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 1n28_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTQDcc 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 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.109 0.000 0.831 2 L N 2.163 123.358 121.223 -0.046 0.000 2.127 2 L HA -0.122 4.220 4.340 0.004 0.000 0.211 2 L C 2.641 179.386 176.870 -0.208 0.000 1.089 2 L CA 2.205 56.996 54.840 -0.082 0.000 0.757 2 L CB -0.544 41.417 42.059 -0.163 0.000 0.899 2 L HN 0.902 nan 8.230 nan 0.000 0.434 3 V N -0.057 119.780 119.914 -0.129 0.000 2.392 3 V HA -0.344 3.778 4.120 0.004 0.000 0.249 3 V C 2.048 178.155 176.094 0.022 0.000 1.059 3 V CA 2.435 64.697 62.300 -0.064 0.000 1.051 3 V CB -0.398 31.421 31.823 -0.006 0.000 0.658 3 V HN 0.636 nan 8.190 nan 0.000 0.455 4 N N -0.624 118.069 118.700 -0.011 0.000 2.142 4 N HA -0.136 4.606 4.740 0.004 0.000 0.186 4 N C 1.750 177.403 175.510 0.239 0.000 1.023 4 N CA 1.527 54.611 53.050 0.058 0.000 0.852 4 N CB -0.365 37.870 38.487 -0.419 0.000 0.998 4 N HN 0.556 nan 8.380 nan 0.000 0.424 5 F N 1.905 121.889 119.950 0.057 0.000 2.126 5 F HA -0.148 4.381 4.527 0.003 0.000 0.299 5 F C 1.993 177.924 175.800 0.218 0.000 1.096 5 F CA 1.573 59.652 58.000 0.131 0.000 1.255 5 F CB -0.718 38.371 39.000 0.147 0.000 0.997 5 F HN 0.205 nan 8.300 nan 0.000 0.479 6 H N -1.027 118.049 119.070 0.010 0.000 2.421 6 H HA -0.133 4.425 4.556 0.004 0.000 0.298 6 H C 2.428 177.736 175.328 -0.034 0.000 1.087 6 H CA 0.916 56.901 56.048 -0.105 0.000 1.330 6 H CB -0.070 29.691 29.762 -0.002 0.000 1.388 6 H HN 0.213 nan 8.280 nan 0.000 0.526 7 R N 0.752 121.372 120.500 0.200 0.000 2.092 7 R HA -0.106 4.236 4.340 0.004 0.000 0.231 7 R C 2.296 178.717 176.300 0.202 0.000 1.119 7 R CA 1.003 57.228 56.100 0.209 0.000 0.970 7 R CB -0.056 30.419 30.300 0.291 0.000 0.864 7 R HN 0.270 nan 8.270 nan 0.000 0.440 8 M N 0.174 119.862 119.600 0.146 0.000 2.117 8 M HA -0.140 4.342 4.480 0.004 0.000 0.262 8 M C 1.944 178.217 176.300 -0.045 0.000 1.065 8 M CA 1.578 56.880 55.300 0.004 0.000 1.114 8 M CB 0.037 32.555 32.600 -0.136 0.000 1.361 8 M HN 0.208 nan 8.290 nan 0.000 0.408 9 I N -0.163 120.319 120.570 -0.146 0.000 2.252 9 I HA -0.324 3.848 4.170 0.004 0.000 0.245 9 I C 2.125 178.198 176.117 -0.073 0.000 1.102 9 I CA 1.321 62.508 61.300 -0.188 0.000 1.385 9 I CB -0.393 37.398 38.000 -0.348 0.000 1.064 9 I HN 0.253 nan 8.210 nan 0.000 0.414 10 K N 0.379 120.764 120.400 -0.025 0.000 2.097 10 K HA -0.214 4.108 4.320 0.004 0.000 0.206 10 K C 2.063 178.677 176.600 0.022 0.000 1.049 10 K CA 1.288 57.580 56.287 0.007 0.000 0.933 10 K CB -0.296 32.223 32.500 0.031 0.000 0.717 10 K HN 0.149 nan 8.250 nan 0.000 0.442 11 L N 1.287 122.537 121.223 0.046 0.000 1.994 11 L HA -0.188 4.154 4.340 0.004 0.000 0.208 11 L C 2.413 179.302 176.870 0.032 0.000 1.071 11 L CA 2.408 57.283 54.840 0.059 0.000 0.745 11 L CB -1.093 41.033 42.059 0.113 0.000 0.892 11 L HN 0.319 nan 8.230 nan 0.000 0.431 12 T N -4.488 110.074 114.554 0.013 0.000 2.904 12 T HA -0.111 4.241 4.350 0.004 0.000 0.267 12 T C 1.657 176.359 174.700 0.003 0.000 1.059 12 T CA 1.486 63.588 62.100 0.004 0.000 1.137 12 T CB -0.976 67.884 68.868 -0.013 0.000 0.879 12 T HN 0.582 nan 8.240 nan 0.000 0.467 13 T N -2.865 111.687 114.554 -0.004 0.000 2.990 13 T HA 0.484 4.836 4.350 0.004 0.000 0.249 13 T C 2.006 176.701 174.700 -0.008 0.000 1.039 13 T CA 0.831 62.933 62.100 0.003 0.000 1.036 13 T CB -0.269 68.615 68.868 0.028 0.000 0.994 13 T HN 0.979 nan 8.240 nan 0.000 0.489 14 G N 1.709 110.506 108.800 -0.005 0.000 2.179 14 G HA2 -0.205 3.757 3.960 0.004 0.000 0.260 14 G HA3 -0.205 3.757 3.960 0.004 0.000 0.260 14 G C 0.019 174.905 174.900 -0.023 0.000 0.977 14 G CA 0.225 45.318 45.100 -0.011 0.000 0.641 14 G HN 0.639 nan 8.290 nan 0.000 0.533 15 K N 0.790 121.175 120.400 -0.024 0.000 2.098 15 K HA 0.451 4.773 4.320 0.004 0.000 0.258 15 K C 0.213 176.798 176.600 -0.026 0.000 0.973 15 K CA -0.768 55.490 56.287 -0.048 0.000 0.898 15 K CB 0.936 33.378 32.500 -0.096 0.000 1.057 15 K HN 0.180 nan 8.250 nan 0.000 0.447 16 E N 1.676 121.853 120.200 -0.039 0.000 2.292 16 E HA 0.014 4.366 4.350 0.004 0.000 0.265 16 E C 0.877 177.444 176.600 -0.055 0.000 1.093 16 E CA 0.021 56.403 56.400 -0.030 0.000 0.922 16 E CB 0.777 30.468 29.700 -0.014 0.000 1.001 16 E HN 0.638 nan 8.360 nan 0.000 0.444 17 A N 4.770 127.536 122.820 -0.091 0.000 1.884 17 A HA -0.300 4.022 4.320 0.004 0.000 0.219 17 A C 2.158 179.545 177.584 -0.327 0.000 1.197 17 A CA 2.382 54.296 52.037 -0.205 0.000 0.637 17 A CB -0.562 18.212 19.000 -0.377 0.000 0.827 17 A HN 0.686 nan 8.150 nan 0.000 0.450 18 A N -0.260 122.335 122.820 -0.375 0.000 1.859 18 A HA -0.174 4.148 4.320 0.004 0.000 0.218 18 A C 2.224 179.774 177.584 -0.057 0.000 1.209 18 A CA 1.903 53.795 52.037 -0.242 0.000 0.639 18 A CB -0.965 18.016 19.000 -0.030 0.000 0.835 18 A HN 0.544 nan 8.150 nan 0.000 0.450 19 L N -0.610 120.635 121.223 0.037 0.000 2.012 19 L HA -0.178 4.164 4.340 0.004 0.000 0.210 19 L C 2.827 179.716 176.870 0.032 0.000 1.073 19 L CA 1.709 56.643 54.840 0.157 0.000 0.748 19 L CB -0.592 41.552 42.059 0.141 0.000 0.891 19 L HN 0.355 nan 8.230 nan 0.000 0.431 20 S N -1.719 113.920 115.700 -0.103 0.000 2.406 20 S HA -0.077 4.396 4.470 0.004 0.000 0.228 20 S C 1.328 175.649 174.600 -0.464 0.000 1.020 20 S CA 1.050 59.071 58.200 -0.298 0.000 0.965 20 S CB -0.078 62.835 63.200 -0.478 0.000 0.798 20 S HN 0.385 nan 8.310 nan 0.000 0.488 21 Y N -0.070 120.156 120.300 -0.124 0.000 2.499 21 Y HA 0.355 4.907 4.550 0.003 0.000 0.253 21 Y C 2.164 178.020 175.900 -0.074 0.000 1.105 21 Y CA -0.394 57.606 58.100 -0.166 0.000 1.240 21 Y CB -0.346 37.850 38.460 -0.441 0.000 1.289 21 Y HN 0.242 nan 8.280 nan 0.000 0.534 22 G N -0.023 108.742 108.800 -0.059 0.000 2.432 22 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 22 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 22 G C 0.807 175.422 174.900 -0.475 0.000 1.135 22 G CA 1.110 46.024 45.100 -0.311 0.000 0.767 22 G HN 0.335 nan 8.290 nan 0.000 0.550 23 F N -1.784 118.304 119.950 0.230 0.000 2.772 23 F HA 0.390 4.919 4.527 0.003 0.000 0.316 23 F C 0.114 176.029 175.800 0.191 0.000 1.114 23 F CA -1.921 56.209 58.000 0.217 0.000 1.191 23 F CB -0.192 38.964 39.000 0.261 0.000 1.065 23 F HN -0.020 nan 8.300 nan 0.000 0.534 24 Y N 2.108 122.498 120.300 0.150 0.000 2.620 24 Y HA 0.358 4.910 4.550 0.004 0.000 0.330 24 Y C 1.296 177.246 175.900 0.082 0.000 1.186 24 Y CA 1.068 59.200 58.100 0.052 0.000 1.467 24 Y CB -0.107 38.312 38.460 -0.068 0.000 1.262 24 Y HN 0.420 nan 8.280 nan 0.000 0.550 25 G N 3.374 112.037 108.800 -0.229 0.000 2.574 25 G HA2 -0.342 3.620 3.960 0.004 0.000 0.282 25 G HA3 -0.342 3.620 3.960 0.004 0.000 0.282 25 G C 0.697 175.618 174.900 0.035 0.000 1.257 25 G CA 0.026 44.982 45.100 -0.240 0.000 0.956 25 G HN 0.866 nan 8.290 nan 0.000 0.560 26 c N -0.398 118.206 118.600 0.007 0.000 2.906 26 c HA 0.450 5.022 4.570 0.004 0.000 0.274 26 c C 1.588 175.557 174.090 -0.202 0.000 1.257 26 c CA 0.789 57.111 56.329 -0.012 0.000 1.695 26 c CB -1.060 41.419 42.510 -0.052 0.000 1.958 26 c HN 0.629 nan 8.230 nan 0.000 0.619 27 H N -2.285 116.844 119.070 0.097 0.000 3.583 27 H HA 0.170 4.728 4.556 0.004 0.000 0.251 27 H C 0.699 176.097 175.328 0.116 0.000 1.060 27 H CA 0.141 56.240 56.048 0.086 0.000 1.159 27 H CB 0.251 30.045 29.762 0.054 0.000 1.496 27 H HN 0.311 nan 8.280 nan 0.000 0.540 28 c N 2.039 120.812 118.600 0.288 0.000 2.652 28 c HA 0.514 5.086 4.570 0.004 0.000 0.412 28 c C 1.480 175.703 174.090 0.220 0.000 1.294 28 c CA 0.685 57.183 56.329 0.283 0.000 2.127 28 c CB 0.103 42.838 42.510 0.375 0.000 2.691 28 c HN 0.847 nan 8.230 nan 0.000 0.615 29 G N 1.763 110.685 108.800 0.204 0.000 2.698 29 G HA2 -0.051 3.911 3.960 0.004 0.000 0.225 29 G HA3 -0.051 3.911 3.960 0.004 0.000 0.225 29 G C -0.730 174.228 174.900 0.098 0.000 1.345 29 G CA -0.475 44.703 45.100 0.130 0.000 0.871 29 G HN 0.978 nan 8.290 nan 0.000 0.540 30 V N 2.095 122.060 119.914 0.086 0.000 2.529 30 V HA 0.490 4.612 4.120 0.004 0.000 0.292 30 V C 1.666 177.802 176.094 0.071 0.000 1.028 30 V CA 1.932 64.273 62.300 0.068 0.000 1.074 30 V CB 0.012 31.876 31.823 0.069 0.000 0.958 30 V HN 2.811 nan 8.190 nan 0.000 0.481 31 G N 3.483 112.313 108.800 0.049 0.000 2.568 31 G HA2 0.428 4.390 3.960 0.004 0.000 0.222 31 G HA3 0.428 4.390 3.960 0.004 0.000 0.222 31 G C 0.103 175.022 174.900 0.031 0.000 1.321 31 G CA -0.478 44.647 45.100 0.041 0.000 0.893 31 G HN 2.374 nan 8.290 nan 0.000 0.569 32 G N -1.275 107.511 108.800 -0.024 0.000 2.307 32 G HA2 0.735 4.697 3.960 0.004 0.000 0.348 32 G HA3 0.735 4.697 3.960 0.004 0.000 0.348 32 G C -0.866 173.879 174.900 -0.258 0.000 1.603 32 G CA 0.502 45.490 45.100 -0.187 0.000 0.961 32 G HN 2.227 nan 8.290 nan 0.000 0.686 33 R N 0.436 120.628 120.500 -0.513 0.000 2.712 33 R HA 0.838 5.180 4.340 0.004 0.000 0.272 33 R C 0.589 176.771 176.300 -0.197 0.000 1.032 33 R CA -0.171 55.793 56.100 -0.227 0.000 0.874 33 R CB 1.054 31.305 30.300 -0.082 0.000 1.256 33 R HN 2.649 nan 8.270 nan 0.000 0.468 34 G N 0.811 109.623 108.800 0.021 0.000 2.645 34 G HA2 -0.239 3.723 3.960 0.004 0.000 0.239 34 G HA3 -0.239 3.723 3.960 0.004 0.000 0.239 34 G C -0.829 174.196 174.900 0.208 0.000 1.331 34 G CA -0.236 44.914 45.100 0.083 0.000 0.890 34 G HN 0.718 nan 8.290 nan 0.000 0.572 35 S N 3.175 118.951 115.700 0.127 0.000 2.545 35 S HA 0.587 5.059 4.470 0.004 0.000 0.275 35 S C -1.754 172.907 174.600 0.100 0.000 1.299 35 S CA -0.319 57.940 58.200 0.099 0.000 1.048 35 S CB 1.644 64.864 63.200 0.033 0.000 0.938 35 S HN 0.756 nan 8.310 nan 0.000 0.496 36 P HA 0.174 nan 4.420 nan 0.000 0.271 36 P C 0.120 177.357 177.300 -0.105 0.000 1.218 36 P CA -0.417 62.700 63.100 0.029 0.000 0.780 36 P CB 0.719 32.379 31.700 -0.066 0.000 0.901 37 K N 1.288 121.535 120.400 -0.255 0.000 2.167 37 K HA 0.018 4.340 4.320 0.004 0.000 0.203 37 K C 0.793 177.176 176.600 -0.363 0.000 1.052 37 K CA 1.381 57.344 56.287 -0.541 0.000 0.956 37 K CB -0.313 31.405 32.500 -1.304 0.000 0.735 37 K HN 0.699 nan 8.250 nan 0.000 0.451 38 D N -3.116 117.180 120.400 -0.173 0.000 2.851 38 D HA 0.247 4.889 4.640 0.004 0.000 0.339 38 D C 0.557 176.875 176.300 0.029 0.000 1.347 38 D CA -0.048 53.941 54.000 -0.020 0.000 0.888 38 D CB -0.015 40.836 40.800 0.086 0.000 1.431 38 D HN -0.154 nan 8.370 nan 0.000 0.509 39 A N -0.347 122.507 122.820 0.057 0.000 1.902 39 A HA -0.084 4.238 4.320 0.004 0.000 0.217 39 A C 1.956 179.590 177.584 0.085 0.000 1.181 39 A CA 2.631 54.702 52.037 0.057 0.000 0.623 39 A CB -1.415 17.622 19.000 0.060 0.000 0.818 39 A HN 0.601 nan 8.150 nan 0.000 0.443 40 T N -0.216 114.396 114.554 0.097 0.000 2.720 40 T HA -0.153 4.199 4.350 0.004 0.000 0.268 40 T C 1.711 176.512 174.700 0.168 0.000 1.037 40 T CA 1.673 63.829 62.100 0.094 0.000 1.144 40 T CB -0.395 68.329 68.868 -0.240 0.000 0.864 40 T HN 0.522 nan 8.240 nan 0.000 0.444 41 D N 0.709 121.212 120.400 0.172 0.000 2.178 41 D HA -0.028 4.614 4.640 0.004 0.000 0.202 41 D C 2.324 178.679 176.300 0.092 0.000 0.974 41 D CA 0.814 54.930 54.000 0.193 0.000 0.841 41 D CB -0.063 40.808 40.800 0.119 0.000 0.953 41 D HN 0.276 nan 8.370 nan 0.000 0.478 42 R N -0.601 119.919 120.500 0.033 0.000 2.148 42 R HA -0.035 4.308 4.340 0.004 0.000 0.227 42 R C 2.455 178.738 176.300 -0.029 0.000 1.103 42 R CA 0.713 56.791 56.100 -0.037 0.000 0.983 42 R CB -0.342 29.938 30.300 -0.033 0.000 0.874 42 R HN 0.282 nan 8.270 nan 0.000 0.451 43 c N -0.481 118.142 118.600 0.039 0.000 2.425 43 c HA -0.109 4.463 4.570 0.004 0.000 0.277 43 c C 2.707 176.766 174.090 -0.051 0.000 1.280 43 c CA 0.274 56.595 56.329 -0.013 0.000 1.744 43 c CB -0.652 41.882 42.510 0.040 0.000 1.989 43 c HN 0.606 nan 8.230 nan 0.000 0.491 44 c N -0.207 118.433 118.600 0.067 0.000 2.468 44 c HA 0.021 4.593 4.570 0.004 0.000 0.277 44 c C 2.680 176.740 174.090 -0.051 0.000 1.400 44 c CA 0.459 56.816 56.329 0.046 0.000 1.770 44 c CB -1.255 41.391 42.510 0.226 0.000 1.905 44 c HN 0.532 nan 8.230 nan 0.000 0.519 45 V N 1.989 121.829 119.914 -0.123 0.000 2.295 45 V HA -0.215 3.907 4.120 0.004 0.000 0.246 45 V C 2.815 178.816 176.094 -0.155 0.000 1.049 45 V CA 2.718 64.874 62.300 -0.239 0.000 1.024 45 V CB -1.287 30.325 31.823 -0.351 0.000 0.648 45 V HN 0.767 nan 8.190 nan 0.000 0.447 46 T N -1.638 112.834 114.554 -0.136 0.000 2.788 46 T HA -0.333 4.019 4.350 0.004 0.000 0.268 46 T C 1.844 176.460 174.700 -0.141 0.000 1.044 46 T CA 1.941 63.969 62.100 -0.121 0.000 1.139 46 T CB -0.408 68.394 68.868 -0.110 0.000 0.867 46 T HN 0.534 nan 8.240 nan 0.000 0.454 47 Q N 0.850 120.532 119.800 -0.197 0.000 2.050 47 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 47 Q C 1.837 177.633 176.000 -0.341 0.000 0.980 47 Q CA 1.953 57.575 55.803 -0.301 0.000 0.840 47 Q CB -0.257 28.218 28.738 -0.438 0.000 0.898 47 Q HN 0.484 nan 8.270 nan 0.000 0.424 48 D N -0.254 119.981 120.400 -0.276 0.000 2.178 48 D HA -0.135 4.508 4.640 0.004 0.000 0.201 48 D C 1.887 178.151 176.300 -0.060 0.000 0.980 48 D CA 0.939 54.823 54.000 -0.193 0.000 0.842 48 D CB -0.363 40.392 40.800 -0.076 0.000 0.948 48 D HN 0.333 nan 8.370 nan 0.000 0.472 49 c N -0.077 118.487 118.600 -0.060 0.000 2.440 49 c HA -0.106 4.466 4.570 0.004 0.000 0.278 49 c C 3.012 177.104 174.090 0.003 0.000 1.295 49 c CA 0.027 56.341 56.329 -0.025 0.000 1.738 49 c CB -0.905 41.578 42.510 -0.044 0.000 1.987 49 c HN 0.479 nan 8.230 nan 0.000 0.492 50 c N -0.317 118.285 118.600 0.003 0.000 2.446 50 c HA -0.110 4.462 4.570 0.004 0.000 0.277 50 c C 2.591 176.763 174.090 0.137 0.000 1.275 50 c CA 0.967 57.322 56.329 0.044 0.000 1.727 50 c CB -1.434 41.092 42.510 0.027 0.000 2.010 50 c HN 0.651 nan 8.230 nan 0.000 0.486 51 Y N 1.281 121.527 120.300 -0.090 0.000 2.181 51 Y HA -0.099 4.453 4.550 0.003 0.000 0.288 51 Y C 2.507 178.375 175.900 -0.053 0.000 1.146 51 Y CA 1.770 59.823 58.100 -0.079 0.000 1.164 51 Y CB -0.870 37.539 38.460 -0.084 0.000 0.982 51 Y HN 0.407 nan 8.280 nan 0.000 0.515 52 K N 0.335 120.812 120.400 0.128 0.000 2.032 52 K HA -0.279 4.043 4.320 0.004 0.000 0.209 52 K C 2.343 178.960 176.600 0.029 0.000 1.048 52 K CA 1.716 58.040 56.287 0.062 0.000 0.927 52 K CB -0.115 32.410 32.500 0.041 0.000 0.712 52 K HN 0.059 nan 8.250 nan 0.000 0.441 53 R N 0.763 121.276 120.500 0.022 0.000 2.133 53 R HA -0.184 4.158 4.340 0.004 0.000 0.245 53 R C 2.265 178.559 176.300 -0.010 0.000 1.137 53 R CA 2.081 58.182 56.100 0.002 0.000 0.947 53 R CB -0.578 29.719 30.300 -0.004 0.000 0.865 53 R HN 0.258 nan 8.270 nan 0.000 0.437 54 L N -0.051 121.160 121.223 -0.020 0.000 2.012 54 L HA -0.208 4.134 4.340 0.004 0.000 0.210 54 L C 2.420 179.267 176.870 -0.038 0.000 1.073 54 L CA 1.886 56.697 54.840 -0.049 0.000 0.748 54 L CB -0.493 41.502 42.059 -0.106 0.000 0.891 54 L HN 0.379 nan 8.230 nan 0.000 0.431 55 E N -0.054 120.130 120.200 -0.026 0.000 2.110 55 E HA -0.258 4.095 4.350 0.004 0.000 0.193 55 E C 2.129 178.725 176.600 -0.007 0.000 0.988 55 E CA 1.075 57.466 56.400 -0.016 0.000 0.804 55 E CB -0.038 29.664 29.700 0.004 0.000 0.745 55 E HN 0.352 nan 8.360 nan 0.000 0.458 56 K N 0.456 120.854 120.400 -0.003 0.000 2.280 56 K HA -0.059 4.264 4.320 0.004 0.000 0.202 56 K C 1.966 178.563 176.600 -0.005 0.000 1.047 56 K CA 0.608 56.894 56.287 -0.001 0.000 0.942 56 K CB 0.118 32.618 32.500 0.000 0.000 0.739 56 K HN -0.054 nan 8.250 nan 0.000 0.457 57 R N -1.115 119.378 120.500 -0.011 0.000 2.297 57 R HA -0.005 4.337 4.340 0.004 0.000 0.197 57 R C 0.987 177.280 176.300 -0.012 0.000 0.943 57 R CA 0.802 56.894 56.100 -0.013 0.000 1.038 57 R CB 0.581 30.869 30.300 -0.019 0.000 0.957 57 R HN 0.439 nan 8.270 nan 0.000 0.484 58 G N 0.276 109.069 108.800 -0.011 0.000 2.232 58 G HA2 -0.269 3.693 3.960 0.004 0.000 0.226 58 G HA3 -0.269 3.693 3.960 0.004 0.000 0.226 58 G C 0.495 175.388 174.900 -0.012 0.000 0.996 58 G CA -0.027 45.068 45.100 -0.008 0.000 0.626 58 G HN 0.328 nan 8.290 nan 0.000 0.509 59 c N 1.152 119.737 118.600 -0.025 0.000 2.758 59 c HA 0.568 5.141 4.570 0.004 0.000 0.371 59 c C 1.443 175.509 174.090 -0.040 0.000 1.342 59 c CA 0.554 56.862 56.329 -0.035 0.000 2.257 59 c CB 0.458 42.935 42.510 -0.055 0.000 2.621 59 c HN 1.153 nan 8.230 nan 0.000 0.730 60 G N -0.124 108.650 108.800 -0.044 0.000 2.557 60 G HA2 0.503 4.465 3.960 0.004 0.000 0.310 60 G HA3 0.503 4.465 3.960 0.004 0.000 0.310 60 G C 0.406 175.243 174.900 -0.105 0.000 1.328 60 G CA 0.184 45.255 45.100 -0.047 0.000 0.945 60 G HN 0.896 nan 8.290 nan 0.000 0.494 61 T N -0.645 113.808 114.554 -0.168 0.000 3.069 61 T HA 0.167 4.519 4.350 0.004 0.000 0.252 61 T C 1.604 176.153 174.700 -0.253 0.000 1.053 61 T CA -0.014 61.890 62.100 -0.327 0.000 0.964 61 T CB 0.212 68.743 68.868 -0.562 0.000 1.005 61 T HN 0.276 nan 8.240 nan 0.000 0.532 62 K N 1.433 121.710 120.400 -0.204 0.000 1.992 62 K HA 0.170 4.492 4.320 0.004 0.000 0.210 62 K C 0.938 177.213 176.600 -0.541 0.000 1.036 62 K CA 1.071 57.126 56.287 -0.387 0.000 0.946 62 K CB -0.552 31.699 32.500 -0.414 0.000 0.742 62 K HN 0.443 nan 8.250 nan 0.000 0.442 63 F N 0.735 120.675 119.950 -0.017 0.000 2.653 63 F HA 0.219 4.747 4.527 0.002 0.000 0.304 63 F C 0.491 176.270 175.800 -0.036 0.000 1.092 63 F CA -0.787 57.199 58.000 -0.023 0.000 1.279 63 F CB -0.066 38.926 39.000 -0.014 0.000 1.044 63 F HN -0.105 nan 8.300 nan 0.000 0.564 64 L N 2.025 123.294 121.223 0.076 0.000 2.456 64 L HA 0.199 4.541 4.340 0.004 0.000 0.277 64 L C 0.819 177.702 176.870 0.021 0.000 1.124 64 L CA -0.289 54.579 54.840 0.047 0.000 0.880 64 L CB -0.201 41.868 42.059 0.017 0.000 1.192 64 L HN 0.190 nan 8.230 nan 0.000 0.463 65 S N 4.504 120.208 115.700 0.008 0.000 2.614 65 S HA 0.611 5.083 4.470 0.004 0.000 0.265 65 S C -0.543 174.057 174.600 0.001 0.000 1.303 65 S CA -0.243 57.905 58.200 -0.086 0.000 1.000 65 S CB 1.063 64.235 63.200 -0.047 0.000 0.935 65 S HN 0.612 nan 8.310 nan 0.000 0.551 66 Y N -2.166 118.179 120.300 0.074 0.000 2.670 66 Y HA 0.737 5.289 4.550 0.004 0.000 0.334 66 Y C -1.001 174.980 175.900 0.134 0.000 1.185 66 Y CA -1.507 56.642 58.100 0.082 0.000 1.053 66 Y CB 0.843 39.342 38.460 0.065 0.000 1.298 66 Y HN 0.641 nan 8.280 nan 0.000 0.459 67 K N 2.183 122.825 120.400 0.403 0.000 2.244 67 K HA 0.584 4.907 4.320 0.004 0.000 0.260 67 K C -1.852 174.979 176.600 0.385 0.000 0.951 67 K CA -0.528 55.926 56.287 0.279 0.000 0.826 67 K CB 1.262 33.836 32.500 0.125 0.000 1.108 67 K HN 0.814 nan 8.250 nan 0.000 0.433 68 F N -0.403 119.654 119.950 0.178 0.000 2.662 68 F HA 0.624 5.153 4.527 0.004 0.000 0.312 68 F C -0.894 174.958 175.800 0.088 0.000 1.113 68 F CA -0.819 57.258 58.000 0.129 0.000 0.951 68 F CB 1.262 40.363 39.000 0.167 0.000 1.344 68 F HN 0.412 nan 8.300 nan 0.000 0.462 69 S N 1.026 116.773 115.700 0.078 0.000 2.697 69 S HA 0.773 5.246 4.470 0.004 0.000 0.289 69 S C -1.796 172.896 174.600 0.153 0.000 1.149 69 S CA -0.778 57.389 58.200 -0.054 0.000 0.850 69 S CB 2.177 65.359 63.200 -0.029 0.000 1.151 69 S HN 1.241 nan 8.310 nan 0.000 0.491 70 N N -0.639 118.113 118.700 0.086 0.000 2.329 70 N HA 0.492 5.234 4.740 0.004 0.000 0.282 70 N C -1.880 173.667 175.510 0.062 0.000 1.198 70 N CA -0.635 52.487 53.050 0.120 0.000 0.790 70 N CB 2.027 40.613 38.487 0.166 0.000 1.579 70 N HN 0.900 nan 8.380 nan 0.000 0.475 71 S N -0.247 115.487 115.700 0.057 0.000 2.774 71 S HA 0.664 5.136 4.470 0.004 0.000 0.297 71 S C 0.669 175.290 174.600 0.036 0.000 1.143 71 S CA 0.115 58.336 58.200 0.036 0.000 1.090 71 S CB 0.675 63.892 63.200 0.029 0.000 1.019 71 S HN 1.423 nan 8.310 nan 0.000 0.482 72 G N 3.421 112.240 108.800 0.032 0.000 2.550 72 G HA2 -0.324 3.638 3.960 0.004 0.000 0.277 72 G HA3 -0.324 3.638 3.960 0.004 0.000 0.277 72 G C 0.808 175.731 174.900 0.038 0.000 1.190 72 G CA 0.425 45.543 45.100 0.029 0.000 0.971 72 G HN 2.037 nan 8.290 nan 0.000 0.559 73 S N -0.199 115.520 115.700 0.031 0.000 2.605 73 S HA 0.412 4.885 4.470 0.004 0.000 0.217 73 S C 0.891 175.512 174.600 0.035 0.000 0.958 73 S CA 1.054 59.274 58.200 0.033 0.000 0.919 73 S CB 0.423 63.636 63.200 0.021 0.000 0.780 73 S HN 0.817 nan 8.310 nan 0.000 0.507 74 R N 1.796 122.319 120.500 0.039 0.000 2.265 74 R HA 0.559 4.901 4.340 0.004 0.000 0.314 74 R C -0.913 175.427 176.300 0.066 0.000 1.053 74 R CA -0.518 55.605 56.100 0.038 0.000 0.931 74 R CB 0.039 30.357 30.300 0.030 0.000 1.024 74 R HN 0.362 nan 8.270 nan 0.000 0.457 75 I N 2.548 123.154 120.570 0.060 0.000 2.392 75 I HA 0.305 4.478 4.170 0.004 0.000 0.295 75 I C 0.072 176.240 176.117 0.085 0.000 0.985 75 I CA -0.580 60.783 61.300 0.106 0.000 1.221 75 I CB 2.120 40.140 38.000 0.033 0.000 1.366 75 I HN 0.528 nan 8.210 nan 0.000 0.467 76 T N 5.454 120.094 114.554 0.144 0.000 2.881 76 T HA 0.381 4.733 4.350 0.004 0.000 0.291 76 T C -0.767 174.014 174.700 0.135 0.000 0.990 76 T CA -0.378 61.779 62.100 0.096 0.000 0.976 76 T CB 0.416 69.327 68.868 0.072 0.000 0.970 76 T HN 0.620 nan 8.240 nan 0.000 0.438 77 c N 4.910 123.551 118.600 0.068 0.000 2.514 77 c HA 0.762 5.334 4.570 0.004 0.000 0.392 77 c C 1.488 175.615 174.090 0.062 0.000 1.294 77 c CA -0.666 55.703 56.329 0.067 0.000 1.957 77 c CB -0.871 41.611 42.510 -0.045 0.000 2.541 77 c HN 1.069 nan 8.230 nan 0.000 0.569 78 A N 4.111 126.987 122.820 0.092 0.000 2.366 78 A HA 0.297 4.619 4.320 0.004 0.000 0.250 78 A C 0.192 177.800 177.584 0.039 0.000 1.099 78 A CA -0.122 51.952 52.037 0.062 0.000 0.794 78 A CB 0.248 19.290 19.000 0.070 0.000 1.056 78 A HN 0.872 nan 8.150 nan 0.000 0.499 79 K N 1.305 121.721 120.400 0.028 0.000 2.284 79 K HA 0.288 4.610 4.320 0.004 0.000 0.287 79 K C -0.046 176.567 176.600 0.021 0.000 1.081 79 K CA -0.034 56.263 56.287 0.017 0.000 0.910 79 K CB 0.438 32.945 32.500 0.011 0.000 1.088 79 K HN 0.821 nan 8.250 nan 0.000 0.478 80 Q N 0.689 120.501 119.800 0.020 0.000 2.893 80 Q HA 0.192 4.534 4.340 0.004 0.000 0.331 80 Q C -1.226 174.782 176.000 0.014 0.000 0.893 80 Q CA -1.158 54.659 55.803 0.024 0.000 0.783 80 Q CB 0.546 29.310 28.738 0.044 0.000 1.440 80 Q HN 0.528 nan 8.270 nan 0.000 0.508 81 D N 0.181 120.590 120.400 0.016 0.000 2.449 81 D HA -0.049 4.593 4.640 0.004 0.000 0.236 81 D C 0.759 177.058 176.300 -0.001 0.000 1.149 81 D CA 0.614 54.619 54.000 0.007 0.000 0.878 81 D CB 1.124 41.929 40.800 0.010 0.000 1.198 81 D HN 0.582 nan 8.370 nan 0.000 0.446 82 S N 1.900 117.595 115.700 -0.009 0.000 2.378 82 S HA -0.294 4.178 4.470 0.004 0.000 0.229 82 S C 1.920 176.502 174.600 -0.029 0.000 1.052 82 S CA 1.506 59.694 58.200 -0.020 0.000 1.084 82 S CB -0.597 62.592 63.200 -0.020 0.000 0.950 82 S HN 0.747 nan 8.310 nan 0.000 0.440 83 c N 1.246 119.831 118.600 -0.024 0.000 2.413 83 c HA -0.004 4.568 4.570 0.004 0.000 0.276 83 c C 2.799 176.868 174.090 -0.035 0.000 1.236 83 c CA 0.928 57.236 56.329 -0.036 0.000 1.735 83 c CB -1.457 41.037 42.510 -0.026 0.000 2.031 83 c HN 0.620 nan 8.230 nan 0.000 0.474 84 R N 0.292 120.793 120.500 0.002 0.000 2.075 84 R HA -0.108 4.235 4.340 0.004 0.000 0.232 84 R C 2.509 178.804 176.300 -0.008 0.000 1.126 84 R CA 1.534 57.664 56.100 0.049 0.000 0.963 84 R CB -0.571 29.786 30.300 0.095 0.000 0.858 84 R HN 0.512 nan 8.270 nan 0.000 0.435 85 S N 0.522 116.203 115.700 -0.032 0.000 2.356 85 S HA -0.146 4.326 4.470 0.004 0.000 0.223 85 S C 1.945 176.466 174.600 -0.132 0.000 1.032 85 S CA 1.091 59.248 58.200 -0.072 0.000 1.005 85 S CB 0.040 63.216 63.200 -0.041 0.000 0.867 85 S HN 0.231 nan 8.310 nan 0.000 0.449 86 Q N 0.425 120.160 119.800 -0.109 0.000 2.124 86 Q HA -0.044 4.298 4.340 0.004 0.000 0.202 86 Q C 2.205 178.100 176.000 -0.175 0.000 0.977 86 Q CA 0.896 56.626 55.803 -0.122 0.000 0.850 86 Q CB -0.737 27.947 28.738 -0.089 0.000 0.901 86 Q HN 0.529 nan 8.270 nan 0.000 0.429 87 L N 0.407 121.509 121.223 -0.202 0.000 2.056 87 L HA -0.119 4.223 4.340 0.004 0.000 0.207 87 L C 2.478 179.091 176.870 -0.429 0.000 1.078 87 L CA 1.656 56.337 54.840 -0.266 0.000 0.749 87 L CB -1.014 40.939 42.059 -0.177 0.000 0.901 87 L HN 0.317 nan 8.230 nan 0.000 0.433 88 c N -0.033 118.141 118.600 -0.709 0.000 2.413 88 c HA -0.142 4.430 4.570 0.004 0.000 0.276 88 c C 2.711 176.474 174.090 -0.546 0.000 1.248 88 c CA 1.055 56.694 56.329 -1.150 0.000 1.742 88 c CB -0.895 41.055 42.510 -0.933 0.000 2.017 88 c HN 0.611 nan 8.230 nan 0.000 0.481 89 E N -0.170 119.831 120.200 -0.332 0.000 2.106 89 E HA -0.155 4.197 4.350 0.004 0.000 0.192 89 E C 2.290 178.778 176.600 -0.187 0.000 0.984 89 E CA 1.480 57.752 56.400 -0.213 0.000 0.806 89 E CB -0.668 28.944 29.700 -0.148 0.000 0.750 89 E HN 0.770 nan 8.360 nan 0.000 0.458 90 c N 1.303 119.798 118.600 -0.175 0.000 2.432 90 c HA -0.129 4.444 4.570 0.004 0.000 0.277 90 c C 2.298 176.286 174.090 -0.171 0.000 1.249 90 c CA 0.714 56.976 56.329 -0.112 0.000 1.725 90 c CB -0.748 41.777 42.510 0.026 0.000 2.028 90 c HN 0.391 nan 8.230 nan 0.000 0.477 91 D N 0.492 120.766 120.400 -0.209 0.000 2.117 91 D HA -0.117 4.525 4.640 0.004 0.000 0.198 91 D C 2.145 178.370 176.300 -0.125 0.000 0.982 91 D CA 1.041 54.898 54.000 -0.239 0.000 0.828 91 D CB -0.492 40.247 40.800 -0.101 0.000 0.967 91 D HN 0.545 nan 8.370 nan 0.000 0.464 92 K N 0.835 121.120 120.400 -0.191 0.000 2.032 92 K HA -0.157 4.165 4.320 0.004 0.000 0.209 92 K C 1.992 178.508 176.600 -0.140 0.000 1.048 92 K CA 1.569 57.754 56.287 -0.170 0.000 0.927 92 K CB -0.114 32.278 32.500 -0.180 0.000 0.712 92 K HN 0.035 nan 8.250 nan 0.000 0.441 93 A N 0.985 123.714 122.820 -0.151 0.000 1.902 93 A HA -0.096 4.226 4.320 0.004 0.000 0.217 93 A C 2.362 179.827 177.584 -0.199 0.000 1.181 93 A CA 1.921 53.870 52.037 -0.148 0.000 0.623 93 A CB -0.868 18.050 19.000 -0.136 0.000 0.818 93 A HN 0.541 nan 8.150 nan 0.000 0.443 94 A N -0.131 122.537 122.820 -0.254 0.000 1.877 94 A HA 0.170 4.492 4.320 0.004 0.000 0.216 94 A C 2.533 179.757 177.584 -0.600 0.000 1.186 94 A CA 2.145 53.922 52.037 -0.432 0.000 0.620 94 A CB -1.107 17.626 19.000 -0.445 0.000 0.822 94 A HN 1.086 nan 8.150 nan 0.000 0.443 95 A N -1.178 121.483 122.820 -0.265 0.000 1.933 95 A HA -0.088 4.234 4.320 0.004 0.000 0.218 95 A C 2.298 179.786 177.584 -0.160 0.000 1.175 95 A CA 2.320 54.221 52.037 -0.227 0.000 0.628 95 A CB -1.230 17.725 19.000 -0.076 0.000 0.814 95 A HN 0.431 nan 8.150 nan 0.000 0.444 96 T N -1.212 113.261 114.554 -0.135 0.000 2.777 96 T HA -0.178 4.174 4.350 0.004 0.000 0.266 96 T C 1.955 176.616 174.700 -0.066 0.000 1.040 96 T CA 1.382 63.435 62.100 -0.078 0.000 1.141 96 T CB -0.731 68.094 68.868 -0.071 0.000 0.868 96 T HN 0.627 nan 8.240 nan 0.000 0.444 97 c N 0.988 119.513 118.600 -0.125 0.000 2.413 97 c HA -0.096 4.476 4.570 0.004 0.000 0.276 97 c C 2.334 176.456 174.090 0.053 0.000 1.248 97 c CA 0.387 56.671 56.329 -0.074 0.000 1.742 97 c CB -1.759 40.663 42.510 -0.147 0.000 2.017 97 c HN 0.460 nan 8.230 nan 0.000 0.481 98 F N 1.833 121.717 119.950 -0.110 0.000 2.069 98 F HA -0.034 4.495 4.527 0.003 0.000 0.298 98 F C 2.656 178.412 175.800 -0.074 0.000 1.113 98 F CA 1.388 59.291 58.000 -0.161 0.000 1.214 98 F CB -1.644 37.070 39.000 -0.477 0.000 0.978 98 F HN 0.298 nan 8.300 nan 0.000 0.474 99 A N 0.061 122.957 122.820 0.126 0.000 1.902 99 A HA -0.202 4.120 4.320 0.004 0.000 0.217 99 A C 2.278 179.900 177.584 0.062 0.000 1.181 99 A CA 1.524 53.602 52.037 0.068 0.000 0.623 99 A CB -0.737 18.281 19.000 0.029 0.000 0.818 99 A HN 0.346 nan 8.150 nan 0.000 0.443 100 R N -0.299 120.233 120.500 0.053 0.000 2.316 100 R HA 0.035 4.377 4.340 0.004 0.000 0.202 100 R C 0.211 176.547 176.300 0.059 0.000 1.029 100 R CA 0.858 56.983 56.100 0.042 0.000 1.018 100 R CB -0.055 30.258 30.300 0.022 0.000 0.888 100 R HN 0.473 nan 8.270 nan 0.000 0.471 101 N N 0.167 118.922 118.700 0.091 0.000 2.238 101 N HA 0.005 4.747 4.740 0.004 0.000 0.235 101 N C 0.538 176.125 175.510 0.127 0.000 1.209 101 N CA 0.002 53.112 53.050 0.101 0.000 0.879 101 N CB 0.839 39.394 38.487 0.112 0.000 1.136 101 N HN 0.128 nan 8.380 nan 0.000 0.517 102 K N 0.864 121.333 120.400 0.116 0.000 2.209 102 K HA -0.029 4.293 4.320 0.004 0.000 0.204 102 K C 1.195 177.862 176.600 0.112 0.000 1.048 102 K CA 1.152 57.511 56.287 0.119 0.000 0.940 102 K CB 0.233 32.767 32.500 0.058 0.000 0.729 102 K HN -0.038 nan 8.250 nan 0.000 0.451 103 T N -0.004 114.602 114.554 0.086 0.000 2.833 103 T HA -0.115 4.237 4.350 0.004 0.000 0.269 103 T C 1.588 176.345 174.700 0.095 0.000 1.054 103 T CA 1.828 63.972 62.100 0.074 0.000 1.135 103 T CB -0.201 68.700 68.868 0.054 0.000 0.869 103 T HN 0.501 nan 8.240 nan 0.000 0.466 104 T N -1.444 113.180 114.554 0.116 0.000 3.105 104 T HA 0.202 4.554 4.350 0.004 0.000 0.253 104 T C 0.348 175.150 174.700 0.169 0.000 1.047 104 T CA -0.665 61.509 62.100 0.122 0.000 0.944 104 T CB -0.648 68.282 68.868 0.103 0.000 1.016 104 T HN 0.330 nan 8.240 nan 0.000 0.544 105 Y N 3.205 123.539 120.300 0.057 0.000 2.721 105 Y HA 0.341 4.893 4.550 0.004 0.000 0.329 105 Y C -0.014 175.942 175.900 0.093 0.000 1.211 105 Y CA -0.537 57.600 58.100 0.062 0.000 1.512 105 Y CB 0.197 38.630 38.460 -0.044 0.000 1.249 105 Y HN 0.172 nan 8.280 nan 0.000 0.549 106 N N 5.464 124.102 118.700 -0.104 0.000 2.399 106 N HA 0.108 4.850 4.740 0.004 0.000 0.284 106 N C 0.181 175.517 175.510 -0.290 0.000 1.025 106 N CA -0.591 52.388 53.050 -0.119 0.000 0.885 106 N CB 1.411 39.776 38.487 -0.204 0.000 1.339 106 N HN 0.849 nan 8.380 nan 0.000 0.487 107 K N 2.637 122.973 120.400 -0.107 0.000 2.442 107 K HA -0.094 4.228 4.320 0.004 0.000 0.198 107 K C 1.216 177.675 176.600 -0.234 0.000 1.044 107 K CA 1.008 57.226 56.287 -0.115 0.000 0.948 107 K CB 0.249 32.754 32.500 0.008 0.000 0.762 107 K HN 0.390 nan 8.250 nan 0.000 0.472 108 K N 0.126 120.318 120.400 -0.348 0.000 2.280 108 K HA -0.144 4.178 4.320 0.004 0.000 0.202 108 K C 0.391 176.765 176.600 -0.376 0.000 1.047 108 K CA 1.046 57.100 56.287 -0.388 0.000 0.942 108 K CB 0.055 32.211 32.500 -0.574 0.000 0.739 108 K HN 0.295 nan 8.250 nan 0.000 0.457 109 Y N 0.076 120.136 120.300 -0.401 0.000 2.481 109 Y HA 0.165 4.717 4.550 0.004 0.000 0.247 109 Y C 1.915 177.341 175.900 -0.790 0.000 1.151 109 Y CA -0.468 57.248 58.100 -0.639 0.000 1.238 109 Y CB -0.136 37.656 38.460 -1.112 0.000 1.179 109 Y HN 0.110 nan 8.280 nan 0.000 0.524 110 Q N -0.011 119.487 119.800 -0.503 0.000 2.045 110 Q HA -0.210 4.132 4.340 0.004 0.000 0.206 110 Q C -0.135 175.645 176.000 -0.367 0.000 0.991 110 Q CA 1.819 57.344 55.803 -0.464 0.000 0.851 110 Q CB -0.043 28.358 28.738 -0.561 0.000 0.911 110 Q HN 0.461 nan 8.270 nan 0.000 0.418 111 Y N -0.596 119.738 120.300 0.057 0.000 2.602 111 Y HA 0.220 4.773 4.550 0.004 0.000 0.373 111 Y C -1.286 174.630 175.900 0.027 0.000 0.960 111 Y CA -1.037 57.104 58.100 0.068 0.000 1.281 111 Y CB -0.045 38.410 38.460 -0.008 0.000 1.308 111 Y HN 0.096 nan 8.280 nan 0.000 0.595 112 Y N 1.798 122.126 120.300 0.046 0.000 2.393 112 Y HA 0.331 4.883 4.550 0.004 0.000 0.338 112 Y C 0.702 176.587 175.900 -0.025 0.000 1.029 112 Y CA -0.950 57.143 58.100 -0.011 0.000 1.239 112 Y CB 0.697 39.133 38.460 -0.041 0.000 1.170 112 Y HN 0.303 nan 8.280 nan 0.000 0.515 113 S N 3.609 118.998 115.700 -0.519 0.000 2.545 113 S HA 0.121 4.594 4.470 0.004 0.000 0.275 113 S C 0.783 175.180 174.600 -0.338 0.000 1.299 113 S CA -0.830 57.152 58.200 -0.364 0.000 1.048 113 S CB 0.951 63.881 63.200 -0.451 0.000 0.938 113 S HN 0.801 nan 8.310 nan 0.000 0.496 114 N N 2.100 120.749 118.700 -0.085 0.000 2.396 114 N HA -0.191 4.551 4.740 0.004 0.000 0.191 114 N C 1.376 176.876 175.510 -0.016 0.000 1.015 114 N CA 1.399 54.440 53.050 -0.015 0.000 0.893 114 N CB -0.368 38.120 38.487 0.002 0.000 0.956 114 N HN 0.832 nan 8.380 nan 0.000 0.445 115 K N 0.078 120.418 120.400 -0.100 0.000 2.148 115 K HA -0.082 4.240 4.320 0.004 0.000 0.204 115 K C 1.197 177.859 176.600 0.104 0.000 1.050 115 K CA 1.139 57.409 56.287 -0.029 0.000 0.942 115 K CB -0.079 32.373 32.500 -0.081 0.000 0.724 115 K HN 0.506 nan 8.250 nan 0.000 0.446 116 H N -0.832 118.185 119.070 -0.088 0.000 2.548 116 H HA 0.063 4.621 4.556 0.003 0.000 0.268 116 H C 0.475 175.882 175.328 0.133 0.000 0.975 116 H CA -0.621 55.424 56.048 -0.005 0.000 1.195 116 H CB 0.163 29.871 29.762 -0.090 0.000 1.397 116 H HN 0.176 nan 8.280 nan 0.000 0.572 117 c N 2.181 120.943 118.600 0.269 0.000 2.703 117 c HA 0.213 4.785 4.570 0.004 0.000 0.411 117 c C 0.837 174.994 174.090 0.111 0.000 1.290 117 c CA -0.333 56.112 56.329 0.194 0.000 2.054 117 c CB 0.102 42.685 42.510 0.121 0.000 2.732 117 c HN 0.481 nan 8.230 nan 0.000 0.650 118 R N 0.643 121.193 120.500 0.082 0.000 2.799 118 R HA 0.671 5.013 4.340 0.004 0.000 0.270 118 R C 0.154 176.483 176.300 0.047 0.000 1.010 118 R CA 0.385 56.519 56.100 0.056 0.000 0.916 118 R CB 1.320 31.649 30.300 0.048 0.000 1.228 118 R HN 1.226 nan 8.270 nan 0.000 0.469 119 G N 0.813 109.636 108.800 0.038 0.000 2.782 119 G HA2 -0.269 3.694 3.960 0.004 0.000 0.228 119 G HA3 -0.269 3.694 3.960 0.004 0.000 0.228 119 G C -0.428 174.498 174.900 0.043 0.000 1.372 119 G CA -0.135 44.986 45.100 0.035 0.000 0.862 119 G HN 0.840 nan 8.290 nan 0.000 0.547 120 S N -1.619 114.105 115.700 0.040 0.000 2.722 120 S HA 0.786 5.258 4.470 0.004 0.000 0.292 120 S C 0.552 175.189 174.600 0.060 0.000 1.135 120 S CA 0.617 58.845 58.200 0.046 0.000 1.003 120 S CB 1.836 65.054 63.200 0.031 0.000 1.067 120 S HN 1.962 nan 8.310 nan 0.000 0.546 121 T N 0.578 115.173 114.554 0.069 0.000 2.828 121 T HA 0.415 4.767 4.350 0.004 0.000 0.290 121 T C -2.119 172.588 174.700 0.012 0.000 1.019 121 T CA -1.558 60.582 62.100 0.067 0.000 1.031 121 T CB -0.064 68.856 68.868 0.087 0.000 1.001 121 T HN 0.561 nan 8.240 nan 0.000 0.531 122 P HA 0.316 nan 4.420 nan 0.000 0.249 122 P C -0.362 176.921 177.300 -0.028 0.000 1.583 122 P CA -0.401 62.683 63.100 -0.027 0.000 0.988 122 P CB -0.332 31.342 31.700 -0.043 0.000 1.530 123 R N -0.922 119.566 120.500 -0.020 0.000 1.299 123 R HA -0.179 4.163 4.340 0.004 0.000 0.403 123 R C -0.172 176.109 176.300 -0.031 0.000 1.341 123 R CA 0.226 56.315 56.100 -0.019 0.000 1.321 123 R CB -1.542 28.751 30.300 -0.012 0.000 3.692 123 R HN 0.219 nan 8.270 nan 0.000 0.479 124 c N 0.000 118.586 118.600 -0.023 0.000 2.653 124 c HA 0.000 4.572 4.570 0.004 0.000 0.325 124 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 124 c CB 0.000 42.497 42.510 -0.021 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568