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 1n29_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 L N 1.323 122.528 121.223 -0.031 0.000 2.137 2 L HA -0.167 4.173 4.340 0.000 0.000 0.213 2 L C 2.679 179.470 176.870 -0.131 0.000 1.085 2 L CA 2.472 57.300 54.840 -0.019 0.000 0.760 2 L CB -0.754 41.201 42.059 -0.174 0.000 0.893 2 L HN 1.001 nan 8.230 nan 0.000 0.434 3 V N -0.406 119.447 119.914 -0.101 0.000 2.255 3 V HA -0.367 3.753 4.120 0.000 0.000 0.247 3 V C 2.192 178.319 176.094 0.056 0.000 1.051 3 V CA 2.477 64.754 62.300 -0.039 0.000 1.018 3 V CB -0.351 31.455 31.823 -0.027 0.000 0.641 3 V HN 0.619 nan 8.190 nan 0.000 0.445 4 N N -0.596 118.111 118.700 0.012 0.000 2.036 4 N HA -0.216 4.524 4.740 0.000 0.000 0.195 4 N C 1.777 177.444 175.510 0.262 0.000 1.037 4 N CA 1.862 54.943 53.050 0.051 0.000 0.855 4 N CB -0.440 37.745 38.487 -0.502 0.000 1.033 4 N HN 0.544 nan 8.380 nan 0.000 0.423 5 F N 2.003 122.010 119.950 0.095 0.000 2.067 5 F HA -0.351 4.176 4.527 0.000 0.000 0.295 5 F C 2.169 178.080 175.800 0.185 0.000 1.142 5 F CA 1.910 60.000 58.000 0.150 0.000 1.230 5 F CB -1.264 37.796 39.000 0.100 0.000 0.941 5 F HN 0.277 nan 8.300 nan 0.000 0.518 6 H N -0.715 118.385 119.070 0.049 0.000 2.387 6 H HA -0.128 4.429 4.556 0.000 0.000 0.299 6 H C 2.434 177.742 175.328 -0.033 0.000 1.099 6 H CA 0.968 56.929 56.048 -0.144 0.000 1.315 6 H CB -0.056 29.670 29.762 -0.060 0.000 1.380 6 H HN 0.294 nan 8.280 nan 0.000 0.513 7 R N 0.214 120.840 120.500 0.210 0.000 2.081 7 R HA -0.137 4.203 4.340 0.000 0.000 0.235 7 R C 2.381 178.792 176.300 0.185 0.000 1.131 7 R CA 1.407 57.629 56.100 0.203 0.000 0.960 7 R CB -0.122 30.349 30.300 0.285 0.000 0.856 7 R HN 0.355 nan 8.270 nan 0.000 0.436 8 M N 0.441 120.131 119.600 0.150 0.000 2.117 8 M HA -0.139 4.341 4.480 0.000 0.000 0.262 8 M C 2.276 178.580 176.300 0.007 0.000 1.065 8 M CA 1.594 56.920 55.300 0.044 0.000 1.114 8 M CB -0.273 32.288 32.600 -0.066 0.000 1.361 8 M HN 0.162 nan 8.290 nan 0.000 0.408 9 I N -1.403 119.140 120.570 -0.044 0.000 2.315 9 I HA -0.211 3.959 4.170 0.000 0.000 0.248 9 I C 2.294 178.374 176.117 -0.061 0.000 1.117 9 I CA 0.995 62.236 61.300 -0.099 0.000 1.404 9 I CB -1.116 36.749 38.000 -0.225 0.000 1.071 9 I HN 0.199 nan 8.210 nan 0.000 0.419 10 K N 1.952 122.337 120.400 -0.025 0.000 2.280 10 K HA -0.032 4.289 4.320 0.000 0.000 0.202 10 K C 1.981 178.593 176.600 0.020 0.000 1.047 10 K CA 1.182 57.469 56.287 0.000 0.000 0.942 10 K CB -0.470 32.041 32.500 0.017 0.000 0.739 10 K HN 0.409 nan 8.250 nan 0.000 0.457 11 L N 0.125 121.371 121.223 0.039 0.000 2.131 11 L HA -0.103 4.237 4.340 0.000 0.000 0.206 11 L C 2.118 179.007 176.870 0.032 0.000 1.087 11 L CA 1.680 56.553 54.840 0.055 0.000 0.767 11 L CB -0.375 41.748 42.059 0.106 0.000 0.917 11 L HN 0.239 nan 8.230 nan 0.000 0.441 12 T N -5.815 108.746 114.554 0.011 0.000 3.065 12 T HA -0.033 4.317 4.350 0.000 0.000 0.252 12 T C 1.473 176.175 174.700 0.002 0.000 1.099 12 T CA 0.858 62.959 62.100 0.002 0.000 1.063 12 T CB -0.064 68.794 68.868 -0.018 0.000 0.948 12 T HN 0.380 nan 8.240 nan 0.000 0.506 13 T N -3.327 111.226 114.554 -0.001 0.000 2.955 13 T HA 0.483 4.833 4.350 0.000 0.000 0.251 13 T C 2.046 176.744 174.700 -0.002 0.000 1.002 13 T CA 0.866 62.971 62.100 0.008 0.000 0.970 13 T CB -0.214 68.668 68.868 0.023 0.000 1.091 13 T HN 0.810 nan 8.240 nan 0.000 0.495 14 G N 1.793 110.591 108.800 -0.003 0.000 2.220 14 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 14 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 14 G C 0.070 174.956 174.900 -0.023 0.000 0.977 14 G CA 0.537 45.632 45.100 -0.010 0.000 0.634 14 G HN 0.699 nan 8.290 nan 0.000 0.539 15 K N 0.699 121.084 120.400 -0.026 0.000 2.118 15 K HA 0.369 4.689 4.320 0.000 0.000 0.267 15 K C -0.240 176.345 176.600 -0.025 0.000 0.991 15 K CA -0.517 55.742 56.287 -0.048 0.000 0.916 15 K CB 0.692 33.165 32.500 -0.045 0.000 1.041 15 K HN 0.107 nan 8.250 nan 0.000 0.455 16 E N 1.910 122.084 120.200 -0.043 0.000 2.014 16 E HA 0.184 4.534 4.350 0.000 0.000 0.275 16 E C -0.330 176.241 176.600 -0.048 0.000 0.997 16 E CA -0.217 56.163 56.400 -0.033 0.000 0.804 16 E CB 1.433 31.121 29.700 -0.020 0.000 1.090 16 E HN 0.623 nan 8.360 nan 0.000 0.401 17 A N 2.513 125.276 122.820 -0.095 0.000 2.336 17 A HA 0.678 4.998 4.320 0.000 0.000 0.278 17 A C 1.217 178.615 177.584 -0.309 0.000 1.371 17 A CA 0.640 52.587 52.037 -0.150 0.000 0.842 17 A CB 0.102 18.931 19.000 -0.285 0.000 1.363 17 A HN 0.766 nan 8.150 nan 0.000 0.517 18 A N -2.006 120.456 122.820 -0.597 0.000 1.260 18 A HA -0.270 4.050 4.320 0.000 0.000 0.276 18 A C 1.664 179.224 177.584 -0.041 0.000 1.132 18 A CA 2.114 53.904 52.037 -0.411 0.000 1.094 18 A CB -2.207 16.643 19.000 -0.249 0.000 1.471 18 A HN 1.093 nan 8.150 nan 0.000 0.723 19 L N -0.913 120.362 121.223 0.087 0.000 2.156 19 L HA -0.054 4.286 4.340 0.000 0.000 0.208 19 L C 2.735 179.687 176.870 0.136 0.000 1.095 19 L CA 1.782 56.799 54.840 0.296 0.000 0.770 19 L CB -0.284 41.917 42.059 0.236 0.000 0.914 19 L HN 0.667 nan 8.230 nan 0.000 0.439 20 S N -1.675 114.002 115.700 -0.038 0.000 2.421 20 S HA -0.014 4.456 4.470 0.000 0.000 0.224 20 S C 1.228 175.589 174.600 -0.399 0.000 1.035 20 S CA 0.641 58.719 58.200 -0.203 0.000 0.953 20 S CB 0.155 63.207 63.200 -0.246 0.000 0.810 20 S HN 0.383 nan 8.310 nan 0.000 0.497 21 Y N -0.329 119.845 120.300 -0.209 0.000 2.563 21 Y HA 0.367 4.917 4.550 0.000 0.000 0.250 21 Y C 1.950 177.703 175.900 -0.245 0.000 1.126 21 Y CA -0.206 57.695 58.100 -0.332 0.000 1.231 21 Y CB 0.122 38.139 38.460 -0.737 0.000 1.288 21 Y HN 0.270 nan 8.280 nan 0.000 0.537 22 G N -0.697 108.001 108.800 -0.171 0.000 2.511 22 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 22 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 22 G C 0.847 175.354 174.900 -0.656 0.000 1.133 22 G CA 0.831 45.658 45.100 -0.456 0.000 0.792 22 G HN 0.354 nan 8.290 nan 0.000 0.539 23 F N -2.274 117.769 119.950 0.155 0.000 2.817 23 F HA 0.391 4.918 4.527 0.000 0.000 0.333 23 F C 0.536 176.417 175.800 0.135 0.000 1.085 23 F CA -1.738 56.362 58.000 0.167 0.000 1.170 23 F CB -0.096 39.054 39.000 0.251 0.000 1.066 23 F HN -0.047 nan 8.300 nan 0.000 0.564 24 Y N 2.277 122.631 120.300 0.091 0.000 2.903 24 Y HA 0.271 4.821 4.550 0.000 0.000 0.338 24 Y C 1.447 177.348 175.900 0.002 0.000 1.265 24 Y CA 1.123 59.199 58.100 -0.041 0.000 1.532 24 Y CB -0.030 38.289 38.460 -0.235 0.000 1.293 24 Y HN 0.371 nan 8.280 nan 0.000 0.609 25 G N 2.864 111.417 108.800 -0.413 0.000 2.627 25 G HA2 -0.363 3.597 3.960 0.000 0.000 0.312 25 G HA3 -0.363 3.597 3.960 0.000 0.000 0.312 25 G C 0.693 175.551 174.900 -0.069 0.000 1.299 25 G CA 0.290 45.181 45.100 -0.349 0.000 0.989 25 G HN 0.933 nan 8.290 nan 0.000 0.547 26 c N -1.111 117.456 118.600 -0.055 0.000 3.183 26 c HA 0.526 5.096 4.570 0.000 0.000 0.285 26 c C 1.613 175.501 174.090 -0.335 0.000 1.313 26 c CA 0.859 57.127 56.329 -0.101 0.000 1.711 26 c CB -0.859 41.571 42.510 -0.133 0.000 2.135 26 c HN 0.648 nan 8.230 nan 0.000 0.651 27 H N -2.387 116.736 119.070 0.088 0.000 3.457 27 H HA 0.218 4.774 4.556 0.000 0.000 0.255 27 H C 0.849 176.255 175.328 0.129 0.000 1.082 27 H CA -0.166 55.941 56.048 0.099 0.000 1.189 27 H CB 0.029 29.840 29.762 0.080 0.000 1.511 27 H HN 0.217 nan 8.280 nan 0.000 0.527 28 c N 2.477 121.230 118.600 0.256 0.000 2.662 28 c HA 0.493 5.063 4.570 0.000 0.000 0.420 28 c C 1.403 175.582 174.090 0.149 0.000 1.314 28 c CA 1.241 57.712 56.329 0.238 0.000 1.963 28 c CB -0.734 41.934 42.510 0.265 0.000 2.686 28 c HN 0.915 nan 8.230 nan 0.000 0.609 29 G N 2.787 111.667 108.800 0.133 0.000 2.757 29 G HA2 -0.074 3.886 3.960 0.000 0.000 0.638 29 G HA3 -0.074 3.886 3.960 0.000 0.000 0.638 29 G C -0.669 174.282 174.900 0.085 0.000 1.344 29 G CA -0.577 44.556 45.100 0.056 0.000 0.855 29 G HN 0.930 nan 8.290 nan 0.000 0.537 30 V N 2.171 122.124 119.914 0.066 0.000 2.584 30 V HA 0.396 4.516 4.120 0.000 0.000 0.303 30 V C 1.769 177.912 176.094 0.081 0.000 1.035 30 V CA 2.169 64.516 62.300 0.079 0.000 1.172 30 V CB 0.078 31.948 31.823 0.079 0.000 0.896 30 V HN 2.808 nan 8.190 nan 0.000 0.486 31 G N 3.525 112.375 108.800 0.083 0.000 2.796 31 G HA2 0.396 4.356 3.960 0.000 0.000 0.226 31 G HA3 0.396 4.356 3.960 0.000 0.000 0.226 31 G C 0.058 174.996 174.900 0.064 0.000 1.381 31 G CA -0.392 44.752 45.100 0.074 0.000 0.867 31 G HN 2.186 nan 8.290 nan 0.000 0.552 32 G N -1.138 107.672 108.800 0.018 0.000 2.361 32 G HA2 0.832 4.792 3.960 0.000 0.000 0.299 32 G HA3 0.832 4.792 3.960 0.000 0.000 0.299 32 G C -1.025 173.777 174.900 -0.165 0.000 1.544 32 G CA 0.295 45.305 45.100 -0.150 0.000 0.860 32 G HN 1.824 nan 8.290 nan 0.000 0.610 33 R N 0.011 120.289 120.500 -0.370 0.000 2.664 33 R HA 0.776 5.116 4.340 0.000 0.000 0.260 33 R C 0.330 176.586 176.300 -0.073 0.000 1.062 33 R CA -0.352 55.689 56.100 -0.097 0.000 0.902 33 R CB 1.299 31.591 30.300 -0.014 0.000 1.258 33 R HN 2.593 nan 8.270 nan 0.000 0.465 34 G N 1.111 109.960 108.800 0.082 0.000 2.660 34 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 34 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 34 G C -0.695 174.327 174.900 0.203 0.000 1.345 34 G CA -0.369 44.795 45.100 0.107 0.000 0.877 34 G HN 1.201 nan 8.290 nan 0.000 0.549 35 S N 1.229 117.012 115.700 0.138 0.000 2.541 35 S HA 0.740 5.210 4.470 0.000 0.000 0.283 35 S C -2.000 172.666 174.600 0.110 0.000 1.196 35 S CA -0.638 57.634 58.200 0.120 0.000 1.062 35 S CB 2.047 65.278 63.200 0.051 0.000 1.009 35 S HN 0.846 nan 8.310 nan 0.000 0.502 36 P HA 0.091 nan 4.420 nan 0.000 0.264 36 P C -0.036 177.197 177.300 -0.112 0.000 1.183 36 P CA -0.234 62.891 63.100 0.041 0.000 0.763 36 P CB 0.519 32.219 31.700 0.000 0.000 0.807 37 K N 1.505 121.728 120.400 -0.296 0.000 2.444 37 K HA 0.052 4.372 4.320 0.000 0.000 0.193 37 K C 0.635 176.948 176.600 -0.478 0.000 1.024 37 K CA 0.673 56.658 56.287 -0.503 0.000 1.077 37 K CB 0.019 31.890 32.500 -1.048 0.000 0.833 37 K HN 0.706 nan 8.250 nan 0.000 0.517 38 D N -3.222 117.012 120.400 -0.277 0.000 3.010 38 D HA 0.085 4.725 4.640 0.000 0.000 0.353 38 D C 0.658 176.948 176.300 -0.017 0.000 1.415 38 D CA -0.011 53.920 54.000 -0.116 0.000 0.864 38 D CB -0.045 40.702 40.800 -0.088 0.000 1.445 38 D HN -0.202 nan 8.370 nan 0.000 0.516 39 A N 0.085 122.919 122.820 0.024 0.000 1.859 39 A HA -0.138 4.182 4.320 0.000 0.000 0.217 39 A C 2.031 179.660 177.584 0.076 0.000 1.198 39 A CA 3.415 55.478 52.037 0.043 0.000 0.629 39 A CB -1.622 17.410 19.000 0.052 0.000 0.830 39 A HN 0.652 nan 8.150 nan 0.000 0.446 40 T N -0.306 114.304 114.554 0.093 0.000 2.720 40 T HA -0.174 4.176 4.350 0.000 0.000 0.268 40 T C 1.719 176.541 174.700 0.204 0.000 1.037 40 T CA 1.705 63.877 62.100 0.119 0.000 1.144 40 T CB -0.486 68.218 68.868 -0.274 0.000 0.864 40 T HN 0.565 nan 8.240 nan 0.000 0.444 41 D N 0.831 121.349 120.400 0.198 0.000 2.104 41 D HA -0.074 4.566 4.640 0.000 0.000 0.194 41 D C 2.362 178.751 176.300 0.148 0.000 0.994 41 D CA 1.053 55.185 54.000 0.220 0.000 0.830 41 D CB -0.128 40.728 40.800 0.094 0.000 0.959 41 D HN 0.253 nan 8.370 nan 0.000 0.452 42 R N -0.531 120.009 120.500 0.067 0.000 2.152 42 R HA -0.091 4.249 4.340 0.000 0.000 0.232 42 R C 2.551 178.854 176.300 0.005 0.000 1.117 42 R CA 0.840 56.941 56.100 0.002 0.000 0.981 42 R CB -0.522 29.768 30.300 -0.017 0.000 0.870 42 R HN 0.308 nan 8.270 nan 0.000 0.451 43 c N -0.049 118.578 118.600 0.044 0.000 2.413 43 c HA -0.140 4.430 4.570 0.000 0.000 0.276 43 c C 2.618 176.673 174.090 -0.058 0.000 1.236 43 c CA 0.855 57.152 56.329 -0.053 0.000 1.735 43 c CB -0.652 41.792 42.510 -0.110 0.000 2.031 43 c HN 0.694 nan 8.230 nan 0.000 0.474 44 c N -0.812 117.863 118.600 0.125 0.000 2.625 44 c HA 0.312 4.882 4.570 0.000 0.000 0.285 44 c C 2.160 176.331 174.090 0.136 0.000 1.279 44 c CA -0.358 56.065 56.329 0.156 0.000 1.698 44 c CB -2.195 40.485 42.510 0.283 0.000 1.821 44 c HN 0.423 nan 8.230 nan 0.000 0.600 45 V N 2.812 122.747 119.914 0.034 0.000 2.255 45 V HA -0.180 3.940 4.120 0.000 0.000 0.243 45 V C 3.113 179.169 176.094 -0.064 0.000 1.038 45 V CA 2.948 65.178 62.300 -0.116 0.000 1.008 45 V CB -0.940 30.721 31.823 -0.269 0.000 0.645 45 V HN 0.730 nan 8.190 nan 0.000 0.449 46 T N -2.038 112.486 114.554 -0.050 0.000 2.915 46 T HA -0.278 4.072 4.350 0.000 0.000 0.269 46 T C 1.879 176.559 174.700 -0.034 0.000 1.071 46 T CA 1.720 63.792 62.100 -0.047 0.000 1.132 46 T CB -0.647 68.190 68.868 -0.052 0.000 0.878 46 T HN 0.650 nan 8.240 nan 0.000 0.479 47 H N 1.256 120.257 119.070 -0.114 0.000 2.321 47 H HA -0.091 4.465 4.556 0.000 0.000 0.300 47 H C 1.554 176.764 175.328 -0.197 0.000 1.087 47 H CA 2.075 58.022 56.048 -0.168 0.000 1.319 47 H CB -0.249 29.400 29.762 -0.188 0.000 1.379 47 H HN 0.372 nan 8.280 nan 0.000 0.501 48 D N -0.137 120.216 120.400 -0.078 0.000 2.144 48 D HA -0.117 4.523 4.640 0.000 0.000 0.199 48 D C 2.526 178.800 176.300 -0.042 0.000 0.984 48 D CA 0.839 54.785 54.000 -0.089 0.000 0.834 48 D CB -0.627 40.195 40.800 0.038 0.000 0.955 48 D HN 0.336 nan 8.370 nan 0.000 0.465 49 c N -0.095 118.480 118.600 -0.041 0.000 2.446 49 c HA -0.123 4.447 4.570 0.000 0.000 0.277 49 c C 3.012 177.085 174.090 -0.029 0.000 1.275 49 c CA 0.070 56.383 56.329 -0.027 0.000 1.727 49 c CB -0.924 41.564 42.510 -0.037 0.000 2.010 49 c HN 0.476 nan 8.230 nan 0.000 0.486 50 c N -0.291 118.271 118.600 -0.062 0.000 2.398 50 c HA -0.170 4.400 4.570 0.000 0.000 0.276 50 c C 2.551 176.640 174.090 -0.002 0.000 1.222 50 c CA 1.159 57.451 56.329 -0.062 0.000 1.746 50 c CB -1.484 40.953 42.510 -0.121 0.000 2.039 50 c HN 0.659 nan 8.230 nan 0.000 0.470 51 Y N 1.091 121.231 120.300 -0.266 0.000 2.145 51 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 51 Y C 2.531 178.361 175.900 -0.117 0.000 1.145 51 Y CA 2.054 60.025 58.100 -0.215 0.000 1.148 51 Y CB -0.817 37.508 38.460 -0.226 0.000 0.981 51 Y HN 0.381 nan 8.280 nan 0.000 0.507 52 K N 0.281 120.729 120.400 0.080 0.000 2.063 52 K HA -0.271 4.049 4.320 0.000 0.000 0.208 52 K C 2.367 178.966 176.600 -0.001 0.000 1.048 52 K CA 1.720 58.028 56.287 0.035 0.000 0.928 52 K CB -0.142 32.378 32.500 0.034 0.000 0.713 52 K HN 0.150 nan 8.250 nan 0.000 0.442 53 R N 0.155 120.646 120.500 -0.015 0.000 2.083 53 R HA -0.121 4.219 4.340 0.000 0.000 0.237 53 R C 2.240 178.510 176.300 -0.049 0.000 1.137 53 R CA 1.278 57.358 56.100 -0.033 0.000 0.951 53 R CB -0.206 30.069 30.300 -0.041 0.000 0.851 53 R HN 0.163 nan 8.270 nan 0.000 0.434 54 L N 1.232 122.409 121.223 -0.077 0.000 2.012 54 L HA -0.183 4.157 4.340 0.000 0.000 0.210 54 L C 2.123 178.943 176.870 -0.084 0.000 1.073 54 L CA 1.886 56.659 54.840 -0.111 0.000 0.748 54 L CB -1.138 40.798 42.059 -0.205 0.000 0.891 54 L HN 0.347 nan 8.230 nan 0.000 0.431 55 E N -0.658 119.503 120.200 -0.066 0.000 2.106 55 E HA -0.239 4.111 4.350 0.000 0.000 0.192 55 E C 2.132 178.716 176.600 -0.026 0.000 0.984 55 E CA 0.971 57.347 56.400 -0.039 0.000 0.806 55 E CB 0.148 29.841 29.700 -0.011 0.000 0.750 55 E HN 0.348 nan 8.360 nan 0.000 0.458 56 K N 0.427 120.814 120.400 -0.022 0.000 2.057 56 K HA -0.134 4.186 4.320 0.000 0.000 0.207 56 K C 2.088 178.675 176.600 -0.022 0.000 1.049 56 K CA 0.978 57.255 56.287 -0.017 0.000 0.931 56 K CB -0.074 32.418 32.500 -0.015 0.000 0.714 56 K HN -0.085 nan 8.250 nan 0.000 0.440 57 R N -0.272 120.209 120.500 -0.032 0.000 2.285 57 R HA -0.088 4.252 4.340 0.000 0.000 0.213 57 R C 0.508 176.789 176.300 -0.030 0.000 1.068 57 R CA 1.032 57.112 56.100 -0.033 0.000 1.004 57 R CB -0.074 30.200 30.300 -0.044 0.000 0.873 57 R HN 0.395 nan 8.270 nan 0.000 0.467 58 G N -0.146 108.636 108.800 -0.029 0.000 2.143 58 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 58 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 58 G C 0.151 175.033 174.900 -0.031 0.000 0.991 58 G CA 0.161 45.247 45.100 -0.024 0.000 0.689 58 G HN 0.369 nan 8.290 nan 0.000 0.522 59 c N 0.607 119.178 118.600 -0.048 0.000 2.595 59 c HA 0.690 5.260 4.570 0.000 0.000 0.384 59 c C 1.729 175.780 174.090 -0.066 0.000 1.289 59 c CA -0.063 56.229 56.329 -0.061 0.000 2.372 59 c CB 0.532 42.988 42.510 -0.089 0.000 2.593 59 c HN 0.900 nan 8.230 nan 0.000 0.639 60 G N 1.074 109.843 108.800 -0.053 0.000 2.636 60 G HA2 0.472 4.432 3.960 0.000 0.000 0.246 60 G HA3 0.472 4.432 3.960 0.000 0.000 0.246 60 G C 0.523 175.348 174.900 -0.124 0.000 1.216 60 G CA 0.672 45.751 45.100 -0.036 0.000 0.854 60 G HN 0.952 nan 8.290 nan 0.000 0.572 61 T N -1.565 112.917 114.554 -0.121 0.000 3.025 61 T HA 0.190 4.540 4.350 0.000 0.000 0.142 61 T C 1.724 176.316 174.700 -0.180 0.000 0.865 61 T CA -0.072 61.826 62.100 -0.335 0.000 0.837 61 T CB 0.016 68.591 68.868 -0.489 0.000 1.934 61 T HN 0.287 nan 8.240 nan 0.000 0.331 62 K N 0.630 120.975 120.400 -0.091 0.000 2.218 62 K HA 0.089 4.409 4.320 0.000 0.000 0.205 62 K C 1.382 177.752 176.600 -0.384 0.000 1.046 62 K CA 1.613 57.791 56.287 -0.181 0.000 0.933 62 K CB -0.327 32.017 32.500 -0.260 0.000 0.728 62 K HN 0.341 nan 8.250 nan 0.000 0.454 63 F N -0.372 119.585 119.950 0.011 0.000 2.720 63 F HA 0.156 4.683 4.527 0.000 0.000 0.301 63 F C 0.423 176.222 175.800 -0.002 0.000 1.103 63 F CA -0.647 57.357 58.000 0.007 0.000 1.291 63 F CB 0.326 39.330 39.000 0.007 0.000 1.086 63 F HN -0.109 nan 8.300 nan 0.000 0.592 64 L N 1.831 123.128 121.223 0.124 0.000 2.315 64 L HA 0.292 4.632 4.340 0.000 0.000 0.283 64 L C 0.637 177.553 176.870 0.077 0.000 1.089 64 L CA -0.575 54.318 54.840 0.087 0.000 0.833 64 L CB -0.098 41.991 42.059 0.050 0.000 1.170 64 L HN 0.104 nan 8.230 nan 0.000 0.442 65 S N 4.713 120.446 115.700 0.055 0.000 2.603 65 S HA 0.657 5.127 4.470 0.000 0.000 0.268 65 S C -0.580 174.068 174.600 0.080 0.000 1.317 65 S CA -0.202 57.990 58.200 -0.013 0.000 1.012 65 S CB 1.079 64.269 63.200 -0.017 0.000 0.926 65 S HN 0.694 nan 8.310 nan 0.000 0.539 66 Y N -1.708 118.636 120.300 0.073 0.000 2.656 66 Y HA 0.721 5.271 4.550 0.000 0.000 0.334 66 Y C -1.285 174.700 175.900 0.141 0.000 1.179 66 Y CA -1.481 56.670 58.100 0.084 0.000 1.050 66 Y CB 0.705 39.207 38.460 0.070 0.000 1.308 66 Y HN 0.924 nan 8.280 nan 0.000 0.456 67 K N 1.725 122.367 120.400 0.404 0.000 2.340 67 K HA 0.884 5.204 4.320 0.000 0.000 0.244 67 K C -1.552 175.318 176.600 0.450 0.000 0.973 67 K CA -0.643 55.820 56.287 0.295 0.000 0.828 67 K CB 2.837 35.390 32.500 0.088 0.000 1.226 67 K HN 0.810 nan 8.250 nan 0.000 0.437 68 F N -1.932 118.120 119.950 0.169 0.000 2.711 68 F HA 0.622 5.149 4.527 0.000 0.000 0.313 68 F C -0.997 174.854 175.800 0.085 0.000 1.141 68 F CA -0.941 57.139 58.000 0.133 0.000 0.941 68 F CB 1.069 40.175 39.000 0.177 0.000 1.349 68 F HN 0.724 nan 8.300 nan 0.000 0.464 69 S N 0.648 116.455 115.700 0.180 0.000 2.798 69 S HA 0.879 5.349 4.470 0.000 0.000 0.312 69 S C -1.309 173.418 174.600 0.211 0.000 1.122 69 S CA -0.388 57.842 58.200 0.049 0.000 0.949 69 S CB 2.092 65.325 63.200 0.053 0.000 1.235 69 S HN 1.430 nan 8.310 nan 0.000 0.552 70 N N -1.006 117.767 118.700 0.121 0.000 3.171 70 N HA 0.217 4.957 4.740 0.000 0.000 0.239 70 N C -2.170 173.390 175.510 0.083 0.000 1.275 70 N CA -0.595 52.546 53.050 0.152 0.000 0.920 70 N CB 1.135 39.761 38.487 0.232 0.000 1.554 70 N HN 0.520 nan 8.380 nan 0.000 0.504 71 S N 0.462 116.207 115.700 0.075 0.000 2.259 71 S HA 0.661 5.131 4.470 0.000 0.000 0.181 71 S C 0.806 175.435 174.600 0.048 0.000 1.589 71 S CA 0.159 58.388 58.200 0.049 0.000 1.234 71 S CB 0.256 63.479 63.200 0.039 0.000 1.119 71 S HN 1.248 nan 8.310 nan 0.000 0.458 72 G N 3.206 112.036 108.800 0.050 0.000 2.557 72 G HA2 -0.359 3.601 3.960 0.000 0.000 0.292 72 G HA3 -0.359 3.601 3.960 0.000 0.000 0.292 72 G C 1.101 176.034 174.900 0.054 0.000 1.162 72 G CA 0.526 45.653 45.100 0.044 0.000 0.964 72 G HN 1.264 nan 8.290 nan 0.000 0.541 73 S N 0.830 116.554 115.700 0.040 0.000 2.548 73 S HA 0.269 4.739 4.470 0.000 0.000 0.215 73 S C 0.959 175.580 174.600 0.036 0.000 0.976 73 S CA 0.824 59.045 58.200 0.036 0.000 0.908 73 S CB 0.088 63.300 63.200 0.020 0.000 0.781 73 S HN 0.838 nan 8.310 nan 0.000 0.519 74 R N 1.358 121.884 120.500 0.043 0.000 2.267 74 R HA 0.579 4.919 4.340 0.000 0.000 0.319 74 R C -0.676 175.666 176.300 0.071 0.000 1.067 74 R CA -0.003 56.122 56.100 0.042 0.000 0.936 74 R CB 0.348 30.669 30.300 0.035 0.000 1.006 74 R HN 0.313 nan 8.270 nan 0.000 0.452 75 I N 1.953 122.558 120.570 0.058 0.000 2.530 75 I HA 0.322 4.492 4.170 0.000 0.000 0.297 75 I C -0.243 175.922 176.117 0.081 0.000 1.011 75 I CA -0.728 60.628 61.300 0.094 0.000 1.107 75 I CB 2.512 40.511 38.000 -0.002 0.000 1.285 75 I HN 0.559 nan 8.210 nan 0.000 0.436 76 T N 3.814 118.455 114.554 0.145 0.000 2.881 76 T HA 0.246 4.596 4.350 0.000 0.000 0.291 76 T C -0.553 174.244 174.700 0.162 0.000 0.990 76 T CA -0.340 61.824 62.100 0.107 0.000 0.976 76 T CB 0.958 69.880 68.868 0.090 0.000 0.970 76 T HN 0.494 nan 8.240 nan 0.000 0.438 77 c N 3.672 122.325 118.600 0.088 0.000 2.629 77 c HA 0.615 5.185 4.570 0.000 0.000 0.410 77 c C 1.550 175.697 174.090 0.095 0.000 1.339 77 c CA -0.573 55.815 56.329 0.097 0.000 1.810 77 c CB -1.254 41.244 42.510 -0.020 0.000 2.549 77 c HN 1.028 nan 8.230 nan 0.000 0.589 78 A N 3.775 126.680 122.820 0.142 0.000 2.466 78 A HA 0.343 4.663 4.320 0.000 0.000 0.238 78 A C 0.235 177.854 177.584 0.060 0.000 1.074 78 A CA -0.082 52.014 52.037 0.098 0.000 0.774 78 A CB 0.213 19.280 19.000 0.111 0.000 1.015 78 A HN 0.872 nan 8.150 nan 0.000 0.498 79 K N 1.156 121.581 120.400 0.041 0.000 2.379 79 K HA 0.272 4.592 4.320 0.000 0.000 0.284 79 K C 0.361 176.979 176.600 0.030 0.000 1.044 79 K CA 0.633 56.935 56.287 0.025 0.000 0.974 79 K CB 0.040 32.554 32.500 0.023 0.000 0.962 79 K HN 0.862 nan 8.250 nan 0.000 0.474 80 Q N 1.731 121.545 119.800 0.024 0.000 2.776 80 Q HA 0.283 4.623 4.340 0.000 0.000 0.347 80 Q C -1.207 174.802 176.000 0.015 0.000 0.749 80 Q CA -1.152 54.668 55.803 0.029 0.000 0.866 80 Q CB 0.353 29.123 28.738 0.054 0.000 1.270 80 Q HN 0.390 nan 8.270 nan 0.000 0.512 81 D N 1.546 121.957 120.400 0.018 0.000 2.423 81 D HA -0.012 4.628 4.640 0.000 0.000 0.238 81 D C 1.073 177.368 176.300 -0.008 0.000 1.142 81 D CA 0.955 54.958 54.000 0.006 0.000 0.884 81 D CB 1.413 42.219 40.800 0.010 0.000 1.199 81 D HN 0.686 nan 8.370 nan 0.000 0.438 82 S N 0.771 116.461 115.700 -0.017 0.000 2.359 82 S HA -0.235 4.235 4.470 0.000 0.000 0.223 82 S C 2.067 176.641 174.600 -0.042 0.000 1.039 82 S CA 1.177 59.359 58.200 -0.030 0.000 1.042 82 S CB -0.724 62.460 63.200 -0.027 0.000 0.915 82 S HN 0.670 nan 8.310 nan 0.000 0.439 83 c N 2.236 120.809 118.600 -0.044 0.000 2.398 83 c HA -0.055 4.515 4.570 0.000 0.000 0.276 83 c C 3.128 177.175 174.090 -0.072 0.000 1.222 83 c CA 1.317 57.610 56.329 -0.060 0.000 1.746 83 c CB -1.430 41.055 42.510 -0.042 0.000 2.039 83 c HN 0.645 nan 8.230 nan 0.000 0.470 84 R N 0.520 121.003 120.500 -0.029 0.000 2.092 84 R HA -0.090 4.250 4.340 0.000 0.000 0.231 84 R C 2.335 178.574 176.300 -0.101 0.000 1.119 84 R CA 1.707 57.809 56.100 0.003 0.000 0.970 84 R CB -0.439 29.911 30.300 0.083 0.000 0.864 84 R HN 0.506 nan 8.270 nan 0.000 0.440 85 S N 1.400 117.048 115.700 -0.087 0.000 2.348 85 S HA -0.171 4.299 4.470 0.000 0.000 0.221 85 S C 1.945 176.437 174.600 -0.180 0.000 1.033 85 S CA 1.164 59.292 58.200 -0.119 0.000 1.010 85 S CB -0.221 62.939 63.200 -0.066 0.000 0.891 85 S HN 0.373 nan 8.310 nan 0.000 0.442 86 Q N 0.505 120.215 119.800 -0.150 0.000 2.061 86 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 86 Q C 2.319 178.185 176.000 -0.223 0.000 0.984 86 Q CA 1.204 56.913 55.803 -0.158 0.000 0.846 86 Q CB -0.560 28.102 28.738 -0.127 0.000 0.902 86 Q HN 0.364 nan 8.270 nan 0.000 0.421 87 L N 1.025 122.088 121.223 -0.267 0.000 1.989 87 L HA -0.205 4.135 4.340 0.000 0.000 0.211 87 L C 2.526 179.114 176.870 -0.469 0.000 1.071 87 L CA 1.927 56.564 54.840 -0.339 0.000 0.749 87 L CB -1.116 40.782 42.059 -0.269 0.000 0.890 87 L HN 0.417 nan 8.230 nan 0.000 0.431 88 c N 0.022 118.138 118.600 -0.808 0.000 2.398 88 c HA -0.189 4.381 4.570 0.000 0.000 0.276 88 c C 2.755 176.561 174.090 -0.472 0.000 1.222 88 c CA 1.324 56.992 56.329 -1.102 0.000 1.746 88 c CB -1.015 40.921 42.510 -0.956 0.000 2.039 88 c HN 0.642 nan 8.230 nan 0.000 0.470 89 E N -0.201 119.812 120.200 -0.311 0.000 2.153 89 E HA -0.169 4.181 4.350 0.000 0.000 0.194 89 E C 2.294 178.808 176.600 -0.145 0.000 0.988 89 E CA 1.460 57.747 56.400 -0.188 0.000 0.811 89 E CB -0.771 28.842 29.700 -0.144 0.000 0.746 89 E HN 0.780 nan 8.360 nan 0.000 0.466 90 c N 1.383 119.893 118.600 -0.149 0.000 2.413 90 c HA -0.163 4.407 4.570 0.000 0.000 0.278 90 c C 2.281 176.383 174.090 0.019 0.000 1.224 90 c CA 0.983 57.258 56.329 -0.091 0.000 1.732 90 c CB -0.865 41.572 42.510 -0.121 0.000 2.050 90 c HN 0.426 nan 8.230 nan 0.000 0.463 91 D N 0.308 120.730 120.400 0.036 0.000 2.149 91 D HA -0.152 4.488 4.640 0.000 0.000 0.198 91 D C 2.123 178.467 176.300 0.074 0.000 0.990 91 D CA 1.140 55.243 54.000 0.172 0.000 0.839 91 D CB -0.505 40.426 40.800 0.220 0.000 0.948 91 D HN 0.571 nan 8.370 nan 0.000 0.460 92 K N 0.583 120.946 120.400 -0.061 0.000 2.057 92 K HA -0.085 4.235 4.320 0.000 0.000 0.206 92 K C 2.025 178.568 176.600 -0.095 0.000 1.050 92 K CA 1.201 57.427 56.287 -0.103 0.000 0.935 92 K CB -0.028 32.393 32.500 -0.132 0.000 0.715 92 K HN 0.033 nan 8.250 nan 0.000 0.439 93 A N 1.228 123.998 122.820 -0.084 0.000 1.865 93 A HA -0.135 4.185 4.320 0.000 0.000 0.217 93 A C 2.364 179.848 177.584 -0.167 0.000 1.191 93 A CA 2.064 54.041 52.037 -0.100 0.000 0.623 93 A CB -0.939 18.014 19.000 -0.078 0.000 0.826 93 A HN 0.498 nan 8.150 nan 0.000 0.444 94 A N -0.241 122.474 122.820 -0.174 0.000 1.877 94 A HA 0.158 4.478 4.320 0.000 0.000 0.216 94 A C 2.541 179.667 177.584 -0.763 0.000 1.186 94 A CA 2.241 53.996 52.037 -0.469 0.000 0.620 94 A CB -1.140 17.624 19.000 -0.394 0.000 0.822 94 A HN 1.121 nan 8.150 nan 0.000 0.443 95 A N -0.089 122.494 122.820 -0.395 0.000 1.865 95 A HA -0.180 4.140 4.320 0.000 0.000 0.217 95 A C 2.488 179.944 177.584 -0.213 0.000 1.191 95 A CA 2.971 54.846 52.037 -0.270 0.000 0.623 95 A CB -1.604 17.336 19.000 -0.100 0.000 0.826 95 A HN 0.803 nan 8.150 nan 0.000 0.444 96 T N -2.963 111.489 114.554 -0.170 0.000 2.746 96 T HA -0.233 4.117 4.350 0.000 0.000 0.267 96 T C 1.946 176.576 174.700 -0.117 0.000 1.039 96 T CA 1.388 63.423 62.100 -0.108 0.000 1.142 96 T CB -1.448 67.369 68.868 -0.085 0.000 0.866 96 T HN 0.476 nan 8.240 nan 0.000 0.444 97 c N 0.776 119.255 118.600 -0.202 0.000 2.376 97 c HA -0.115 4.455 4.570 0.000 0.000 0.275 97 c C 2.395 176.434 174.090 -0.086 0.000 1.200 97 c CA 0.840 57.055 56.329 -0.190 0.000 1.756 97 c CB -1.930 40.385 42.510 -0.324 0.000 2.050 97 c HN 0.549 nan 8.230 nan 0.000 0.460 98 F N 1.809 121.667 119.950 -0.154 0.000 2.126 98 F HA -0.076 4.451 4.527 0.000 0.000 0.299 98 F C 2.584 178.338 175.800 -0.076 0.000 1.096 98 F CA 1.407 59.297 58.000 -0.183 0.000 1.255 98 F CB -1.621 37.026 39.000 -0.589 0.000 0.997 98 F HN 0.318 nan 8.300 nan 0.000 0.479 99 A N 0.344 123.222 122.820 0.096 0.000 1.865 99 A HA -0.234 4.086 4.320 0.000 0.000 0.217 99 A C 2.303 179.920 177.584 0.054 0.000 1.191 99 A CA 1.883 53.955 52.037 0.058 0.000 0.623 99 A CB -0.822 18.186 19.000 0.014 0.000 0.826 99 A HN 0.338 nan 8.150 nan 0.000 0.444 100 R N -0.127 120.392 120.500 0.032 0.000 2.249 100 R HA -0.035 4.305 4.340 0.000 0.000 0.230 100 R C 0.670 177.000 176.300 0.050 0.000 1.121 100 R CA 1.307 57.424 56.100 0.027 0.000 0.997 100 R CB -0.157 30.146 30.300 0.004 0.000 0.867 100 R HN 0.544 nan 8.270 nan 0.000 0.465 101 N N -0.095 118.656 118.700 0.085 0.000 2.177 101 N HA 0.040 4.780 4.740 0.000 0.000 0.218 101 N C 0.553 176.147 175.510 0.140 0.000 1.182 101 N CA -0.069 53.044 53.050 0.104 0.000 0.882 101 N CB 0.599 39.155 38.487 0.115 0.000 1.052 101 N HN 0.133 nan 8.380 nan 0.000 0.519 102 K N 0.891 121.375 120.400 0.139 0.000 2.127 102 K HA -0.171 4.149 4.320 0.000 0.000 0.208 102 K C 1.955 178.630 176.600 0.126 0.000 1.047 102 K CA 1.526 57.898 56.287 0.142 0.000 0.927 102 K CB -0.059 32.488 32.500 0.080 0.000 0.716 102 K HN 0.060 nan 8.250 nan 0.000 0.450 103 T N -0.023 114.587 114.554 0.094 0.000 2.759 103 T HA -0.118 4.232 4.350 0.000 0.000 0.269 103 T C 1.595 176.359 174.700 0.107 0.000 1.042 103 T CA 2.087 64.235 62.100 0.081 0.000 1.140 103 T CB -0.259 68.643 68.868 0.058 0.000 0.864 103 T HN 0.470 nan 8.240 nan 0.000 0.455 104 T N -1.464 113.163 114.554 0.122 0.000 3.169 104 T HA 0.191 4.541 4.350 0.000 0.000 0.250 104 T C 0.516 175.329 174.700 0.189 0.000 1.111 104 T CA -0.588 61.591 62.100 0.132 0.000 1.010 104 T CB -0.775 68.157 68.868 0.105 0.000 0.984 104 T HN 0.446 nan 8.240 nan 0.000 0.537 105 Y N 4.143 124.487 120.300 0.072 0.000 2.712 105 Y HA 0.267 4.817 4.550 0.000 0.000 0.333 105 Y C 0.307 176.295 175.900 0.147 0.000 1.225 105 Y CA -0.100 58.048 58.100 0.081 0.000 1.499 105 Y CB 0.172 38.607 38.460 -0.041 0.000 1.288 105 Y HN 0.612 nan 8.280 nan 0.000 0.575 106 N N 2.027 120.826 118.700 0.164 0.000 2.598 106 N HA 0.245 4.985 4.740 0.000 0.000 0.263 106 N C -0.568 174.931 175.510 -0.018 0.000 1.254 106 N CA -1.061 52.097 53.050 0.180 0.000 0.863 106 N CB 1.379 39.906 38.487 0.067 0.000 1.586 106 N HN 0.409 nan 8.380 nan 0.000 0.491 107 K N 0.091 120.534 120.400 0.073 0.000 2.281 107 K HA -0.187 4.133 4.320 0.000 0.000 0.203 107 K C 1.100 177.617 176.600 -0.139 0.000 1.046 107 K CA 1.478 57.777 56.287 0.020 0.000 0.938 107 K CB -0.141 32.363 32.500 0.007 0.000 0.737 107 K HN 0.684 nan 8.250 nan 0.000 0.458 108 K N -0.741 119.495 120.400 -0.273 0.000 2.486 108 K HA -0.095 4.225 4.320 0.000 0.000 0.194 108 K C 0.745 177.075 176.600 -0.450 0.000 1.033 108 K CA 1.072 57.146 56.287 -0.356 0.000 1.004 108 K CB 0.105 32.335 32.500 -0.450 0.000 0.798 108 K HN 0.062 nan 8.250 nan 0.000 0.495 109 Y N 1.009 121.104 120.300 -0.341 0.000 2.498 109 Y HA 0.137 4.687 4.550 0.000 0.000 0.259 109 Y C 2.355 177.807 175.900 -0.747 0.000 1.086 109 Y CA -0.443 57.260 58.100 -0.661 0.000 1.287 109 Y CB -0.200 37.535 38.460 -1.209 0.000 1.146 109 Y HN 0.163 nan 8.280 nan 0.000 0.523 110 Q N 0.202 119.742 119.800 -0.433 0.000 2.082 110 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 110 Q C -0.147 175.678 176.000 -0.291 0.000 1.002 110 Q CA 2.161 57.751 55.803 -0.355 0.000 0.868 110 Q CB -0.243 28.248 28.738 -0.412 0.000 0.931 110 Q HN 0.444 nan 8.270 nan 0.000 0.414 111 Y N -0.319 120.009 120.300 0.047 0.000 2.696 111 Y HA 0.249 4.799 4.550 0.000 0.000 0.378 111 Y C -1.270 174.665 175.900 0.058 0.000 1.012 111 Y CA -1.092 57.028 58.100 0.032 0.000 1.396 111 Y CB -0.139 38.277 38.460 -0.074 0.000 1.415 111 Y HN 0.123 nan 8.280 nan 0.000 0.569 112 Y N 0.938 121.283 120.300 0.075 0.000 2.393 112 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 112 Y C 0.635 176.558 175.900 0.039 0.000 1.029 112 Y CA -0.437 57.697 58.100 0.058 0.000 1.239 112 Y CB 0.679 39.157 38.460 0.029 0.000 1.170 112 Y HN 0.158 nan 8.280 nan 0.000 0.515 113 S N 5.158 120.721 115.700 -0.228 0.000 2.531 113 S HA 0.051 4.521 4.470 0.000 0.000 0.279 113 S C 0.998 175.438 174.600 -0.266 0.000 1.305 113 S CA -0.543 57.481 58.200 -0.293 0.000 1.058 113 S CB 0.475 63.327 63.200 -0.582 0.000 0.899 113 S HN 0.837 nan 8.310 nan 0.000 0.493 114 N N 2.255 120.900 118.700 -0.092 0.000 2.381 114 N HA -0.128 4.612 4.740 0.000 0.000 0.182 114 N C 1.663 177.137 175.510 -0.060 0.000 1.025 114 N CA 0.492 53.532 53.050 -0.017 0.000 0.888 114 N CB -0.050 38.438 38.487 0.001 0.000 0.965 114 N HN 0.655 nan 8.380 nan 0.000 0.438 115 K N 0.715 121.008 120.400 -0.178 0.000 2.442 115 K HA -0.131 4.189 4.320 0.000 0.000 0.198 115 K C 0.402 177.017 176.600 0.025 0.000 1.044 115 K CA 1.220 57.439 56.287 -0.114 0.000 0.948 115 K CB -0.342 32.062 32.500 -0.160 0.000 0.762 115 K HN 0.534 nan 8.250 nan 0.000 0.472 116 H N -0.309 118.712 119.070 -0.082 0.000 2.524 116 H HA 0.182 4.739 4.556 0.000 0.000 0.280 116 H C -0.220 175.154 175.328 0.076 0.000 1.018 116 H CA -1.018 54.977 56.048 -0.089 0.000 1.165 116 H CB 0.268 29.805 29.762 -0.374 0.000 1.411 116 H HN 0.128 nan 8.280 nan 0.000 0.569 117 c N 2.127 120.850 118.600 0.206 0.000 2.382 117 c HA 0.579 5.149 4.570 0.000 0.000 0.327 117 c C 0.281 174.437 174.090 0.110 0.000 1.250 117 c CA -0.697 55.742 56.329 0.182 0.000 1.707 117 c CB 0.856 43.439 42.510 0.122 0.000 2.272 117 c HN 0.706 nan 8.230 nan 0.000 0.506 118 R N 2.134 122.694 120.500 0.100 0.000 2.756 118 R HA 0.826 5.166 4.340 0.000 0.000 0.273 118 R C -0.234 176.107 176.300 0.068 0.000 1.030 118 R CA -0.194 55.950 56.100 0.074 0.000 0.887 118 R CB 0.692 31.031 30.300 0.066 0.000 1.274 118 R HN 1.478 nan 8.270 nan 0.000 0.461 119 G N 0.139 108.973 108.800 0.056 0.000 2.498 119 G HA2 -0.083 3.877 3.960 0.000 0.000 0.651 119 G HA3 -0.083 3.877 3.960 0.000 0.000 0.651 119 G C -1.099 173.832 174.900 0.052 0.000 1.284 119 G CA -0.481 44.648 45.100 0.049 0.000 0.950 119 G HN 0.648 nan 8.290 nan 0.000 0.511 120 S N 0.563 116.289 115.700 0.044 0.000 2.533 120 S HA 0.474 4.944 4.470 0.000 0.000 0.282 120 S C 0.898 175.533 174.600 0.058 0.000 1.304 120 S CA 0.532 58.757 58.200 0.042 0.000 1.063 120 S CB 0.803 64.020 63.200 0.028 0.000 0.881 120 S HN 1.471 nan 8.310 nan 0.000 0.493 121 T N 2.142 116.736 114.554 0.066 0.000 2.782 121 T HA 0.253 4.603 4.350 0.000 0.000 0.298 121 T C -1.669 173.058 174.700 0.045 0.000 0.944 121 T CA -1.699 60.456 62.100 0.091 0.000 1.001 121 T CB 0.402 69.331 68.868 0.101 0.000 0.932 121 T HN 0.267 nan 8.240 nan 0.000 0.524 122 P HA -0.282 nan 4.420 nan 0.000 0.226 122 P C 0.417 177.704 177.300 -0.021 0.000 1.154 122 P CA 1.367 64.448 63.100 -0.032 0.000 0.901 122 P CB -0.188 31.456 31.700 -0.094 0.000 0.788 123 R N -1.983 118.510 120.500 -0.012 0.000 1.654 123 R HA -0.154 4.186 4.340 0.000 0.000 0.396 123 R C -0.467 175.823 176.300 -0.016 0.000 1.258 123 R CA 0.093 56.191 56.100 -0.004 0.000 1.036 123 R CB -1.911 28.391 30.300 0.004 0.000 3.126 123 R HN 0.188 nan 8.270 nan 0.000 0.490 124 c N 0.000 118.590 118.600 -0.017 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.316 56.329 -0.023 0.000 1.963 124 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568