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 2osn_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLQQFKNMIQ cAGTRTWTAY INYGcYcGKG GSGTPVDKLD RccYTHDHcY DATA SEQUENCE NQADSIPGcN PNIKTYSYTc TQPNITcTRT ADAcAKFLcD cDRTAAIcFA DATA SEQUENCE SAPYNINNIM ISASNScQ 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.526 175.510 0.027 0.000 1.280 3 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 3 N CB 0.000 38.384 38.487 -0.172 0.000 1.341 4 L N 1.794 123.052 121.223 0.058 0.000 2.141 4 L HA 0.115 4.455 4.340 -0.001 0.000 0.209 4 L C 2.308 179.193 176.870 0.025 0.000 1.094 4 L CA 1.776 56.697 54.840 0.135 0.000 0.763 4 L CB -0.450 41.667 42.059 0.096 0.000 0.908 4 L HN 0.732 nan 8.230 nan 0.000 0.437 5 Q N -0.836 118.933 119.800 -0.051 0.000 2.167 5 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 5 Q C 2.002 177.982 176.000 -0.033 0.000 0.970 5 Q CA 1.437 57.185 55.803 -0.092 0.000 0.855 5 Q CB 0.131 28.824 28.738 -0.074 0.000 0.911 5 Q HN 0.663 nan 8.270 nan 0.000 0.438 6 Q N -0.923 118.870 119.800 -0.011 0.000 2.123 6 Q HA -0.114 4.225 4.340 -0.001 0.000 0.199 6 Q C 1.816 177.838 176.000 0.037 0.000 0.966 6 Q CA 0.920 56.725 55.803 0.004 0.000 0.845 6 Q CB -0.121 28.490 28.738 -0.213 0.000 0.907 6 Q HN 0.260 nan 8.270 nan 0.000 0.439 7 F N 2.121 122.049 119.950 -0.036 0.000 2.113 7 F HA -0.130 4.397 4.527 -0.001 0.000 0.297 7 F C 1.783 177.559 175.800 -0.039 0.000 1.103 7 F CA 1.372 59.357 58.000 -0.026 0.000 1.248 7 F CB -0.092 38.946 39.000 0.063 0.000 0.999 7 F HN -0.156 nan 8.300 nan 0.000 0.475 8 K N 0.127 120.410 120.400 -0.195 0.000 2.074 8 K HA -0.251 4.069 4.320 -0.001 0.000 0.209 8 K C 1.810 178.364 176.600 -0.078 0.000 1.048 8 K CA 2.171 58.294 56.287 -0.273 0.000 0.926 8 K CB -0.458 31.740 32.500 -0.503 0.000 0.713 8 K HN 0.367 nan 8.250 nan 0.000 0.444 9 N N 0.125 118.819 118.700 -0.010 0.000 2.216 9 N HA -0.022 4.717 4.740 -0.001 0.000 0.183 9 N C 1.779 177.347 175.510 0.097 0.000 1.017 9 N CA 0.833 53.936 53.050 0.089 0.000 0.861 9 N CB 0.063 38.656 38.487 0.177 0.000 0.986 9 N HN 0.095 nan 8.380 nan 0.000 0.428 10 M N 0.339 119.956 119.600 0.028 0.000 2.080 10 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 10 M C 1.821 178.119 176.300 -0.005 0.000 1.068 10 M CA 1.424 56.729 55.300 0.008 0.000 1.109 10 M CB -0.440 32.126 32.600 -0.057 0.000 1.342 10 M HN 0.191 nan 8.290 nan 0.000 0.405 11 I N 0.500 121.017 120.570 -0.089 0.000 2.118 11 I HA -0.381 3.789 4.170 -0.001 0.000 0.241 11 I C 2.660 178.820 176.117 0.072 0.000 1.070 11 I CA 1.966 63.241 61.300 -0.041 0.000 1.327 11 I CB -0.590 37.371 38.000 -0.066 0.000 1.034 11 I HN 0.473 nan 8.210 nan 0.000 0.405 12 Q N -0.211 119.641 119.800 0.086 0.000 2.389 12 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 12 Q C 2.371 178.418 176.000 0.078 0.000 0.944 12 Q CA 1.130 56.988 55.803 0.092 0.000 0.908 12 Q CB -0.545 28.254 28.738 0.101 0.000 1.002 12 Q HN 0.591 nan 8.270 nan 0.000 0.493 13 c N 0.907 119.558 118.600 0.085 0.000 2.473 13 c HA 0.080 4.649 4.570 -0.001 0.000 0.279 13 c C 2.803 176.934 174.090 0.069 0.000 1.250 13 c CA 1.428 57.810 56.329 0.088 0.000 1.713 13 c CB -0.948 41.639 42.510 0.128 0.000 2.066 13 c HN 0.694 nan 8.230 nan 0.000 0.474 14 A N -0.706 122.150 122.820 0.060 0.000 2.123 14 A HA 0.482 4.802 4.320 -0.001 0.000 0.214 14 A C 1.141 178.758 177.584 0.055 0.000 1.152 14 A CA 1.232 53.298 52.037 0.048 0.000 0.728 14 A CB -0.592 18.425 19.000 0.028 0.000 0.814 14 A HN 0.775 nan 8.150 nan 0.000 0.464 15 G N -2.898 105.944 108.800 0.070 0.000 2.818 15 G HA2 0.438 4.398 3.960 -0.001 0.000 0.286 15 G HA3 0.438 4.398 3.960 -0.001 0.000 0.286 15 G C 0.419 175.354 174.900 0.059 0.000 1.364 15 G CA 0.577 45.725 45.100 0.080 0.000 0.938 15 G HN -0.015 nan 8.290 nan 0.000 0.490 16 T N -0.103 114.475 114.554 0.040 0.000 2.976 16 T HA 0.089 4.439 4.350 -0.001 0.000 0.257 16 T C 1.226 175.913 174.700 -0.021 0.000 1.051 16 T CA 0.479 62.581 62.100 0.003 0.000 1.141 16 T CB -0.022 68.834 68.868 -0.020 0.000 0.881 16 T HN 0.258 nan 8.240 nan 0.000 0.461 17 R N 2.759 123.244 120.500 -0.025 0.000 2.438 17 R HA 0.356 4.696 4.340 -0.001 0.000 0.287 17 R C 0.777 177.091 176.300 0.023 0.000 1.077 17 R CA -0.189 55.849 56.100 -0.104 0.000 1.034 17 R CB 0.609 30.756 30.300 -0.254 0.000 0.993 17 R HN 0.381 nan 8.270 nan 0.000 0.459 18 T N -0.639 113.881 114.554 -0.055 0.000 2.770 18 T HA 0.058 4.407 4.350 -0.001 0.000 0.281 18 T C 1.492 176.246 174.700 0.089 0.000 0.981 18 T CA -0.791 61.330 62.100 0.036 0.000 0.955 18 T CB 0.587 69.429 68.868 -0.044 0.000 1.060 18 T HN 0.847 nan 8.240 nan 0.000 0.531 19 W N 0.521 121.858 121.300 0.062 0.000 2.392 19 W HA -0.141 4.519 4.660 -0.000 0.000 0.279 19 W C 1.458 178.034 176.519 0.095 0.000 1.225 19 W CA 1.628 59.040 57.345 0.112 0.000 1.233 19 W CB -2.043 27.412 29.460 -0.008 0.000 1.122 19 W HN 0.824 nan 8.180 nan 0.000 0.561 20 T N -0.811 113.245 114.554 -0.829 0.000 2.995 20 T HA 0.133 4.483 4.350 -0.001 0.000 0.269 20 T C 2.131 176.576 174.700 -0.426 0.000 1.091 20 T CA 1.501 63.093 62.100 -0.847 0.000 1.128 20 T CB -0.626 67.694 68.868 -0.913 0.000 0.891 20 T HN 0.157 nan 8.240 nan 0.000 0.492 21 A N 0.510 123.054 122.820 -0.460 0.000 2.024 21 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 21 A C 1.827 179.160 177.584 -0.419 0.000 1.164 21 A CA 1.106 52.805 52.037 -0.563 0.000 0.643 21 A CB -0.899 17.502 19.000 -1.000 0.000 0.806 21 A HN 0.740 nan 8.150 nan 0.000 0.451 22 Y N -1.603 118.679 120.300 -0.031 0.000 2.458 22 Y HA 0.269 4.819 4.550 -0.001 0.000 0.254 22 Y C 1.870 177.812 175.900 0.070 0.000 1.120 22 Y CA -0.300 57.785 58.100 -0.025 0.000 1.282 22 Y CB -0.090 38.239 38.460 -0.217 0.000 1.109 22 Y HN 0.138 nan 8.280 nan 0.000 0.526 23 I N 1.265 121.936 120.570 0.168 0.000 2.181 23 I HA -0.399 3.771 4.170 -0.001 0.000 0.247 23 I C 0.742 176.944 176.117 0.141 0.000 1.081 23 I CA 1.971 63.368 61.300 0.162 0.000 1.340 23 I CB -0.235 37.804 38.000 0.066 0.000 1.036 23 I HN 0.434 nan 8.210 nan 0.000 0.417 24 N N -1.309 117.460 118.700 0.114 0.000 2.338 24 N HA 0.031 4.771 4.740 -0.001 0.000 0.251 24 N C -0.554 175.004 175.510 0.080 0.000 1.199 24 N CA -0.370 52.727 53.050 0.079 0.000 0.879 24 N CB -0.312 38.195 38.487 0.033 0.000 1.159 24 N HN 0.257 nan 8.380 nan 0.000 0.514 25 Y N 1.286 121.590 120.300 0.006 0.000 2.328 25 Y HA 0.529 5.078 4.550 -0.001 0.000 0.337 25 Y C 1.301 177.192 175.900 -0.015 0.000 1.008 25 Y CA 0.565 58.638 58.100 -0.045 0.000 1.129 25 Y CB 0.631 39.049 38.460 -0.070 0.000 1.185 25 Y HN 0.420 nan 8.280 nan 0.000 0.476 26 G N 2.989 111.508 108.800 -0.468 0.000 2.574 26 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.282 26 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.282 26 G C 0.774 175.633 174.900 -0.069 0.000 1.257 26 G CA 0.107 45.054 45.100 -0.255 0.000 0.956 26 G HN 0.829 nan 8.290 nan 0.000 0.560 27 c N -1.699 116.913 118.600 0.021 0.000 2.590 27 c HA 0.419 4.989 4.570 -0.001 0.000 0.272 27 c C 2.042 175.994 174.090 -0.229 0.000 1.338 27 c CA 1.400 57.677 56.329 -0.087 0.000 1.746 27 c CB -0.940 41.536 42.510 -0.056 0.000 2.020 27 c HN 0.505 nan 8.230 nan 0.000 0.531 28 Y N -1.036 119.344 120.300 0.132 0.000 2.467 28 Y HA 0.261 4.810 4.550 -0.001 0.000 0.259 28 Y C 1.463 177.472 175.900 0.182 0.000 1.084 28 Y CA -0.414 57.790 58.100 0.173 0.000 1.275 28 Y CB -0.224 38.387 38.460 0.250 0.000 1.208 28 Y HN 0.097 nan 8.280 nan 0.000 0.511 29 c N 2.121 120.911 118.600 0.317 0.000 2.629 29 c HA 0.556 5.125 4.570 -0.001 0.000 0.410 29 c C 1.249 175.479 174.090 0.233 0.000 1.339 29 c CA 0.524 57.023 56.329 0.283 0.000 1.810 29 c CB -0.932 41.746 42.510 0.281 0.000 2.549 29 c HN 0.845 nan 8.230 nan 0.000 0.589 30 G N 3.352 112.303 108.800 0.252 0.000 2.548 30 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.208 30 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.208 30 G C -0.672 174.337 174.900 0.183 0.000 1.308 30 G CA -0.340 44.892 45.100 0.219 0.000 0.924 30 G HN 0.860 nan 8.290 nan 0.000 0.540 31 K N 1.313 121.799 120.400 0.143 0.000 2.379 31 K HA 0.570 4.890 4.320 -0.001 0.000 0.284 31 K C 1.158 177.802 176.600 0.072 0.000 1.044 31 K CA 1.994 58.347 56.287 0.111 0.000 0.974 31 K CB 0.261 32.817 32.500 0.094 0.000 0.962 31 K HN 2.535 nan 8.250 nan 0.000 0.474 32 G N 2.012 110.853 108.800 0.069 0.000 2.593 32 G HA2 0.221 4.181 3.960 -0.001 0.000 0.237 32 G HA3 0.221 4.181 3.960 -0.001 0.000 0.237 32 G C 0.058 174.947 174.900 -0.017 0.000 1.312 32 G CA -0.423 44.693 45.100 0.027 0.000 0.896 32 G HN 1.501 nan 8.290 nan 0.000 0.574 33 G N -2.455 106.261 108.800 -0.140 0.000 2.368 33 G HA2 0.709 4.668 3.960 -0.001 0.000 0.301 33 G HA3 0.709 4.668 3.960 -0.001 0.000 0.301 33 G C -0.831 173.772 174.900 -0.495 0.000 1.640 33 G CA 0.789 45.563 45.100 -0.542 0.000 0.941 33 G HN 1.937 nan 8.290 nan 0.000 0.695 34 S N -0.690 114.639 115.700 -0.618 0.000 2.607 34 S HA 0.991 5.460 4.470 -0.001 0.000 0.273 34 S C 0.606 175.150 174.600 -0.094 0.000 1.148 34 S CA 0.676 58.759 58.200 -0.194 0.000 0.833 34 S CB 1.514 64.662 63.200 -0.087 0.000 1.130 34 S HN 2.738 nan 8.310 nan 0.000 0.470 35 G N 1.169 110.040 108.800 0.119 0.000 2.593 35 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.237 35 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.237 35 G C -0.518 174.542 174.900 0.266 0.000 1.312 35 G CA -0.267 44.917 45.100 0.140 0.000 0.896 35 G HN 0.945 nan 8.290 nan 0.000 0.574 36 T N 3.593 118.242 114.554 0.159 0.000 2.845 36 T HA 0.578 4.928 4.350 -0.001 0.000 0.288 36 T C -2.265 172.526 174.700 0.152 0.000 0.980 36 T CA -0.440 61.717 62.100 0.095 0.000 1.071 36 T CB 1.608 70.484 68.868 0.014 0.000 0.941 36 T HN 0.511 nan 8.240 nan 0.000 0.487 37 P HA 0.027 nan 4.420 nan 0.000 0.263 37 P C 1.194 178.524 177.300 0.050 0.000 1.195 37 P CA -0.215 62.943 63.100 0.097 0.000 0.762 37 P CB 0.370 32.003 31.700 -0.113 0.000 0.799 38 V N 0.306 120.264 119.914 0.074 0.000 2.667 38 V HA -0.028 4.092 4.120 -0.001 0.000 0.252 38 V C 0.582 176.694 176.094 0.031 0.000 1.065 38 V CA 1.586 63.901 62.300 0.026 0.000 1.083 38 V CB -1.100 30.711 31.823 -0.020 0.000 0.692 38 V HN 0.546 nan 8.190 nan 0.000 0.468 39 D N -2.159 118.284 120.400 0.071 0.000 2.825 39 D HA 0.226 4.866 4.640 -0.001 0.000 0.327 39 D C 0.758 177.109 176.300 0.085 0.000 1.277 39 D CA -0.571 53.476 54.000 0.077 0.000 0.950 39 D CB 1.315 42.177 40.800 0.104 0.000 1.438 39 D HN -0.143 nan 8.370 nan 0.000 0.526 40 K N -1.111 119.334 120.400 0.075 0.000 2.063 40 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 40 K C 1.913 178.571 176.600 0.096 0.000 1.048 40 K CA 1.189 57.517 56.287 0.070 0.000 0.928 40 K CB -0.249 32.287 32.500 0.061 0.000 0.713 40 K HN 0.311 nan 8.250 nan 0.000 0.442 41 L N 1.379 122.657 121.223 0.093 0.000 2.056 41 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 41 L C 1.716 178.662 176.870 0.126 0.000 1.078 41 L CA 1.945 56.814 54.840 0.048 0.000 0.749 41 L CB -0.611 41.342 42.059 -0.178 0.000 0.901 41 L HN 0.170 nan 8.230 nan 0.000 0.433 42 D N -0.637 119.901 120.400 0.229 0.000 2.178 42 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 42 D C 2.310 178.745 176.300 0.225 0.000 0.980 42 D CA 0.933 55.102 54.000 0.281 0.000 0.842 42 D CB 0.087 41.048 40.800 0.269 0.000 0.948 42 D HN 0.294 nan 8.370 nan 0.000 0.472 43 R N -0.443 120.141 120.500 0.140 0.000 2.081 43 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 43 R C 2.595 179.015 176.300 0.199 0.000 1.131 43 R CA 1.316 57.480 56.100 0.107 0.000 0.960 43 R CB -0.599 29.727 30.300 0.044 0.000 0.856 43 R HN 0.296 nan 8.270 nan 0.000 0.436 44 c N -0.191 118.536 118.600 0.211 0.000 2.398 44 c HA -0.189 4.380 4.570 -0.001 0.000 0.276 44 c C 2.918 177.200 174.090 0.319 0.000 1.222 44 c CA 0.392 56.874 56.329 0.255 0.000 1.746 44 c CB -0.939 41.813 42.510 0.403 0.000 2.039 44 c HN 0.624 nan 8.230 nan 0.000 0.470 45 c N -0.955 117.888 118.600 0.405 0.000 2.450 45 c HA -0.084 4.486 4.570 -0.001 0.000 0.279 45 c C 2.547 176.827 174.090 0.317 0.000 1.335 45 c CA 0.859 57.431 56.329 0.405 0.000 1.749 45 c CB -1.614 41.127 42.510 0.385 0.000 1.963 45 c HN 0.735 nan 8.230 nan 0.000 0.501 46 Y N 2.035 122.405 120.300 0.116 0.000 2.181 46 Y HA -0.198 4.351 4.550 -0.000 0.000 0.288 46 Y C 2.486 178.429 175.900 0.073 0.000 1.146 46 Y CA 2.213 60.277 58.100 -0.060 0.000 1.164 46 Y CB -0.616 37.614 38.460 -0.384 0.000 0.982 46 Y HN 0.225 nan 8.280 nan 0.000 0.515 47 T N -0.020 114.600 114.554 0.110 0.000 2.701 47 T HA -0.221 4.129 4.350 -0.001 0.000 0.263 47 T C 1.806 176.482 174.700 -0.040 0.000 1.040 47 T CA 1.631 63.733 62.100 0.002 0.000 1.147 47 T CB -0.667 68.233 68.868 0.053 0.000 0.865 47 T HN 0.576 nan 8.240 nan 0.000 0.426 48 H N 0.960 119.960 119.070 -0.118 0.000 2.319 48 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 48 H C 2.229 177.390 175.328 -0.277 0.000 1.092 48 H CA 2.028 57.916 56.048 -0.267 0.000 1.302 48 H CB -0.340 29.212 29.762 -0.350 0.000 1.373 48 H HN 0.260 nan 8.280 nan 0.000 0.497 49 D N -0.323 119.995 120.400 -0.137 0.000 2.133 49 D HA -0.185 4.455 4.640 -0.001 0.000 0.192 49 D C 2.075 178.243 176.300 -0.219 0.000 1.001 49 D CA 1.718 55.626 54.000 -0.154 0.000 0.844 49 D CB -0.401 40.380 40.800 -0.031 0.000 0.944 49 D HN 0.512 nan 8.370 nan 0.000 0.447 50 H N -1.457 117.479 119.070 -0.224 0.000 2.428 50 H HA 0.023 4.579 4.556 -0.001 0.000 0.296 50 H C 2.271 177.545 175.328 -0.091 0.000 1.062 50 H CA 1.156 57.092 56.048 -0.186 0.000 1.350 50 H CB -0.220 29.364 29.762 -0.298 0.000 1.403 50 H HN 0.233 nan 8.280 nan 0.000 0.533 51 c N -0.008 118.578 118.600 -0.023 0.000 2.432 51 c HA -0.190 4.380 4.570 -0.001 0.000 0.277 51 c C 2.254 176.455 174.090 0.184 0.000 1.249 51 c CA 0.741 57.078 56.329 0.013 0.000 1.725 51 c CB -1.056 41.334 42.510 -0.201 0.000 2.028 51 c HN 0.568 nan 8.230 nan 0.000 0.477 52 Y N 1.341 121.509 120.300 -0.219 0.000 2.224 52 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 52 Y C 2.391 178.249 175.900 -0.070 0.000 1.146 52 Y CA 1.960 59.961 58.100 -0.165 0.000 1.182 52 Y CB -1.073 37.230 38.460 -0.262 0.000 0.983 52 Y HN 0.472 nan 8.280 nan 0.000 0.524 53 N N 0.152 118.903 118.700 0.084 0.000 2.188 53 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 53 N C 1.546 177.070 175.510 0.024 0.000 1.018 53 N CA 1.402 54.465 53.050 0.022 0.000 0.858 53 N CB -0.158 38.308 38.487 -0.035 0.000 0.989 53 N HN 0.384 nan 8.380 nan 0.000 0.426 54 Q N -0.905 118.941 119.800 0.077 0.000 2.369 54 Q HA 0.152 4.492 4.340 -0.001 0.000 0.206 54 Q C 1.690 177.605 176.000 -0.141 0.000 0.963 54 Q CA 0.945 56.769 55.803 0.036 0.000 0.894 54 Q CB 0.027 28.871 28.738 0.176 0.000 0.965 54 Q HN 0.457 nan 8.270 nan 0.000 0.475 55 A N 0.686 123.476 122.820 -0.051 0.000 2.119 55 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 55 A C 1.117 178.582 177.584 -0.197 0.000 1.153 55 A CA 1.280 53.188 52.037 -0.215 0.000 0.692 55 A CB -0.092 18.923 19.000 0.025 0.000 0.799 55 A HN 0.210 nan 8.150 nan 0.000 0.458 56 D N -0.539 119.784 120.400 -0.128 0.000 2.269 56 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 56 D C 1.661 177.891 176.300 -0.116 0.000 0.963 56 D CA 1.043 54.980 54.000 -0.106 0.000 0.864 56 D CB 0.037 40.796 40.800 -0.068 0.000 0.936 56 D HN 0.312 nan 8.370 nan 0.000 0.505 57 S N -0.303 115.308 115.700 -0.148 0.000 2.603 57 S HA 0.143 4.613 4.470 -0.001 0.000 0.220 57 S C 0.619 175.114 174.600 -0.174 0.000 0.967 57 S CA 0.055 58.170 58.200 -0.142 0.000 0.920 57 S CB 0.072 63.191 63.200 -0.135 0.000 0.773 57 S HN 0.201 nan 8.310 nan 0.000 0.529 58 I N 2.417 122.862 120.570 -0.209 0.000 2.377 58 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 58 I C -2.591 173.452 176.117 -0.124 0.000 0.987 58 I CA -2.787 58.398 61.300 -0.192 0.000 1.185 58 I CB 1.411 39.249 38.000 -0.269 0.000 1.341 58 I HN -0.193 nan 8.210 nan 0.000 0.455 59 P HA 0.059 nan 4.420 nan 0.000 0.264 59 P C 0.652 177.918 177.300 -0.058 0.000 1.193 59 P CA 0.461 63.522 63.100 -0.065 0.000 0.763 59 P CB 0.484 32.153 31.700 -0.052 0.000 0.810 60 G N 2.020 110.790 108.800 -0.050 0.000 2.221 60 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.265 60 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.265 60 G C 0.001 174.874 174.900 -0.046 0.000 1.041 60 G CA -0.156 44.919 45.100 -0.041 0.000 0.807 60 G HN 0.751 nan 8.290 nan 0.000 0.502 61 c N 1.044 119.607 118.600 -0.062 0.000 2.321 61 c HA 0.689 5.258 4.570 -0.001 0.000 0.323 61 c C -0.028 174.010 174.090 -0.087 0.000 1.191 61 c CA -1.287 54.998 56.329 -0.072 0.000 1.455 61 c CB 0.581 43.031 42.510 -0.099 0.000 2.083 61 c HN 0.541 nan 8.230 nan 0.000 0.442 62 N N 5.856 124.505 118.700 -0.085 0.000 2.407 62 N HA 0.390 5.130 4.740 -0.001 0.000 0.277 62 N C -1.687 173.722 175.510 -0.168 0.000 0.995 62 N CA -1.630 51.354 53.050 -0.111 0.000 0.903 62 N CB 2.585 41.025 38.487 -0.079 0.000 1.218 62 N HN 0.328 nan 8.380 nan 0.000 0.487 63 P HA -0.132 nan 4.420 nan 0.000 0.216 63 P C 0.557 177.603 177.300 -0.424 0.000 1.150 63 P CA 1.399 64.130 63.100 -0.614 0.000 0.843 63 P CB 0.467 31.502 31.700 -1.109 0.000 0.787 64 N N -0.063 118.507 118.700 -0.217 0.000 2.354 64 N HA -0.027 4.713 4.740 -0.001 0.000 0.179 64 N C 1.912 177.387 175.510 -0.058 0.000 1.021 64 N CA 1.124 54.129 53.050 -0.074 0.000 0.887 64 N CB -0.188 38.288 38.487 -0.019 0.000 0.974 64 N HN 0.374 nan 8.380 nan 0.000 0.437 65 I N -3.040 117.487 120.570 -0.071 0.000 4.187 65 I HA 0.240 4.409 4.170 -0.001 0.000 0.326 65 I C 0.335 176.416 176.117 -0.059 0.000 1.302 65 I CA -0.176 61.091 61.300 -0.055 0.000 1.196 65 I CB 0.263 38.237 38.000 -0.042 0.000 1.095 65 I HN -0.311 nan 8.210 nan 0.000 0.411 66 K N 3.959 124.324 120.400 -0.060 0.000 2.395 66 K HA 0.148 4.468 4.320 -0.001 0.000 0.283 66 K C -0.541 176.025 176.600 -0.057 0.000 1.068 66 K CA 0.313 56.582 56.287 -0.030 0.000 1.039 66 K CB 0.293 32.795 32.500 0.004 0.000 0.924 66 K HN 0.181 nan 8.250 nan 0.000 0.468 67 T N 6.277 120.790 114.554 -0.069 0.000 2.761 67 T HA 0.204 4.553 4.350 -0.001 0.000 0.296 67 T C 0.073 174.749 174.700 -0.039 0.000 0.934 67 T CA -0.122 61.897 62.100 -0.136 0.000 1.091 67 T CB -0.098 68.720 68.868 -0.083 0.000 0.896 67 T HN 0.393 nan 8.240 nan 0.000 0.515 68 Y N 0.114 120.457 120.300 0.072 0.000 2.699 68 Y HA 0.803 5.353 4.550 -0.001 0.000 0.326 68 Y C 0.075 176.053 175.900 0.130 0.000 1.141 68 Y CA -1.549 56.602 58.100 0.086 0.000 1.246 68 Y CB 0.879 39.386 38.460 0.078 0.000 1.426 68 Y HN 0.360 nan 8.280 nan 0.000 0.559 69 S N 0.807 116.764 115.700 0.428 0.000 2.449 69 S HA 0.523 4.993 4.470 -0.001 0.000 0.310 69 S C -1.453 173.406 174.600 0.431 0.000 1.096 69 S CA -0.755 57.631 58.200 0.309 0.000 1.095 69 S CB 0.168 63.461 63.200 0.155 0.000 1.007 69 S HN 0.717 nan 8.310 nan 0.000 0.474 70 Y N -0.448 119.979 120.300 0.212 0.000 2.655 70 Y HA 0.830 5.380 4.550 -0.001 0.000 0.336 70 Y C -0.687 175.274 175.900 0.101 0.000 1.154 70 Y CA -0.979 57.216 58.100 0.158 0.000 1.055 70 Y CB 1.317 39.913 38.460 0.227 0.000 1.295 70 Y HN 0.476 nan 8.280 nan 0.000 0.465 71 T N 0.976 115.498 114.554 -0.055 0.000 2.900 71 T HA 0.494 4.843 4.350 -0.001 0.000 0.295 71 T C -1.829 172.875 174.700 0.007 0.000 1.044 71 T CA -0.560 61.439 62.100 -0.168 0.000 0.995 71 T CB 1.161 69.989 68.868 -0.067 0.000 1.072 71 T HN 1.059 nan 8.240 nan 0.000 0.473 72 c N 4.167 122.749 118.600 -0.029 0.000 2.293 72 c HA 0.729 5.299 4.570 -0.001 0.000 0.323 72 c C 0.258 174.371 174.090 0.038 0.000 1.240 72 c CA -0.265 56.114 56.329 0.082 0.000 1.497 72 c CB -0.532 42.062 42.510 0.140 0.000 2.171 72 c HN 0.932 nan 8.230 nan 0.000 0.465 73 T N 5.641 120.223 114.554 0.045 0.000 3.336 73 T HA 0.170 4.519 4.350 -0.001 0.000 0.384 73 T C 0.028 174.750 174.700 0.037 0.000 1.704 73 T CA 0.166 62.284 62.100 0.030 0.000 1.334 73 T CB 0.113 68.995 68.868 0.023 0.000 1.131 73 T HN 0.874 nan 8.240 nan 0.000 0.684 74 Q N 3.693 123.518 119.800 0.041 0.000 2.618 74 Q HA -0.066 4.274 4.340 -0.001 0.000 0.344 74 Q C -1.394 174.626 176.000 0.033 0.000 1.073 74 Q CA -0.324 55.505 55.803 0.043 0.000 1.105 74 Q CB 0.627 29.389 28.738 0.039 0.000 1.028 74 Q HN 0.293 nan 8.270 nan 0.000 0.397 75 P HA 0.111 nan 4.420 nan 0.000 0.254 75 P C -1.066 176.262 177.300 0.046 0.000 1.494 75 P CA 0.078 63.203 63.100 0.042 0.000 0.961 75 P CB 0.321 32.042 31.700 0.035 0.000 1.493 76 N N 1.076 119.805 118.700 0.048 0.000 2.426 76 N HA 0.300 5.040 4.740 -0.001 0.000 0.275 76 N C -0.162 175.394 175.510 0.076 0.000 1.019 76 N CA -0.401 52.678 53.050 0.049 0.000 0.941 76 N CB 1.721 40.230 38.487 0.037 0.000 1.123 76 N HN 0.076 nan 8.380 nan 0.000 0.486 77 I N 1.075 121.692 120.570 0.079 0.000 2.412 77 I HA 0.257 4.426 4.170 -0.001 0.000 0.296 77 I C 0.130 176.307 176.117 0.100 0.000 0.987 77 I CA -0.301 61.075 61.300 0.127 0.000 1.180 77 I CB 1.740 39.800 38.000 0.099 0.000 1.340 77 I HN 0.211 nan 8.210 nan 0.000 0.455 78 T N 4.544 119.184 114.554 0.143 0.000 2.890 78 T HA 0.274 4.623 4.350 -0.001 0.000 0.295 78 T C -0.697 174.083 174.700 0.133 0.000 0.993 78 T CA -0.330 61.828 62.100 0.097 0.000 0.979 78 T CB 0.769 69.677 68.868 0.066 0.000 0.967 78 T HN 0.502 nan 8.240 nan 0.000 0.441 79 c N 3.341 121.982 118.600 0.069 0.000 2.482 79 c HA 0.304 4.874 4.570 -0.001 0.000 0.378 79 c C 2.031 176.151 174.090 0.051 0.000 1.284 79 c CA -0.375 55.986 56.329 0.053 0.000 1.826 79 c CB -0.177 42.299 42.510 -0.057 0.000 2.473 79 c HN 0.961 nan 8.230 nan 0.000 0.562 80 T N 1.806 116.410 114.554 0.083 0.000 3.057 80 T HA 0.027 4.376 4.350 -0.001 0.000 0.254 80 T C 1.051 175.781 174.700 0.050 0.000 1.094 80 T CA 0.553 62.690 62.100 0.063 0.000 1.088 80 T CB -0.030 68.879 68.868 0.069 0.000 0.934 80 T HN 0.552 nan 8.240 nan 0.000 0.497 81 R N 1.538 122.071 120.500 0.054 0.000 2.340 81 R HA 0.376 4.716 4.340 -0.001 0.000 0.300 81 R C 0.460 176.778 176.300 0.029 0.000 1.069 81 R CA 0.231 56.360 56.100 0.049 0.000 0.984 81 R CB 0.927 31.267 30.300 0.067 0.000 1.003 81 R HN 0.103 nan 8.270 nan 0.000 0.459 82 T N 0.549 115.120 114.554 0.028 0.000 3.174 82 T HA 0.060 4.410 4.350 -0.001 0.000 0.252 82 T C 1.580 176.293 174.700 0.022 0.000 0.984 82 T CA 0.650 62.763 62.100 0.021 0.000 1.113 82 T CB 0.230 69.108 68.868 0.016 0.000 1.088 82 T HN 0.620 nan 8.240 nan 0.000 0.442 83 A N 1.244 124.077 122.820 0.022 0.000 1.970 83 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 83 A C 1.173 178.769 177.584 0.020 0.000 1.170 83 A CA 0.826 52.874 52.037 0.018 0.000 0.645 83 A CB -0.284 18.725 19.000 0.016 0.000 0.816 83 A HN 0.355 nan 8.150 nan 0.000 0.447 84 D N 0.278 120.695 120.400 0.029 0.000 2.453 84 D HA 0.498 5.138 4.640 -0.001 0.000 0.223 84 D C 1.193 177.517 176.300 0.039 0.000 1.183 84 D CA 0.476 54.496 54.000 0.033 0.000 0.933 84 D CB 0.840 41.667 40.800 0.045 0.000 1.038 84 D HN 0.182 nan 8.370 nan 0.000 0.513 85 A N 3.291 126.128 122.820 0.028 0.000 1.940 85 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 85 A C 2.496 180.113 177.584 0.055 0.000 1.176 85 A CA 1.414 53.472 52.037 0.036 0.000 0.631 85 A CB -0.806 18.199 19.000 0.009 0.000 0.814 85 A HN 0.714 nan 8.150 nan 0.000 0.446 86 c N -0.713 117.903 118.600 0.026 0.000 2.432 86 c HA 0.092 4.662 4.570 -0.001 0.000 0.277 86 c C 3.127 177.276 174.090 0.098 0.000 1.249 86 c CA 1.367 57.714 56.329 0.030 0.000 1.725 86 c CB -1.356 41.151 42.510 -0.005 0.000 2.028 86 c HN 0.691 nan 8.230 nan 0.000 0.477 87 A N 0.574 123.452 122.820 0.097 0.000 1.877 87 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 87 A C 2.337 179.950 177.584 0.049 0.000 1.186 87 A CA 2.068 54.188 52.037 0.138 0.000 0.620 87 A CB -0.888 18.208 19.000 0.160 0.000 0.822 87 A HN 0.793 nan 8.150 nan 0.000 0.443 88 K N -1.509 118.920 120.400 0.048 0.000 2.044 88 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 88 K C 1.845 178.441 176.600 -0.008 0.000 1.049 88 K CA 1.965 58.257 56.287 0.008 0.000 0.927 88 K CB -0.366 32.156 32.500 0.038 0.000 0.713 88 K HN 0.418 nan 8.250 nan 0.000 0.443 89 F N 0.787 120.685 119.950 -0.086 0.000 2.146 89 F HA -0.152 4.374 4.527 -0.000 0.000 0.298 89 F C 1.862 177.591 175.800 -0.118 0.000 1.096 89 F CA 0.818 58.765 58.000 -0.087 0.000 1.275 89 F CB -0.111 38.850 39.000 -0.064 0.000 1.008 89 F HN 0.024 nan 8.300 nan 0.000 0.480 90 L N -0.132 121.144 121.223 0.088 0.000 2.072 90 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 90 L C 2.679 179.368 176.870 -0.302 0.000 1.079 90 L CA 1.409 56.247 54.840 -0.004 0.000 0.752 90 L CB -1.366 40.759 42.059 0.109 0.000 0.906 90 L HN 0.456 nan 8.230 nan 0.000 0.436 91 c N -0.466 117.727 118.600 -0.679 0.000 2.422 91 c HA -0.177 4.393 4.570 -0.001 0.000 0.279 91 c C 2.556 176.338 174.090 -0.512 0.000 1.305 91 c CA 1.225 56.890 56.329 -1.106 0.000 1.757 91 c CB -0.867 41.045 42.510 -0.997 0.000 1.962 91 c HN 0.653 nan 8.230 nan 0.000 0.499 92 D N -0.775 119.400 120.400 -0.375 0.000 2.103 92 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 92 D C 2.205 178.318 176.300 -0.311 0.000 0.978 92 D CA 1.678 55.491 54.000 -0.312 0.000 0.829 92 D CB -0.175 40.432 40.800 -0.322 0.000 0.981 92 D HN 0.557 nan 8.370 nan 0.000 0.464 93 c N 0.678 119.066 118.600 -0.353 0.000 2.398 93 c HA -0.148 4.422 4.570 -0.001 0.000 0.276 93 c C 2.212 176.205 174.090 -0.163 0.000 1.222 93 c CA 0.902 57.071 56.329 -0.266 0.000 1.746 93 c CB -0.902 41.489 42.510 -0.199 0.000 2.039 93 c HN 0.453 nan 8.230 nan 0.000 0.470 94 D N -0.185 120.103 120.400 -0.187 0.000 2.097 94 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 94 D C 2.292 178.517 176.300 -0.125 0.000 0.984 94 D CA 0.942 54.790 54.000 -0.253 0.000 0.826 94 D CB -0.577 40.203 40.800 -0.034 0.000 0.973 94 D HN 0.488 nan 8.370 nan 0.000 0.460 95 R N 0.435 120.841 120.500 -0.157 0.000 2.091 95 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 95 R C 1.900 178.119 176.300 -0.135 0.000 1.136 95 R CA 1.789 57.813 56.100 -0.127 0.000 0.959 95 R CB -0.331 29.890 30.300 -0.132 0.000 0.856 95 R HN 0.070 nan 8.270 nan 0.000 0.437 96 T N 0.595 115.051 114.554 -0.164 0.000 2.684 96 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 96 T C 1.828 176.405 174.700 -0.206 0.000 1.036 96 T CA 1.536 63.541 62.100 -0.158 0.000 1.148 96 T CB -0.335 68.438 68.868 -0.158 0.000 0.863 96 T HN 0.503 nan 8.240 nan 0.000 0.436 97 A N 1.448 124.085 122.820 -0.304 0.000 1.873 97 A HA 0.238 4.557 4.320 -0.001 0.000 0.215 97 A C 2.691 179.773 177.584 -0.836 0.000 1.186 97 A CA 1.763 53.432 52.037 -0.614 0.000 0.616 97 A CB -1.240 17.268 19.000 -0.819 0.000 0.823 97 A HN 0.492 nan 8.150 nan 0.000 0.442 98 A N 0.136 122.693 122.820 -0.438 0.000 1.892 98 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 98 A C 2.131 179.620 177.584 -0.158 0.000 1.188 98 A CA 1.827 53.689 52.037 -0.293 0.000 0.631 98 A CB -0.732 18.204 19.000 -0.106 0.000 0.822 98 A HN 0.522 nan 8.150 nan 0.000 0.447 99 I N -1.212 119.285 120.570 -0.121 0.000 2.202 99 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 99 I C 2.669 178.769 176.117 -0.029 0.000 1.091 99 I CA 1.214 62.483 61.300 -0.052 0.000 1.368 99 I CB -0.555 37.418 38.000 -0.044 0.000 1.058 99 I HN 0.532 nan 8.210 nan 0.000 0.410 100 c N 0.887 119.442 118.600 -0.075 0.000 2.401 100 c HA -0.226 4.344 4.570 -0.001 0.000 0.276 100 c C 2.845 177.023 174.090 0.147 0.000 1.233 100 c CA 0.837 57.169 56.329 0.006 0.000 1.753 100 c CB -1.086 41.411 42.510 -0.023 0.000 2.029 100 c HN 0.433 nan 8.230 nan 0.000 0.478 101 F N 1.517 121.407 119.950 -0.101 0.000 2.171 101 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 101 F C 2.592 178.387 175.800 -0.007 0.000 1.090 101 F CA 1.144 59.051 58.000 -0.155 0.000 1.293 101 F CB -1.642 37.100 39.000 -0.430 0.000 1.013 101 F HN 0.308 nan 8.300 nan 0.000 0.486 102 A N -0.723 122.213 122.820 0.193 0.000 1.929 102 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 102 A C 2.331 179.977 177.584 0.103 0.000 1.176 102 A CA 1.764 53.883 52.037 0.136 0.000 0.628 102 A CB -0.817 18.235 19.000 0.088 0.000 0.816 102 A HN 0.301 nan 8.150 nan 0.000 0.444 103 S N -0.386 115.366 115.700 0.088 0.000 2.501 103 S HA 0.399 4.869 4.470 -0.001 0.000 0.220 103 S C 0.970 175.614 174.600 0.074 0.000 0.997 103 S CA 0.304 58.544 58.200 0.066 0.000 0.919 103 S CB -0.161 63.067 63.200 0.047 0.000 0.778 103 S HN 0.710 nan 8.310 nan 0.000 0.523 104 A N 3.425 126.304 122.820 0.097 0.000 2.331 104 A HA 0.560 4.880 4.320 -0.001 0.000 0.283 104 A C -2.439 175.203 177.584 0.096 0.000 1.142 104 A CA -1.657 50.434 52.037 0.091 0.000 0.812 104 A CB -0.059 19.000 19.000 0.098 0.000 1.074 104 A HN 0.101 nan 8.150 nan 0.000 0.497 105 P HA 0.045 nan 4.420 nan 0.000 0.271 105 P C -1.229 176.139 177.300 0.113 0.000 1.216 105 P CA 0.332 63.491 63.100 0.098 0.000 0.776 105 P CB 0.263 32.009 31.700 0.078 0.000 0.881 106 Y N 3.244 123.543 120.300 -0.001 0.000 2.504 106 Y HA 0.204 4.754 4.550 -0.001 0.000 0.339 106 Y C 0.249 176.204 175.900 0.091 0.000 0.974 106 Y CA -0.452 57.631 58.100 -0.027 0.000 1.232 106 Y CB 0.186 38.589 38.460 -0.095 0.000 1.108 106 Y HN 0.244 nan 8.280 nan 0.000 0.509 107 N N 8.253 127.005 118.700 0.087 0.000 2.439 107 N HA 0.091 4.830 4.740 -0.001 0.000 0.243 107 N C 1.436 176.969 175.510 0.039 0.000 1.088 107 N CA 0.058 53.165 53.050 0.094 0.000 0.940 107 N CB 0.854 39.383 38.487 0.070 0.000 1.180 107 N HN 0.863 nan 8.380 nan 0.000 0.505 108 I N -0.234 120.404 120.570 0.115 0.000 2.530 108 I HA -0.253 3.916 4.170 -0.001 0.000 0.257 108 I C 0.686 176.799 176.117 -0.007 0.000 1.179 108 I CA 1.236 62.605 61.300 0.116 0.000 1.440 108 I CB -0.321 37.778 38.000 0.165 0.000 1.087 108 I HN 0.127 nan 8.210 nan 0.000 0.440 109 N N 1.603 120.285 118.700 -0.029 0.000 2.453 109 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 109 N C 1.003 176.425 175.510 -0.146 0.000 1.041 109 N CA 0.917 53.928 53.050 -0.064 0.000 0.900 109 N CB -0.307 38.157 38.487 -0.039 0.000 0.961 109 N HN 0.449 nan 8.380 nan 0.000 0.443 110 N N 0.120 118.661 118.700 -0.266 0.000 2.187 110 N HA 0.193 4.933 4.740 -0.001 0.000 0.212 110 N C -0.464 174.592 175.510 -0.756 0.000 1.152 110 N CA -0.071 52.683 53.050 -0.495 0.000 0.872 110 N CB 0.758 38.898 38.487 -0.577 0.000 1.025 110 N HN 0.242 nan 8.380 nan 0.000 0.514 111 I N 1.130 121.409 120.570 -0.484 0.000 2.529 111 I HA 0.104 4.274 4.170 -0.001 0.000 0.284 111 I C 0.713 176.719 176.117 -0.184 0.000 1.082 111 I CA -0.158 60.970 61.300 -0.287 0.000 1.406 111 I CB 0.301 38.266 38.000 -0.058 0.000 1.405 111 I HN -0.021 nan 8.210 nan 0.000 0.548 112 M N 6.734 126.251 119.600 -0.139 0.000 3.044 112 M HA -0.171 4.309 4.480 -0.001 0.000 0.177 112 M C 0.133 176.372 176.300 -0.102 0.000 1.219 112 M CA 0.554 55.800 55.300 -0.091 0.000 0.764 112 M CB -1.239 31.326 32.600 -0.059 0.000 1.242 112 M HN 0.761 nan 8.290 nan 0.000 0.731 113 I N -3.596 116.904 120.570 -0.117 0.000 4.670 113 I HA 0.148 4.317 4.170 -0.001 0.000 0.339 113 I C 1.642 177.709 176.117 -0.084 0.000 1.310 113 I CA 0.352 61.590 61.300 -0.105 0.000 1.288 113 I CB 0.430 38.349 38.000 -0.135 0.000 1.427 113 I HN 0.390 nan 8.210 nan 0.000 0.494 114 S N 2.479 118.130 115.700 -0.082 0.000 2.420 114 S HA -0.110 4.360 4.470 -0.001 0.000 0.237 114 S C 1.868 176.433 174.600 -0.059 0.000 1.023 114 S CA 1.291 59.447 58.200 -0.074 0.000 0.991 114 S CB -0.495 62.665 63.200 -0.066 0.000 0.792 114 S HN 0.613 nan 8.310 nan 0.000 0.488 115 A N 1.206 123.997 122.820 -0.048 0.000 2.308 115 A HA 0.481 4.800 4.320 -0.001 0.000 0.217 115 A C 1.281 178.845 177.584 -0.034 0.000 1.216 115 A CA 0.268 52.283 52.037 -0.037 0.000 0.864 115 A CB -0.330 18.653 19.000 -0.029 0.000 0.902 115 A HN 0.692 nan 8.150 nan 0.000 0.499 116 S N 0.073 115.749 115.700 -0.041 0.000 2.686 116 S HA 0.179 4.649 4.470 -0.001 0.000 0.270 116 S C 0.722 175.303 174.600 -0.031 0.000 1.194 116 S CA 0.078 58.257 58.200 -0.036 0.000 0.990 116 S CB 0.307 63.482 63.200 -0.042 0.000 1.029 116 S HN 0.498 nan 8.310 nan 0.000 0.560 117 N N 0.216 118.900 118.700 -0.026 0.000 2.609 117 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 117 N C 1.239 176.738 175.510 -0.018 0.000 1.157 117 N CA 0.859 53.898 53.050 -0.019 0.000 0.918 117 N CB -0.217 38.261 38.487 -0.016 0.000 0.978 117 N HN 0.573 nan 8.380 nan 0.000 0.448 118 S N -1.342 114.342 115.700 -0.026 0.000 2.458 118 S HA 0.034 4.504 4.470 -0.001 0.000 0.223 118 S C 1.248 175.839 174.600 -0.015 0.000 1.019 118 S CA -0.118 58.069 58.200 -0.022 0.000 0.937 118 S CB -0.426 62.753 63.200 -0.035 0.000 0.788 118 S HN 0.430 nan 8.310 nan 0.000 0.511 119 c N 1.906 120.490 118.600 -0.027 0.000 2.525 119 c HA 0.470 5.040 4.570 -0.001 0.000 0.313 119 c C 0.827 174.904 174.090 -0.022 0.000 1.311 119 c CA -0.685 55.625 56.329 -0.031 0.000 1.725 119 c CB -1.966 40.501 42.510 -0.071 0.000 1.926 119 c HN 0.535 nan 8.230 nan 0.000 0.595 120 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 120 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 120 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481