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 3fh2_1_A DATA FIRST_RESID -1 DATA SEQUENCE QAMFERFTDR ARRVIVLAQE EARMLNHNYI GTEHILLGLI HEGEGVAAKA DATA SEQUENCE LESMGISLDA VRQEVEEIIG QGSQPTTGHI PFTPRAKKVL ELSLREGLQM DATA SEQUENCE GHKYIGTEFL LLGLIREGEG VAAQVLVKLG ADLPRVRQQV IQLLSG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.918 176.000 -0.136 0.000 1.003 -1 Q CA 0.000 55.638 55.803 -0.275 0.000 1.022 -1 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 0 A N 1.679 124.432 122.820 -0.111 0.000 1.986 0 A HA -0.202 4.118 4.320 0.001 0.000 0.220 0 A C 2.001 179.497 177.584 -0.146 0.000 1.171 0 A CA 1.949 53.938 52.037 -0.079 0.000 0.640 0 A CB -0.672 18.292 19.000 -0.060 0.000 0.811 0 A HN 0.470 nan 8.150 nan 0.000 0.451 1 M N -1.750 117.661 119.600 -0.314 0.000 2.144 1 M HA -0.193 4.287 4.480 0.001 0.000 0.260 1 M C 1.557 177.581 176.300 -0.458 0.000 1.067 1 M CA 1.599 56.652 55.300 -0.412 0.000 1.095 1 M CB -0.520 31.690 32.600 -0.650 0.000 1.365 1 M HN 0.473 nan 8.290 nan 0.000 0.406 2 F N 0.314 120.067 119.950 -0.329 0.000 2.661 2 F HA -0.050 4.477 4.527 0.000 0.000 0.298 2 F C 2.073 177.835 175.800 -0.062 0.000 1.137 2 F CA 0.666 58.406 58.000 -0.433 0.000 1.454 2 F CB -0.810 37.975 39.000 -0.357 0.000 1.103 2 F HN 0.212 nan 8.300 nan 0.000 0.577 3 E N 0.097 120.377 120.200 0.133 0.000 2.265 3 E HA -0.150 4.201 4.350 0.001 0.000 0.196 3 E C 1.764 178.536 176.600 0.286 0.000 0.996 3 E CA 0.703 57.213 56.400 0.183 0.000 0.832 3 E CB -0.133 29.643 29.700 0.127 0.000 0.756 3 E HN 0.416 nan 8.360 nan 0.000 0.491 4 R N -0.323 120.342 120.500 0.274 0.000 2.362 4 R HA 0.118 4.459 4.340 0.001 0.000 0.227 4 R C -0.332 176.267 176.300 0.498 0.000 0.905 4 R CA -0.257 56.024 56.100 0.301 0.000 1.067 4 R CB 0.414 30.748 30.300 0.057 0.000 1.078 4 R HN -0.058 nan 8.270 nan 0.000 0.516 5 F N 1.174 121.256 119.950 0.219 0.000 2.394 5 F HA 0.135 4.663 4.527 0.001 0.000 0.340 5 F C 1.400 177.324 175.800 0.208 0.000 1.105 5 F CA -1.389 56.745 58.000 0.224 0.000 1.124 5 F CB 0.945 40.113 39.000 0.281 0.000 1.145 5 F HN -0.069 nan 8.300 nan 0.000 0.505 6 T N -1.288 113.456 114.554 0.316 0.000 2.701 6 T HA 0.034 4.384 4.350 0.001 0.000 0.303 6 T C 1.061 175.877 174.700 0.194 0.000 1.030 6 T CA -0.235 61.993 62.100 0.213 0.000 1.010 6 T CB 0.581 69.535 68.868 0.143 0.000 1.007 6 T HN 0.620 nan 8.240 nan 0.000 0.532 7 D N -0.145 120.331 120.400 0.127 0.000 2.106 7 D HA -0.181 4.460 4.640 0.001 0.000 0.191 7 D C 2.318 178.677 176.300 0.098 0.000 0.997 7 D CA 1.491 55.551 54.000 0.100 0.000 0.834 7 D CB -0.110 40.728 40.800 0.063 0.000 0.956 7 D HN 0.634 nan 8.370 nan 0.000 0.448 8 R N -0.423 120.126 120.500 0.082 0.000 2.096 8 R HA -0.095 4.245 4.340 0.001 0.000 0.235 8 R C 2.133 178.489 176.300 0.094 0.000 1.127 8 R CA 1.353 57.493 56.100 0.067 0.000 0.968 8 R CB -0.284 30.040 30.300 0.039 0.000 0.861 8 R HN 0.244 nan 8.270 nan 0.000 0.440 9 A N 0.772 123.665 122.820 0.122 0.000 1.930 9 A HA -0.115 4.205 4.320 0.001 0.000 0.217 9 A C 2.089 179.860 177.584 0.311 0.000 1.175 9 A CA 1.080 53.210 52.037 0.154 0.000 0.627 9 A CB -0.321 18.706 19.000 0.045 0.000 0.815 9 A HN 0.320 nan 8.150 nan 0.000 0.443 10 R N -0.668 120.014 120.500 0.304 0.000 2.096 10 R HA -0.075 4.266 4.340 0.001 0.000 0.235 10 R C 2.378 178.730 176.300 0.086 0.000 1.127 10 R CA 1.525 57.734 56.100 0.182 0.000 0.968 10 R CB -0.248 30.116 30.300 0.108 0.000 0.861 10 R HN 0.475 nan 8.270 nan 0.000 0.440 11 R N 0.020 120.575 120.500 0.091 0.000 2.092 11 R HA -0.054 4.287 4.340 0.001 0.000 0.231 11 R C 2.246 178.597 176.300 0.085 0.000 1.119 11 R CA 0.962 57.102 56.100 0.066 0.000 0.970 11 R CB -0.268 30.067 30.300 0.058 0.000 0.864 11 R HN 0.034 nan 8.270 nan 0.000 0.440 12 V N 1.356 121.337 119.914 0.112 0.000 2.332 12 V HA -0.250 3.871 4.120 0.001 0.000 0.248 12 V C 2.164 178.345 176.094 0.146 0.000 1.055 12 V CA 1.487 63.863 62.300 0.126 0.000 1.038 12 V CB -0.355 31.541 31.823 0.122 0.000 0.651 12 V HN 0.263 nan 8.190 nan 0.000 0.450 13 I N -0.311 120.358 120.570 0.165 0.000 2.315 13 I HA -0.139 4.031 4.170 0.001 0.000 0.248 13 I C 2.459 178.622 176.117 0.076 0.000 1.117 13 I CA 1.309 62.714 61.300 0.175 0.000 1.404 13 I CB -1.198 36.901 38.000 0.165 0.000 1.071 13 I HN 0.174 nan 8.210 nan 0.000 0.419 14 V N 1.151 121.080 119.914 0.025 0.000 2.295 14 V HA -0.242 3.879 4.120 0.001 0.000 0.246 14 V C 2.599 178.701 176.094 0.014 0.000 1.049 14 V CA 1.473 63.770 62.300 -0.004 0.000 1.024 14 V CB -0.561 31.258 31.823 -0.007 0.000 0.648 14 V HN 0.318 nan 8.190 nan 0.000 0.447 15 L N 0.096 121.351 121.223 0.053 0.000 2.141 15 L HA -0.120 4.220 4.340 0.001 0.000 0.209 15 L C 2.689 179.587 176.870 0.048 0.000 1.094 15 L CA 1.286 56.162 54.840 0.060 0.000 0.763 15 L CB -0.786 41.353 42.059 0.132 0.000 0.908 15 L HN 0.354 nan 8.230 nan 0.000 0.437 16 A N -0.359 122.510 122.820 0.083 0.000 1.933 16 A HA -0.279 4.042 4.320 0.001 0.000 0.218 16 A C 2.293 179.888 177.584 0.018 0.000 1.175 16 A CA 1.816 53.918 52.037 0.108 0.000 0.628 16 A CB -0.495 18.622 19.000 0.194 0.000 0.814 16 A HN 0.486 nan 8.150 nan 0.000 0.444 17 Q N -0.344 119.430 119.800 -0.043 0.000 2.079 17 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 17 Q C 1.888 177.810 176.000 -0.131 0.000 0.974 17 Q CA 1.722 57.441 55.803 -0.141 0.000 0.840 17 Q CB -0.147 28.499 28.738 -0.152 0.000 0.898 17 Q HN 0.786 nan 8.270 nan 0.000 0.430 18 E N 0.128 120.278 120.200 -0.082 0.000 2.085 18 E HA -0.206 4.144 4.350 0.001 0.000 0.194 18 E C 1.996 178.543 176.600 -0.088 0.000 0.994 18 E CA 1.157 57.507 56.400 -0.084 0.000 0.801 18 E CB 0.023 29.681 29.700 -0.070 0.000 0.743 18 E HN 0.375 nan 8.360 nan 0.000 0.453 19 E N 0.532 120.701 120.200 -0.051 0.000 2.110 19 E HA -0.183 4.167 4.350 0.001 0.000 0.193 19 E C 2.102 178.713 176.600 0.017 0.000 0.988 19 E CA 1.004 57.409 56.400 0.009 0.000 0.804 19 E CB -0.193 29.571 29.700 0.107 0.000 0.745 19 E HN 0.254 nan 8.360 nan 0.000 0.458 20 A N 1.719 124.440 122.820 -0.164 0.000 1.902 20 A HA -0.178 4.143 4.320 0.001 0.000 0.217 20 A C 2.185 179.608 177.584 -0.268 0.000 1.181 20 A CA 1.251 53.023 52.037 -0.442 0.000 0.623 20 A CB -0.426 18.100 19.000 -0.791 0.000 0.818 20 A HN 0.099 nan 8.150 nan 0.000 0.443 21 R N -1.073 119.304 120.500 -0.206 0.000 2.096 21 R HA -0.066 4.274 4.340 0.001 0.000 0.235 21 R C 2.149 178.365 176.300 -0.141 0.000 1.127 21 R CA 1.654 57.656 56.100 -0.164 0.000 0.968 21 R CB -0.416 29.808 30.300 -0.128 0.000 0.861 21 R HN 0.561 nan 8.270 nan 0.000 0.440 22 M N 0.234 119.763 119.600 -0.119 0.000 2.279 22 M HA -0.125 4.355 4.480 0.001 0.000 0.264 22 M C 1.534 177.760 176.300 -0.122 0.000 1.062 22 M CA 1.405 56.645 55.300 -0.099 0.000 1.099 22 M CB 0.089 32.642 32.600 -0.079 0.000 1.394 22 M HN 0.104 nan 8.290 nan 0.000 0.426 23 L N -0.280 120.840 121.223 -0.172 0.000 2.667 23 L HA 0.157 4.498 4.340 0.001 0.000 0.232 23 L C 0.005 176.598 176.870 -0.462 0.000 1.138 23 L CA -0.351 54.306 54.840 -0.305 0.000 0.921 23 L CB -0.155 41.704 42.059 -0.334 0.000 1.180 23 L HN 0.315 nan 8.230 nan 0.000 0.487 24 N N 0.832 119.353 118.700 -0.298 0.000 2.716 24 N HA -0.228 4.512 4.740 0.001 0.000 0.250 24 N C -0.207 175.142 175.510 -0.268 0.000 1.033 24 N CA 0.945 53.852 53.050 -0.237 0.000 0.727 24 N CB -1.571 36.820 38.487 -0.160 0.000 0.950 24 N HN 0.550 nan 8.380 nan 0.000 0.541 25 H N 0.368 119.300 119.070 -0.230 0.000 2.489 25 H HA 0.233 4.789 4.556 0.000 0.000 0.322 25 H C 1.296 176.324 175.328 -0.500 0.000 1.091 25 H CA -0.853 54.934 56.048 -0.436 0.000 1.291 25 H CB 0.763 30.105 29.762 -0.699 0.000 1.436 25 H HN 0.220 nan 8.280 nan 0.000 0.480 26 N N 3.420 121.990 118.700 -0.217 0.000 2.376 26 N HA 0.006 4.746 4.740 0.001 0.000 0.249 26 N C -1.160 174.321 175.510 -0.049 0.000 1.140 26 N CA -0.288 52.696 53.050 -0.109 0.000 0.870 26 N CB -0.215 38.286 38.487 0.023 0.000 1.124 26 N HN 0.524 nan 8.380 nan 0.000 0.505 27 Y N -2.854 117.394 120.300 -0.087 0.000 2.609 27 Y HA 0.599 5.149 4.550 0.000 0.000 0.336 27 Y C -1.014 174.789 175.900 -0.162 0.000 1.129 27 Y CA -1.594 56.447 58.100 -0.099 0.000 1.040 27 Y CB 0.967 39.418 38.460 -0.015 0.000 1.310 27 Y HN -0.207 nan 8.280 nan 0.000 0.460 28 I N 2.891 123.465 120.570 0.007 0.000 2.306 28 I HA 0.552 4.722 4.170 0.001 0.000 0.288 28 I C 0.522 176.918 176.117 0.465 0.000 1.036 28 I CA -0.296 61.047 61.300 0.071 0.000 1.221 28 I CB 0.847 38.818 38.000 -0.048 0.000 1.385 28 I HN 0.926 nan 8.210 nan 0.000 0.472 29 G N 2.569 111.799 108.800 0.718 0.000 2.521 29 G HA2 0.305 4.265 3.960 0.001 0.000 0.323 29 G HA3 0.305 4.265 3.960 0.001 0.000 0.323 29 G C 1.117 176.191 174.900 0.290 0.000 1.211 29 G CA 0.113 45.495 45.100 0.471 0.000 0.979 29 G HN 0.622 nan 8.290 nan 0.000 0.490 30 T N -1.346 113.304 114.554 0.160 0.000 2.721 30 T HA -0.244 4.106 4.350 0.001 0.000 0.268 30 T C 1.893 176.623 174.700 0.050 0.000 1.038 30 T CA 2.263 64.421 62.100 0.097 0.000 1.145 30 T CB -0.414 68.484 68.868 0.050 0.000 0.858 30 T HN 0.663 nan 8.240 nan 0.000 0.459 31 E N 1.659 121.834 120.200 -0.041 0.000 2.085 31 E HA -0.265 4.086 4.350 0.001 0.000 0.194 31 E C 2.084 178.585 176.600 -0.165 0.000 0.994 31 E CA 1.801 58.109 56.400 -0.155 0.000 0.801 31 E CB -0.917 28.608 29.700 -0.291 0.000 0.743 31 E HN 0.759 nan 8.360 nan 0.000 0.453 32 H N 0.727 119.853 119.070 0.093 0.000 2.428 32 H HA 0.116 4.673 4.556 0.002 0.000 0.296 32 H C 2.470 177.858 175.328 0.101 0.000 1.062 32 H CA 1.056 57.155 56.048 0.084 0.000 1.350 32 H CB -0.003 29.798 29.762 0.065 0.000 1.403 32 H HN 0.189 nan 8.280 nan 0.000 0.533 33 I N 0.582 121.285 120.570 0.221 0.000 2.252 33 I HA -0.240 3.931 4.170 0.001 0.000 0.245 33 I C 2.538 178.730 176.117 0.124 0.000 1.102 33 I CA 0.626 62.041 61.300 0.191 0.000 1.385 33 I CB -0.124 37.990 38.000 0.191 0.000 1.064 33 I HN 0.101 nan 8.210 nan 0.000 0.414 34 L N 0.918 122.191 121.223 0.084 0.000 2.046 34 L HA -0.165 4.176 4.340 0.001 0.000 0.208 34 L C 2.302 179.208 176.870 0.060 0.000 1.077 34 L CA 1.799 56.670 54.840 0.053 0.000 0.747 34 L CB -0.608 41.466 42.059 0.025 0.000 0.896 34 L HN 0.124 nan 8.230 nan 0.000 0.432 35 L N -0.708 120.552 121.223 0.062 0.000 2.012 35 L HA -0.165 4.175 4.340 0.001 0.000 0.210 35 L C 2.542 179.477 176.870 0.108 0.000 1.073 35 L CA 1.428 56.311 54.840 0.072 0.000 0.748 35 L CB -1.504 40.593 42.059 0.063 0.000 0.891 35 L HN 0.459 nan 8.230 nan 0.000 0.431 36 G N 0.128 109.000 108.800 0.121 0.000 2.440 36 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 36 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 36 G C 1.588 176.569 174.900 0.135 0.000 1.154 36 G CA 0.915 46.099 45.100 0.141 0.000 0.767 36 G HN 0.227 nan 8.290 nan 0.000 0.552 37 L N 1.553 122.836 121.223 0.101 0.000 2.012 37 L HA -0.039 4.302 4.340 0.001 0.000 0.210 37 L C 2.737 179.639 176.870 0.052 0.000 1.073 37 L CA 1.949 56.828 54.840 0.066 0.000 0.748 37 L CB -0.378 41.708 42.059 0.045 0.000 0.891 37 L HN 0.493 nan 8.230 nan 0.000 0.431 38 I N -4.037 116.571 120.570 0.063 0.000 2.546 38 I HA -0.206 3.964 4.170 0.001 0.000 0.255 38 I C 2.510 178.667 176.117 0.067 0.000 1.163 38 I CA 1.441 62.771 61.300 0.049 0.000 1.457 38 I CB -1.019 37.008 38.000 0.044 0.000 1.092 38 I HN 0.369 nan 8.210 nan 0.000 0.434 39 H N 1.513 120.594 119.070 0.018 0.000 2.363 39 H HA -0.154 4.403 4.556 0.000 0.000 0.301 39 H C 2.125 177.461 175.328 0.014 0.000 1.074 39 H CA 1.701 57.760 56.048 0.017 0.000 1.354 39 H CB 0.210 29.985 29.762 0.023 0.000 1.397 39 H HN 0.382 nan 8.280 nan 0.000 0.516 40 E N 0.861 121.038 120.200 -0.039 0.000 2.051 40 E HA -0.118 4.232 4.350 0.001 0.000 0.192 40 E C 1.519 178.056 176.600 -0.104 0.000 0.991 40 E CA 1.268 57.618 56.400 -0.083 0.000 0.799 40 E CB -0.482 29.223 29.700 0.008 0.000 0.748 40 E HN 0.764 nan 8.360 nan 0.000 0.449 41 G N 0.934 109.698 108.800 -0.060 0.000 2.175 41 G HA2 -0.276 3.684 3.960 0.001 0.000 0.265 41 G HA3 -0.276 3.684 3.960 0.001 0.000 0.265 41 G C 0.687 175.557 174.900 -0.050 0.000 0.979 41 G CA 0.886 45.952 45.100 -0.057 0.000 0.663 41 G HN 0.386 nan 8.290 nan 0.000 0.533 42 E N -0.413 119.760 120.200 -0.045 0.000 2.641 42 E HA 0.256 4.606 4.350 0.001 0.000 0.224 42 E C 1.418 177.999 176.600 -0.032 0.000 0.951 42 E CA 0.534 56.912 56.400 -0.038 0.000 1.102 42 E CB 0.771 30.448 29.700 -0.038 0.000 1.091 42 E HN 0.518 nan 8.360 nan 0.000 0.507 43 G N 0.251 109.030 108.800 -0.034 0.000 2.583 43 G HA2 0.297 4.258 3.960 0.001 0.000 0.280 43 G HA3 0.297 4.258 3.960 0.001 0.000 0.280 43 G C 1.087 175.953 174.900 -0.057 0.000 1.376 43 G CA -0.356 44.720 45.100 -0.039 0.000 1.043 43 G HN -0.061 nan 8.290 nan 0.000 0.538 44 V N 0.818 120.685 119.914 -0.080 0.000 2.453 44 V HA -0.092 4.028 4.120 0.001 0.000 0.247 44 V C 3.260 179.283 176.094 -0.118 0.000 1.048 44 V CA 2.256 64.493 62.300 -0.105 0.000 1.049 44 V CB -0.878 30.855 31.823 -0.150 0.000 0.672 44 V HN 0.772 nan 8.190 nan 0.000 0.457 45 A N 0.428 123.172 122.820 -0.126 0.000 1.883 45 A HA -0.204 4.116 4.320 0.001 0.000 0.217 45 A C 2.449 179.989 177.584 -0.073 0.000 1.186 45 A CA 2.366 54.337 52.037 -0.111 0.000 0.624 45 A CB -0.861 18.081 19.000 -0.097 0.000 0.822 45 A HN 0.578 nan 8.150 nan 0.000 0.444 46 A N -0.361 122.425 122.820 -0.057 0.000 1.902 46 A HA -0.170 4.150 4.320 0.001 0.000 0.217 46 A C 2.099 179.658 177.584 -0.042 0.000 1.181 46 A CA 1.892 53.904 52.037 -0.042 0.000 0.623 46 A CB -0.434 18.545 19.000 -0.036 0.000 0.818 46 A HN 0.566 nan 8.150 nan 0.000 0.443 47 K N -0.248 120.123 120.400 -0.049 0.000 2.148 47 K HA 0.004 4.324 4.320 0.001 0.000 0.204 47 K C 2.245 178.816 176.600 -0.047 0.000 1.050 47 K CA 0.992 57.252 56.287 -0.044 0.000 0.942 47 K CB -0.288 32.185 32.500 -0.045 0.000 0.724 47 K HN 0.448 nan 8.250 nan 0.000 0.446 48 A N 1.345 124.128 122.820 -0.062 0.000 1.873 48 A HA -0.123 4.198 4.320 0.001 0.000 0.215 48 A C 2.109 179.666 177.584 -0.046 0.000 1.186 48 A CA 1.202 53.202 52.037 -0.062 0.000 0.616 48 A CB -0.617 18.331 19.000 -0.088 0.000 0.823 48 A HN 0.139 nan 8.150 nan 0.000 0.442 49 L N -0.703 120.494 121.223 -0.043 0.000 2.017 49 L HA -0.216 4.124 4.340 0.001 0.000 0.208 49 L C 2.632 179.487 176.870 -0.024 0.000 1.073 49 L CA 1.774 56.596 54.840 -0.030 0.000 0.745 49 L CB -0.621 41.423 42.059 -0.026 0.000 0.894 49 L HN 0.466 nan 8.230 nan 0.000 0.432 50 E N -0.457 119.729 120.200 -0.025 0.000 2.106 50 E HA -0.170 4.181 4.350 0.001 0.000 0.192 50 E C 2.328 178.917 176.600 -0.019 0.000 0.984 50 E CA 1.280 57.668 56.400 -0.020 0.000 0.806 50 E CB -0.045 29.644 29.700 -0.020 0.000 0.750 50 E HN 0.323 nan 8.360 nan 0.000 0.458 51 S N 0.681 116.367 115.700 -0.023 0.000 2.400 51 S HA -0.123 4.347 4.470 0.001 0.000 0.232 51 S C 1.773 176.362 174.600 -0.018 0.000 1.025 51 S CA 1.095 59.282 58.200 -0.021 0.000 0.993 51 S CB -0.066 63.119 63.200 -0.025 0.000 0.808 51 S HN 0.248 nan 8.310 nan 0.000 0.478 52 M N 0.230 119.818 119.600 -0.019 0.000 2.618 52 M HA 0.162 4.642 4.480 0.001 0.000 0.240 52 M C 1.388 177.680 176.300 -0.013 0.000 1.123 52 M CA 0.414 55.704 55.300 -0.016 0.000 1.060 52 M CB 0.047 32.636 32.600 -0.019 0.000 1.535 52 M HN 0.415 nan 8.290 nan 0.000 0.507 53 G N 1.949 110.741 108.800 -0.012 0.000 2.160 53 G HA2 -0.256 3.705 3.960 0.001 0.000 0.251 53 G HA3 -0.256 3.705 3.960 0.001 0.000 0.251 53 G C -0.027 174.868 174.900 -0.009 0.000 1.008 53 G CA -0.136 44.958 45.100 -0.010 0.000 0.724 53 G HN 0.495 nan 8.290 nan 0.000 0.514 54 I N 1.464 122.028 120.570 -0.010 0.000 2.315 54 I HA 0.356 4.526 4.170 0.001 0.000 0.291 54 I C 1.012 177.125 176.117 -0.008 0.000 1.006 54 I CA -0.446 60.849 61.300 -0.009 0.000 1.265 54 I CB 1.689 39.683 38.000 -0.010 0.000 1.387 54 I HN 0.162 nan 8.210 nan 0.000 0.475 55 S N 5.926 121.623 115.700 -0.005 0.000 2.533 55 S HA 0.185 4.655 4.470 0.001 0.000 0.282 55 S C 1.316 175.916 174.600 -0.000 0.000 1.304 55 S CA -0.438 57.760 58.200 -0.003 0.000 1.063 55 S CB 0.493 63.693 63.200 -0.000 0.000 0.881 55 S HN 0.563 nan 8.310 nan 0.000 0.493 56 L N 3.659 124.882 121.223 0.000 0.000 2.083 56 L HA -0.092 4.249 4.340 0.001 0.000 0.209 56 L C 2.076 178.954 176.870 0.014 0.000 1.083 56 L CA 1.156 56.000 54.840 0.006 0.000 0.752 56 L CB -0.530 41.532 42.059 0.005 0.000 0.899 56 L HN 0.611 nan 8.230 nan 0.000 0.433 57 D N 0.394 120.801 120.400 0.012 0.000 2.117 57 D HA -0.155 4.485 4.640 0.001 0.000 0.197 57 D C 2.249 178.556 176.300 0.013 0.000 0.987 57 D CA 1.544 55.553 54.000 0.015 0.000 0.829 57 D CB 0.023 40.830 40.800 0.012 0.000 0.961 57 D HN 0.312 nan 8.370 nan 0.000 0.460 58 A N 0.811 123.636 122.820 0.008 0.000 1.877 58 A HA -0.154 4.167 4.320 0.001 0.000 0.216 58 A C 2.585 180.173 177.584 0.007 0.000 1.186 58 A CA 1.367 53.407 52.037 0.006 0.000 0.620 58 A CB -0.825 18.177 19.000 0.003 0.000 0.822 58 A HN 0.141 nan 8.150 nan 0.000 0.443 59 V N 0.172 120.090 119.914 0.007 0.000 2.287 59 V HA -0.312 3.809 4.120 0.001 0.000 0.248 59 V C 2.667 178.768 176.094 0.011 0.000 1.053 59 V CA 2.475 64.780 62.300 0.007 0.000 1.027 59 V CB -0.872 30.956 31.823 0.008 0.000 0.646 59 V HN 0.702 nan 8.190 nan 0.000 0.447 60 R N 0.368 120.878 120.500 0.018 0.000 2.083 60 R HA -0.250 4.091 4.340 0.001 0.000 0.237 60 R C 2.551 178.860 176.300 0.015 0.000 1.137 60 R CA 2.179 58.292 56.100 0.021 0.000 0.951 60 R CB -0.338 29.980 30.300 0.030 0.000 0.851 60 R HN 0.809 nan 8.270 nan 0.000 0.434 61 Q N -0.245 119.563 119.800 0.013 0.000 2.096 61 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 61 Q C 1.559 177.564 176.000 0.009 0.000 0.982 61 Q CA 1.258 57.068 55.803 0.011 0.000 0.850 61 Q CB -0.262 28.481 28.738 0.010 0.000 0.901 61 Q HN 0.381 nan 8.270 nan 0.000 0.422 62 E N 0.924 121.128 120.200 0.007 0.000 2.047 62 E HA -0.100 4.250 4.350 0.001 0.000 0.191 62 E C 2.348 178.950 176.600 0.003 0.000 0.987 62 E CA 1.220 57.623 56.400 0.005 0.000 0.799 62 E CB -0.132 29.569 29.700 0.002 0.000 0.752 62 E HN 0.254 nan 8.360 nan 0.000 0.449 63 V N 1.760 121.674 119.914 0.001 0.000 2.295 63 V HA -0.236 3.885 4.120 0.001 0.000 0.246 63 V C 2.207 178.302 176.094 0.001 0.000 1.049 63 V CA 1.832 64.128 62.300 -0.008 0.000 1.024 63 V CB -0.478 31.335 31.823 -0.016 0.000 0.648 63 V HN 0.235 nan 8.190 nan 0.000 0.447 64 E N -0.264 119.943 120.200 0.011 0.000 2.110 64 E HA -0.267 4.084 4.350 0.001 0.000 0.193 64 E C 2.228 178.844 176.600 0.028 0.000 0.988 64 E CA 1.271 57.685 56.400 0.024 0.000 0.804 64 E CB -0.086 29.626 29.700 0.021 0.000 0.745 64 E HN 0.579 nan 8.360 nan 0.000 0.458 65 E N 1.274 121.485 120.200 0.019 0.000 2.077 65 E HA -0.164 4.187 4.350 0.001 0.000 0.193 65 E C 1.791 178.404 176.600 0.022 0.000 0.989 65 E CA 1.096 57.507 56.400 0.019 0.000 0.800 65 E CB -0.188 29.520 29.700 0.013 0.000 0.746 65 E HN 0.254 nan 8.360 nan 0.000 0.452 66 I N 0.849 121.430 120.570 0.017 0.000 2.202 66 I HA -0.203 3.967 4.170 0.001 0.000 0.242 66 I C 2.433 178.569 176.117 0.032 0.000 1.091 66 I CA 1.451 62.761 61.300 0.017 0.000 1.368 66 I CB -0.354 37.648 38.000 0.004 0.000 1.058 66 I HN 0.276 nan 8.210 nan 0.000 0.410 67 I N -1.898 118.699 120.570 0.044 0.000 3.228 67 I HA 0.329 4.499 4.170 0.001 0.000 0.279 67 I C 1.577 177.796 176.117 0.170 0.000 1.221 67 I CA 0.561 61.913 61.300 0.086 0.000 1.458 67 I CB -0.795 37.237 38.000 0.053 0.000 1.105 67 I HN 0.272 nan 8.210 nan 0.000 0.445 68 G N 2.173 111.044 108.800 0.119 0.000 2.614 68 G HA2 -0.262 3.699 3.960 0.001 0.000 0.303 68 G HA3 -0.262 3.699 3.960 0.001 0.000 0.303 68 G C -0.319 174.643 174.900 0.103 0.000 1.270 68 G CA 0.330 45.487 45.100 0.095 0.000 0.988 68 G HN 0.549 nan 8.290 nan 0.000 0.551 69 Q N 0.747 120.577 119.800 0.051 0.000 2.337 69 Q HA 0.603 4.943 4.340 0.001 0.000 0.266 69 Q C 0.642 176.617 176.000 -0.042 0.000 1.023 69 Q CA 0.136 55.899 55.803 -0.067 0.000 0.829 69 Q CB 1.436 30.145 28.738 -0.050 0.000 1.306 69 Q HN 1.028 nan 8.270 nan 0.000 0.449 70 G N 0.064 108.714 108.800 -0.249 0.000 2.557 70 G HA2 0.294 4.254 3.960 0.001 0.000 0.292 70 G HA3 0.294 4.254 3.960 0.001 0.000 0.292 70 G C 0.044 174.924 174.900 -0.034 0.000 1.237 70 G CA -0.280 44.789 45.100 -0.052 0.000 0.978 70 G HN 0.497 nan 8.290 nan 0.000 0.498 71 S N -1.039 114.677 115.700 0.027 0.000 2.843 71 S HA 0.201 4.672 4.470 0.001 0.000 0.249 71 S C -0.097 174.512 174.600 0.014 0.000 1.047 71 S CA -0.291 57.916 58.200 0.012 0.000 1.042 71 S CB -0.032 63.186 63.200 0.030 0.000 0.936 71 S HN 0.380 nan 8.310 nan 0.000 0.531 72 Q N 2.698 122.503 119.800 0.009 0.000 2.849 72 Q HA 0.368 4.709 4.340 0.001 0.000 0.289 72 Q C -2.921 173.057 176.000 -0.037 0.000 1.012 72 Q CA -2.060 53.746 55.803 0.005 0.000 0.899 72 Q CB 1.128 29.894 28.738 0.047 0.000 1.235 72 Q HN 0.336 nan 8.270 nan 0.000 0.457 73 P HA 0.088 nan 4.420 nan 0.000 0.265 73 P C -0.137 177.133 177.300 -0.051 0.000 1.193 73 P CA 0.434 63.498 63.100 -0.060 0.000 0.765 73 P CB 0.920 32.591 31.700 -0.049 0.000 0.823 74 T N 0.369 114.884 114.554 -0.066 0.000 2.843 74 T HA 0.480 4.830 4.350 0.001 0.000 0.302 74 T C 0.749 175.413 174.700 -0.060 0.000 1.232 74 T CA -0.172 61.895 62.100 -0.055 0.000 1.009 74 T CB 1.046 69.882 68.868 -0.054 0.000 1.254 74 T HN 0.424 nan 8.240 nan 0.000 0.504 75 T N -0.962 113.566 114.554 -0.044 0.000 2.971 75 T HA 0.384 4.735 4.350 0.001 0.000 0.252 75 T C 1.223 175.904 174.700 -0.032 0.000 1.022 75 T CA 0.494 62.570 62.100 -0.040 0.000 0.980 75 T CB -0.132 68.719 68.868 -0.028 0.000 1.044 75 T HN 0.714 nan 8.240 nan 0.000 0.501 76 G N 1.237 110.023 108.800 -0.024 0.000 2.590 76 G HA2 0.289 4.250 3.960 0.001 0.000 0.276 76 G HA3 0.289 4.250 3.960 0.001 0.000 0.276 76 G C -0.279 174.625 174.900 0.008 0.000 1.337 76 G CA -0.533 44.568 45.100 0.002 0.000 1.030 76 G HN 0.749 nan 8.290 nan 0.000 0.534 77 H N -1.117 117.918 119.070 -0.058 0.000 2.897 77 H HA 0.276 4.833 4.556 0.001 0.000 0.347 77 H C 0.152 175.425 175.328 -0.092 0.000 1.068 77 H CA -0.038 55.963 56.048 -0.078 0.000 1.426 77 H CB 0.228 29.953 29.762 -0.061 0.000 1.410 77 H HN 0.188 nan 8.280 nan 0.000 0.597 78 I N 8.275 128.480 120.570 -0.608 0.000 2.330 78 I HA 0.261 4.431 4.170 0.001 0.000 0.289 78 I C -2.109 173.504 176.117 -0.841 0.000 1.001 78 I CA -2.172 58.797 61.300 -0.552 0.000 1.193 78 I CB 1.631 39.392 38.000 -0.399 0.000 1.345 78 I HN 0.583 nan 8.210 nan 0.000 0.461 79 P HA 0.191 nan 4.420 nan 0.000 0.276 79 P C -0.789 176.382 177.300 -0.215 0.000 1.244 79 P CA -0.281 62.607 63.100 -0.353 0.000 0.801 79 P CB 0.624 32.307 31.700 -0.028 0.000 1.006 80 F N 0.295 120.275 119.950 0.050 0.000 2.471 80 F HA 0.126 4.653 4.527 0.000 0.000 0.353 80 F C 1.902 177.762 175.800 0.100 0.000 1.113 80 F CA 0.237 58.296 58.000 0.098 0.000 1.262 80 F CB -0.195 38.876 39.000 0.119 0.000 1.146 80 F HN 0.256 nan 8.300 nan 0.000 0.578 81 T N 0.898 115.643 114.554 0.318 0.000 2.855 81 T HA 0.092 4.443 4.350 0.001 0.000 0.314 81 T C -1.863 172.926 174.700 0.148 0.000 1.077 81 T CA -1.273 60.929 62.100 0.171 0.000 1.095 81 T CB 0.848 69.776 68.868 0.100 0.000 0.987 81 T HN 0.327 nan 8.240 nan 0.000 0.546 82 P HA -0.089 nan 4.420 nan 0.000 0.216 82 P C 1.808 179.132 177.300 0.041 0.000 1.153 82 P CA 0.858 63.992 63.100 0.056 0.000 0.858 82 P CB 0.108 31.825 31.700 0.029 0.000 0.789 83 R N -0.610 119.912 120.500 0.037 0.000 2.115 83 R HA 0.059 4.399 4.340 0.001 0.000 0.230 83 R C 2.181 178.504 176.300 0.038 0.000 1.111 83 R CA 1.465 57.582 56.100 0.028 0.000 0.976 83 R CB -1.726 28.585 30.300 0.018 0.000 0.870 83 R HN 0.163 nan 8.270 nan 0.000 0.445 84 A N 1.742 124.612 122.820 0.083 0.000 1.902 84 A HA -0.173 4.148 4.320 0.001 0.000 0.217 84 A C 2.066 179.602 177.584 -0.079 0.000 1.181 84 A CA 1.463 53.549 52.037 0.081 0.000 0.623 84 A CB -0.301 18.866 19.000 0.278 0.000 0.818 84 A HN 0.248 nan 8.150 nan 0.000 0.443 85 K N -0.288 120.069 120.400 -0.071 0.000 2.063 85 K HA -0.195 4.126 4.320 0.001 0.000 0.208 85 K C 2.185 178.727 176.600 -0.097 0.000 1.048 85 K CA 1.675 57.872 56.287 -0.151 0.000 0.928 85 K CB -0.178 32.302 32.500 -0.032 0.000 0.713 85 K HN 0.525 nan 8.250 nan 0.000 0.442 86 K N 1.248 121.624 120.400 -0.041 0.000 2.097 86 K HA -0.133 4.188 4.320 0.001 0.000 0.206 86 K C 1.973 178.559 176.600 -0.023 0.000 1.049 86 K CA 1.051 57.322 56.287 -0.027 0.000 0.933 86 K CB 0.029 32.523 32.500 -0.010 0.000 0.717 86 K HN -0.078 nan 8.250 nan 0.000 0.442 87 V N 1.956 121.859 119.914 -0.017 0.000 2.332 87 V HA -0.289 3.832 4.120 0.001 0.000 0.248 87 V C 2.301 178.400 176.094 0.008 0.000 1.055 87 V CA 1.771 64.072 62.300 0.001 0.000 1.038 87 V CB -0.404 31.431 31.823 0.019 0.000 0.651 87 V HN 0.331 nan 8.190 nan 0.000 0.450 88 L N -0.453 120.761 121.223 -0.015 0.000 2.017 88 L HA -0.212 4.128 4.340 0.001 0.000 0.208 88 L C 2.559 179.460 176.870 0.051 0.000 1.073 88 L CA 1.844 56.723 54.840 0.066 0.000 0.745 88 L CB -0.786 41.252 42.059 -0.035 0.000 0.894 88 L HN 0.374 nan 8.230 nan 0.000 0.432 89 E N 0.395 120.584 120.200 -0.019 0.000 2.058 89 E HA -0.230 4.121 4.350 0.001 0.000 0.194 89 E C 2.346 178.940 176.600 -0.011 0.000 0.997 89 E CA 1.217 57.603 56.400 -0.023 0.000 0.801 89 E CB -0.245 29.432 29.700 -0.038 0.000 0.746 89 E HN 0.430 nan 8.360 nan 0.000 0.450 90 L N 0.856 122.075 121.223 -0.007 0.000 2.083 90 L HA -0.187 4.153 4.340 0.001 0.000 0.209 90 L C 2.537 179.409 176.870 0.003 0.000 1.083 90 L CA 0.783 55.621 54.840 -0.003 0.000 0.752 90 L CB -0.317 41.744 42.059 0.003 0.000 0.899 90 L HN 0.066 nan 8.230 nan 0.000 0.433 91 S N 0.216 115.922 115.700 0.010 0.000 2.356 91 S HA -0.157 4.314 4.470 0.001 0.000 0.223 91 S C 1.981 176.559 174.600 -0.036 0.000 1.032 91 S CA 1.269 59.474 58.200 0.007 0.000 1.005 91 S CB -0.368 62.812 63.200 -0.034 0.000 0.867 91 S HN 0.289 nan 8.310 nan 0.000 0.449 92 L N 0.863 122.065 121.223 -0.035 0.000 2.042 92 L HA -0.130 4.210 4.340 0.001 0.000 0.210 92 L C 2.722 179.522 176.870 -0.117 0.000 1.076 92 L CA 1.434 56.231 54.840 -0.071 0.000 0.749 92 L CB -0.397 41.655 42.059 -0.011 0.000 0.893 92 L HN 0.239 nan 8.230 nan 0.000 0.432 93 R N -0.209 120.246 120.500 -0.076 0.000 2.115 93 R HA -0.125 4.216 4.340 0.001 0.000 0.226 93 R C 2.229 178.476 176.300 -0.088 0.000 1.100 93 R CA 0.832 56.886 56.100 -0.077 0.000 0.980 93 R CB 0.081 30.355 30.300 -0.043 0.000 0.875 93 R HN 0.269 nan 8.270 nan 0.000 0.445 94 E N -0.211 119.954 120.200 -0.058 0.000 2.077 94 E HA -0.137 4.213 4.350 0.001 0.000 0.193 94 E C 1.874 178.331 176.600 -0.238 0.000 0.989 94 E CA 1.431 57.831 56.400 0.000 0.000 0.800 94 E CB -0.453 29.348 29.700 0.168 0.000 0.746 94 E HN 0.565 nan 8.360 nan 0.000 0.452 95 G N 1.653 110.068 108.800 -0.641 0.000 2.459 95 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 95 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 95 G C 1.754 176.321 174.900 -0.555 0.000 1.183 95 G CA 0.821 45.145 45.100 -1.294 0.000 0.776 95 G HN 0.186 nan 8.290 nan 0.000 0.552 96 L N -0.046 120.994 121.223 -0.305 0.000 2.131 96 L HA -0.135 4.205 4.340 0.001 0.000 0.210 96 L C 3.083 179.885 176.870 -0.114 0.000 1.092 96 L CA 1.091 55.826 54.840 -0.174 0.000 0.759 96 L CB -0.489 41.491 42.059 -0.131 0.000 0.903 96 L HN 0.313 nan 8.230 nan 0.000 0.435 97 Q N -0.557 119.186 119.800 -0.096 0.000 2.226 97 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 97 Q C 1.754 177.756 176.000 0.004 0.000 0.975 97 Q CA 1.184 56.967 55.803 -0.034 0.000 0.866 97 Q CB 0.020 28.754 28.738 -0.007 0.000 0.915 97 Q HN 0.564 nan 8.270 nan 0.000 0.440 98 M N -1.380 118.232 119.600 0.019 0.000 2.404 98 M HA 0.201 4.682 4.480 0.001 0.000 0.271 98 M C 0.432 176.802 176.300 0.117 0.000 1.128 98 M CA 0.263 55.648 55.300 0.143 0.000 0.982 98 M CB 1.219 34.020 32.600 0.336 0.000 1.445 98 M HN 0.315 nan 8.290 nan 0.000 0.495 99 G N 0.972 109.755 108.800 -0.028 0.000 2.137 99 G HA2 -0.238 3.723 3.960 0.001 0.000 0.237 99 G HA3 -0.238 3.723 3.960 0.001 0.000 0.237 99 G C -0.523 174.209 174.900 -0.279 0.000 1.002 99 G CA -0.095 44.919 45.100 -0.143 0.000 0.702 99 G HN 0.615 nan 8.290 nan 0.000 0.515 100 H N -0.585 118.382 119.070 -0.171 0.000 2.638 100 H HA 0.485 5.042 4.556 0.001 0.000 0.303 100 H C 1.044 176.232 175.328 -0.233 0.000 1.034 100 H CA -0.148 55.801 56.048 -0.166 0.000 1.225 100 H CB 1.699 31.326 29.762 -0.224 0.000 1.394 100 H HN 0.205 nan 8.280 nan 0.000 0.477 101 K N 2.831 123.166 120.400 -0.108 0.000 2.116 101 K HA -0.014 4.307 4.320 0.001 0.000 0.203 101 K C -0.498 175.853 176.600 -0.415 0.000 1.052 101 K CA 0.924 57.029 56.287 -0.303 0.000 0.952 101 K CB 0.379 32.624 32.500 -0.425 0.000 0.729 101 K HN 0.455 nan 8.250 nan 0.000 0.446 102 Y N 1.553 121.890 120.300 0.061 0.000 2.342 102 Y HA 0.295 4.846 4.550 0.001 0.000 0.338 102 Y C -0.121 175.842 175.900 0.106 0.000 0.965 102 Y CA -1.291 56.866 58.100 0.095 0.000 1.159 102 Y CB 0.895 39.416 38.460 0.102 0.000 1.157 102 Y HN -0.001 nan 8.280 nan 0.000 0.486 103 I N 0.364 121.040 120.570 0.177 0.000 2.404 103 I HA 0.942 5.112 4.170 0.001 0.000 0.293 103 I C 0.423 176.599 176.117 0.100 0.000 0.992 103 I CA -0.563 60.812 61.300 0.125 0.000 1.149 103 I CB 1.594 39.578 38.000 -0.028 0.000 1.315 103 I HN 0.619 nan 8.210 nan 0.000 0.446 104 G N 2.730 111.617 108.800 0.146 0.000 2.531 104 G HA2 0.349 4.310 3.960 0.001 0.000 0.281 104 G HA3 0.349 4.310 3.960 0.001 0.000 0.281 104 G C 0.886 175.751 174.900 -0.057 0.000 1.382 104 G CA 0.122 45.240 45.100 0.031 0.000 1.045 104 G HN 0.804 nan 8.290 nan 0.000 0.533 105 T N -1.496 113.011 114.554 -0.079 0.000 2.915 105 T HA -0.133 4.218 4.350 0.001 0.000 0.269 105 T C 1.880 176.479 174.700 -0.168 0.000 1.071 105 T CA 1.832 63.874 62.100 -0.096 0.000 1.132 105 T CB -0.216 68.618 68.868 -0.058 0.000 0.878 105 T HN 0.630 nan 8.240 nan 0.000 0.479 106 E N 1.191 121.216 120.200 -0.292 0.000 2.160 106 E HA -0.172 4.178 4.350 0.001 0.000 0.195 106 E C 1.558 177.825 176.600 -0.555 0.000 0.991 106 E CA 1.157 57.273 56.400 -0.473 0.000 0.810 106 E CB -0.787 28.535 29.700 -0.630 0.000 0.742 106 E HN 0.612 nan 8.360 nan 0.000 0.466 107 F N 0.951 120.814 119.950 -0.145 0.000 2.416 107 F HA 0.180 4.708 4.527 0.001 0.000 0.296 107 F C 2.403 178.119 175.800 -0.140 0.000 1.099 107 F CA 0.362 58.275 58.000 -0.146 0.000 1.427 107 F CB -0.310 38.589 39.000 -0.169 0.000 1.079 107 F HN -0.088 nan 8.300 nan 0.000 0.536 108 L N -0.759 120.435 121.223 -0.049 0.000 2.093 108 L HA -0.184 4.156 4.340 0.001 0.000 0.208 108 L C 2.429 179.285 176.870 -0.023 0.000 1.085 108 L CA 0.602 55.414 54.840 -0.046 0.000 0.755 108 L CB -0.553 41.477 42.059 -0.048 0.000 0.904 108 L HN 0.169 nan 8.230 nan 0.000 0.435 109 L N -0.023 121.167 121.223 -0.056 0.000 2.017 109 L HA -0.212 4.129 4.340 0.001 0.000 0.208 109 L C 2.320 179.170 176.870 -0.032 0.000 1.073 109 L CA 1.784 56.595 54.840 -0.049 0.000 0.745 109 L CB -0.443 41.566 42.059 -0.083 0.000 0.894 109 L HN 0.096 nan 8.230 nan 0.000 0.432 110 L N -0.801 120.400 121.223 -0.036 0.000 2.083 110 L HA -0.133 4.208 4.340 0.001 0.000 0.209 110 L C 2.499 179.385 176.870 0.028 0.000 1.083 110 L CA 1.221 56.065 54.840 0.007 0.000 0.752 110 L CB -1.328 40.762 42.059 0.052 0.000 0.899 110 L HN 0.478 nan 8.230 nan 0.000 0.433 111 G N 0.032 108.853 108.800 0.034 0.000 2.418 111 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 111 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 111 G C 1.633 176.544 174.900 0.018 0.000 1.158 111 G CA 0.489 45.605 45.100 0.027 0.000 0.771 111 G HN 0.213 nan 8.290 nan 0.000 0.545 112 L N 0.037 121.270 121.223 0.017 0.000 2.012 112 L HA -0.088 4.253 4.340 0.001 0.000 0.210 112 L C 2.855 179.731 176.870 0.010 0.000 1.073 112 L CA 0.988 55.838 54.840 0.017 0.000 0.748 112 L CB -0.331 41.738 42.059 0.017 0.000 0.891 112 L HN 0.211 nan 8.230 nan 0.000 0.431 113 I N -0.846 119.728 120.570 0.006 0.000 2.252 113 I HA -0.244 3.926 4.170 0.001 0.000 0.245 113 I C 2.712 178.832 176.117 0.006 0.000 1.102 113 I CA 0.781 62.083 61.300 0.003 0.000 1.385 113 I CB -0.220 37.779 38.000 -0.001 0.000 1.064 113 I HN 0.169 nan 8.210 nan 0.000 0.414 114 R N 1.340 121.846 120.500 0.010 0.000 2.152 114 R HA -0.198 4.143 4.340 0.001 0.000 0.232 114 R C 2.171 178.475 176.300 0.007 0.000 1.117 114 R CA 1.331 57.437 56.100 0.010 0.000 0.981 114 R CB -0.453 29.855 30.300 0.015 0.000 0.870 114 R HN 0.292 nan 8.270 nan 0.000 0.451 115 E N -0.411 119.794 120.200 0.007 0.000 2.153 115 E HA -0.127 4.224 4.350 0.001 0.000 0.194 115 E C 1.220 177.823 176.600 0.004 0.000 0.988 115 E CA 1.530 57.933 56.400 0.006 0.000 0.811 115 E CB -0.167 29.538 29.700 0.009 0.000 0.746 115 E HN 0.479 nan 8.360 nan 0.000 0.466 116 G N 0.765 109.567 108.800 0.003 0.000 2.458 116 G HA2 -0.388 3.573 3.960 0.001 0.000 0.237 116 G HA3 -0.388 3.573 3.960 0.001 0.000 0.237 116 G C 1.237 176.137 174.900 -0.000 0.000 1.113 116 G CA 0.650 45.751 45.100 0.001 0.000 0.655 116 G HN 0.470 nan 8.290 nan 0.000 0.513 117 E N 0.706 120.905 120.200 -0.001 0.000 2.389 117 E HA 0.354 4.704 4.350 0.001 0.000 0.199 117 E C 1.731 178.329 176.600 -0.005 0.000 0.978 117 E CA 0.201 56.599 56.400 -0.003 0.000 0.912 117 E CB 0.455 30.152 29.700 -0.005 0.000 0.907 117 E HN 0.589 nan 8.360 nan 0.000 0.494 118 G N 0.438 109.237 108.800 -0.002 0.000 2.557 118 G HA2 0.170 4.131 3.960 0.001 0.000 0.292 118 G HA3 0.170 4.131 3.960 0.001 0.000 0.292 118 G C 1.116 176.013 174.900 -0.006 0.000 1.237 118 G CA -0.594 44.504 45.100 -0.004 0.000 0.978 118 G HN -0.064 nan 8.290 nan 0.000 0.498 119 V N 1.001 120.908 119.914 -0.012 0.000 2.282 119 V HA -0.259 3.862 4.120 0.001 0.000 0.249 119 V C 3.313 179.400 176.094 -0.013 0.000 1.057 119 V CA 2.779 65.069 62.300 -0.017 0.000 1.032 119 V CB -1.137 30.666 31.823 -0.034 0.000 0.645 119 V HN 0.828 nan 8.190 nan 0.000 0.447 120 A N -0.077 122.738 122.820 -0.008 0.000 1.865 120 A HA -0.186 4.135 4.320 0.001 0.000 0.217 120 A C 2.440 180.024 177.584 -0.000 0.000 1.191 120 A CA 2.492 54.528 52.037 -0.002 0.000 0.623 120 A CB -0.973 18.033 19.000 0.010 0.000 0.826 120 A HN 0.615 nan 8.150 nan 0.000 0.444 121 A N -1.326 121.495 122.820 0.001 0.000 1.902 121 A HA -0.185 4.136 4.320 0.001 0.000 0.217 121 A C 2.124 179.707 177.584 -0.002 0.000 1.181 121 A CA 1.724 53.761 52.037 0.000 0.000 0.623 121 A CB -0.506 18.495 19.000 0.001 0.000 0.818 121 A HN 0.520 nan 8.150 nan 0.000 0.443 122 Q N -0.201 119.597 119.800 -0.003 0.000 2.061 122 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 122 Q C 2.360 178.358 176.000 -0.004 0.000 0.984 122 Q CA 1.676 57.476 55.803 -0.004 0.000 0.846 122 Q CB -0.967 27.768 28.738 -0.005 0.000 0.902 122 Q HN 0.488 nan 8.270 nan 0.000 0.421 123 V N 1.229 121.140 119.914 -0.004 0.000 2.295 123 V HA -0.244 3.876 4.120 0.001 0.000 0.246 123 V C 2.486 178.578 176.094 -0.003 0.000 1.049 123 V CA 1.474 63.772 62.300 -0.004 0.000 1.024 123 V CB -0.639 31.181 31.823 -0.005 0.000 0.648 123 V HN 0.234 nan 8.190 nan 0.000 0.447 124 L N -0.537 120.683 121.223 -0.004 0.000 2.027 124 L HA -0.137 4.203 4.340 0.001 0.000 0.206 124 L C 2.464 179.331 176.870 -0.005 0.000 1.074 124 L CA 1.122 55.959 54.840 -0.005 0.000 0.745 124 L CB -0.606 41.450 42.059 -0.006 0.000 0.898 124 L HN 0.183 nan 8.230 nan 0.000 0.433 125 V N -0.329 119.582 119.914 -0.004 0.000 2.407 125 V HA -0.247 3.874 4.120 0.001 0.000 0.248 125 V C 2.518 178.610 176.094 -0.004 0.000 1.055 125 V CA 1.478 63.775 62.300 -0.004 0.000 1.049 125 V CB -0.556 31.265 31.823 -0.003 0.000 0.662 125 V HN 0.385 nan 8.190 nan 0.000 0.455 126 K N 0.014 120.412 120.400 -0.003 0.000 2.211 126 K HA 0.020 4.340 4.320 0.001 0.000 0.203 126 K C 1.874 178.472 176.600 -0.003 0.000 1.050 126 K CA 1.043 57.329 56.287 -0.003 0.000 0.945 126 K CB -0.406 32.093 32.500 -0.002 0.000 0.732 126 K HN 0.404 nan 8.250 nan 0.000 0.451 127 L N -0.221 121.000 121.223 -0.003 0.000 2.599 127 L HA 0.028 4.369 4.340 0.001 0.000 0.230 127 L C 1.104 177.970 176.870 -0.005 0.000 1.141 127 L CA 0.582 55.419 54.840 -0.004 0.000 0.877 127 L CB -0.178 41.879 42.059 -0.004 0.000 1.009 127 L HN 0.409 nan 8.230 nan 0.000 0.447 128 G N -0.336 108.460 108.800 -0.005 0.000 2.176 128 G HA2 -0.243 3.718 3.960 0.001 0.000 0.232 128 G HA3 -0.243 3.718 3.960 0.001 0.000 0.232 128 G C 0.413 175.308 174.900 -0.008 0.000 0.986 128 G CA -0.069 45.028 45.100 -0.006 0.000 0.643 128 G HN 0.394 nan 8.290 nan 0.000 0.522 129 A N 1.276 124.090 122.820 -0.009 0.000 3.126 129 A HA 0.573 4.894 4.320 0.001 0.000 0.268 129 A C 0.634 178.212 177.584 -0.010 0.000 1.605 129 A CA 0.564 52.594 52.037 -0.012 0.000 1.305 129 A CB -0.508 18.483 19.000 -0.015 0.000 1.160 129 A HN 0.727 nan 8.150 nan 0.000 0.609 130 D N 0.044 120.439 120.400 -0.008 0.000 2.411 130 D HA 0.205 4.846 4.640 0.001 0.000 0.251 130 D C 1.002 177.299 176.300 -0.005 0.000 1.201 130 D CA -0.783 53.214 54.000 -0.005 0.000 0.996 130 D CB 0.482 41.280 40.800 -0.003 0.000 1.101 130 D HN 0.054 nan 8.370 nan 0.000 0.504 131 L N 0.537 121.759 121.223 -0.002 0.000 1.989 131 L HA -0.030 4.310 4.340 0.001 0.000 0.211 131 L C -0.939 175.932 176.870 0.002 0.000 1.071 131 L CA 1.835 56.675 54.840 0.001 0.000 0.749 131 L CB -1.503 40.560 42.059 0.005 0.000 0.890 131 L HN 0.482 nan 8.230 nan 0.000 0.431 132 P HA -0.210 nan 4.420 nan 0.000 0.215 132 P C 1.435 178.735 177.300 -0.000 0.000 1.153 132 P CA 1.762 64.864 63.100 0.004 0.000 0.853 132 P CB -0.187 31.515 31.700 0.003 0.000 0.788 133 R N -0.511 119.987 120.500 -0.004 0.000 2.092 133 R HA -0.016 4.324 4.340 0.001 0.000 0.231 133 R C 2.332 178.623 176.300 -0.014 0.000 1.119 133 R CA 0.967 57.062 56.100 -0.008 0.000 0.970 133 R CB -0.843 29.452 30.300 -0.008 0.000 0.864 133 R HN 0.105 nan 8.270 nan 0.000 0.440 134 V N 0.595 120.499 119.914 -0.017 0.000 2.488 134 V HA -0.128 3.993 4.120 0.001 0.000 0.246 134 V C 2.182 178.257 176.094 -0.033 0.000 1.046 134 V CA 1.357 63.639 62.300 -0.031 0.000 1.053 134 V CB -0.413 31.390 31.823 -0.035 0.000 0.679 134 V HN 0.236 nan 8.190 nan 0.000 0.458 135 R N -0.065 120.427 120.500 -0.013 0.000 2.091 135 R HA -0.243 4.097 4.340 0.001 0.000 0.238 135 R C 2.443 178.743 176.300 -0.000 0.000 1.136 135 R CA 2.018 58.119 56.100 0.002 0.000 0.959 135 R CB -0.348 29.966 30.300 0.024 0.000 0.856 135 R HN 0.592 nan 8.270 nan 0.000 0.437 136 Q N 0.513 120.311 119.800 -0.002 0.000 2.084 136 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 136 Q C 2.132 178.126 176.000 -0.011 0.000 0.978 136 Q CA 1.757 57.559 55.803 -0.001 0.000 0.844 136 Q CB 0.056 28.793 28.738 -0.001 0.000 0.898 136 Q HN 0.147 nan 8.270 nan 0.000 0.426 137 Q N -0.026 119.760 119.800 -0.023 0.000 2.061 137 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 137 Q C 1.945 177.916 176.000 -0.049 0.000 0.984 137 Q CA 2.102 57.885 55.803 -0.034 0.000 0.846 137 Q CB -0.360 28.354 28.738 -0.040 0.000 0.902 137 Q HN 0.329 nan 8.270 nan 0.000 0.421 138 V N 0.238 120.109 119.914 -0.071 0.000 2.427 138 V HA -0.233 3.887 4.120 0.001 0.000 0.248 138 V C 2.233 178.293 176.094 -0.057 0.000 1.051 138 V CA 1.686 63.918 62.300 -0.115 0.000 1.048 138 V CB -0.510 31.190 31.823 -0.205 0.000 0.666 138 V HN 0.380 nan 8.190 nan 0.000 0.456 139 I N -0.248 120.316 120.570 -0.009 0.000 2.208 139 I HA -0.342 3.829 4.170 0.001 0.000 0.245 139 I C 2.660 178.787 176.117 0.017 0.000 1.097 139 I CA 1.982 63.299 61.300 0.029 0.000 1.363 139 I CB -0.318 37.704 38.000 0.037 0.000 1.051 139 I HN 0.378 nan 8.210 nan 0.000 0.413 140 Q N 0.875 120.675 119.800 0.001 0.000 2.084 140 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 140 Q C 2.297 178.294 176.000 -0.004 0.000 0.978 140 Q CA 1.470 57.273 55.803 -0.000 0.000 0.844 140 Q CB -0.004 28.730 28.738 -0.007 0.000 0.898 140 Q HN 0.519 nan 8.270 nan 0.000 0.426 141 L N 0.069 121.280 121.223 -0.020 0.000 2.291 141 L HA -0.118 4.223 4.340 0.001 0.000 0.214 141 L C 1.500 178.364 176.870 -0.010 0.000 1.120 141 L CA 0.141 54.965 54.840 -0.025 0.000 0.799 141 L CB 0.001 42.028 42.059 -0.053 0.000 0.925 141 L HN 0.255 nan 8.230 nan 0.000 0.446 142 L N -1.014 120.213 121.223 0.007 0.000 2.592 142 L HA 0.088 4.428 4.340 0.001 0.000 0.227 142 L C 1.363 178.274 176.870 0.069 0.000 1.127 142 L CA 0.397 55.269 54.840 0.054 0.000 0.884 142 L CB -0.383 41.736 42.059 0.099 0.000 1.065 142 L HN 0.170 nan 8.230 nan 0.000 0.457 143 S N -1.143 114.583 115.700 0.043 0.000 2.672 143 S HA 0.815 5.285 4.470 0.001 0.000 0.276 143 S C 0.409 175.027 174.600 0.029 0.000 1.207 143 S CA -0.013 58.211 58.200 0.039 0.000 1.002 143 S CB 1.819 65.036 63.200 0.030 0.000 0.998 143 S HN 0.463 nan 8.310 nan 0.000 0.542 144 G N 0.000 108.815 108.800 0.026 0.000 5.446 144 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 144 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 144 G CA 0.000 45.117 45.100 0.028 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925