HN 0.358 nan 8.290 nan 0.000 0.407 69 A N -0.647 122.192 122.820 0.031 0.000 1.930 69 A HA -0.099 4.221 4.320 0.000 0.000 0.217 69 A C 2.048 179.685 177.584 0.087 0.000 1.175 69 A CA 1.664 53.727 52.037 0.044 0.000 0.627 69 A CB -0.604 18.418 19.000 0.037 0.000 0.815 69 A HN 0.573 nan 8.150 nan 0.000 0.443 70 E N -0.469 119.813 120.200 0.136 0.000 2.140 70 E HA 0.088 4.438 4.350 0.000 0.000 0.191 70 E C 1.640 178.332 176.600 0.154 0.000 0.973 70 E CA 0.752 57.276 56.400 0.207 0.000 0.829 70 E CB -0.024 29.869 29.700 0.322 0.000 0.781 70 E HN 0.656 nan 8.360 nan 0.000 0.466 71 L N -1.156 120.116 121.223 0.083 0.000 2.701 71 L HA 0.314 4.654 4.340 0.000 0.000 0.238 71 L C 1.246 178.115 176.870 -0.002 0.000 1.106 71 L CA 0.355 55.208 54.840 0.023 0.000 0.898 71 L CB 0.482 42.565 42.059 0.039 0.000 1.188 71 L HN 0.159 nan 8.230 nan 0.000 0.508 72 G N 1.716 110.520 108.800 0.006 0.000 2.155 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 72 G C -0.360 174.535 174.900 -0.010 0.000 0.983 72 G CA 0.512 45.611 45.100 -0.002 0.000 0.676 72 G HN 0.195 nan 8.290 nan 0.000 0.528 73 L N -0.038 121.174 121.223 -0.018 0.000 2.482 73 L HA 0.700 5.040 4.340 0.000 0.000 0.269 73 L C 0.111 176.943 176.870 -0.065 0.000 0.967 73 L CA -1.232 53.590 54.840 -0.030 0.000 0.851 73 L CB 1.527 43.577 42.059 -0.015 0.000 1.242 73 L HN 0.229 nan 8.230 nan 0.000 0.404 74 R N 4.974 125.439 120.500 -0.058 0.000 2.267 74 R HA 0.645 4.986 4.340 0.000 0.000 0.319 74 R C -1.481 174.768 176.300 -0.085 0.000 1.067 74 R CA -0.232 55.825 56.100 -0.071 0.000 0.936 74 R CB 0.401 30.676 30.300 -0.041 0.000 1.006 74 R HN 0.769 nan 8.270 nan 0.000 0.452 75 L N 6.761 127.913 121.223 -0.117 0.000 2.354 75 L HA 0.595 4.935 4.340 0.000 0.000 0.269 75 L C -2.117 174.771 176.870 0.030 0.000 1.005 75 L CA -2.455 52.325 54.840 -0.102 0.000 0.819 75 L CB 2.448 44.349 42.059 -0.262 0.000 1.311 75 L HN 0.604 nan 8.230 nan 0.000 0.423 76 P HA 0.163 nan 4.420 nan 0.000 0.281 76 P C 0.762 177.778 177.300 -0.474 0.000 1.249 76 P CA -0.360 62.662 63.100 -0.130 0.000 0.810 76 P CB 1.661 33.281 31.700 -0.133 0.000 1.008 77 I N 1.666 121.787 120.570 -0.748 0.000 2.454 77 I HA -0.230 3.940 4.170 0.000 0.000 0.254 77 I C 1.820 177.459 176.117 -0.797 0.000 1.156 77 I CA 1.921 62.351 61.300 -1.449 0.000 1.433 77 I CB -0.249 37.209 38.000 -0.903 0.000 1.082 77 I HN 0.410 nan 8.210 nan 0.000 0.432 78 T N -1.260 113.045 114.554 -0.416 0.000 2.977 78 T HA -0.056 4.294 4.350 0.000 0.000 0.271 78 T C 1.766 176.364 174.700 -0.169 0.000 1.105 78 T CA 0.870 62.840 62.100 -0.216 0.000 1.116 78 T CB -0.495 68.293 68.868 -0.133 0.000 0.878 78 T HN 0.400 nan 8.240 nan 0.000 0.509 79 A N 1.410 124.084 122.820 -0.243 0.000 2.119 79 A HA 0.501 4.821 4.320 0.000 0.000 0.216 79 A C 1.518 179.097 177.584 -0.008 0.000 1.152 79 A CA 0.441 52.401 52.037 -0.129 0.000 0.708 79 A CB -0.779 18.109 19.000 -0.187 0.000 0.805 79 A HN 0.653 nan 8.150 nan 0.000 0.460 80 G N -0.669 108.094 108.800 -0.063 0.000 2.377 80 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 80 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 80 G C -0.394 174.767 174.900 0.435 0.000 1.150 80 G CA -0.395 44.910 45.100 0.343 0.000 0.847 80 G HN 0.331 nan 8.290 nan 0.000 0.501 81 Q N 1.952 122.039 119.800 0.478 0.000 2.331 81 Q HA 0.255 4.596 4.340 0.000 0.000 0.257 81 Q C -0.816 175.437 176.000 0.423 0.000 0.957 81 Q CA -0.824 55.214 55.803 0.392 0.000 0.923 81 Q CB 0.752 29.672 28.738 0.303 0.000 1.212 81 Q HN 0.412 nan 8.270 nan 0.000 0.443 82 F N 4.312 124.379 119.950 0.195 0.000 2.608 82 F HA -0.071 4.456 4.527 0.000 0.000 0.380 82 F C -0.809 175.044 175.800 0.089 0.000 1.083 82 F CA 0.652 58.580 58.000 -0.120 0.000 1.266 82 F CB 0.354 39.299 39.000 -0.090 0.000 1.076 82 F HN 0.630 nan 8.300 nan 0.000 0.574 83 Y N 4.817 124.566 120.300 -0.918 0.000 2.715 83 Y HA 0.448 4.998 4.550 0.000 0.000 0.255 83 Y C 0.425 176.050 175.900 -0.457 0.000 1.139 83 Y CA 0.015 57.818 58.100 -0.495 0.000 1.151 83 Y CB 0.303 38.603 38.460 -0.266 0.000 1.201 83 Y HN 0.927 nan 8.280 nan 0.000 0.556 84 G N -0.027 108.046 108.800 -1.212 0.000 2.663 84 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 84 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 84 G C -1.675 172.956 174.900 -0.448 0.000 1.288 84 G CA -0.684 43.958 45.100 -0.763 0.000 0.836 84 G HN 0.132 nan 8.290 nan 0.000 0.584 85 V N 0.500 120.211 119.914 -0.338 0.000 2.435 85 V HA 0.802 4.922 4.120 0.000 0.000 0.290 85 V C -0.170 175.701 176.094 -0.371 0.000 1.030 85 V CA -0.180 62.062 62.300 -0.095 0.000 0.881 85 V CB 1.188 33.036 31.823 0.041 0.000 0.983 85 V HN 0.735 nan 8.190 nan 0.000 0.445 86 W N 2.191 123.504 121.300 0.022 0.000 2.929 86 W HA 0.742 5.402 4.660 0.000 0.000 0.345 86 W C -0.447 176.046 176.519 -0.042 0.000 1.151 86 W CA -0.786 56.570 57.345 0.018 0.000 1.111 86 W CB 1.303 30.811 29.460 0.079 0.000 1.449 86 W HN 0.506 nan 8.180 nan 0.000 0.572 87 Q N 0.970 120.909 119.800 0.233 0.000 2.285 87 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 87 Q C -1.513 174.498 176.000 0.017 0.000 1.030 87 Q CA -0.872 54.934 55.803 0.006 0.000 0.788 87 Q CB 2.276 31.019 28.738 0.009 0.000 1.266 87 Q HN 0.701 nan 8.270 nan 0.000 0.438 88 H N 2.307 121.214 119.070 -0.272 0.000 2.547 88 H HA 0.510 5.066 4.556 0.000 0.000 0.342 88 H C -1.364 173.622 175.328 -0.570 0.000 1.048 88 H CA -0.744 55.118 56.048 -0.310 0.000 1.204 88 H CB 1.228 30.955 29.762 -0.059 0.000 1.493 88 H HN 0.461 nan 8.280 nan 0.000 0.511 89 F N 2.706 122.524 119.950 -0.221 0.000 2.467 89 F HA 0.355 4.882 4.527 0.000 0.000 0.336 89 F C -0.784 174.741 175.800 -0.459 0.000 1.123 89 F CA -0.756 57.120 58.000 -0.207 0.000 0.964 89 F CB 1.018 39.935 39.000 -0.138 0.000 1.136 89 F HN 0.443 nan 8.300 nan 0.000 0.447 90 Y N 1.137 121.608 120.300 0.285 0.000 2.499 90 Y HA 0.310 4.860 4.550 0.000 0.000 0.347 90 Y C 0.608 176.587 175.900 0.131 0.000 0.987 90 Y CA -1.133 57.071 58.100 0.173 0.000 1.044 90 Y CB 1.363 39.896 38.460 0.121 0.000 1.245 90 Y HN 0.480 nan 8.280 nan 0.000 0.461 91 D N 0.446 120.991 120.400 0.242 0.000 2.347 91 D HA -0.041 4.599 4.640 0.000 0.000 0.215 91 D C 0.055 176.399 176.300 0.074 0.000 0.976 91 D CA 1.047 55.128 54.000 0.135 0.000 0.884 91 D CB 0.118 40.977 40.800 0.098 0.000 0.915 91 D HN 0.687 nan 8.370 nan 0.000 0.526 92 D N -0.305 120.137 120.400 0.069 0.000 2.689 92 D HA 0.240 4.880 4.640 0.000 0.000 0.255 92 D C 0.042 176.272 176.300 -0.117 0.000 1.113 92 D CA -0.705 53.251 54.000 -0.073 0.000 1.115 92 D CB 0.987 41.742 40.800 -0.074 0.000 1.334 92 D HN 0.034 nan 8.370 nan 0.000 0.621 93 N N -1.907 116.627 118.700 -0.277 0.000 2.934 93 N HA 0.099 4.839 4.740 0.000 0.000 0.253 93 N C 0.816 176.175 175.510 -0.252 0.000 1.466 93 N CA -0.782 52.109 53.050 -0.264 0.000 0.858 93 N CB 1.024 39.189 38.487 -0.536 0.000 1.459 93 N HN 0.415 nan 8.380 nan 0.000 0.532 94 F N 0.461 120.321 119.950 -0.148 0.000 2.147 94 F HA -0.172 4.356 4.527 0.000 0.000 0.301 94 F C 2.021 177.782 175.800 -0.065 0.000 1.084 94 F CA 1.798 59.768 58.000 -0.051 0.000 1.268 94 F CB -0.692 38.368 39.000 0.101 0.000 1.009 94 F HN 0.500 nan 8.300 nan 0.000 0.486 95 S N -0.925 114.080 115.700 -1.159 0.000 2.548 95 S HA 0.595 5.065 4.470 0.000 0.000 0.215 95 S C 0.922 175.239 174.600 -0.472 0.000 0.976 95 S CA 0.070 57.782 58.200 -0.814 0.000 0.908 95 S CB -0.078 62.506 63.200 -1.026 0.000 0.781 95 S HN 1.030 nan 8.310 nan 0.000 0.519 96 G N 0.956 109.479 108.800 -0.462 0.000 2.403 96 G HA2 0.207 4.167 3.960 0.000 0.000 0.223 96 G HA3 0.207 4.167 3.960 0.000 0.000 0.223 96 G C -0.010 174.687 174.900 -0.337 0.000 1.287 96 G CA 0.067 44.976 45.100 -0.319 0.000 0.982 96 G HN 0.651 nan 8.290 nan 0.000 0.471 97 T N -1.932 112.472 114.554 -0.251 0.000 3.174 97 T HA 0.331 4.681 4.350 0.000 0.000 0.269 97 T C 0.437 175.030 174.700 -0.178 0.000 1.017 97 T CA 0.946 62.930 62.100 -0.193 0.000 0.899 97 T CB 0.475 69.282 68.868 -0.102 0.000 1.077 97 T HN 0.279 nan 8.240 nan 0.000 0.552 98 D N 1.369 121.617 120.400 -0.253 0.000 2.317 98 D HA 0.184 4.824 4.640 0.000 0.000 0.211 98 D C 0.317 176.668 176.300 0.086 0.000 0.966 98 D CA 0.645 54.603 54.000 -0.071 0.000 0.876 98 D CB 0.201 41.019 40.800 0.030 0.000 0.927 98 D HN 0.670 nan 8.370 nan 0.000 0.519 99 F N -1.423 118.498 119.950 -0.048 0.000 2.741 99 F HA 0.351 4.878 4.527 0.000 0.000 0.311 99 F C -0.192 175.607 175.800 -0.001 0.000 1.149 99 F CA -1.483 56.502 58.000 -0.025 0.000 0.930 99 F CB 0.639 39.618 39.000 -0.036 0.000 1.312 99 F HN -0.317 nan 8.300 nan 0.000 0.450 100 T N -1.352 113.352 114.554 0.250 0.000 2.874 100 T HA 0.696 5.046 4.350 0.000 0.000 0.281 100 T C -0.384 174.468 174.700 0.252 0.000 0.994 100 T CA -0.401 61.816 62.100 0.195 0.000 1.015 100 T CB 1.460 70.444 68.868 0.193 0.000 1.028 100 T HN 0.771 nan 8.240 nan 0.000 0.523 101 T N 1.203 115.904 114.554 0.244 0.000 2.863 101 T HA 0.434 4.784 4.350 0.000 0.000 0.285 101 T C -1.048 173.826 174.700 0.291 0.000 1.009 101 T CA -0.615 61.611 62.100 0.211 0.000 0.989 101 T CB 0.827 69.799 68.868 0.174 0.000 1.004 101 T HN 0.879 nan 8.240 nan 0.000 0.455 102 H N 1.918 120.999 119.070 0.017 0.000 2.744 102 H HA 0.481 5.037 4.556 0.000 0.000 0.339 102 H C -1.650 173.591 175.328 -0.145 0.000 1.004 102 H CA -0.882 55.161 56.048 -0.009 0.000 1.257 102 H CB 0.908 30.739 29.762 0.114 0.000 1.552 102 H HN 0.608 nan 8.280 nan 0.000 0.522 103 Y N 3.466 123.809 120.300 0.073 0.000 2.393 103 Y HA 0.350 4.900 4.550 0.000 0.000 0.341 103 Y C -0.355 175.464 175.900 -0.136 0.000 0.988 103 Y CA -1.031 57.034 58.100 -0.060 0.000 1.078 103 Y CB 2.132 40.585 38.460 -0.012 0.000 1.203 103 Y HN 0.302 nan 8.280 nan 0.000 0.453 104 V N 4.698 124.616 119.914 0.007 0.000 2.370 104 V HA 0.420 4.540 4.120 0.000 0.000 0.279 104 V C -0.481 175.655 176.094 0.070 0.000 1.029 104 V CA -0.744 61.572 62.300 0.025 0.000 0.870 104 V CB 1.179 33.008 31.823 0.011 0.000 0.984 104 V HN 0.531 nan 8.190 nan 0.000 0.451 105 V N 6.533 126.485 119.914 0.063 0.000 2.495 105 V HA 0.493 4.613 4.120 0.000 0.000 0.298 105 V C -0.246 175.988 176.094 0.233 0.000 1.031 105 V CA -0.634 61.717 62.300 0.085 0.000 0.871 105 V CB 1.879 33.629 31.823 -0.122 0.000 0.988 105 V HN 0.634 nan 8.190 nan 0.000 0.432 106 L N 4.416 125.792 121.223 0.255 0.000 2.262 106 L HA 0.642 4.982 4.340 0.000 0.000 0.288 106 L C 0.879 177.868 176.870 0.199 0.000 1.035 106 L CA -0.286 54.740 54.840 0.310 0.000 0.820 106 L CB 1.253 43.595 42.059 0.471 0.000 1.204 106 L HN 0.787 nan 8.230 nan 0.000 0.424 107 G N 2.474 111.295 108.800 0.035 0.000 2.415 107 G HA2 0.576 4.536 3.960 0.000 0.000 0.269 107 G HA3 0.576 4.536 3.960 0.000 0.000 0.269 107 G C -1.114 173.638 174.900 -0.247 0.000 1.209 107 G CA -0.124 44.926 45.100 -0.084 0.000 0.835 107 G HN 0.333 nan 8.290 nan 0.000 0.534 108 F N 0.025 120.089 119.950 0.190 0.000 2.561 108 F HA 0.510 5.037 4.527 0.000 0.000 0.313 108 F C 0.327 176.195 175.800 0.112 0.000 1.126 108 F CA -0.893 57.317 58.000 0.350 0.000 0.918 108 F CB 2.652 42.117 39.000 0.776 0.000 1.199 108 F HN 0.429 nan 8.300 nan 0.000 0.444 109 R N 3.984 124.544 120.500 0.099 0.000 2.514 109 R HA 0.818 5.158 4.340 0.000 0.000 0.301 109 R C -1.824 174.569 176.300 0.155 0.000 0.962 109 R CA -0.464 55.499 56.100 -0.229 0.000 0.882 109 R CB 1.271 31.116 30.300 -0.758 0.000 1.143 109 R HN 0.624 nan 8.270 nan 0.000 0.452 110 F N -0.067 119.938 119.950 0.091 0.000 2.703 110 F HA 0.452 4.979 4.527 0.000 0.000 0.308 110 F C -1.418 174.436 175.800 0.089 0.000 1.126 110 F CA -1.293 56.769 58.000 0.102 0.000 0.959 110 F CB 1.041 40.114 39.000 0.122 0.000 1.297 110 F HN 0.418 nan 8.300 nan 0.000 0.441 111 R N 2.077 122.732 120.500 0.258 0.000 2.474 111 R HA 0.856 5.196 4.340 0.000 0.000 0.295 111 R C -1.253 175.166 176.300 0.199 0.000 0.980 111 R CA -0.683 55.501 56.100 0.139 0.000 0.934 111 R CB 1.774 32.111 30.300 0.062 0.000 1.101 111 R HN 0.953 nan 8.270 nan 0.000 0.469 112 V N 0.022 120.020 119.914 0.141 0.000 3.155 112 V HA 0.873 4.993 4.120 0.000 0.000 0.313 112 V C -0.799 175.289 176.094 -0.010 0.000 1.162 112 V CA -1.083 61.286 62.300 0.116 0.000 1.048 112 V CB 1.744 33.689 31.823 0.204 0.000 1.092 112 V HN 0.885 nan 8.190 nan 0.000 0.447 113 A N 0.273 123.078 122.820 -0.025 0.000 2.252 113 A HA 0.512 4.832 4.320 0.000 0.000 0.309 113 A C 0.861 178.385 177.584 -0.100 0.000 1.285 113 A CA 0.100 52.082 52.037 -0.092 0.000 0.900 113 A CB 0.514 19.477 19.000 -0.062 0.000 1.157 113 A HN 1.112 nan 8.150 nan 0.000 0.536 114 E N 1.747 121.806 120.200 -0.234 0.000 2.147 114 E HA -0.282 4.068 4.350 0.000 0.000 0.199 114 E C 1.382 177.942 176.600 -0.066 0.000 1.005 114 E CA 1.936 58.211 56.400 -0.208 0.000 0.810 114 E CB 0.104 29.502 29.700 -0.503 0.000 0.736 114 E HN 0.812 nan 8.360 nan 0.000 0.460 115 E N 0.648 120.798 120.200 -0.084 0.000 2.333 115 E HA -0.169 4.181 4.350 0.000 0.000 0.198 115 E C 1.024 177.612 176.600 -0.020 0.000 1.007 115 E CA 1.167 57.540 56.400 -0.045 0.000 0.845 115 E CB 0.072 29.740 29.700 -0.053 0.000 0.766 115 E HN 0.391 nan 8.360 nan 0.000 0.507 116 E N -0.642 119.549 120.200 -0.014 0.000 2.474 116 E HA 0.133 4.483 4.350 0.000 0.000 0.195 116 E C -0.017 176.590 176.600 0.012 0.000 1.039 116 E CA -0.226 56.172 56.400 -0.003 0.000 0.881 116 E CB 0.366 30.063 29.700 -0.006 0.000 0.970 116 E HN 0.239 nan 8.360 nan 0.000 0.486 117 L N 0.965 122.205 121.223 0.029 0.000 2.421 117 L HA 0.313 4.653 4.340 0.000 0.000 0.263 117 L C -0.220 176.655 176.870 0.008 0.000 1.122 117 L CA -0.749 54.110 54.840 0.031 0.000 0.804 117 L CB 0.769 42.871 42.059 0.072 0.000 1.150 117 L HN 0.050 nan 8.230 nan 0.000 0.457 118 L N 2.975 124.193 121.223 -0.009 0.000 2.488 118 L HA 0.380 4.720 4.340 0.000 0.000 0.250 118 L C -0.540 176.308 176.870 -0.036 0.000 1.280 118 L CA 0.013 54.846 54.840 -0.012 0.000 0.929 118 L CB 0.656 42.714 42.059 -0.003 0.000 1.200 118 L HN 0.372 nan 8.230 nan 0.000 0.495 119 L N 5.763 126.930 121.223 -0.094 0.000 2.477 119 L HA 0.257 4.597 4.340 0.000 0.000 0.272 119 L C -1.563 175.284 176.870 -0.039 0.000 1.157 119 L CA -1.196 53.507 54.840 -0.227 0.000 0.889 119 L CB 0.027 41.704 42.059 -0.636 0.000 1.158 119 L HN 0.425 nan 8.230 nan 0.000 0.473 120 P HA 0.134 nan 4.420 nan 0.000 0.276 120 P C -0.654 176.802 177.300 0.261 0.000 1.252 120 P CA -0.478 62.706 63.100 0.140 0.000 0.802 120 P CB 1.062 32.832 31.700 0.116 0.000 1.035 121 D N -1.134 119.365 120.400 0.166 0.000 2.395 121 D HA -0.072 4.568 4.640 0.000 0.000 0.213 121 D C 1.167 177.505 176.300 0.064 0.000 1.110 121 D CA 0.075 54.161 54.000 0.144 0.000 0.835 121 D CB -0.307 40.553 40.800 0.101 0.000 0.965 121 D HN 0.566 nan 8.370 nan 0.000 0.505 122 E N 0.882 121.111 120.200 0.049 0.000 2.072 122 E HA -0.225 4.125 4.350 0.000 0.000 0.191 122 E C 1.386 177.946 176.600 -0.067 0.000 0.985 122 E CA 0.907 57.303 56.400 -0.006 0.000 0.801 122 E CB -0.269 29.427 29.700 -0.007 0.000 0.750 122 E HN 0.294 nan 8.360 nan 0.000 0.452 123 Q N -0.602 119.122 119.800 -0.126 0.000 2.281 123 Q HA 0.185 4.525 4.340 0.000 0.000 0.215 123 Q C -0.393 175.225 176.000 -0.636 0.000 0.867 123 Q CA 0.095 55.684 55.803 -0.358 0.000 0.940 123 Q CB 0.790 29.263 28.738 -0.442 0.000 1.111 123 Q HN 0.382 nan 8.270 nan 0.000 0.513 124 H N -0.341 118.650 119.070 -0.131 0.000 2.806 124 H HA 0.081 4.637 4.556 0.000 0.000 0.367 124 H C -0.621 174.527 175.328 -0.300 0.000 1.136 124 H CA -0.807 55.041 56.048 -0.332 0.000 1.178 124 H CB 1.350 30.698 29.762 -0.690 0.000 1.718 124 H HN 0.066 nan 8.280 nan 0.000 0.540 125 D N -0.239 120.040 120.400 -0.202 0.000 2.349 125 D HA 0.095 4.735 4.640 0.000 0.000 0.214 125 D C -0.174 176.041 176.300 -0.142 0.000 1.063 125 D CA 0.255 54.171 54.000 -0.140 0.000 0.847 125 D CB 0.745 41.473 40.800 -0.121 0.000 0.933 125 D HN 0.383 nan 8.370 nan 0.000 0.513 126 D N -1.457 118.772 120.400 -0.286 0.000 2.683 126 D HA 0.314 4.954 4.640 0.000 0.000 0.246 126 D C -1.954 174.188 176.300 -0.263 0.000 1.238 126 D CA -0.584 53.346 54.000 -0.117 0.000 0.759 126 D CB 1.000 41.816 40.800 0.025 0.000 1.349 126 D HN -0.108 nan 8.370 nan 0.000 0.426 127 Y N 0.401 120.824 120.300 0.206 0.000 2.492 127 Y HA 0.646 5.196 4.550 0.000 0.000 0.346 127 Y C 0.180 176.172 175.900 0.153 0.000 0.997 127 Y CA -0.747 57.451 58.100 0.165 0.000 1.025 127 Y CB 2.246 40.697 38.460 -0.016 0.000 1.263 127 Y HN 0.060 nan 8.280 nan 0.000 0.454 128 R N 1.099 121.698 120.500 0.166 0.000 2.771 128 R HA 0.421 4.761 4.340 0.000 0.000 0.274 128 R C -2.077 174.098 176.300 -0.207 0.000 0.987 128 R CA -0.959 55.121 56.100 -0.032 0.000 0.908 128 R CB 2.165 32.309 30.300 -0.260 0.000 1.213 128 R HN 0.668 nan 8.270 nan 0.000 0.468 129 W N 3.401 124.693 121.300 -0.012 0.000 2.294 129 W HA 0.474 5.134 4.660 0.000 0.000 0.314 129 W C -0.588 175.888 176.519 -0.071 0.000 1.044 129 W CA -0.338 56.989 57.345 -0.029 0.000 1.284 129 W CB 0.870 30.306 29.460 -0.039 0.000 1.231 129 W HN 0.117 nan 8.180 nan 0.000 0.419 130 L N 3.085 124.357 121.223 0.081 0.000 2.333 130 L HA 0.601 4.941 4.340 0.000 0.000 0.269 130 L C 0.835 177.723 176.870 0.030 0.000 1.010 130 L CA -1.132 53.698 54.840 -0.015 0.000 0.818 130 L CB 1.935 43.903 42.059 -0.152 0.000 1.306 130 L HN 0.336 nan 8.230 nan 0.000 0.430 131 T N -2.037 112.520 114.554 0.004 0.000 2.899 131 T HA 0.212 4.562 4.350 0.000 0.000 0.295 131 T C -1.982 172.698 174.700 -0.032 0.000 1.033 131 T CA -1.491 60.635 62.100 0.044 0.000 1.084 131 T CB 1.263 70.146 68.868 0.024 0.000 0.979 131 T HN 0.328 nan 8.240 nan 0.000 0.532 132 P HA -0.101 nan 4.420 nan 0.000 0.216 132 P C 1.110 178.361 177.300 -0.082 0.000 1.153 132 P CA 1.070 64.100 63.100 -0.117 0.000 0.858 132 P CB 0.007 31.751 31.700 0.074 0.000 0.789 133 D N -0.896 119.491 120.400 -0.021 0.000 2.117 133 D HA -0.128 4.512 4.640 0.000 0.000 0.197 133 D C 2.001 178.270 176.300 -0.052 0.000 0.987 133 D CA 1.617 55.604 54.000 -0.022 0.000 0.829 133 D CB -0.792 40.006 40.800 -0.002 0.000 0.961 133 D HN 0.075 nan 8.370 nan 0.000 0.460 134 A N 0.915 123.694 122.820 -0.069 0.000 1.873 134 A HA -0.128 4.192 4.320 0.000 0.000 0.215 134 A C 2.260 179.767 177.584 -0.128 0.000 1.186 134 A CA 1.631 53.614 52.037 -0.091 0.000 0.616 134 A CB -0.750 18.194 19.000 -0.094 0.000 0.823 134 A HN 0.331 nan 8.150 nan 0.000 0.442 135 L N -1.662 119.454 121.223 -0.180 0.000 2.141 135 L HA 0.042 4.382 4.340 0.000 0.000 0.209 135 L C 2.018 178.804 176.870 -0.140 0.000 1.094 135 L CA 1.488 56.202 54.840 -0.211 0.000 0.763 135 L CB -0.897 40.956 42.059 -0.344 0.000 0.908 135 L HN 0.231 nan 8.230 nan 0.000 0.437 136 L N 0.343 121.498 121.223 -0.113 0.000 2.275 136 L HA -0.044 4.296 4.340 0.000 0.000 0.215 136 L C 2.669 179.515 176.870 -0.040 0.000 1.119 136 L CA 0.901 55.709 54.840 -0.053 0.000 0.790 136 L CB -0.660 41.385 42.059 -0.022 0.000 0.919 136 L HN 0.487 nan 8.230 nan 0.000 0.443 137 A N -1.672 121.118 122.820 -0.049 0.000 2.218 137 A HA 0.038 4.358 4.320 0.000 0.000 0.209 137 A C 1.207 178.771 177.584 -0.034 0.000 1.168 137 A CA 0.258 52.274 52.037 -0.037 0.000 0.804 137 A CB -0.020 18.957 19.000 -0.038 0.000 0.834 137 A HN 0.229 nan 8.150 nan 0.000 0.482 138 S N 0.164 115.840 115.700 -0.040 0.000 2.456 138 S HA 0.282 4.752 4.470 0.000 0.000 0.316 138 S C 0.877 175.489 174.600 0.021 0.000 1.089 138 S CA -0.102 58.085 58.200 -0.022 0.000 1.101 138 S CB 0.850 64.014 63.200 -0.060 0.000 0.995 138 S HN 0.544 nan 8.310 nan 0.000 0.468 139 E N 3.779 124.002 120.200 0.039 0.000 2.418 139 E HA -0.086 4.265 4.350 0.000 0.000 0.197 139 E C 0.438 177.133 176.600 0.158 0.000 1.026 139 E CA 0.678 57.124 56.400 0.075 0.000 0.862 139 E CB -0.155 29.579 29.700 0.058 0.000 0.799 139 E HN 0.523 nan 8.360 nan 0.000 0.518 140 N N 0.664 119.457 118.700 0.154 0.000 2.467 140 N HA 0.024 4.764 4.740 0.000 0.000 0.184 140 N C -0.395 175.384 175.510 0.448 0.000 1.106 140 N CA 0.306 53.506 53.050 0.250 0.000 0.892 140 N CB 0.560 39.199 38.487 0.252 0.000 0.969 140 N HN 0.019 nan 8.380 nan 0.000 0.454 141 V N 2.018 122.117 119.914 0.308 0.000 2.406 141 V HA 0.038 4.158 4.120 0.000 0.000 0.272 141 V C 0.538 176.789 176.094 0.262 0.000 1.043 141 V CA -0.889 61.590 62.300 0.297 0.000 0.915 141 V CB 0.911 32.788 31.823 0.091 0.000 0.988 141 V HN 0.322 nan 8.190 nan 0.000 0.466 142 H N 3.724 122.918 119.070 0.207 0.000 2.897 142 H HA 0.088 4.644 4.556 0.000 0.000 0.347 142 H C 1.289 176.533 175.328 -0.139 0.000 1.068 142 H CA 0.521 56.550 56.048 -0.031 0.000 1.426 142 H CB 1.610 31.360 29.762 -0.020 0.000 1.410 142 H HN 0.783 nan 8.280 nan 0.000 0.597 143 A N 4.865 127.445 122.820 -0.400 0.000 1.948 143 A HA -0.263 4.057 4.320 0.000 0.000 0.220 143 A C 2.068 179.550 177.584 -0.170 0.000 1.177 143 A CA 1.717 53.620 52.037 -0.224 0.000 0.636 143 A CB -0.226 18.625 19.000 -0.249 0.000 0.815 143 A HN 0.794 nan 8.150 nan 0.000 0.449 144 N N -0.154 118.545 118.700 -0.002 0.000 2.453 144 N HA -0.044 4.696 4.740 0.000 0.000 0.183 144 N C 1.643 176.674 175.510 -0.798 0.000 1.041 144 N CA 1.338 54.147 53.050 -0.402 0.000 0.900 144 N CB -0.169 37.972 38.487 -0.577 0.000 0.961 144 N HN 0.467 nan 8.380 nan 0.000 0.443 145 S N 0.163 115.432 115.700 -0.719 0.000 2.441 145 S HA 0.164 4.634 4.470 0.000 0.000 0.224 145 S C 1.802 176.258 174.600 -0.239 0.000 1.043 145 S CA -0.040 57.798 58.200 -0.603 0.000 0.948 145 S CB 0.510 63.331 63.200 -0.632 0.000 0.810 145 S HN 0.275 nan 8.310 nan 0.000 0.504 146 R N 1.279 121.675 120.500 -0.174 0.000 2.105 146 R HA -0.091 4.249 4.340 0.000 0.000 0.239 146 R C 2.314 178.584 176.300 -0.051 0.000 1.135 146 R CA 1.668 57.757 56.100 -0.020 0.000 0.967 146 R CB -0.873 29.396 30.300 -0.051 0.000 0.861 146 R HN 0.478 nan 8.270 nan 0.000 0.442 147 V N -1.870 117.880 119.914 -0.275 0.000 2.720 147 V HA -0.211 3.909 4.120 0.000 0.000 0.256 147 V C 1.509 177.375 176.094 -0.380 0.000 1.082 147 V CA 1.404 63.540 62.300 -0.273 0.000 1.101 147 V CB -0.944 30.736 31.823 -0.238 0.000 0.693 147 V HN 0.157 nan 8.190 nan 0.000 0.479 148 Y N 0.214 120.191 120.300 -0.538 0.000 2.574 148 Y HA 0.277 4.827 4.550 0.000 0.000 0.294 148 Y C 1.166 176.584 175.900 -0.804 0.000 1.142 148 Y CA -0.171 57.455 58.100 -0.791 0.000 1.314 148 Y CB -0.777 37.038 38.460 -1.076 0.000 0.991 148 Y HN 0.338 nan 8.280 nan 0.000 0.555 149 F N 0.000 119.920 119.950 -0.050 0.000 2.286 149 F HA 0.000 4.527 4.527 0.000 0.000 0.279 149 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 149 F CB 0.000 38.909 39.000 -0.151 0.000 1.145 149 F HN 0.000 nan 8.300 nan 0.000 0.574