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 1jt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.031 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 N N 3.262 121.956 118.700 -0.009 0.000 2.411 2 N HA 0.462 5.202 4.740 -0.001 0.000 0.259 2 N C -0.542 174.883 175.510 -0.142 0.000 1.103 2 N CA 0.144 53.163 53.050 -0.052 0.000 0.954 2 N CB 1.481 39.960 38.487 -0.013 0.000 1.085 2 N HN 0.303 nan 8.380 nan 0.000 0.485 3 L N 3.379 124.492 121.223 -0.183 0.000 2.334 3 L HA 0.586 4.925 4.340 -0.001 0.000 0.272 3 L C -1.933 174.876 176.870 -0.102 0.000 1.020 3 L CA -1.879 52.844 54.840 -0.194 0.000 0.812 3 L CB 1.319 43.221 42.059 -0.262 0.000 1.264 3 L HN 0.238 nan 8.230 nan 0.000 0.439 4 P HA 0.343 nan 4.420 nan 0.000 0.276 4 P C -2.632 174.628 177.300 -0.065 0.000 1.261 4 P CA -1.497 61.572 63.100 -0.052 0.000 0.800 4 P CB -0.488 31.193 31.700 -0.032 0.000 1.066 5 P HA 0.147 nan 4.420 nan 0.000 0.272 5 P C 0.327 177.546 177.300 -0.136 0.000 1.223 5 P CA 0.061 63.118 63.100 -0.071 0.000 0.784 5 P CB 0.001 31.673 31.700 -0.047 0.000 0.923 6 G N 0.019 108.720 108.800 -0.166 0.000 2.265 6 G HA2 0.312 4.271 3.960 -0.001 0.000 0.240 6 G HA3 0.312 4.271 3.960 -0.001 0.000 0.240 6 G C 0.443 175.132 174.900 -0.352 0.000 1.270 6 G CA 0.007 44.915 45.100 -0.321 0.000 0.901 6 G HN 0.856 nan 8.290 nan 0.000 0.507 7 N N 1.369 119.684 118.700 -0.643 0.000 2.651 7 N HA 0.399 5.138 4.740 -0.001 0.000 0.277 7 N C 0.105 175.456 175.510 -0.265 0.000 1.787 7 N CA -0.540 52.306 53.050 -0.340 0.000 0.818 7 N CB 0.072 38.482 38.487 -0.129 0.000 1.316 7 N HN 0.554 nan 8.380 nan 0.000 0.503 8 Y N -0.633 119.703 120.300 0.059 0.000 2.430 8 Y HA 0.287 4.837 4.550 -0.001 0.000 0.254 8 Y C 2.493 178.424 175.900 0.051 0.000 1.088 8 Y CA 0.444 58.581 58.100 0.061 0.000 1.267 8 Y CB -0.167 38.331 38.460 0.064 0.000 1.204 8 Y HN 0.460 nan 8.280 nan 0.000 0.515 9 K N 1.849 122.332 120.400 0.138 0.000 2.026 9 K HA -0.062 4.258 4.320 -0.001 0.000 0.208 9 K C 0.818 177.465 176.600 0.079 0.000 1.048 9 K CA 1.504 57.849 56.287 0.096 0.000 0.929 9 K CB -0.593 31.939 32.500 0.055 0.000 0.713 9 K HN 0.381 nan 8.250 nan 0.000 0.439 10 K N 0.084 120.524 120.400 0.067 0.000 2.281 10 K HA 0.393 4.713 4.320 -0.001 0.000 0.242 10 K C -2.743 173.899 176.600 0.069 0.000 0.971 10 K CA -2.501 53.818 56.287 0.054 0.000 0.834 10 K CB 2.071 34.591 32.500 0.033 0.000 1.181 10 K HN 0.015 nan 8.250 nan 0.000 0.435 11 P HA 0.104 nan 4.420 nan 0.000 0.272 11 P C -1.041 176.301 177.300 0.071 0.000 1.230 11 P CA -0.188 62.948 63.100 0.060 0.000 0.788 11 P CB 0.653 32.361 31.700 0.014 0.000 0.949 12 K N 0.614 121.081 120.400 0.113 0.000 2.495 12 K HA 0.531 4.851 4.320 -0.001 0.000 0.268 12 K C -0.585 176.130 176.600 0.192 0.000 1.008 12 K CA -0.881 55.486 56.287 0.133 0.000 0.882 12 K CB 1.609 34.203 32.500 0.156 0.000 1.443 12 K HN 0.365 nan 8.250 nan 0.000 0.447 13 L N 1.861 123.201 121.223 0.196 0.000 2.322 13 L HA 0.497 4.836 4.340 -0.001 0.000 0.279 13 L C -0.154 176.946 176.870 0.383 0.000 1.036 13 L CA -0.932 54.078 54.840 0.283 0.000 0.807 13 L CB 0.693 42.873 42.059 0.202 0.000 1.226 13 L HN 0.294 nan 8.230 nan 0.000 0.433 14 L N 3.742 125.228 121.223 0.439 0.000 2.297 14 L HA 0.308 4.648 4.340 -0.001 0.000 0.277 14 L C -0.830 176.390 176.870 0.583 0.000 1.040 14 L CA -0.460 54.600 54.840 0.366 0.000 0.867 14 L CB 0.509 42.530 42.059 -0.064 0.000 1.244 14 L HN 0.467 nan 8.230 nan 0.000 0.433 15 Y N 3.410 123.984 120.300 0.456 0.000 2.404 15 Y HA 0.216 4.766 4.550 -0.001 0.000 0.344 15 Y C 0.107 176.096 175.900 0.148 0.000 0.995 15 Y CA -0.388 57.875 58.100 0.272 0.000 1.201 15 Y CB 1.043 39.622 38.460 0.198 0.000 1.151 15 Y HN 0.567 nan 8.280 nan 0.000 0.517 16 C N 6.944 125.907 119.300 -0.561 0.000 2.303 16 C HA 0.240 4.699 4.460 -0.001 0.000 0.341 16 C C 1.711 176.172 174.990 -0.882 0.000 1.244 16 C CA 0.344 58.877 59.018 -0.808 0.000 1.765 16 C CB -1.198 26.084 27.740 -0.762 0.000 2.379 16 C HN 1.073 nan 8.230 nan 0.000 0.530 17 S N 4.777 120.120 115.700 -0.595 0.000 2.442 17 S HA -0.177 4.293 4.470 -0.001 0.000 0.236 17 S C 1.700 176.100 174.600 -0.332 0.000 1.007 17 S CA 1.856 59.847 58.200 -0.349 0.000 0.965 17 S CB -0.513 62.600 63.200 -0.145 0.000 0.773 17 S HN 0.907 nan 8.310 nan 0.000 0.504 18 N N 2.498 120.967 118.700 -0.386 0.000 2.005 18 N HA -0.081 4.658 4.740 -0.001 0.000 0.199 18 N C 1.510 176.910 175.510 -0.183 0.000 1.054 18 N CA 2.312 55.202 53.050 -0.267 0.000 0.864 18 N CB -1.100 37.224 38.487 -0.270 0.000 1.063 18 N HN 0.543 nan 8.380 nan 0.000 0.428 19 G N -2.925 105.787 108.800 -0.148 0.000 3.377 19 G HA2 0.380 4.340 3.960 -0.001 0.000 0.257 19 G HA3 0.380 4.340 3.960 -0.001 0.000 0.257 19 G C 0.383 175.062 174.900 -0.369 0.000 1.038 19 G CA 0.249 45.287 45.100 -0.103 0.000 0.809 19 G HN 0.692 nan 8.290 nan 0.000 0.526 20 G N 0.441 108.961 108.800 -0.466 0.000 2.324 20 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.292 20 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.292 20 G C -0.282 174.144 174.900 -0.789 0.000 1.079 20 G CA 0.125 44.852 45.100 -0.621 0.000 1.026 20 G HN 0.738 nan 8.290 nan 0.000 0.506 21 H N -1.510 117.160 119.070 -0.667 0.000 2.621 21 H HA 0.686 5.242 4.556 -0.001 0.000 0.360 21 H C -0.265 174.797 175.328 -0.445 0.000 1.163 21 H CA -0.800 54.987 56.048 -0.434 0.000 1.194 21 H CB 1.053 30.701 29.762 -0.189 0.000 1.649 21 H HN 0.152 nan 8.280 nan 0.000 0.532 22 F N 1.667 121.753 119.950 0.227 0.000 2.410 22 F HA 0.182 4.708 4.527 -0.001 0.000 0.349 22 F C 0.126 176.077 175.800 0.253 0.000 1.117 22 F CA -0.900 57.257 58.000 0.261 0.000 1.104 22 F CB 0.600 39.755 39.000 0.257 0.000 1.122 22 F HN 0.285 nan 8.300 nan 0.000 0.483 23 L N 4.614 126.097 121.223 0.433 0.000 2.514 23 L HA 0.241 4.580 4.340 -0.001 0.000 0.280 23 L C -0.011 177.124 176.870 0.441 0.000 1.223 23 L CA 0.466 55.483 54.840 0.294 0.000 0.864 23 L CB 0.181 42.239 42.059 -0.000 0.000 1.118 23 L HN 0.770 nan 8.230 nan 0.000 0.494 24 R N 5.136 125.834 120.500 0.331 0.000 2.604 24 R HA 0.595 4.935 4.340 -0.001 0.000 0.281 24 R C -1.746 174.700 176.300 0.244 0.000 1.020 24 R CA -0.656 55.639 56.100 0.325 0.000 0.899 24 R CB 1.129 31.563 30.300 0.224 0.000 1.205 24 R HN 0.730 nan 8.270 nan 0.000 0.450 25 I N 6.117 126.819 120.570 0.221 0.000 2.382 25 I HA 0.279 4.449 4.170 -0.001 0.000 0.285 25 I C -0.166 175.930 176.117 -0.034 0.000 1.007 25 I CA -0.793 60.575 61.300 0.113 0.000 1.142 25 I CB 1.606 39.698 38.000 0.153 0.000 1.289 25 I HN 0.438 nan 8.210 nan 0.000 0.453 26 L N 7.704 128.872 121.223 -0.091 0.000 2.418 26 L HA 0.285 4.624 4.340 -0.001 0.000 0.265 26 L C -1.185 175.554 176.870 -0.220 0.000 1.143 26 L CA -1.485 53.194 54.840 -0.269 0.000 0.809 26 L CB 0.623 42.575 42.059 -0.178 0.000 1.124 26 L HN 0.322 nan 8.230 nan 0.000 0.456 27 P HA -0.217 nan 4.420 nan 0.000 0.217 27 P C 0.567 177.827 177.300 -0.066 0.000 1.151 27 P CA 1.312 64.320 63.100 -0.152 0.000 0.849 27 P CB -0.112 31.511 31.700 -0.128 0.000 0.787 28 D N -1.862 118.501 120.400 -0.061 0.000 2.352 28 D HA 0.073 4.713 4.640 -0.001 0.000 0.232 28 D C 1.382 177.688 176.300 0.011 0.000 1.055 28 D CA 0.576 54.565 54.000 -0.019 0.000 0.891 28 D CB -1.100 39.690 40.800 -0.018 0.000 0.897 28 D HN 0.282 nan 8.370 nan 0.000 0.529 29 G N -0.572 108.238 108.800 0.017 0.000 2.176 29 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.253 29 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.253 29 G C 0.381 175.330 174.900 0.082 0.000 0.979 29 G CA 0.327 45.471 45.100 0.073 0.000 0.641 29 G HN 0.471 nan 8.290 nan 0.000 0.530 30 T N 0.685 115.260 114.554 0.036 0.000 2.919 30 T HA 0.497 4.847 4.350 -0.001 0.000 0.302 30 T C 0.316 175.042 174.700 0.043 0.000 1.031 30 T CA 0.143 62.265 62.100 0.037 0.000 1.127 30 T CB 2.357 71.230 68.868 0.009 0.000 0.952 30 T HN 0.545 nan 8.240 nan 0.000 0.540 31 V N 4.459 124.405 119.914 0.053 0.000 2.540 31 V HA 0.653 4.773 4.120 -0.001 0.000 0.302 31 V C -0.388 175.725 176.094 0.032 0.000 1.035 31 V CA -0.753 61.576 62.300 0.050 0.000 0.873 31 V CB 1.808 33.656 31.823 0.042 0.000 0.992 31 V HN 1.122 nan 8.190 nan 0.000 0.428 32 D N 2.876 123.300 120.400 0.041 0.000 3.145 32 D HA 0.546 5.186 4.640 -0.001 0.000 0.345 32 D C -0.316 176.005 176.300 0.035 0.000 1.391 32 D CA -0.114 53.892 54.000 0.011 0.000 0.930 32 D CB 1.384 42.180 40.800 -0.005 0.000 1.451 32 D HN 0.763 nan 8.370 nan 0.000 0.555 33 G N -1.547 107.239 108.800 -0.023 0.000 2.571 33 G HA2 0.556 4.516 3.960 -0.001 0.000 0.304 33 G HA3 0.556 4.516 3.960 -0.001 0.000 0.304 33 G C -1.333 173.648 174.900 0.134 0.000 1.314 33 G CA -0.462 44.660 45.100 0.036 0.000 0.975 33 G HN 0.516 nan 8.290 nan 0.000 0.485 34 T N -0.419 114.320 114.554 0.309 0.000 2.909 34 T HA 0.436 4.785 4.350 -0.001 0.000 0.299 34 T C 0.726 175.646 174.700 0.367 0.000 1.073 34 T CA -0.692 61.614 62.100 0.343 0.000 0.999 34 T CB 1.549 70.574 68.868 0.262 0.000 1.098 34 T HN 0.407 nan 8.240 nan 0.000 0.477 35 R N 1.259 121.908 120.500 0.249 0.000 2.317 35 R HA 0.136 4.475 4.340 -0.001 0.000 0.208 35 R C -0.238 176.254 176.300 0.319 0.000 0.914 35 R CA -0.148 56.038 56.100 0.143 0.000 1.060 35 R CB 0.186 30.469 30.300 -0.028 0.000 1.015 35 R HN 0.485 nan 8.270 nan 0.000 0.498 36 D N 1.380 121.962 120.400 0.304 0.000 2.374 36 D HA 0.013 4.653 4.640 -0.001 0.000 0.240 36 D C 0.771 177.184 176.300 0.190 0.000 1.229 36 D CA -0.027 54.104 54.000 0.219 0.000 0.895 36 D CB 0.629 41.509 40.800 0.133 0.000 1.046 36 D HN -0.102 nan 8.370 nan 0.000 0.498 37 R N 1.948 122.537 120.500 0.150 0.000 2.328 37 R HA -0.083 4.256 4.340 -0.001 0.000 0.207 37 R C 1.429 177.632 176.300 -0.162 0.000 1.056 37 R CA 1.038 57.035 56.100 -0.170 0.000 1.016 37 R CB 0.178 30.410 30.300 -0.113 0.000 0.872 37 R HN 0.418 nan 8.270 nan 0.000 0.471 38 S N -1.005 114.659 115.700 -0.061 0.000 2.535 38 S HA -0.015 4.454 4.470 -0.001 0.000 0.214 38 S C 0.453 175.005 174.600 -0.081 0.000 0.980 38 S CA -0.478 57.679 58.200 -0.070 0.000 0.907 38 S CB 0.143 63.322 63.200 -0.035 0.000 0.790 38 S HN 0.184 nan 8.310 nan 0.000 0.510 39 D N 1.688 122.052 120.400 -0.060 0.000 2.488 39 D HA -0.012 4.628 4.640 -0.001 0.000 0.238 39 D C 0.305 176.507 176.300 -0.164 0.000 1.138 39 D CA 0.285 54.250 54.000 -0.059 0.000 0.873 39 D CB 0.777 41.597 40.800 0.034 0.000 1.183 39 D HN 0.184 nan 8.370 nan 0.000 0.458 40 Q N 2.123 121.751 119.800 -0.287 0.000 2.365 40 Q HA -0.016 4.323 4.340 -0.001 0.000 0.203 40 Q C 0.125 175.747 176.000 -0.631 0.000 0.929 40 Q CA 0.476 56.010 55.803 -0.449 0.000 0.948 40 Q CB -0.036 28.414 28.738 -0.480 0.000 1.043 40 Q HN 0.560 nan 8.270 nan 0.000 0.505 41 H N -0.780 118.221 119.070 -0.115 0.000 2.581 41 H HA 0.223 4.779 4.556 -0.001 0.000 0.275 41 H C 1.238 176.424 175.328 -0.237 0.000 1.126 41 H CA -0.065 55.889 56.048 -0.157 0.000 1.097 41 H CB 0.424 30.142 29.762 -0.074 0.000 1.626 41 H HN 0.159 nan 8.280 nan 0.000 0.565 42 I N -1.994 118.467 120.570 -0.181 0.000 3.976 42 I HA 0.267 4.437 4.170 -0.001 0.000 0.337 42 I C -0.561 175.329 176.117 -0.379 0.000 1.359 42 I CA -0.430 60.777 61.300 -0.156 0.000 1.098 42 I CB 0.344 38.364 38.000 0.032 0.000 1.027 42 I HN -0.096 nan 8.210 nan 0.000 0.394 43 Q N 1.654 121.119 119.800 -0.558 0.000 2.278 43 Q HA 0.628 4.967 4.340 -0.001 0.000 0.257 43 Q C -1.325 174.242 176.000 -0.721 0.000 0.928 43 Q CA 0.134 55.677 55.803 -0.433 0.000 0.932 43 Q CB 1.538 30.123 28.738 -0.254 0.000 1.221 43 Q HN 0.244 nan 8.270 nan 0.000 0.434 44 F N 0.520 120.448 119.950 -0.036 0.000 2.577 44 F HA 0.469 4.995 4.527 -0.001 0.000 0.318 44 F C -0.081 175.701 175.800 -0.031 0.000 1.065 44 F CA -1.109 56.859 58.000 -0.054 0.000 0.929 44 F CB 1.982 40.934 39.000 -0.080 0.000 1.237 44 F HN 0.275 nan 8.300 nan 0.000 0.468 45 Q N 2.260 122.153 119.800 0.155 0.000 2.341 45 Q HA 0.626 4.965 4.340 -0.001 0.000 0.268 45 Q C -1.875 174.202 176.000 0.129 0.000 1.013 45 Q CA -0.396 55.473 55.803 0.110 0.000 0.798 45 Q CB 1.324 30.089 28.738 0.045 0.000 1.253 45 Q HN 0.606 nan 8.270 nan 0.000 0.457 46 L N 2.487 123.815 121.223 0.176 0.000 2.343 46 L HA 0.757 5.097 4.340 -0.001 0.000 0.275 46 L C -0.334 176.593 176.870 0.095 0.000 1.056 46 L CA -0.014 54.931 54.840 0.175 0.000 0.804 46 L CB 1.945 44.191 42.059 0.312 0.000 1.203 46 L HN 0.852 nan 8.230 nan 0.000 0.440 47 S N 0.856 116.506 115.700 -0.083 0.000 2.564 47 S HA 0.913 5.382 4.470 -0.001 0.000 0.274 47 S C -0.920 173.399 174.600 -0.468 0.000 1.124 47 S CA -0.806 57.236 58.200 -0.263 0.000 0.869 47 S CB 1.760 64.962 63.200 0.004 0.000 1.105 47 S HN 0.758 nan 8.310 nan 0.000 0.472 48 A N 1.344 123.813 122.820 -0.584 0.000 2.274 48 A HA 0.657 4.977 4.320 -0.001 0.000 0.309 48 A C 0.826 178.279 177.584 -0.220 0.000 1.226 48 A CA -0.575 51.206 52.037 -0.425 0.000 0.853 48 A CB 0.382 19.149 19.000 -0.388 0.000 1.146 48 A HN 0.853 nan 8.150 nan 0.000 0.518 49 E N 1.189 121.249 120.200 -0.234 0.000 2.075 49 E HA 0.077 4.426 4.350 -0.001 0.000 0.190 49 E C 0.165 176.702 176.600 -0.105 0.000 0.969 49 E CA 1.057 57.336 56.400 -0.202 0.000 0.815 49 E CB 0.272 29.762 29.700 -0.350 0.000 0.776 49 E HN 0.609 nan 8.360 nan 0.000 0.457 50 S N -0.660 114.991 115.700 -0.081 0.000 2.661 50 S HA 0.354 4.823 4.470 -0.001 0.000 0.285 50 S C -0.542 174.079 174.600 0.035 0.000 1.138 50 S CA -0.763 57.429 58.200 -0.013 0.000 0.855 50 S CB 2.458 65.654 63.200 -0.006 0.000 1.136 50 S HN -0.106 nan 8.310 nan 0.000 0.484 51 V N 2.238 122.213 119.914 0.100 0.000 2.509 51 V HA 0.350 4.469 4.120 -0.001 0.000 0.297 51 V C 1.480 177.696 176.094 0.204 0.000 1.014 51 V CA 1.676 64.078 62.300 0.170 0.000 1.127 51 V CB -0.212 31.761 31.823 0.249 0.000 0.925 51 V HN 1.367 nan 8.190 nan 0.000 0.480 52 G N 4.000 112.863 108.800 0.106 0.000 2.179 52 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 52 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 52 G C 0.036 174.980 174.900 0.074 0.000 0.977 52 G CA 0.254 45.374 45.100 0.033 0.000 0.641 52 G HN 0.692 nan 8.290 nan 0.000 0.533 53 E N 0.043 120.272 120.200 0.049 0.000 2.145 53 E HA 0.557 4.907 4.350 -0.001 0.000 0.270 53 E C 0.146 176.706 176.600 -0.067 0.000 0.906 53 E CA -0.372 56.030 56.400 0.003 0.000 0.761 53 E CB 2.508 32.176 29.700 -0.054 0.000 1.116 53 E HN 0.745 nan 8.360 nan 0.000 0.408 54 V N 0.274 120.188 119.914 -0.002 0.000 3.102 54 V HA 0.566 4.686 4.120 -0.001 0.000 0.312 54 V C -1.354 174.755 176.094 0.025 0.000 1.135 54 V CA -0.848 61.424 62.300 -0.047 0.000 1.022 54 V CB 1.392 33.268 31.823 0.088 0.000 1.056 54 V HN 0.462 nan 8.190 nan 0.000 0.436 55 Y N 1.250 121.610 120.300 0.100 0.000 2.409 55 Y HA 0.749 5.298 4.550 -0.001 0.000 0.339 55 Y C 0.088 176.043 175.900 0.091 0.000 1.033 55 Y CA -1.686 56.524 58.100 0.183 0.000 1.094 55 Y CB 1.873 40.502 38.460 0.281 0.000 1.210 55 Y HN 0.573 nan 8.280 nan 0.000 0.456 56 I N 3.824 124.536 120.570 0.237 0.000 2.437 56 I HA 0.309 4.479 4.170 -0.001 0.000 0.279 56 I C -0.507 175.615 176.117 0.008 0.000 1.028 56 I CA -0.624 60.662 61.300 -0.023 0.000 1.142 56 I CB 1.041 38.812 38.000 -0.381 0.000 1.266 56 I HN 0.364 nan 8.210 nan 0.000 0.461 57 K N 4.615 125.015 120.400 0.000 0.000 2.244 57 K HA 0.412 4.732 4.320 -0.001 0.000 0.260 57 K C -0.166 176.445 176.600 0.018 0.000 0.951 57 K CA -0.422 55.756 56.287 -0.182 0.000 0.826 57 K CB 1.803 33.988 32.500 -0.526 0.000 1.108 57 K HN 0.502 nan 8.250 nan 0.000 0.433 58 S N 2.380 118.062 115.700 -0.030 0.000 2.516 58 S HA -0.017 4.453 4.470 -0.001 0.000 0.282 58 S C 1.283 175.767 174.600 -0.193 0.000 1.286 58 S CA 0.058 58.144 58.200 -0.190 0.000 1.066 58 S CB 0.647 63.758 63.200 -0.148 0.000 0.884 58 S HN 0.751 nan 8.310 nan 0.000 0.491 59 T N 2.148 116.566 114.554 -0.226 0.000 2.951 59 T HA -0.062 4.287 4.350 -0.001 0.000 0.268 59 T C 1.450 176.075 174.700 -0.125 0.000 1.073 59 T CA 1.182 63.191 62.100 -0.151 0.000 1.134 59 T CB -0.342 68.446 68.868 -0.134 0.000 0.884 59 T HN 0.666 nan 8.240 nan 0.000 0.479 60 E N 1.976 122.093 120.200 -0.137 0.000 2.046 60 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 60 E C 2.338 178.923 176.600 -0.024 0.000 0.982 60 E CA 1.973 58.326 56.400 -0.078 0.000 0.800 60 E CB -0.480 29.180 29.700 -0.068 0.000 0.756 60 E HN 0.732 nan 8.360 nan 0.000 0.449 61 T N -4.348 110.197 114.554 -0.016 0.000 3.014 61 T HA 0.315 4.664 4.350 -0.001 0.000 0.250 61 T C 1.578 176.256 174.700 -0.036 0.000 1.060 61 T CA 0.616 62.712 62.100 -0.007 0.000 1.040 61 T CB 0.400 69.270 68.868 0.004 0.000 0.971 61 T HN 0.354 nan 8.240 nan 0.000 0.497 62 G N 1.289 110.039 108.800 -0.082 0.000 2.179 62 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 62 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 62 G C -0.076 174.726 174.900 -0.164 0.000 0.977 62 G CA 0.162 45.189 45.100 -0.122 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.516 119.230 119.800 -0.090 0.000 2.373 63 Q HA 0.509 4.848 4.340 -0.001 0.000 0.255 63 Q C -0.519 175.415 176.000 -0.110 0.000 0.980 63 Q CA -0.115 55.677 55.803 -0.019 0.000 0.882 63 Q CB 0.592 29.353 28.738 0.037 0.000 1.249 63 Q HN 0.426 nan 8.270 nan 0.000 0.438 64 Y N 0.953 121.236 120.300 -0.028 0.000 2.323 64 Y HA 0.237 4.786 4.550 -0.001 0.000 0.331 64 Y C -0.018 175.845 175.900 -0.062 0.000 1.092 64 Y CA -0.868 57.204 58.100 -0.046 0.000 1.150 64 Y CB 0.745 39.128 38.460 -0.128 0.000 1.200 64 Y HN 0.512 nan 8.280 nan 0.000 0.472 65 L N 3.407 124.681 121.223 0.085 0.000 2.453 65 L HA 0.518 4.857 4.340 -0.001 0.000 0.272 65 L C -0.158 176.772 176.870 0.100 0.000 1.182 65 L CA 0.453 55.283 54.840 -0.017 0.000 0.858 65 L CB -0.209 41.713 42.059 -0.229 0.000 1.120 65 L HN 0.761 nan 8.230 nan 0.000 0.474 66 A N 6.126 128.879 122.820 -0.112 0.000 2.609 66 A HA 0.732 5.051 4.320 -0.001 0.000 0.291 66 A C -1.269 176.257 177.584 -0.098 0.000 1.096 66 A CA -0.685 51.243 52.037 -0.182 0.000 0.684 66 A CB 1.407 19.967 19.000 -0.734 0.000 1.282 66 A HN 0.741 nan 8.150 nan 0.000 0.412 67 M N 2.264 121.930 119.600 0.111 0.000 2.197 67 M HA 0.418 4.897 4.480 -0.001 0.000 0.301 67 M C -1.077 175.470 176.300 0.413 0.000 0.987 67 M CA -0.593 54.881 55.300 0.289 0.000 0.921 67 M CB 1.338 34.124 32.600 0.312 0.000 1.569 67 M HN 0.984 nan 8.290 nan 0.000 0.431 68 D N 2.036 122.717 120.400 0.468 0.000 2.414 68 D HA 0.059 4.699 4.640 -0.001 0.000 0.251 68 D C 0.773 177.258 176.300 0.308 0.000 1.252 68 D CA -0.149 54.072 54.000 0.367 0.000 0.999 68 D CB 0.382 41.278 40.800 0.160 0.000 1.093 68 D HN 0.590 nan 8.370 nan 0.000 0.515 69 T N -1.699 113.009 114.554 0.258 0.000 2.881 69 T HA -0.137 4.212 4.350 -0.001 0.000 0.270 69 T C 0.644 175.471 174.700 0.211 0.000 1.068 69 T CA 1.233 63.490 62.100 0.262 0.000 1.131 69 T CB -0.438 68.545 68.868 0.191 0.000 0.871 69 T HN 0.332 nan 8.240 nan 0.000 0.479 70 D N -0.359 120.109 120.400 0.113 0.000 2.340 70 D HA 0.272 4.911 4.640 -0.001 0.000 0.217 70 D C 1.422 177.617 176.300 -0.174 0.000 1.081 70 D CA 0.681 54.698 54.000 0.028 0.000 0.842 70 D CB 0.140 40.941 40.800 0.002 0.000 0.934 70 D HN 0.543 nan 8.370 nan 0.000 0.511 71 G N 0.950 109.621 108.800 -0.215 0.000 2.159 71 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.256 71 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.256 71 G C 0.294 175.064 174.900 -0.217 0.000 0.977 71 G CA -0.171 44.601 45.100 -0.546 0.000 0.652 71 G HN 0.331 nan 8.290 nan 0.000 0.531 72 L N 1.052 122.248 121.223 -0.045 0.000 2.305 72 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 72 L C 0.899 177.871 176.870 0.169 0.000 1.085 72 L CA -0.925 53.933 54.840 0.030 0.000 0.813 72 L CB 1.508 43.584 42.059 0.029 0.000 1.157 72 L HN -0.057 nan 8.230 nan 0.000 0.436 73 V N 4.392 124.387 119.914 0.135 0.000 2.530 73 V HA 0.214 4.333 4.120 -0.001 0.000 0.282 73 V C -0.343 175.886 176.094 0.225 0.000 1.048 73 V CA -0.145 62.254 62.300 0.166 0.000 0.997 73 V CB 0.555 32.428 31.823 0.084 0.000 0.987 73 V HN 0.643 nan 8.190 nan 0.000 0.477 74 Y N 2.061 122.411 120.300 0.084 0.000 2.655 74 Y HA 0.856 5.406 4.550 -0.001 0.000 0.336 74 Y C 0.047 176.001 175.900 0.090 0.000 1.154 74 Y CA -1.449 56.692 58.100 0.069 0.000 1.055 74 Y CB 1.525 40.020 38.460 0.059 0.000 1.295 74 Y HN 0.631 nan 8.280 nan 0.000 0.465 75 G N 0.970 109.864 108.800 0.157 0.000 2.335 75 G HA2 0.448 4.407 3.960 -0.001 0.000 0.314 75 G HA3 0.448 4.407 3.960 -0.001 0.000 0.314 75 G C -1.202 173.817 174.900 0.198 0.000 1.129 75 G CA -0.629 44.516 45.100 0.075 0.000 0.912 75 G HN 0.661 nan 8.290 nan 0.000 0.443 76 S N 1.228 116.985 115.700 0.095 0.000 2.489 76 S HA 0.231 4.700 4.470 -0.001 0.000 0.291 76 S C 1.155 175.877 174.600 0.203 0.000 1.151 76 S CA -0.662 57.666 58.200 0.215 0.000 1.082 76 S CB 1.393 64.671 63.200 0.129 0.000 1.019 76 S HN 0.548 nan 8.310 nan 0.000 0.492 77 Q N 1.796 121.697 119.800 0.168 0.000 2.167 77 Q HA 0.009 4.348 4.340 -0.001 0.000 0.202 77 Q C 0.975 177.057 176.000 0.137 0.000 0.970 77 Q CA 1.084 56.968 55.803 0.136 0.000 0.855 77 Q CB -0.349 28.442 28.738 0.089 0.000 0.911 77 Q HN 0.879 nan 8.270 nan 0.000 0.438 78 T N -1.399 113.187 114.554 0.054 0.000 2.908 78 T HA 0.572 4.922 4.350 -0.001 0.000 0.290 78 T C -2.835 171.659 174.700 -0.342 0.000 1.034 78 T CA -2.305 59.739 62.100 -0.093 0.000 1.010 78 T CB 2.561 71.390 68.868 -0.064 0.000 1.068 78 T HN -0.195 nan 8.240 nan 0.000 0.481 79 P HA 0.377 nan 4.420 nan 0.000 0.280 79 P C -1.058 176.013 177.300 -0.381 0.000 1.244 79 P CA -0.272 62.245 63.100 -0.973 0.000 0.784 79 P CB 0.566 31.335 31.700 -1.550 0.000 0.913 80 N N -0.148 118.429 118.700 -0.205 0.000 3.204 80 N HA 0.168 4.907 4.740 -0.001 0.000 0.285 80 N C 0.557 176.077 175.510 0.015 0.000 1.536 80 N CA -0.815 52.204 53.050 -0.052 0.000 0.832 80 N CB 0.265 38.743 38.487 -0.016 0.000 1.645 80 N HN 0.149 nan 8.380 nan 0.000 0.586 81 E N -0.407 119.794 120.200 0.002 0.000 2.209 81 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 81 E C 0.273 176.840 176.600 -0.053 0.000 0.993 81 E CA 1.090 57.474 56.400 -0.026 0.000 0.819 81 E CB -0.104 29.563 29.700 -0.055 0.000 0.745 81 E HN 0.598 nan 8.360 nan 0.000 0.477 82 E N -0.502 119.692 120.200 -0.009 0.000 2.482 82 E HA -0.063 4.286 4.350 -0.001 0.000 0.196 82 E C 1.429 177.977 176.600 -0.087 0.000 1.047 82 E CA 0.130 56.524 56.400 -0.010 0.000 0.869 82 E CB 0.152 29.943 29.700 0.152 0.000 0.836 82 E HN 0.267 nan 8.360 nan 0.000 0.520 83 C N 0.528 119.821 119.300 -0.012 0.000 2.673 83 C HA 0.209 4.668 4.460 -0.001 0.000 0.264 83 C C 1.023 176.145 174.990 0.220 0.000 1.304 83 C CA -0.482 58.616 59.018 0.134 0.000 1.727 83 C CB -0.507 27.313 27.740 0.134 0.000 1.932 83 C HN 0.252 nan 8.230 nan 0.000 0.563 84 L N 1.240 122.450 121.223 -0.021 0.000 2.331 84 L HA 0.405 4.744 4.340 -0.001 0.000 0.278 84 L C -0.707 175.973 176.870 -0.317 0.000 1.106 84 L CA 0.294 55.079 54.840 -0.092 0.000 0.824 84 L CB 0.421 42.391 42.059 -0.149 0.000 1.142 84 L HN 0.138 nan 8.230 nan 0.000 0.443 85 F N 2.801 122.774 119.950 0.038 0.000 2.551 85 F HA 0.454 4.981 4.527 -0.001 0.000 0.316 85 F C -0.133 175.719 175.800 0.086 0.000 1.089 85 F CA -0.681 57.373 58.000 0.090 0.000 0.915 85 F CB 1.707 40.815 39.000 0.179 0.000 1.186 85 F HN 0.158 nan 8.300 nan 0.000 0.456 86 L N 2.551 123.913 121.223 0.231 0.000 2.283 86 L HA 0.291 4.631 4.340 -0.001 0.000 0.287 86 L C 0.166 177.112 176.870 0.127 0.000 1.073 86 L CA -0.218 54.707 54.840 0.140 0.000 0.822 86 L CB 0.658 42.766 42.059 0.082 0.000 1.186 86 L HN 0.638 nan 8.230 nan 0.000 0.436 87 E N 5.309 125.561 120.200 0.086 0.000 2.105 87 E HA 0.238 4.588 4.350 -0.001 0.000 0.285 87 E C -0.731 175.788 176.600 -0.135 0.000 1.055 87 E CA -0.591 55.752 56.400 -0.095 0.000 0.843 87 E CB 0.553 30.313 29.700 0.100 0.000 1.067 87 E HN 0.437 nan 8.360 nan 0.000 0.398 88 R N 3.222 123.615 120.500 -0.179 0.000 2.837 88 R HA 0.383 4.723 4.340 -0.001 0.000 0.271 88 R C -0.729 175.536 176.300 -0.057 0.000 0.993 88 R CA -1.157 54.892 56.100 -0.085 0.000 0.931 88 R CB 1.158 31.476 30.300 0.030 0.000 1.206 88 R HN 0.512 nan 8.270 nan 0.000 0.474 89 L N 1.199 122.404 121.223 -0.030 0.000 2.417 89 L HA 0.299 4.638 4.340 -0.001 0.000 0.268 89 L C -0.292 176.615 176.870 0.063 0.000 1.158 89 L CA 0.347 55.190 54.840 0.005 0.000 0.819 89 L CB 0.645 42.690 42.059 -0.025 0.000 1.112 89 L HN 0.572 nan 8.230 nan 0.000 0.458 90 E N 2.224 122.483 120.200 0.100 0.000 2.292 90 E HA 0.320 4.669 4.350 -0.001 0.000 0.272 90 E C -0.728 175.951 176.600 0.131 0.000 0.881 90 E CA -0.289 56.192 56.400 0.136 0.000 0.754 90 E CB 1.192 30.996 29.700 0.173 0.000 1.201 90 E HN 0.598 nan 8.360 nan 0.000 0.425 91 E N 2.734 122.979 120.200 0.075 0.000 2.539 91 E HA -0.371 3.979 4.350 -0.001 0.000 0.253 91 E C -0.305 176.197 176.600 -0.163 0.000 1.145 91 E CA 0.831 57.254 56.400 0.038 0.000 0.738 91 E CB -1.425 28.380 29.700 0.174 0.000 1.308 91 E HN 0.817 nan 8.360 nan 0.000 0.409 92 N N -2.854 115.712 118.700 -0.222 0.000 2.929 92 N HA -0.283 4.456 4.740 -0.001 0.000 0.234 92 N C 0.467 175.617 175.510 -0.600 0.000 0.908 92 N CA 2.143 54.918 53.050 -0.459 0.000 0.993 92 N CB -0.947 37.131 38.487 -0.682 0.000 1.075 92 N HN 0.639 nan 8.380 nan 0.000 0.603 93 H N -3.886 115.154 119.070 -0.050 0.000 3.583 93 H HA 0.299 4.855 4.556 -0.001 0.000 0.251 93 H C -0.357 174.829 175.328 -0.236 0.000 1.060 93 H CA -0.277 55.658 56.048 -0.189 0.000 1.159 93 H CB 0.455 30.012 29.762 -0.341 0.000 1.496 93 H HN 0.098 nan 8.280 nan 0.000 0.540 94 Y N 1.082 121.455 120.300 0.120 0.000 2.458 94 Y HA 0.327 4.876 4.550 -0.001 0.000 0.322 94 Y C 0.169 176.113 175.900 0.073 0.000 1.259 94 Y CA -1.101 57.064 58.100 0.108 0.000 1.302 94 Y CB 0.716 39.228 38.460 0.087 0.000 1.314 94 Y HN 0.012 nan 8.280 nan 0.000 0.509 95 N N -0.089 118.794 118.700 0.304 0.000 2.399 95 N HA 0.441 5.181 4.740 -0.001 0.000 0.295 95 N C -0.947 174.609 175.510 0.076 0.000 1.048 95 N CA -0.629 52.481 53.050 0.101 0.000 0.886 95 N CB 1.535 40.085 38.487 0.105 0.000 1.185 95 N HN 0.628 nan 8.380 nan 0.000 0.487 96 T N -1.424 113.043 114.554 -0.144 0.000 2.908 96 T HA 0.620 4.970 4.350 -0.001 0.000 0.290 96 T C -1.152 173.299 174.700 -0.416 0.000 1.034 96 T CA -0.612 61.479 62.100 -0.014 0.000 1.010 96 T CB 0.849 69.838 68.868 0.202 0.000 1.068 96 T HN 0.278 nan 8.240 nan 0.000 0.481 97 Y N 0.869 121.324 120.300 0.259 0.000 2.363 97 Y HA 0.546 5.095 4.550 -0.001 0.000 0.325 97 Y C -0.099 175.992 175.900 0.319 0.000 0.984 97 Y CA -1.188 57.022 58.100 0.182 0.000 1.248 97 Y CB 1.121 39.482 38.460 -0.165 0.000 1.116 97 Y HN 0.575 nan 8.280 nan 0.000 0.470 98 I N 2.363 123.115 120.570 0.303 0.000 2.353 98 I HA 0.207 4.376 4.170 -0.001 0.000 0.293 98 I C 0.467 176.678 176.117 0.156 0.000 0.992 98 I CA -0.751 60.569 61.300 0.033 0.000 1.268 98 I CB 1.541 39.405 38.000 -0.226 0.000 1.387 98 I HN 0.542 nan 8.210 nan 0.000 0.478 99 S N 6.024 121.772 115.700 0.080 0.000 2.515 99 S HA -0.017 4.453 4.470 -0.001 0.000 0.285 99 S C 1.192 175.676 174.600 -0.194 0.000 1.265 99 S CA -0.143 57.944 58.200 -0.188 0.000 1.079 99 S CB 0.457 63.708 63.200 0.084 0.000 0.877 99 S HN 0.779 nan 8.310 nan 0.000 0.493 100 K N 4.431 124.657 120.400 -0.290 0.000 2.057 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 100 K C 2.088 178.548 176.600 -0.233 0.000 1.049 100 K CA 1.629 57.797 56.287 -0.199 0.000 0.931 100 K CB -0.250 32.144 32.500 -0.177 0.000 0.714 100 K HN 0.737 nan 8.250 nan 0.000 0.440 101 K N -0.324 119.889 120.400 -0.312 0.000 2.103 101 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 101 K C 0.805 177.014 176.600 -0.652 0.000 1.048 101 K CA 1.424 57.428 56.287 -0.471 0.000 0.930 101 K CB 0.053 32.215 32.500 -0.564 0.000 0.716 101 K HN 0.351 nan 8.250 nan 0.000 0.444 102 H N -1.007 117.919 119.070 -0.240 0.000 2.469 102 H HA 0.264 4.819 4.556 -0.001 0.000 0.286 102 H C 1.079 176.185 175.328 -0.370 0.000 1.106 102 H CA 0.381 56.177 56.048 -0.419 0.000 1.055 102 H CB 0.789 30.187 29.762 -0.606 0.000 1.618 102 H HN 0.271 nan 8.280 nan 0.000 0.559 103 A N 1.708 124.415 122.820 -0.187 0.000 1.917 103 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 103 A C 2.309 179.810 177.584 -0.139 0.000 1.182 103 A CA 1.770 53.716 52.037 -0.153 0.000 0.633 103 A CB -0.059 18.873 19.000 -0.113 0.000 0.819 103 A HN 0.417 nan 8.150 nan 0.000 0.448 104 E N 0.587 120.699 120.200 -0.147 0.000 2.333 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 104 E C 1.196 177.728 176.600 -0.112 0.000 1.007 104 E CA 1.452 57.788 56.400 -0.107 0.000 0.845 104 E CB -0.355 29.285 29.700 -0.100 0.000 0.766 104 E HN 0.664 nan 8.360 nan 0.000 0.507 105 K N 0.188 120.457 120.400 -0.219 0.000 2.358 105 K HA 0.086 4.406 4.320 -0.001 0.000 0.197 105 K C -0.356 176.236 176.600 -0.013 0.000 1.025 105 K CA 0.004 56.159 56.287 -0.219 0.000 1.104 105 K CB 0.196 32.302 32.500 -0.657 0.000 0.855 105 K HN -0.055 nan 8.250 nan 0.000 0.531 106 N N 0.609 119.277 118.700 -0.053 0.000 2.727 106 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 106 N C -1.676 173.881 175.510 0.078 0.000 1.040 106 N CA 0.744 53.750 53.050 -0.074 0.000 0.712 106 N CB -1.163 37.410 38.487 0.144 0.000 0.912 106 N HN 0.213 nan 8.380 nan 0.000 0.545 107 W N 0.765 121.929 121.300 -0.227 0.000 2.331 107 W HA 0.536 5.196 4.660 -0.001 0.000 0.306 107 W C 0.425 176.837 176.519 -0.178 0.000 1.162 107 W CA -0.468 56.829 57.345 -0.081 0.000 1.232 107 W CB -0.088 29.365 29.460 -0.011 0.000 1.235 107 W HN 0.017 nan 8.180 nan 0.000 0.479 108 F N 2.650 122.730 119.950 0.216 0.000 2.594 108 F HA 0.483 5.010 4.527 -0.001 0.000 0.335 108 F C 0.001 175.913 175.800 0.186 0.000 1.058 108 F CA -1.523 56.590 58.000 0.188 0.000 0.981 108 F CB 0.788 39.828 39.000 0.067 0.000 1.289 108 F HN -0.065 nan 8.300 nan 0.000 0.490 109 L N 1.451 122.941 121.223 0.445 0.000 2.331 109 L HA 0.785 5.124 4.340 -0.001 0.000 0.278 109 L C -0.188 176.894 176.870 0.353 0.000 1.106 109 L CA 0.360 55.349 54.840 0.247 0.000 0.824 109 L CB 0.348 42.372 42.059 -0.058 0.000 1.142 109 L HN 0.642 nan 8.230 nan 0.000 0.443 110 G N 5.161 114.112 108.800 0.251 0.000 2.703 110 G HA2 0.548 4.508 3.960 -0.001 0.000 0.294 110 G HA3 0.548 4.508 3.960 -0.001 0.000 0.294 110 G C -2.054 172.899 174.900 0.088 0.000 1.451 110 G CA -0.781 44.431 45.100 0.186 0.000 0.869 110 G HN 0.657 nan 8.290 nan 0.000 0.516 111 L N 1.091 122.302 121.223 -0.020 0.000 2.362 111 L HA 0.491 4.831 4.340 -0.001 0.000 0.275 111 L C 0.328 177.108 176.870 -0.150 0.000 0.998 111 L CA -0.963 53.826 54.840 -0.084 0.000 0.820 111 L CB 2.358 44.365 42.059 -0.087 0.000 1.270 111 L HN 0.442 nan 8.230 nan 0.000 0.415 112 K N 1.478 121.792 120.400 -0.143 0.000 2.118 112 K HA 0.203 4.522 4.320 -0.001 0.000 0.240 112 K C 0.701 177.234 176.600 -0.113 0.000 1.035 112 K CA -0.496 55.715 56.287 -0.126 0.000 0.899 112 K CB 0.901 33.339 32.500 -0.103 0.000 1.085 112 K HN 0.421 nan 8.250 nan 0.000 0.498 113 K N 0.937 121.301 120.400 -0.060 0.000 2.209 113 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 113 K C 1.209 177.869 176.600 0.100 0.000 1.048 113 K CA 1.575 57.872 56.287 0.017 0.000 0.940 113 K CB -0.210 32.283 32.500 -0.011 0.000 0.729 113 K HN 0.507 nan 8.250 nan 0.000 0.451 114 N N -0.162 118.531 118.700 -0.012 0.000 2.398 114 N HA 0.005 4.745 4.740 -0.001 0.000 0.188 114 N C 0.910 176.317 175.510 -0.171 0.000 1.122 114 N CA 0.830 53.870 53.050 -0.018 0.000 0.866 114 N CB 0.500 38.969 38.487 -0.030 0.000 0.970 114 N HN 0.215 nan 8.380 nan 0.000 0.462 115 G N -0.562 107.912 108.800 -0.544 0.000 2.176 115 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.253 115 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.253 115 G C -0.007 174.651 174.900 -0.403 0.000 0.979 115 G CA 0.432 44.930 45.100 -1.003 0.000 0.641 115 G HN 0.882 nan 8.290 nan 0.000 0.530 116 S N -0.822 114.734 115.700 -0.240 0.000 2.585 116 S HA 0.637 5.106 4.470 -0.001 0.000 0.277 116 S C 0.648 175.183 174.600 -0.108 0.000 1.241 116 S CA -0.273 57.847 58.200 -0.133 0.000 1.041 116 S CB 1.926 65.072 63.200 -0.090 0.000 0.987 116 S HN 0.747 nan 8.310 nan 0.000 0.512 117 C N 2.975 122.236 119.300 -0.065 0.000 2.652 117 C HA 0.344 4.803 4.460 -0.001 0.000 0.412 117 C C 1.092 176.053 174.990 -0.049 0.000 1.294 117 C CA -0.354 58.641 59.018 -0.039 0.000 2.127 117 C CB -0.387 27.345 27.740 -0.013 0.000 2.691 117 C HN 0.852 nan 8.230 nan 0.000 0.615 118 K N 1.493 121.865 120.400 -0.045 0.000 2.118 118 K HA 0.349 4.668 4.320 -0.001 0.000 0.264 118 K C 0.171 176.721 176.600 -0.084 0.000 1.000 118 K CA -0.353 55.892 56.287 -0.069 0.000 0.929 118 K CB 0.719 33.173 32.500 -0.076 0.000 1.021 118 K HN 0.590 nan 8.250 nan 0.000 0.463 119 R N 0.599 121.023 120.500 -0.127 0.000 2.441 119 R HA 0.053 4.393 4.340 -0.001 0.000 0.284 119 R C 1.297 177.397 176.300 -0.333 0.000 1.070 119 R CA 0.272 56.247 56.100 -0.208 0.000 1.047 119 R CB 0.743 30.919 30.300 -0.206 0.000 1.016 119 R HN 0.887 nan 8.270 nan 0.000 0.477 120 G N 4.830 113.296 108.800 -0.558 0.000 2.732 120 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.222 120 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.222 120 G C -1.044 173.276 174.900 -0.967 0.000 1.203 120 G CA 0.680 45.214 45.100 -0.943 0.000 0.780 120 G HN 0.606 nan 8.290 nan 0.000 0.621 121 P HA 0.004 nan 4.420 nan 0.000 0.225 121 P C 1.657 178.911 177.300 -0.076 0.000 1.148 121 P CA 0.665 63.572 63.100 -0.322 0.000 0.779 121 P CB 0.101 31.713 31.700 -0.146 0.000 0.780 122 R N -0.616 119.803 120.500 -0.135 0.000 2.276 122 R HA 0.094 4.434 4.340 -0.001 0.000 0.196 122 R C 1.094 177.363 176.300 -0.052 0.000 0.961 122 R CA 0.608 56.681 56.100 -0.046 0.000 1.024 122 R CB -1.037 29.214 30.300 -0.082 0.000 0.940 122 R HN 0.310 nan 8.270 nan 0.000 0.480 123 T N -0.030 114.499 114.554 -0.041 0.000 2.918 123 T HA 0.420 4.770 4.350 -0.001 0.000 0.283 123 T C 0.039 174.772 174.700 0.056 0.000 1.001 123 T CA -0.567 61.484 62.100 -0.081 0.000 1.041 123 T CB 1.538 70.468 68.868 0.103 0.000 1.028 123 T HN 0.417 nan 8.240 nan 0.000 0.511 124 H N -0.867 118.199 119.070 -0.006 0.000 3.005 124 H HA 0.208 4.763 4.556 -0.001 0.000 0.311 124 H C -1.735 173.449 175.328 -0.241 0.000 1.366 124 H CA -0.986 55.083 56.048 0.034 0.000 1.210 124 H CB -0.066 29.764 29.762 0.113 0.000 1.894 124 H HN 0.549 nan 8.280 nan 0.000 0.520 125 Y N 0.639 121.011 120.300 0.120 0.000 2.712 125 Y HA 0.265 4.814 4.550 -0.001 0.000 0.333 125 Y C 1.775 177.703 175.900 0.048 0.000 1.225 125 Y CA 2.812 60.897 58.100 -0.026 0.000 1.499 125 Y CB 0.443 38.984 38.460 0.137 0.000 1.288 125 Y HN 1.066 nan 8.280 nan 0.000 0.575 126 G N 1.644 110.534 108.800 0.149 0.000 2.238 126 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 126 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 126 G C 0.119 175.024 174.900 0.008 0.000 0.996 126 G CA -0.298 44.864 45.100 0.104 0.000 0.632 126 G HN 0.538 nan 8.290 nan 0.000 0.503 127 Q N 0.070 119.805 119.800 -0.108 0.000 2.306 127 Q HA 0.526 4.866 4.340 -0.001 0.000 0.241 127 Q C 0.908 176.768 176.000 -0.232 0.000 0.948 127 Q CA -0.535 55.147 55.803 -0.202 0.000 0.886 127 Q CB 0.857 29.364 28.738 -0.385 0.000 1.227 127 Q HN 0.001 nan 8.270 nan 0.000 0.457 128 K N 0.816 121.083 120.400 -0.222 0.000 2.243 128 K HA 0.037 4.357 4.320 -0.001 0.000 0.201 128 K C 1.635 178.023 176.600 -0.353 0.000 1.051 128 K CA 0.790 56.911 56.287 -0.277 0.000 0.970 128 K CB -0.367 31.998 32.500 -0.224 0.000 0.755 128 K HN 0.667 nan 8.250 nan 0.000 0.465 129 A N 1.639 124.273 122.820 -0.311 0.000 2.024 129 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 129 A C 1.963 179.325 177.584 -0.369 0.000 1.164 129 A CA 1.415 53.260 52.037 -0.320 0.000 0.643 129 A CB -0.771 18.087 19.000 -0.238 0.000 0.806 129 A HN 0.444 nan 8.150 nan 0.000 0.451 130 I N -3.037 117.326 120.570 -0.346 0.000 3.578 130 I HA 0.244 4.413 4.170 -0.001 0.000 0.295 130 I C -0.167 175.832 176.117 -0.195 0.000 1.280 130 I CA -0.104 61.066 61.300 -0.216 0.000 1.347 130 I CB -0.182 37.573 38.000 -0.409 0.000 1.051 130 I HN 0.011 nan 8.210 nan 0.000 0.460 131 L N 2.115 123.060 121.223 -0.464 0.000 2.278 131 L HA 0.433 4.772 4.340 -0.001 0.000 0.287 131 L C -0.917 175.599 176.870 -0.590 0.000 1.072 131 L CA -0.128 54.430 54.840 -0.471 0.000 0.819 131 L CB 0.321 41.856 42.059 -0.873 0.000 1.176 131 L HN 0.005 nan 8.230 nan 0.000 0.435 132 F N 3.510 123.509 119.950 0.082 0.000 2.538 132 F HA 0.579 5.106 4.527 -0.001 0.000 0.325 132 F C -0.287 175.742 175.800 0.383 0.000 1.066 132 F CA -0.806 57.317 58.000 0.206 0.000 0.946 132 F CB 2.013 41.161 39.000 0.245 0.000 1.199 132 F HN 0.187 nan 8.300 nan 0.000 0.473 133 L N 5.230 126.798 121.223 0.574 0.000 2.342 133 L HA 0.593 4.932 4.340 -0.001 0.000 0.276 133 L C -2.611 174.497 176.870 0.397 0.000 0.997 133 L CA -2.278 52.839 54.840 0.461 0.000 0.838 133 L CB 1.464 43.795 42.059 0.455 0.000 1.224 133 L HN 0.184 nan 8.230 nan 0.000 0.416 134 P HA 0.240 nan 4.420 nan 0.000 0.276 134 P C -1.107 176.307 177.300 0.190 0.000 1.253 134 P CA 0.142 63.389 63.100 0.245 0.000 0.766 134 P CB 0.538 32.350 31.700 0.186 0.000 0.845 135 L N 5.844 127.191 121.223 0.206 0.000 2.330 135 L HA 0.551 4.890 4.340 -0.001 0.000 0.271 135 L C -2.136 174.792 176.870 0.097 0.000 1.013 135 L CA -2.955 51.970 54.840 0.142 0.000 0.816 135 L CB 1.918 44.080 42.059 0.172 0.000 1.287 135 L HN 0.125 nan 8.230 nan 0.000 0.435 136 P HA 0.077 nan 4.420 nan 0.000 0.269 136 P C -0.271 177.032 177.300 0.005 0.000 1.209 136 P CA -0.156 62.959 63.100 0.026 0.000 0.776 136 P CB 0.833 32.538 31.700 0.009 0.000 0.876 137 V N 0.000 119.909 119.914 -0.009 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556