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_C 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 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.020 58.000 0.034 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 N N 3.243 121.938 118.700 -0.008 0.000 2.411 2 N HA 0.449 5.188 4.740 -0.000 0.000 0.259 2 N C -0.519 174.908 175.510 -0.138 0.000 1.103 2 N CA 0.163 53.182 53.050 -0.051 0.000 0.954 2 N CB 1.454 39.933 38.487 -0.013 0.000 1.085 2 N HN 0.297 nan 8.380 nan 0.000 0.485 3 L N 3.438 124.553 121.223 -0.180 0.000 2.334 3 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 3 L C -1.950 174.859 176.870 -0.101 0.000 1.020 3 L CA -1.866 52.861 54.840 -0.189 0.000 0.812 3 L CB 1.384 43.289 42.059 -0.256 0.000 1.264 3 L HN 0.239 nan 8.230 nan 0.000 0.439 4 P HA 0.354 nan 4.420 nan 0.000 0.278 4 P C -2.629 174.631 177.300 -0.067 0.000 1.258 4 P CA -1.635 61.434 63.100 -0.051 0.000 0.811 4 P CB -0.426 31.256 31.700 -0.029 0.000 1.063 5 P HA 0.112 nan 4.420 nan 0.000 0.267 5 P C 0.440 177.654 177.300 -0.142 0.000 1.200 5 P CA 0.203 63.258 63.100 -0.075 0.000 0.772 5 P CB -0.033 31.637 31.700 -0.051 0.000 0.855 6 G N 0.279 108.969 108.800 -0.182 0.000 2.353 6 G HA2 0.324 4.284 3.960 -0.000 0.000 0.239 6 G HA3 0.324 4.284 3.960 -0.000 0.000 0.239 6 G C 0.420 175.090 174.900 -0.382 0.000 1.295 6 G CA 0.016 44.901 45.100 -0.359 0.000 0.884 6 G HN 0.843 nan 8.290 nan 0.000 0.537 7 N N 1.131 119.419 118.700 -0.685 0.000 2.651 7 N HA 0.400 5.140 4.740 -0.000 0.000 0.277 7 N C 0.058 175.447 175.510 -0.203 0.000 1.787 7 N CA -0.530 52.323 53.050 -0.329 0.000 0.818 7 N CB 0.063 38.486 38.487 -0.106 0.000 1.316 7 N HN 0.560 nan 8.380 nan 0.000 0.503 8 Y N -0.772 119.561 120.300 0.056 0.000 2.430 8 Y HA 0.301 4.851 4.550 -0.000 0.000 0.254 8 Y C 2.452 178.380 175.900 0.047 0.000 1.088 8 Y CA 0.395 58.529 58.100 0.057 0.000 1.267 8 Y CB -0.207 38.288 38.460 0.060 0.000 1.204 8 Y HN 0.458 nan 8.280 nan 0.000 0.515 9 K N 1.856 122.335 120.400 0.132 0.000 2.057 9 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 9 K C 0.810 177.456 176.600 0.076 0.000 1.049 9 K CA 1.382 57.724 56.287 0.092 0.000 0.931 9 K CB -0.498 32.033 32.500 0.052 0.000 0.714 9 K HN 0.350 nan 8.250 nan 0.000 0.440 10 K N 0.280 120.719 120.400 0.066 0.000 2.281 10 K HA 0.381 4.701 4.320 -0.000 0.000 0.242 10 K C -2.757 173.885 176.600 0.070 0.000 0.971 10 K CA -2.451 53.868 56.287 0.053 0.000 0.834 10 K CB 2.030 34.550 32.500 0.033 0.000 1.181 10 K HN 0.020 nan 8.250 nan 0.000 0.435 11 P HA 0.115 nan 4.420 nan 0.000 0.272 11 P C -0.965 176.379 177.300 0.074 0.000 1.230 11 P CA -0.181 62.956 63.100 0.061 0.000 0.788 11 P CB 0.684 32.393 31.700 0.015 0.000 0.949 12 K N 0.923 121.394 120.400 0.118 0.000 2.466 12 K HA 0.552 4.872 4.320 -0.000 0.000 0.260 12 K C -0.473 176.247 176.600 0.200 0.000 1.011 12 K CA -0.909 55.462 56.287 0.138 0.000 0.871 12 K CB 1.556 34.152 32.500 0.160 0.000 1.404 12 K HN 0.373 nan 8.250 nan 0.000 0.450 13 L N 1.750 123.097 121.223 0.205 0.000 2.322 13 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 13 L C -0.154 176.943 176.870 0.377 0.000 1.036 13 L CA -0.912 54.105 54.840 0.295 0.000 0.807 13 L CB 0.740 42.938 42.059 0.231 0.000 1.226 13 L HN 0.275 nan 8.230 nan 0.000 0.433 14 L N 3.717 125.191 121.223 0.420 0.000 2.297 14 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 14 L C -0.859 176.353 176.870 0.571 0.000 1.040 14 L CA -0.467 54.580 54.840 0.345 0.000 0.867 14 L CB 0.556 42.555 42.059 -0.099 0.000 1.244 14 L HN 0.465 nan 8.230 nan 0.000 0.433 15 Y N 3.393 123.963 120.300 0.451 0.000 2.350 15 Y HA 0.218 4.768 4.550 -0.000 0.000 0.340 15 Y C 0.104 176.096 175.900 0.154 0.000 1.006 15 Y CA -0.382 57.883 58.100 0.275 0.000 1.166 15 Y CB 1.045 39.618 38.460 0.188 0.000 1.168 15 Y HN 0.557 nan 8.280 nan 0.000 0.502 16 C N 6.107 125.095 119.300 -0.519 0.000 2.394 16 C HA 0.208 4.668 4.460 -0.000 0.000 0.362 16 C C 1.810 176.307 174.990 -0.821 0.000 1.268 16 C CA 0.295 58.860 59.018 -0.754 0.000 1.828 16 C CB -0.485 26.852 27.740 -0.672 0.000 2.442 16 C HN 1.114 nan 8.230 nan 0.000 0.549 17 S N 4.123 119.506 115.700 -0.529 0.000 2.383 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 17 S C 1.896 176.318 174.600 -0.296 0.000 1.030 17 S CA 2.164 60.192 58.200 -0.287 0.000 1.002 17 S CB -0.434 62.587 63.200 -0.298 0.000 0.829 17 S HN 0.944 nan 8.310 nan 0.000 0.467 18 N N 1.044 119.532 118.700 -0.352 0.000 2.020 18 N HA -0.106 4.634 4.740 -0.000 0.000 0.200 18 N C 1.380 176.790 175.510 -0.168 0.000 1.054 18 N CA 2.198 55.100 53.050 -0.246 0.000 0.874 18 N CB -0.898 37.437 38.487 -0.253 0.000 1.075 18 N HN 0.429 nan 8.380 nan 0.000 0.446 19 G N -2.818 105.904 108.800 -0.129 0.000 3.519 19 G HA2 0.390 4.350 3.960 -0.000 0.000 0.269 19 G HA3 0.390 4.350 3.960 -0.000 0.000 0.269 19 G C 0.389 175.078 174.900 -0.352 0.000 1.028 19 G CA 0.258 45.310 45.100 -0.079 0.000 0.809 19 G HN 0.693 nan 8.290 nan 0.000 0.521 20 G N 0.495 109.022 108.800 -0.455 0.000 2.333 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.296 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.296 20 G C -0.198 174.195 174.900 -0.846 0.000 1.059 20 G CA 0.225 44.926 45.100 -0.666 0.000 1.050 20 G HN 0.736 nan 8.290 nan 0.000 0.508 21 H N -1.526 117.138 119.070 -0.676 0.000 2.621 21 H HA 0.692 5.247 4.556 -0.001 0.000 0.360 21 H C -0.190 174.863 175.328 -0.459 0.000 1.163 21 H CA -0.787 54.994 56.048 -0.446 0.000 1.194 21 H CB 1.005 30.650 29.762 -0.195 0.000 1.649 21 H HN 0.151 nan 8.280 nan 0.000 0.532 22 F N 1.512 121.582 119.950 0.201 0.000 2.408 22 F HA 0.179 4.707 4.527 0.001 0.000 0.344 22 F C 0.097 176.041 175.800 0.240 0.000 1.112 22 F CA -0.922 57.223 58.000 0.241 0.000 1.096 22 F CB 0.608 39.756 39.000 0.245 0.000 1.129 22 F HN 0.275 nan 8.300 nan 0.000 0.486 23 L N 4.649 126.124 121.223 0.420 0.000 2.514 23 L HA 0.223 4.563 4.340 -0.000 0.000 0.280 23 L C -0.001 177.126 176.870 0.429 0.000 1.223 23 L CA 0.484 55.493 54.840 0.282 0.000 0.864 23 L CB 0.121 42.172 42.059 -0.015 0.000 1.118 23 L HN 0.772 nan 8.230 nan 0.000 0.494 24 R N 5.243 125.938 120.500 0.325 0.000 2.604 24 R HA 0.593 4.933 4.340 -0.000 0.000 0.281 24 R C -1.748 174.697 176.300 0.242 0.000 1.020 24 R CA -0.667 55.627 56.100 0.323 0.000 0.899 24 R CB 1.132 31.567 30.300 0.226 0.000 1.205 24 R HN 0.730 nan 8.270 nan 0.000 0.450 25 I N 6.167 126.868 120.570 0.219 0.000 2.382 25 I HA 0.270 4.439 4.170 -0.000 0.000 0.285 25 I C -0.175 175.922 176.117 -0.033 0.000 1.007 25 I CA -0.787 60.580 61.300 0.112 0.000 1.142 25 I CB 1.612 39.703 38.000 0.152 0.000 1.289 25 I HN 0.452 nan 8.210 nan 0.000 0.453 26 L N 7.734 128.906 121.223 -0.085 0.000 2.439 26 L HA 0.276 4.616 4.340 -0.000 0.000 0.261 26 L C -1.199 175.535 176.870 -0.228 0.000 1.153 26 L CA -1.434 53.252 54.840 -0.257 0.000 0.808 26 L CB 0.481 42.445 42.059 -0.158 0.000 1.126 26 L HN 0.328 nan 8.230 nan 0.000 0.460 27 P HA -0.200 nan 4.420 nan 0.000 0.217 27 P C 0.549 177.805 177.300 -0.074 0.000 1.148 27 P CA 1.234 64.231 63.100 -0.172 0.000 0.828 27 P CB -0.101 31.509 31.700 -0.149 0.000 0.783 28 D N -1.988 118.373 120.400 -0.065 0.000 2.363 28 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 28 D C 1.420 177.725 176.300 0.009 0.000 1.020 28 D CA 0.659 54.646 54.000 -0.021 0.000 0.892 28 D CB -0.992 39.797 40.800 -0.018 0.000 0.900 28 D HN 0.269 nan 8.370 nan 0.000 0.531 29 G N -0.721 108.088 108.800 0.015 0.000 2.175 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 29 G C 0.400 175.350 174.900 0.082 0.000 0.982 29 G CA 0.243 45.386 45.100 0.072 0.000 0.641 29 G HN 0.466 nan 8.290 nan 0.000 0.527 30 T N 0.749 115.326 114.554 0.038 0.000 2.919 30 T HA 0.497 4.847 4.350 -0.000 0.000 0.302 30 T C 0.272 174.999 174.700 0.046 0.000 1.031 30 T CA 0.205 62.330 62.100 0.041 0.000 1.127 30 T CB 2.408 71.285 68.868 0.014 0.000 0.952 30 T HN 0.579 nan 8.240 nan 0.000 0.540 31 V N 4.256 124.203 119.914 0.056 0.000 2.540 31 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 31 V C -0.424 175.692 176.094 0.036 0.000 1.035 31 V CA -0.754 61.578 62.300 0.053 0.000 0.873 31 V CB 1.845 33.696 31.823 0.047 0.000 0.992 31 V HN 1.126 nan 8.190 nan 0.000 0.428 32 D N 2.907 123.333 120.400 0.044 0.000 3.376 32 D HA 0.566 5.206 4.640 -0.000 0.000 0.344 32 D C -0.279 176.044 176.300 0.037 0.000 1.428 32 D CA -0.142 53.867 54.000 0.015 0.000 0.949 32 D CB 1.436 42.236 40.800 0.000 0.000 1.451 32 D HN 0.750 nan 8.370 nan 0.000 0.578 33 G N -1.601 107.189 108.800 -0.017 0.000 2.519 33 G HA2 0.555 4.515 3.960 -0.000 0.000 0.307 33 G HA3 0.555 4.515 3.960 -0.000 0.000 0.307 33 G C -1.347 173.636 174.900 0.138 0.000 1.266 33 G CA -0.477 44.647 45.100 0.040 0.000 0.970 33 G HN 0.521 nan 8.290 nan 0.000 0.481 34 T N -0.575 114.163 114.554 0.306 0.000 2.909 34 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 34 T C 0.691 175.608 174.700 0.361 0.000 1.073 34 T CA -0.675 61.629 62.100 0.341 0.000 0.999 34 T CB 1.547 70.570 68.868 0.259 0.000 1.098 34 T HN 0.416 nan 8.240 nan 0.000 0.477 35 R N 1.306 121.952 120.500 0.242 0.000 2.317 35 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 35 R C -0.207 176.281 176.300 0.314 0.000 0.914 35 R CA -0.173 56.002 56.100 0.126 0.000 1.060 35 R CB 0.190 30.458 30.300 -0.053 0.000 1.015 35 R HN 0.469 nan 8.270 nan 0.000 0.498 36 D N 1.379 121.962 120.400 0.305 0.000 2.374 36 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 36 D C 0.764 177.178 176.300 0.190 0.000 1.229 36 D CA -0.014 54.119 54.000 0.221 0.000 0.895 36 D CB 0.591 41.471 40.800 0.134 0.000 1.046 36 D HN -0.095 nan 8.370 nan 0.000 0.498 37 R N 1.774 122.369 120.500 0.159 0.000 2.293 37 R HA -0.097 4.243 4.340 -0.000 0.000 0.219 37 R C 1.444 177.642 176.300 -0.169 0.000 1.091 37 R CA 1.119 57.114 56.100 -0.175 0.000 1.004 37 R CB 0.178 30.416 30.300 -0.103 0.000 0.865 37 R HN 0.418 nan 8.270 nan 0.000 0.469 38 S N -0.863 114.800 115.700 -0.063 0.000 2.575 38 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 38 S C 0.414 174.965 174.600 -0.081 0.000 0.966 38 S CA -0.511 57.646 58.200 -0.072 0.000 0.911 38 S CB 0.141 63.319 63.200 -0.036 0.000 0.780 38 S HN 0.166 nan 8.310 nan 0.000 0.514 39 D N 1.557 121.919 120.400 -0.064 0.000 2.472 39 D HA -0.008 4.631 4.640 -0.000 0.000 0.237 39 D C 0.376 176.581 176.300 -0.159 0.000 1.141 39 D CA 0.261 54.226 54.000 -0.058 0.000 0.875 39 D CB 0.768 41.586 40.800 0.030 0.000 1.192 39 D HN 0.158 nan 8.370 nan 0.000 0.450 40 Q N 1.899 121.536 119.800 -0.272 0.000 2.403 40 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 40 Q C 0.171 175.779 176.000 -0.653 0.000 0.932 40 Q CA 0.557 56.085 55.803 -0.458 0.000 0.945 40 Q CB 0.023 28.451 28.738 -0.516 0.000 1.045 40 Q HN 0.554 nan 8.270 nan 0.000 0.511 41 H N -0.796 118.206 119.070 -0.113 0.000 2.512 41 H HA 0.220 4.775 4.556 -0.000 0.000 0.276 41 H C 1.197 176.387 175.328 -0.230 0.000 1.126 41 H CA -0.075 55.877 56.048 -0.159 0.000 1.060 41 H CB 0.311 30.026 29.762 -0.077 0.000 1.646 41 H HN 0.148 nan 8.280 nan 0.000 0.571 42 I N -2.093 118.376 120.570 -0.169 0.000 3.976 42 I HA 0.255 4.425 4.170 -0.000 0.000 0.337 42 I C -0.509 175.415 176.117 -0.321 0.000 1.359 42 I CA -0.448 60.778 61.300 -0.124 0.000 1.098 42 I CB 0.374 38.397 38.000 0.037 0.000 1.027 42 I HN -0.110 nan 8.210 nan 0.000 0.394 43 Q N 1.618 121.104 119.800 -0.523 0.000 2.278 43 Q HA 0.627 4.966 4.340 -0.000 0.000 0.257 43 Q C -1.305 174.275 176.000 -0.701 0.000 0.928 43 Q CA 0.105 55.659 55.803 -0.416 0.000 0.932 43 Q CB 1.432 30.022 28.738 -0.246 0.000 1.221 43 Q HN 0.249 nan 8.270 nan 0.000 0.434 44 F N 0.500 120.427 119.950 -0.038 0.000 2.577 44 F HA 0.477 5.003 4.527 -0.000 0.000 0.318 44 F C -0.040 175.739 175.800 -0.034 0.000 1.065 44 F CA -1.137 56.829 58.000 -0.057 0.000 0.929 44 F CB 1.939 40.888 39.000 -0.085 0.000 1.237 44 F HN 0.271 nan 8.300 nan 0.000 0.468 45 Q N 2.257 122.145 119.800 0.147 0.000 2.348 45 Q HA 0.612 4.951 4.340 -0.000 0.000 0.265 45 Q C -1.850 174.216 176.000 0.111 0.000 0.998 45 Q CA -0.397 55.466 55.803 0.101 0.000 0.831 45 Q CB 1.257 30.017 28.738 0.037 0.000 1.251 45 Q HN 0.596 nan 8.270 nan 0.000 0.456 46 L N 2.433 123.749 121.223 0.154 0.000 2.343 46 L HA 0.769 5.109 4.340 -0.000 0.000 0.275 46 L C -0.337 176.553 176.870 0.033 0.000 1.056 46 L CA 0.006 54.925 54.840 0.132 0.000 0.804 46 L CB 1.940 44.156 42.059 0.262 0.000 1.203 46 L HN 0.852 nan 8.230 nan 0.000 0.440 47 S N 0.737 116.341 115.700 -0.160 0.000 2.541 47 S HA 0.896 5.366 4.470 -0.000 0.000 0.271 47 S C -0.944 173.355 174.600 -0.502 0.000 1.133 47 S CA -0.784 57.219 58.200 -0.328 0.000 0.876 47 S CB 1.635 64.813 63.200 -0.036 0.000 1.105 47 S HN 0.778 nan 8.310 nan 0.000 0.470 48 A N 1.533 123.989 122.820 -0.607 0.000 2.289 48 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 48 A C 0.879 178.331 177.584 -0.220 0.000 1.208 48 A CA -0.541 51.248 52.037 -0.413 0.000 0.845 48 A CB 0.284 19.096 19.000 -0.313 0.000 1.125 48 A HN 0.862 nan 8.150 nan 0.000 0.517 49 E N 1.161 121.218 120.200 -0.240 0.000 2.102 49 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 49 E C 0.109 176.643 176.600 -0.110 0.000 0.971 49 E CA 1.094 57.365 56.400 -0.215 0.000 0.821 49 E CB 0.256 29.729 29.700 -0.377 0.000 0.777 49 E HN 0.647 nan 8.360 nan 0.000 0.460 50 S N -0.534 115.118 115.700 -0.081 0.000 2.618 50 S HA 0.350 4.820 4.470 -0.000 0.000 0.277 50 S C -0.426 174.195 174.600 0.036 0.000 1.138 50 S CA -0.807 57.386 58.200 -0.012 0.000 0.844 50 S CB 2.462 65.659 63.200 -0.005 0.000 1.127 50 S HN -0.097 nan 8.310 nan 0.000 0.474 51 V N 2.198 122.173 119.914 0.101 0.000 2.509 51 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 51 V C 1.509 177.717 176.094 0.191 0.000 1.014 51 V CA 1.671 64.070 62.300 0.165 0.000 1.127 51 V CB -0.315 31.655 31.823 0.244 0.000 0.925 51 V HN 1.421 nan 8.190 nan 0.000 0.480 52 G N 3.892 112.750 108.800 0.098 0.000 2.179 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 52 G C 0.051 174.995 174.900 0.074 0.000 0.977 52 G CA 0.261 45.380 45.100 0.031 0.000 0.641 52 G HN 0.686 nan 8.290 nan 0.000 0.533 53 E N 0.063 120.292 120.200 0.049 0.000 2.145 53 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 53 E C 0.134 176.691 176.600 -0.071 0.000 0.906 53 E CA -0.321 56.080 56.400 0.002 0.000 0.761 53 E CB 2.390 32.059 29.700 -0.052 0.000 1.116 53 E HN 0.738 nan 8.360 nan 0.000 0.408 54 V N 0.418 120.327 119.914 -0.007 0.000 3.102 54 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 54 V C -1.395 174.725 176.094 0.043 0.000 1.135 54 V CA -0.852 61.416 62.300 -0.054 0.000 1.022 54 V CB 1.456 33.310 31.823 0.053 0.000 1.056 54 V HN 0.450 nan 8.190 nan 0.000 0.436 55 Y N 1.248 121.601 120.300 0.088 0.000 2.409 55 Y HA 0.755 5.305 4.550 -0.000 0.000 0.339 55 Y C 0.056 175.995 175.900 0.066 0.000 1.033 55 Y CA -1.790 56.413 58.100 0.172 0.000 1.094 55 Y CB 1.900 40.520 38.460 0.267 0.000 1.210 55 Y HN 0.581 nan 8.280 nan 0.000 0.456 56 I N 3.794 124.493 120.570 0.214 0.000 2.437 56 I HA 0.306 4.476 4.170 -0.000 0.000 0.279 56 I C -0.471 175.639 176.117 -0.011 0.000 1.028 56 I CA -0.605 60.672 61.300 -0.039 0.000 1.142 56 I CB 1.026 38.797 38.000 -0.382 0.000 1.266 56 I HN 0.354 nan 8.210 nan 0.000 0.461 57 K N 4.443 124.827 120.400 -0.027 0.000 2.244 57 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 57 K C -0.113 176.493 176.600 0.010 0.000 0.951 57 K CA -0.420 55.746 56.287 -0.202 0.000 0.826 57 K CB 1.780 33.961 32.500 -0.532 0.000 1.108 57 K HN 0.505 nan 8.250 nan 0.000 0.433 58 S N 2.380 118.053 115.700 -0.045 0.000 2.488 58 S HA -0.012 4.458 4.470 -0.000 0.000 0.278 58 S C 1.278 175.756 174.600 -0.203 0.000 1.259 58 S CA 0.030 58.102 58.200 -0.213 0.000 1.061 58 S CB 0.686 63.793 63.200 -0.155 0.000 0.910 58 S HN 0.752 nan 8.310 nan 0.000 0.491 59 T N 2.180 116.592 114.554 -0.237 0.000 2.904 59 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 59 T C 1.463 176.088 174.700 -0.126 0.000 1.059 59 T CA 1.184 63.191 62.100 -0.155 0.000 1.137 59 T CB -0.393 68.392 68.868 -0.137 0.000 0.879 59 T HN 0.655 nan 8.240 nan 0.000 0.467 60 E N 1.920 122.037 120.200 -0.138 0.000 2.047 60 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 60 E C 2.320 178.911 176.600 -0.016 0.000 0.987 60 E CA 2.014 58.369 56.400 -0.075 0.000 0.799 60 E CB -0.473 29.188 29.700 -0.064 0.000 0.752 60 E HN 0.767 nan 8.360 nan 0.000 0.449 61 T N -4.744 109.802 114.554 -0.012 0.000 2.990 61 T HA 0.329 4.679 4.350 -0.000 0.000 0.249 61 T C 1.569 176.250 174.700 -0.032 0.000 1.039 61 T CA 0.615 62.712 62.100 -0.005 0.000 1.036 61 T CB 0.471 69.341 68.868 0.004 0.000 0.994 61 T HN 0.327 nan 8.240 nan 0.000 0.489 62 G N 1.243 109.996 108.800 -0.078 0.000 2.176 62 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.253 62 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.253 62 G C -0.068 174.747 174.900 -0.142 0.000 0.979 62 G CA 0.149 45.182 45.100 -0.112 0.000 0.641 62 G HN 0.699 nan 8.290 nan 0.000 0.530 63 Q N -0.455 119.300 119.800 -0.074 0.000 2.352 63 Q HA 0.484 4.824 4.340 -0.000 0.000 0.260 63 Q C -0.507 175.446 176.000 -0.079 0.000 0.976 63 Q CA -0.093 55.712 55.803 0.003 0.000 0.881 63 Q CB 0.506 29.268 28.738 0.041 0.000 1.235 63 Q HN 0.423 nan 8.270 nan 0.000 0.419 64 Y N 1.110 121.389 120.300 -0.035 0.000 2.323 64 Y HA 0.232 4.782 4.550 -0.000 0.000 0.331 64 Y C -0.009 175.850 175.900 -0.067 0.000 1.092 64 Y CA -0.852 57.215 58.100 -0.055 0.000 1.150 64 Y CB 0.710 39.082 38.460 -0.146 0.000 1.200 64 Y HN 0.511 nan 8.280 nan 0.000 0.472 65 L N 3.366 124.639 121.223 0.084 0.000 2.453 65 L HA 0.516 4.855 4.340 -0.000 0.000 0.272 65 L C -0.133 176.802 176.870 0.109 0.000 1.182 65 L CA 0.456 55.288 54.840 -0.013 0.000 0.858 65 L CB -0.213 41.711 42.059 -0.225 0.000 1.120 65 L HN 0.768 nan 8.230 nan 0.000 0.474 66 A N 6.069 128.825 122.820 -0.107 0.000 2.609 66 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 66 A C -1.264 176.271 177.584 -0.083 0.000 1.096 66 A CA -0.693 51.240 52.037 -0.174 0.000 0.684 66 A CB 1.416 19.974 19.000 -0.736 0.000 1.282 66 A HN 0.728 nan 8.150 nan 0.000 0.412 67 M N 2.275 121.945 119.600 0.115 0.000 2.197 67 M HA 0.402 4.882 4.480 -0.000 0.000 0.301 67 M C -1.017 175.537 176.300 0.423 0.000 0.987 67 M CA -0.602 54.878 55.300 0.300 0.000 0.921 67 M CB 1.286 34.083 32.600 0.329 0.000 1.569 67 M HN 0.987 nan 8.290 nan 0.000 0.431 68 D N 2.077 122.770 120.400 0.487 0.000 2.414 68 D HA 0.049 4.689 4.640 -0.000 0.000 0.259 68 D C 0.749 177.237 176.300 0.312 0.000 1.269 68 D CA -0.125 54.097 54.000 0.370 0.000 1.028 68 D CB 0.344 41.234 40.800 0.151 0.000 1.093 68 D HN 0.574 nan 8.370 nan 0.000 0.545 69 T N -1.664 113.038 114.554 0.247 0.000 2.849 69 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 69 T C 0.625 175.442 174.700 0.196 0.000 1.066 69 T CA 1.251 63.496 62.100 0.241 0.000 1.130 69 T CB -0.422 68.547 68.868 0.168 0.000 0.864 69 T HN 0.333 nan 8.240 nan 0.000 0.481 70 D N -0.404 120.064 120.400 0.112 0.000 2.342 70 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 70 D C 1.389 177.592 176.300 -0.162 0.000 1.101 70 D CA 0.645 54.663 54.000 0.031 0.000 0.837 70 D CB 0.178 40.980 40.800 0.003 0.000 0.938 70 D HN 0.526 nan 8.370 nan 0.000 0.508 71 G N 0.995 109.690 108.800 -0.175 0.000 2.143 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 71 G C 0.268 175.053 174.900 -0.192 0.000 0.981 71 G CA -0.194 44.611 45.100 -0.492 0.000 0.665 71 G HN 0.328 nan 8.290 nan 0.000 0.528 72 L N 0.996 122.203 121.223 -0.026 0.000 2.305 72 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 72 L C 0.866 177.848 176.870 0.187 0.000 1.085 72 L CA -0.976 53.889 54.840 0.043 0.000 0.813 72 L CB 1.549 43.629 42.059 0.035 0.000 1.157 72 L HN -0.054 nan 8.230 nan 0.000 0.436 73 V N 4.285 124.290 119.914 0.151 0.000 2.530 73 V HA 0.254 4.373 4.120 -0.000 0.000 0.282 73 V C -0.375 175.860 176.094 0.236 0.000 1.048 73 V CA -0.193 62.214 62.300 0.178 0.000 0.997 73 V CB 0.614 32.492 31.823 0.092 0.000 0.987 73 V HN 0.659 nan 8.190 nan 0.000 0.477 74 Y N 1.871 122.223 120.300 0.086 0.000 2.689 74 Y HA 0.847 5.397 4.550 -0.000 0.000 0.333 74 Y C 0.023 175.976 175.900 0.088 0.000 1.190 74 Y CA -1.389 56.752 58.100 0.068 0.000 1.063 74 Y CB 1.482 39.977 38.460 0.059 0.000 1.294 74 Y HN 0.648 nan 8.280 nan 0.000 0.466 75 G N 0.921 109.828 108.800 0.178 0.000 2.335 75 G HA2 0.447 4.407 3.960 -0.000 0.000 0.314 75 G HA3 0.447 4.407 3.960 -0.000 0.000 0.314 75 G C -1.198 173.823 174.900 0.202 0.000 1.129 75 G CA -0.614 44.536 45.100 0.084 0.000 0.912 75 G HN 0.671 nan 8.290 nan 0.000 0.443 76 S N 1.284 117.041 115.700 0.095 0.000 2.489 76 S HA 0.228 4.698 4.470 -0.000 0.000 0.291 76 S C 1.176 175.889 174.600 0.189 0.000 1.151 76 S CA -0.679 57.645 58.200 0.207 0.000 1.082 76 S CB 1.352 64.624 63.200 0.119 0.000 1.019 76 S HN 0.557 nan 8.310 nan 0.000 0.492 77 Q N 1.846 121.738 119.800 0.154 0.000 2.167 77 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 77 Q C 0.992 177.062 176.000 0.118 0.000 0.970 77 Q CA 1.045 56.924 55.803 0.127 0.000 0.855 77 Q CB -0.362 28.425 28.738 0.081 0.000 0.911 77 Q HN 0.873 nan 8.270 nan 0.000 0.438 78 T N -1.188 113.380 114.554 0.022 0.000 2.908 78 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 78 T C -2.842 171.616 174.700 -0.403 0.000 1.034 78 T CA -2.348 59.669 62.100 -0.138 0.000 1.010 78 T CB 2.554 71.368 68.868 -0.090 0.000 1.068 78 T HN -0.195 nan 8.240 nan 0.000 0.481 79 P HA 0.350 nan 4.420 nan 0.000 0.281 79 P C -1.066 175.982 177.300 -0.421 0.000 1.252 79 P CA -0.237 62.234 63.100 -1.047 0.000 0.778 79 P CB 0.509 31.293 31.700 -1.526 0.000 0.895 80 N N -0.253 118.302 118.700 -0.241 0.000 3.204 80 N HA 0.361 5.101 4.740 -0.000 0.000 0.285 80 N C 1.066 176.579 175.510 0.005 0.000 1.536 80 N CA -0.595 52.413 53.050 -0.070 0.000 0.832 80 N CB -0.492 37.976 38.487 -0.032 0.000 1.645 80 N HN 0.147 nan 8.380 nan 0.000 0.586 81 E N -0.436 119.762 120.200 -0.003 0.000 2.267 81 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 81 E C 1.025 177.589 176.600 -0.060 0.000 0.998 81 E CA 1.691 58.074 56.400 -0.028 0.000 0.830 81 E CB -1.010 28.657 29.700 -0.056 0.000 0.751 81 E HN 0.732 nan 8.360 nan 0.000 0.491 82 E N -1.113 119.075 120.200 -0.019 0.000 2.482 82 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 82 E C 1.619 178.158 176.600 -0.101 0.000 1.047 82 E CA 0.526 56.915 56.400 -0.020 0.000 0.869 82 E CB -0.138 29.649 29.700 0.145 0.000 0.836 82 E HN 0.654 nan 8.360 nan 0.000 0.520 83 C N 0.550 119.832 119.300 -0.030 0.000 2.780 83 C HA 0.211 4.671 4.460 -0.000 0.000 0.267 83 C C 1.023 176.134 174.990 0.202 0.000 1.266 83 C CA -0.487 58.596 59.018 0.109 0.000 1.709 83 C CB -0.502 27.293 27.740 0.092 0.000 1.975 83 C HN 0.248 nan 8.230 nan 0.000 0.582 84 L N 1.305 122.512 121.223 -0.027 0.000 2.331 84 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 84 L C -0.722 175.937 176.870 -0.352 0.000 1.106 84 L CA 0.317 55.107 54.840 -0.083 0.000 0.824 84 L CB 0.413 42.395 42.059 -0.129 0.000 1.142 84 L HN 0.143 nan 8.230 nan 0.000 0.443 85 F N 2.838 122.817 119.950 0.048 0.000 2.551 85 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 85 F C -0.115 175.736 175.800 0.086 0.000 1.089 85 F CA -0.692 57.362 58.000 0.090 0.000 0.915 85 F CB 1.689 40.792 39.000 0.172 0.000 1.186 85 F HN 0.160 nan 8.300 nan 0.000 0.456 86 L N 2.514 123.876 121.223 0.231 0.000 2.283 86 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 86 L C 0.147 177.099 176.870 0.136 0.000 1.073 86 L CA -0.234 54.692 54.840 0.143 0.000 0.822 86 L CB 0.681 42.791 42.059 0.085 0.000 1.186 86 L HN 0.638 nan 8.230 nan 0.000 0.436 87 E N 5.209 125.469 120.200 0.100 0.000 2.152 87 E HA 0.256 4.606 4.350 -0.000 0.000 0.285 87 E C -0.732 175.798 176.600 -0.116 0.000 1.043 87 E CA -0.582 55.777 56.400 -0.068 0.000 0.839 87 E CB 0.589 30.361 29.700 0.120 0.000 1.069 87 E HN 0.440 nan 8.360 nan 0.000 0.399 88 R N 3.128 123.529 120.500 -0.165 0.000 2.837 88 R HA 0.385 4.725 4.340 -0.000 0.000 0.271 88 R C -0.769 175.501 176.300 -0.051 0.000 0.993 88 R CA -1.144 54.912 56.100 -0.075 0.000 0.931 88 R CB 1.088 31.412 30.300 0.040 0.000 1.206 88 R HN 0.493 nan 8.270 nan 0.000 0.474 89 L N 1.179 122.388 121.223 -0.024 0.000 2.417 89 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 89 L C -0.342 176.567 176.870 0.065 0.000 1.158 89 L CA 0.352 55.196 54.840 0.008 0.000 0.819 89 L CB 0.646 42.691 42.059 -0.023 0.000 1.112 89 L HN 0.575 nan 8.230 nan 0.000 0.458 90 E N 2.124 122.384 120.200 0.099 0.000 2.308 90 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 90 E C -0.778 175.902 176.600 0.132 0.000 0.890 90 E CA -0.270 56.209 56.400 0.132 0.000 0.754 90 E CB 1.123 30.926 29.700 0.171 0.000 1.207 90 E HN 0.595 nan 8.360 nan 0.000 0.426 91 E N 2.782 123.025 120.200 0.072 0.000 2.660 91 E HA -0.368 3.982 4.350 -0.000 0.000 0.260 91 E C -0.284 176.231 176.600 -0.142 0.000 1.122 91 E CA 0.825 57.252 56.400 0.046 0.000 0.755 91 E CB -1.440 28.368 29.700 0.180 0.000 1.345 91 E HN 0.824 nan 8.360 nan 0.000 0.421 92 N N -2.820 115.753 118.700 -0.211 0.000 2.929 92 N HA -0.287 4.453 4.740 -0.000 0.000 0.234 92 N C 0.495 175.632 175.510 -0.622 0.000 0.908 92 N CA 2.139 54.914 53.050 -0.459 0.000 0.993 92 N CB -0.936 37.142 38.487 -0.682 0.000 1.075 92 N HN 0.631 nan 8.380 nan 0.000 0.603 93 H N -3.844 115.206 119.070 -0.032 0.000 3.583 93 H HA 0.301 4.857 4.556 -0.000 0.000 0.251 93 H C -0.313 174.881 175.328 -0.223 0.000 1.060 93 H CA -0.258 55.684 56.048 -0.176 0.000 1.159 93 H CB 0.463 30.027 29.762 -0.331 0.000 1.496 93 H HN 0.107 nan 8.280 nan 0.000 0.540 94 Y N 0.966 121.338 120.300 0.120 0.000 2.545 94 Y HA 0.332 4.882 4.550 0.000 0.000 0.324 94 Y C 0.170 176.115 175.900 0.075 0.000 1.220 94 Y CA -1.107 57.059 58.100 0.111 0.000 1.290 94 Y CB 0.727 39.243 38.460 0.093 0.000 1.355 94 Y HN 0.001 nan 8.280 nan 0.000 0.516 95 N N -0.203 118.684 118.700 0.311 0.000 2.399 95 N HA 0.459 5.199 4.740 -0.000 0.000 0.295 95 N C -1.020 174.534 175.510 0.074 0.000 1.048 95 N CA -0.652 52.459 53.050 0.101 0.000 0.886 95 N CB 1.618 40.161 38.487 0.094 0.000 1.185 95 N HN 0.624 nan 8.380 nan 0.000 0.487 96 T N -1.499 112.963 114.554 -0.154 0.000 2.907 96 T HA 0.613 4.963 4.350 -0.000 0.000 0.292 96 T C -1.219 173.242 174.700 -0.399 0.000 1.043 96 T CA -0.612 61.480 62.100 -0.014 0.000 1.003 96 T CB 0.832 69.829 68.868 0.215 0.000 1.084 96 T HN 0.277 nan 8.240 nan 0.000 0.483 97 Y N 1.021 121.478 120.300 0.261 0.000 2.363 97 Y HA 0.549 5.098 4.550 -0.001 0.000 0.325 97 Y C -0.090 175.994 175.900 0.307 0.000 0.984 97 Y CA -1.182 57.025 58.100 0.178 0.000 1.248 97 Y CB 1.057 39.415 38.460 -0.170 0.000 1.116 97 Y HN 0.583 nan 8.280 nan 0.000 0.470 98 I N 2.331 123.071 120.570 0.282 0.000 2.353 98 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 98 I C 0.474 176.679 176.117 0.147 0.000 0.992 98 I CA -0.695 60.609 61.300 0.007 0.000 1.268 98 I CB 1.474 39.320 38.000 -0.257 0.000 1.387 98 I HN 0.538 nan 8.210 nan 0.000 0.478 99 S N 6.194 121.946 115.700 0.086 0.000 2.555 99 S HA -0.026 4.444 4.470 -0.000 0.000 0.293 99 S C 1.239 175.720 174.600 -0.198 0.000 1.248 99 S CA -0.108 57.990 58.200 -0.169 0.000 1.096 99 S CB 0.374 63.624 63.200 0.084 0.000 0.881 99 S HN 0.765 nan 8.310 nan 0.000 0.498 100 K N 4.427 124.652 120.400 -0.292 0.000 2.032 100 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 100 K C 2.080 178.536 176.600 -0.240 0.000 1.048 100 K CA 1.829 57.995 56.287 -0.203 0.000 0.927 100 K CB -0.264 32.129 32.500 -0.178 0.000 0.712 100 K HN 0.716 nan 8.250 nan 0.000 0.441 101 K N -0.138 120.069 120.400 -0.322 0.000 2.103 101 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 101 K C 0.955 177.158 176.600 -0.663 0.000 1.048 101 K CA 1.620 57.618 56.287 -0.481 0.000 0.930 101 K CB 0.018 32.179 32.500 -0.564 0.000 0.716 101 K HN 0.365 nan 8.250 nan 0.000 0.444 102 H N -0.992 117.930 119.070 -0.247 0.000 2.469 102 H HA 0.298 4.854 4.556 0.000 0.000 0.286 102 H C 1.096 176.196 175.328 -0.380 0.000 1.106 102 H CA 0.407 56.197 56.048 -0.431 0.000 1.055 102 H CB 0.698 30.047 29.762 -0.689 0.000 1.618 102 H HN 0.300 nan 8.280 nan 0.000 0.559 103 A N 1.698 124.400 122.820 -0.197 0.000 1.948 103 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 103 A C 2.315 179.812 177.584 -0.144 0.000 1.177 103 A CA 1.691 53.631 52.037 -0.162 0.000 0.636 103 A CB -0.057 18.871 19.000 -0.119 0.000 0.815 103 A HN 0.432 nan 8.150 nan 0.000 0.449 104 E N 0.655 120.764 120.200 -0.153 0.000 2.268 104 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 104 E C 1.130 177.662 176.600 -0.113 0.000 0.995 104 E CA 1.387 57.722 56.400 -0.109 0.000 0.836 104 E CB -0.359 29.276 29.700 -0.109 0.000 0.763 104 E HN 0.674 nan 8.360 nan 0.000 0.491 105 K N 0.352 120.619 120.400 -0.222 0.000 2.358 105 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 105 K C -0.338 176.252 176.600 -0.017 0.000 1.025 105 K CA -0.045 56.114 56.287 -0.213 0.000 1.104 105 K CB 0.152 32.271 32.500 -0.634 0.000 0.855 105 K HN -0.060 nan 8.250 nan 0.000 0.531 106 N N 0.728 119.394 118.700 -0.056 0.000 2.727 106 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 106 N C -1.637 173.936 175.510 0.105 0.000 1.040 106 N CA 0.772 53.782 53.050 -0.068 0.000 0.712 106 N CB -1.215 37.357 38.487 0.142 0.000 0.912 106 N HN 0.230 nan 8.380 nan 0.000 0.545 107 W N 0.780 121.951 121.300 -0.215 0.000 2.335 107 W HA 0.533 5.194 4.660 0.001 0.000 0.307 107 W C 0.421 176.835 176.519 -0.174 0.000 1.117 107 W CA -0.509 56.793 57.345 -0.072 0.000 1.228 107 W CB -0.094 29.364 29.460 -0.003 0.000 1.240 107 W HN 0.014 nan 8.180 nan 0.000 0.468 108 F N 2.757 122.841 119.950 0.223 0.000 2.575 108 F HA 0.478 5.006 4.527 0.000 0.000 0.330 108 F C 0.100 176.014 175.800 0.191 0.000 1.056 108 F CA -1.510 56.604 58.000 0.190 0.000 0.964 108 F CB 0.755 39.799 39.000 0.072 0.000 1.258 108 F HN -0.051 nan 8.300 nan 0.000 0.484 109 L N 1.448 122.933 121.223 0.437 0.000 2.349 109 L HA 0.776 5.116 4.340 -0.000 0.000 0.275 109 L C -0.170 176.915 176.870 0.358 0.000 1.115 109 L CA 0.333 55.321 54.840 0.247 0.000 0.820 109 L CB 0.403 42.429 42.059 -0.055 0.000 1.135 109 L HN 0.645 nan 8.230 nan 0.000 0.445 110 G N 5.159 114.115 108.800 0.260 0.000 2.732 110 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 110 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 110 G C -2.045 172.909 174.900 0.091 0.000 1.448 110 G CA -0.788 44.429 45.100 0.195 0.000 0.911 110 G HN 0.673 nan 8.290 nan 0.000 0.528 111 L N 1.373 122.589 121.223 -0.011 0.000 2.362 111 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 111 L C 0.411 177.192 176.870 -0.148 0.000 0.998 111 L CA -0.974 53.818 54.840 -0.081 0.000 0.820 111 L CB 2.255 44.262 42.059 -0.086 0.000 1.270 111 L HN 0.435 nan 8.230 nan 0.000 0.415 112 K N 1.619 121.933 120.400 -0.143 0.000 2.132 112 K HA 0.184 4.504 4.320 -0.000 0.000 0.240 112 K C 0.677 177.205 176.600 -0.120 0.000 1.036 112 K CA -0.477 55.733 56.287 -0.128 0.000 0.888 112 K CB 0.914 33.350 32.500 -0.106 0.000 1.071 112 K HN 0.423 nan 8.250 nan 0.000 0.502 113 K N 0.965 121.324 120.400 -0.069 0.000 2.209 113 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 113 K C 1.276 177.918 176.600 0.069 0.000 1.048 113 K CA 1.614 57.902 56.287 0.001 0.000 0.940 113 K CB -0.189 32.300 32.500 -0.017 0.000 0.729 113 K HN 0.510 nan 8.250 nan 0.000 0.451 114 N N -0.390 118.291 118.700 -0.031 0.000 2.398 114 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 114 N C 0.945 176.342 175.510 -0.188 0.000 1.122 114 N CA 0.899 53.928 53.050 -0.035 0.000 0.866 114 N CB 0.538 39.004 38.487 -0.036 0.000 0.970 114 N HN 0.198 nan 8.380 nan 0.000 0.462 115 G N -0.693 107.782 108.800 -0.542 0.000 2.175 115 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 115 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 115 G C -0.005 174.664 174.900 -0.385 0.000 0.982 115 G CA 0.347 44.882 45.100 -0.943 0.000 0.641 115 G HN 0.892 nan 8.290 nan 0.000 0.527 116 S N -0.572 114.989 115.700 -0.231 0.000 2.554 116 S HA 0.628 5.098 4.470 -0.000 0.000 0.278 116 S C 0.678 175.216 174.600 -0.104 0.000 1.242 116 S CA -0.186 57.938 58.200 -0.127 0.000 1.051 116 S CB 1.760 64.908 63.200 -0.087 0.000 0.986 116 S HN 0.777 nan 8.310 nan 0.000 0.502 117 C N 3.265 122.528 119.300 -0.061 0.000 2.676 117 C HA 0.338 4.797 4.460 -0.000 0.000 0.416 117 C C 1.100 176.063 174.990 -0.045 0.000 1.299 117 C CA -0.354 58.643 59.018 -0.034 0.000 2.048 117 C CB -0.430 27.305 27.740 -0.007 0.000 2.713 117 C HN 0.865 nan 8.230 nan 0.000 0.624 118 K N 1.302 121.677 120.400 -0.041 0.000 2.118 118 K HA 0.370 4.690 4.320 -0.000 0.000 0.264 118 K C 0.170 176.721 176.600 -0.082 0.000 1.000 118 K CA -0.385 55.861 56.287 -0.067 0.000 0.929 118 K CB 0.729 33.184 32.500 -0.076 0.000 1.021 118 K HN 0.585 nan 8.250 nan 0.000 0.463 119 R N 0.557 120.980 120.500 -0.129 0.000 2.441 119 R HA 0.064 4.404 4.340 -0.000 0.000 0.284 119 R C 1.279 177.373 176.300 -0.343 0.000 1.070 119 R CA 0.237 56.210 56.100 -0.212 0.000 1.047 119 R CB 0.781 30.953 30.300 -0.212 0.000 1.016 119 R HN 0.892 nan 8.270 nan 0.000 0.477 120 G N 4.751 113.213 108.800 -0.563 0.000 2.732 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.222 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.222 120 G C -1.059 173.221 174.900 -1.034 0.000 1.203 120 G CA 0.673 45.202 45.100 -0.952 0.000 0.780 120 G HN 0.597 nan 8.290 nan 0.000 0.621 121 P HA 0.014 nan 4.420 nan 0.000 0.230 121 P C 1.629 178.870 177.300 -0.099 0.000 1.158 121 P CA 0.640 63.517 63.100 -0.372 0.000 0.769 121 P CB 0.116 31.714 31.700 -0.170 0.000 0.807 122 R N -0.622 119.785 120.500 -0.155 0.000 2.297 122 R HA 0.101 4.441 4.340 -0.000 0.000 0.197 122 R C 1.089 177.343 176.300 -0.077 0.000 0.943 122 R CA 0.606 56.669 56.100 -0.062 0.000 1.038 122 R CB -0.983 29.262 30.300 -0.092 0.000 0.957 122 R HN 0.309 nan 8.270 nan 0.000 0.484 123 T N -0.143 114.376 114.554 -0.058 0.000 2.934 123 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 123 T C 0.011 174.737 174.700 0.043 0.000 1.005 123 T CA -0.582 61.462 62.100 -0.094 0.000 1.041 123 T CB 1.629 70.556 68.868 0.099 0.000 1.042 123 T HN 0.423 nan 8.240 nan 0.000 0.505 124 H N -1.088 117.988 119.070 0.010 0.000 3.005 124 H HA 0.198 4.754 4.556 -0.001 0.000 0.311 124 H C -1.727 173.457 175.328 -0.241 0.000 1.366 124 H CA -0.984 55.086 56.048 0.037 0.000 1.210 124 H CB -0.158 29.672 29.762 0.114 0.000 1.894 124 H HN 0.549 nan 8.280 nan 0.000 0.520 125 Y N 0.640 120.996 120.300 0.093 0.000 2.702 125 Y HA 0.252 4.801 4.550 -0.000 0.000 0.336 125 Y C 1.846 177.770 175.900 0.039 0.000 1.235 125 Y CA 2.805 60.873 58.100 -0.054 0.000 1.492 125 Y CB 0.335 38.865 38.460 0.118 0.000 1.308 125 Y HN 1.067 nan 8.280 nan 0.000 0.589 126 G N 1.410 110.300 108.800 0.151 0.000 2.213 126 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 126 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 126 G C 0.141 175.049 174.900 0.013 0.000 0.991 126 G CA -0.146 45.013 45.100 0.098 0.000 0.629 126 G HN 0.550 nan 8.290 nan 0.000 0.517 127 Q N -0.165 119.580 119.800 -0.092 0.000 2.306 127 Q HA 0.531 4.871 4.340 -0.000 0.000 0.241 127 Q C 0.922 176.790 176.000 -0.220 0.000 0.948 127 Q CA -0.604 55.089 55.803 -0.184 0.000 0.886 127 Q CB 0.853 29.374 28.738 -0.361 0.000 1.227 127 Q HN -0.005 nan 8.270 nan 0.000 0.457 128 K N 0.767 121.040 120.400 -0.212 0.000 2.305 128 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 128 K C 1.572 177.968 176.600 -0.338 0.000 1.047 128 K CA 0.723 56.850 56.287 -0.267 0.000 0.976 128 K CB -0.307 32.064 32.500 -0.215 0.000 0.765 128 K HN 0.657 nan 8.250 nan 0.000 0.474 129 A N 1.488 124.129 122.820 -0.299 0.000 2.019 129 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 129 A C 1.926 179.297 177.584 -0.355 0.000 1.164 129 A CA 1.284 53.135 52.037 -0.310 0.000 0.644 129 A CB -0.746 18.119 19.000 -0.226 0.000 0.805 129 A HN 0.439 nan 8.150 nan 0.000 0.449 130 I N -3.042 117.331 120.570 -0.329 0.000 3.684 130 I HA 0.264 4.434 4.170 -0.000 0.000 0.304 130 I C -0.245 175.761 176.117 -0.186 0.000 1.278 130 I CA -0.119 61.061 61.300 -0.200 0.000 1.272 130 I CB -0.146 37.623 38.000 -0.385 0.000 1.029 130 I HN 0.004 nan 8.210 nan 0.000 0.458 131 L N 2.053 123.003 121.223 -0.456 0.000 2.265 131 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 131 L C -0.957 175.581 176.870 -0.554 0.000 1.058 131 L CA -0.181 54.386 54.840 -0.455 0.000 0.809 131 L CB 0.484 42.025 42.059 -0.863 0.000 1.179 131 L HN 0.004 nan 8.230 nan 0.000 0.429 132 F N 3.499 123.518 119.950 0.115 0.000 2.546 132 F HA 0.551 5.078 4.527 0.001 0.000 0.320 132 F C -0.320 175.722 175.800 0.402 0.000 1.076 132 F CA -0.765 57.380 58.000 0.242 0.000 0.928 132 F CB 2.010 41.173 39.000 0.272 0.000 1.189 132 F HN 0.182 nan 8.300 nan 0.000 0.465 133 L N 5.492 127.067 121.223 0.587 0.000 2.342 133 L HA 0.569 4.909 4.340 -0.000 0.000 0.276 133 L C -2.530 174.575 176.870 0.391 0.000 0.997 133 L CA -2.299 52.808 54.840 0.446 0.000 0.838 133 L CB 1.400 43.704 42.059 0.407 0.000 1.224 133 L HN 0.195 nan 8.230 nan 0.000 0.416 134 P HA 0.242 nan 4.420 nan 0.000 0.281 134 P C -1.033 176.379 177.300 0.188 0.000 1.286 134 P CA 0.063 63.313 63.100 0.249 0.000 0.772 134 P CB 0.544 32.363 31.700 0.198 0.000 0.862 135 L N 5.803 127.148 121.223 0.204 0.000 2.322 135 L HA 0.578 4.917 4.340 -0.000 0.000 0.269 135 L C -2.160 174.769 176.870 0.099 0.000 1.012 135 L CA -2.957 51.965 54.840 0.137 0.000 0.815 135 L CB 1.633 43.787 42.059 0.159 0.000 1.295 135 L HN 0.114 nan 8.230 nan 0.000 0.438 136 P HA 0.114 nan 4.420 nan 0.000 0.271 136 P C -0.280 177.026 177.300 0.010 0.000 1.218 136 P CA -0.200 62.918 63.100 0.029 0.000 0.780 136 P CB 0.887 32.594 31.700 0.011 0.000 0.901 137 V N 0.000 119.912 119.914 -0.003 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556