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 1gp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE HLIQFGNMIQ cTVPGFLSWI KYADYGcYcG AGGSGTPVDK LDRccQVHDN DATA SEQUENCE cYTQAQKLPA cSSIMDSPYV KIYSYDcSER TVTcKADNDE cAAFIcNcDR DATA SEQUENCE VAAHcFAASP YNNNNYNIDT TTRc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.345 175.328 0.028 0.000 0.993 1 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 1 H CB 0.000 29.671 29.762 -0.152 0.000 1.292 2 L N 4.470 125.779 121.223 0.143 0.000 2.137 2 L HA -0.151 4.189 4.340 0.000 0.000 0.213 2 L C 2.514 179.588 176.870 0.340 0.000 1.085 2 L CA 1.685 56.725 54.840 0.334 0.000 0.760 2 L CB -0.643 41.560 42.059 0.241 0.000 0.893 2 L HN 0.685 nan 8.230 nan 0.000 0.434 3 I N -1.336 119.509 120.570 0.458 0.000 2.286 3 I HA -0.331 3.839 4.170 0.000 0.000 0.248 3 I C 2.362 178.531 176.117 0.087 0.000 1.115 3 I CA 1.071 62.457 61.300 0.143 0.000 1.392 3 I CB -0.233 37.751 38.000 -0.027 0.000 1.065 3 I HN 0.422 nan 8.210 nan 0.000 0.418 4 Q N 0.015 119.880 119.800 0.108 0.000 2.123 4 Q HA -0.196 4.144 4.340 0.000 0.000 0.199 4 Q C 2.239 178.300 176.000 0.102 0.000 0.966 4 Q CA 1.493 57.331 55.803 0.058 0.000 0.845 4 Q CB -0.271 28.392 28.738 -0.126 0.000 0.907 4 Q HN 0.535 nan 8.270 nan 0.000 0.439 5 F N 1.348 121.327 119.950 0.049 0.000 2.126 5 F HA -0.177 4.350 4.527 0.000 0.000 0.299 5 F C 2.057 177.863 175.800 0.010 0.000 1.096 5 F CA 1.081 59.109 58.000 0.048 0.000 1.255 5 F CB -0.153 38.937 39.000 0.150 0.000 0.997 5 F HN 0.092 nan 8.300 nan 0.000 0.479 6 G N 0.130 108.901 108.800 -0.049 0.000 2.440 6 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 6 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 6 G C 1.236 176.094 174.900 -0.069 0.000 1.154 6 G CA 1.204 46.222 45.100 -0.136 0.000 0.767 6 G HN 0.476 nan 8.290 nan 0.000 0.552 7 N N -0.111 118.588 118.700 -0.001 0.000 2.244 7 N HA -0.011 4.729 4.740 0.000 0.000 0.183 7 N C 2.324 177.863 175.510 0.048 0.000 1.016 7 N CA 0.792 53.879 53.050 0.062 0.000 0.866 7 N CB -0.162 38.426 38.487 0.169 0.000 0.980 7 N HN 0.275 nan 8.380 nan 0.000 0.430 8 M N 0.496 120.072 119.600 -0.039 0.000 2.117 8 M HA -0.120 4.360 4.480 0.000 0.000 0.262 8 M C 1.932 178.160 176.300 -0.120 0.000 1.065 8 M CA 1.348 56.602 55.300 -0.078 0.000 1.114 8 M CB -0.363 32.164 32.600 -0.122 0.000 1.361 8 M HN 0.177 nan 8.290 nan 0.000 0.408 9 I N -0.223 120.232 120.570 -0.191 0.000 2.286 9 I HA -0.285 3.885 4.170 0.000 0.000 0.248 9 I C 2.425 178.489 176.117 -0.088 0.000 1.115 9 I CA 1.189 62.361 61.300 -0.213 0.000 1.392 9 I CB -0.450 37.380 38.000 -0.284 0.000 1.065 9 I HN 0.308 nan 8.210 nan 0.000 0.418 10 Q N -0.133 119.652 119.800 -0.027 0.000 2.291 10 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 10 Q C 2.214 178.230 176.000 0.026 0.000 0.970 10 Q CA 1.193 57.013 55.803 0.028 0.000 0.876 10 Q CB -0.439 28.331 28.738 0.053 0.000 0.935 10 Q HN 0.601 nan 8.270 nan 0.000 0.455 11 c N -0.800 117.807 118.600 0.011 0.000 2.518 11 c HA -0.046 4.524 4.570 0.000 0.000 0.279 11 c C 2.715 176.794 174.090 -0.017 0.000 1.279 11 c CA 1.658 58.000 56.329 0.021 0.000 1.703 11 c CB -1.036 41.510 42.510 0.059 0.000 2.072 11 c HN 0.727 nan 8.230 nan 0.000 0.487 12 T N -1.391 113.107 114.554 -0.093 0.000 2.985 12 T HA 0.031 4.381 4.350 0.000 0.000 0.266 12 T C 0.638 175.315 174.700 -0.038 0.000 1.076 12 T CA 1.348 63.379 62.100 -0.115 0.000 1.135 12 T CB -0.310 68.374 68.868 -0.307 0.000 0.890 12 T HN 0.302 nan 8.240 nan 0.000 0.480 13 V N 3.980 123.888 119.914 -0.011 0.000 2.361 13 V HA 0.374 4.494 4.120 0.000 0.000 0.252 13 V C -2.503 173.648 176.094 0.095 0.000 0.986 13 V CA -2.157 60.174 62.300 0.052 0.000 1.033 13 V CB 0.464 32.364 31.823 0.127 0.000 1.282 13 V HN 0.372 nan 8.190 nan 0.000 0.514 14 P HA 0.154 nan 4.420 nan 0.000 0.271 14 P C 0.812 178.172 177.300 0.101 0.000 1.216 14 P CA 0.944 64.088 63.100 0.073 0.000 0.776 14 P CB 1.172 32.901 31.700 0.048 0.000 0.881 15 G N 2.145 111.003 108.800 0.096 0.000 2.386 15 G HA2 -0.288 3.672 3.960 0.000 0.000 0.295 15 G HA3 -0.288 3.672 3.960 0.000 0.000 0.295 15 G C -0.138 174.866 174.900 0.173 0.000 0.979 15 G CA 0.427 45.585 45.100 0.096 0.000 1.193 15 G HN 0.647 nan 8.290 nan 0.000 0.508 16 F N -0.646 119.293 119.950 -0.019 0.000 2.182 16 F HA 0.619 5.146 4.527 0.000 0.000 0.254 16 F C 0.610 176.349 175.800 -0.101 0.000 0.972 16 F CA -0.371 57.602 58.000 -0.046 0.000 1.182 16 F CB 0.665 39.654 39.000 -0.017 0.000 1.382 16 F HN 0.118 nan 8.300 nan 0.000 0.718 17 L N 0.817 121.810 121.223 -0.383 0.000 2.424 17 L HA 0.370 4.710 4.340 0.000 0.000 0.258 17 L C -0.320 176.414 176.870 -0.227 0.000 0.995 17 L CA -1.119 53.384 54.840 -0.561 0.000 0.821 17 L CB 2.102 43.539 42.059 -1.037 0.000 1.383 17 L HN 0.217 nan 8.230 nan 0.000 0.410 18 S N 0.199 115.744 115.700 -0.258 0.000 2.608 18 S HA 0.079 4.549 4.470 0.000 0.000 0.261 18 S C 1.175 175.711 174.600 -0.107 0.000 1.314 18 S CA -0.551 57.566 58.200 -0.138 0.000 0.992 18 S CB 0.535 63.602 63.200 -0.222 0.000 0.935 18 S HN 0.869 nan 8.310 nan 0.000 0.564 19 W N 1.108 122.417 121.300 0.015 0.000 2.350 19 W HA -0.129 4.531 4.660 -0.000 0.000 0.289 19 W C 1.502 178.071 176.519 0.084 0.000 1.215 19 W CA 0.703 58.085 57.345 0.063 0.000 1.236 19 W CB -1.010 28.467 29.460 0.028 0.000 1.130 19 W HN 0.699 nan 8.180 nan 0.000 0.541 20 I N 1.921 121.795 120.570 -1.160 0.000 2.756 20 I HA -0.247 3.923 4.170 0.000 0.000 0.262 20 I C 2.168 178.081 176.117 -0.340 0.000 1.225 20 I CA 1.223 61.905 61.300 -1.031 0.000 1.472 20 I CB -0.101 37.206 38.000 -1.155 0.000 1.094 20 I HN -0.249 nan 8.210 nan 0.000 0.454 21 K N 0.030 120.203 120.400 -0.378 0.000 2.365 21 K HA -0.092 4.228 4.320 0.000 0.000 0.199 21 K C 0.794 177.248 176.600 -0.242 0.000 1.045 21 K CA 1.177 57.204 56.287 -0.434 0.000 0.962 21 K CB -0.204 31.769 32.500 -0.879 0.000 0.759 21 K HN 0.468 nan 8.250 nan 0.000 0.469 22 Y N -1.008 119.293 120.300 0.002 0.000 2.481 22 Y HA 0.259 4.809 4.550 0.000 0.000 0.247 22 Y C 1.703 177.655 175.900 0.087 0.000 1.151 22 Y CA -0.073 57.992 58.100 -0.058 0.000 1.238 22 Y CB 0.561 38.891 38.460 -0.216 0.000 1.179 22 Y HN -0.038 nan 8.280 nan 0.000 0.524 23 A N -0.776 122.202 122.820 0.262 0.000 2.115 23 A HA 0.067 4.387 4.320 0.000 0.000 0.211 23 A C 0.091 177.811 177.584 0.227 0.000 1.169 23 A CA 0.896 53.112 52.037 0.299 0.000 0.787 23 A CB 0.209 19.417 19.000 0.347 0.000 0.858 23 A HN 0.207 nan 8.150 nan 0.000 0.474 24 D N -1.220 119.300 120.400 0.200 0.000 2.405 24 D HA 0.422 5.062 4.640 0.000 0.000 0.264 24 D C -1.554 174.806 176.300 0.100 0.000 1.240 24 D CA -0.199 53.851 54.000 0.084 0.000 0.893 24 D CB 0.126 40.893 40.800 -0.056 0.000 1.198 24 D HN 0.177 nan 8.370 nan 0.000 0.514 25 Y N 2.054 122.354 120.300 -0.001 0.000 2.504 25 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 25 Y C 0.652 176.533 175.900 -0.032 0.000 1.023 25 Y CA 0.361 58.443 58.100 -0.031 0.000 1.020 25 Y CB 1.650 40.087 38.460 -0.037 0.000 1.282 25 Y HN 0.475 nan 8.280 nan 0.000 0.454 26 G N 2.127 110.742 108.800 -0.308 0.000 2.622 26 G HA2 -0.313 3.647 3.960 0.000 0.000 0.272 26 G HA3 -0.313 3.647 3.960 0.000 0.000 0.272 26 G C 0.665 175.550 174.900 -0.025 0.000 1.308 26 G CA -0.004 45.028 45.100 -0.114 0.000 0.919 26 G HN 1.064 nan 8.290 nan 0.000 0.565 27 c N -1.082 117.536 118.600 0.030 0.000 2.594 27 c HA 0.355 4.925 4.570 0.000 0.000 0.265 27 c C 1.969 175.880 174.090 -0.298 0.000 1.351 27 c CA 1.318 57.574 56.329 -0.123 0.000 1.744 27 c CB -1.319 41.108 42.510 -0.139 0.000 1.890 27 c HN 0.505 nan 8.230 nan 0.000 0.551 28 Y N -1.480 118.878 120.300 0.096 0.000 2.526 28 Y HA 0.209 4.759 4.550 0.000 0.000 0.265 28 Y C 1.536 177.535 175.900 0.165 0.000 1.092 28 Y CA -0.212 57.962 58.100 0.124 0.000 1.277 28 Y CB -0.187 38.350 38.460 0.128 0.000 1.228 28 Y HN 0.073 nan 8.280 nan 0.000 0.507 29 c N 2.656 121.445 118.600 0.315 0.000 2.459 29 c HA 0.667 5.237 4.570 0.000 0.000 0.358 29 c C 0.999 175.230 174.090 0.234 0.000 1.162 29 c CA 0.019 56.527 56.329 0.298 0.000 1.559 29 c CB -1.713 40.963 42.510 0.277 0.000 2.132 29 c HN 0.661 nan 8.230 nan 0.000 0.536 30 G N 1.976 110.916 108.800 0.233 0.000 2.334 30 G HA2 0.508 4.468 3.960 0.000 0.000 0.566 30 G HA3 0.508 4.468 3.960 0.000 0.000 0.566 30 G C -0.411 174.574 174.900 0.143 0.000 1.413 30 G CA -0.455 44.752 45.100 0.179 0.000 0.993 30 G HN 1.346 nan 8.290 nan 0.000 0.642 31 A N 0.159 123.049 122.820 0.117 0.000 2.610 31 A HA 0.535 4.855 4.320 0.000 0.000 0.250 31 A C 2.181 179.800 177.584 0.059 0.000 0.978 31 A CA 2.703 54.791 52.037 0.085 0.000 0.827 31 A CB -0.720 18.309 19.000 0.049 0.000 0.867 31 A HN 2.928 nan 8.150 nan 0.000 0.495 32 G N 1.555 110.400 108.800 0.076 0.000 2.682 32 G HA2 0.448 4.408 3.960 0.000 0.000 0.256 32 G HA3 0.448 4.408 3.960 0.000 0.000 0.256 32 G C 0.755 175.657 174.900 0.002 0.000 1.333 32 G CA 0.235 45.364 45.100 0.048 0.000 0.904 32 G HN 3.030 nan 8.290 nan 0.000 0.569 33 G N -2.163 106.579 108.800 -0.097 0.000 2.498 33 G HA2 0.817 4.777 3.960 0.000 0.000 0.301 33 G HA3 0.817 4.777 3.960 0.000 0.000 0.301 33 G C -0.584 174.050 174.900 -0.442 0.000 1.577 33 G CA 0.987 45.833 45.100 -0.424 0.000 0.868 33 G HN 2.673 nan 8.290 nan 0.000 0.599 34 S N -0.137 115.135 115.700 -0.712 0.000 2.615 34 S HA 0.979 5.449 4.470 0.000 0.000 0.268 34 S C 0.536 175.033 174.600 -0.172 0.000 1.146 34 S CA 0.395 58.441 58.200 -0.257 0.000 0.818 34 S CB 1.259 64.387 63.200 -0.120 0.000 1.111 34 S HN 2.920 nan 8.310 nan 0.000 0.465 35 G N 0.645 109.468 108.800 0.037 0.000 2.593 35 G HA2 0.003 3.964 3.960 0.000 0.000 0.237 35 G HA3 0.003 3.964 3.960 0.000 0.000 0.237 35 G C -0.317 174.711 174.900 0.213 0.000 1.312 35 G CA -0.178 44.971 45.100 0.082 0.000 0.896 35 G HN 1.674 nan 8.290 nan 0.000 0.574 36 T N 3.254 117.906 114.554 0.163 0.000 2.795 36 T HA 0.590 4.940 4.350 0.000 0.000 0.282 36 T C -2.311 172.519 174.700 0.217 0.000 0.980 36 T CA -0.524 61.680 62.100 0.173 0.000 1.012 36 T CB 1.705 70.627 68.868 0.090 0.000 0.936 36 T HN 0.525 nan 8.240 nan 0.000 0.457 37 P HA 0.006 nan 4.420 nan 0.000 0.261 37 P C 1.324 178.703 177.300 0.132 0.000 1.183 37 P CA -0.228 63.001 63.100 0.216 0.000 0.761 37 P CB 0.377 32.121 31.700 0.074 0.000 0.785 38 V N 0.584 120.570 119.914 0.120 0.000 2.490 38 V HA -0.108 4.012 4.120 0.000 0.000 0.250 38 V C 0.623 176.753 176.094 0.060 0.000 1.061 38 V CA 1.994 64.327 62.300 0.055 0.000 1.064 38 V CB -1.092 30.724 31.823 -0.012 0.000 0.670 38 V HN 0.612 nan 8.190 nan 0.000 0.461 39 D N -2.072 118.388 120.400 0.100 0.000 2.838 39 D HA 0.161 4.801 4.640 0.000 0.000 0.334 39 D C 0.831 177.191 176.300 0.100 0.000 1.315 39 D CA -0.168 53.888 54.000 0.093 0.000 0.917 39 D CB 1.189 42.050 40.800 0.101 0.000 1.435 39 D HN -0.036 nan 8.370 nan 0.000 0.517 40 K N -0.839 119.611 120.400 0.082 0.000 2.063 40 K HA -0.143 4.177 4.320 0.000 0.000 0.208 40 K C 1.926 178.580 176.600 0.090 0.000 1.048 40 K CA 1.340 57.672 56.287 0.075 0.000 0.928 40 K CB -0.263 32.276 32.500 0.066 0.000 0.713 40 K HN 0.290 nan 8.250 nan 0.000 0.442 41 L N 1.776 123.044 121.223 0.075 0.000 2.046 41 L HA -0.157 4.183 4.340 0.000 0.000 0.208 41 L C 1.849 178.762 176.870 0.071 0.000 1.077 41 L CA 2.099 56.947 54.840 0.013 0.000 0.747 41 L CB -0.795 41.113 42.059 -0.251 0.000 0.896 41 L HN 0.263 nan 8.230 nan 0.000 0.432 42 D N -0.784 119.721 120.400 0.174 0.000 2.149 42 D HA -0.213 4.427 4.640 0.000 0.000 0.198 42 D C 2.253 178.654 176.300 0.169 0.000 0.990 42 D CA 0.714 54.868 54.000 0.256 0.000 0.839 42 D CB -0.087 40.890 40.800 0.295 0.000 0.948 42 D HN 0.120 nan 8.370 nan 0.000 0.460 43 R N 0.073 120.634 120.500 0.102 0.000 2.096 43 R HA -0.075 4.265 4.340 0.000 0.000 0.235 43 R C 2.328 178.658 176.300 0.050 0.000 1.127 43 R CA 0.731 56.845 56.100 0.023 0.000 0.968 43 R CB -1.099 29.218 30.300 0.028 0.000 0.861 43 R HN 0.319 nan 8.270 nan 0.000 0.440 44 c N -0.555 118.131 118.600 0.144 0.000 2.413 44 c HA -0.151 4.419 4.570 0.000 0.000 0.276 44 c C 2.970 177.207 174.090 0.244 0.000 1.248 44 c CA 0.658 57.114 56.329 0.212 0.000 1.742 44 c CB -1.124 41.639 42.510 0.421 0.000 2.017 44 c HN 0.558 nan 8.230 nan 0.000 0.481 45 c N -0.255 118.531 118.600 0.310 0.000 2.440 45 c HA -0.130 4.440 4.570 0.000 0.000 0.278 45 c C 2.757 176.970 174.090 0.205 0.000 1.295 45 c CA 1.036 57.564 56.329 0.332 0.000 1.738 45 c CB -1.568 41.171 42.510 0.382 0.000 1.987 45 c HN 0.696 nan 8.230 nan 0.000 0.492 46 Q N 0.831 120.625 119.800 -0.010 0.000 2.050 46 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 46 Q C 2.169 178.104 176.000 -0.108 0.000 0.980 46 Q CA 1.983 57.590 55.803 -0.327 0.000 0.840 46 Q CB -0.041 28.230 28.738 -0.778 0.000 0.898 46 Q HN 0.522 nan 8.270 nan 0.000 0.424 47 V N 0.718 120.601 119.914 -0.052 0.000 2.343 47 V HA -0.277 3.843 4.120 0.000 0.000 0.247 47 V C 2.441 178.531 176.094 -0.008 0.000 1.051 47 V CA 2.153 64.437 62.300 -0.026 0.000 1.036 47 V CB -0.935 30.879 31.823 -0.015 0.000 0.654 47 V HN 0.572 nan 8.190 nan 0.000 0.451 48 H N 0.026 119.037 119.070 -0.098 0.000 2.387 48 H HA -0.184 4.372 4.556 0.000 0.000 0.299 48 H C 2.117 177.302 175.328 -0.238 0.000 1.090 48 H CA 1.979 57.896 56.048 -0.218 0.000 1.332 48 H CB 0.104 29.718 29.762 -0.246 0.000 1.386 48 H HN 0.422 nan 8.280 nan 0.000 0.516 49 D N 0.364 120.727 120.400 -0.062 0.000 2.084 49 D HA -0.144 4.496 4.640 0.000 0.000 0.194 49 D C 2.004 178.309 176.300 0.008 0.000 0.990 49 D CA 0.855 54.845 54.000 -0.017 0.000 0.826 49 D CB -0.423 40.478 40.800 0.168 0.000 0.971 49 D HN 0.393 nan 8.370 nan 0.000 0.453 50 N N 0.311 119.023 118.700 0.021 0.000 2.069 50 N HA -0.157 4.584 4.740 0.000 0.000 0.191 50 N C 2.018 177.563 175.510 0.059 0.000 1.031 50 N CA 0.651 53.727 53.050 0.042 0.000 0.852 50 N CB -1.040 37.461 38.487 0.023 0.000 1.018 50 N HN 0.239 nan 8.380 nan 0.000 0.423 51 c N 0.495 119.102 118.600 0.012 0.000 2.401 51 c HA -0.161 4.409 4.570 0.000 0.000 0.276 51 c C 2.473 176.694 174.090 0.217 0.000 1.233 51 c CA 0.481 56.846 56.329 0.061 0.000 1.753 51 c CB -1.411 41.035 42.510 -0.107 0.000 2.029 51 c HN 0.371 nan 8.230 nan 0.000 0.478 52 Y N 0.986 121.183 120.300 -0.171 0.000 2.224 52 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 52 Y C 2.844 178.694 175.900 -0.084 0.000 1.146 52 Y CA 1.946 59.929 58.100 -0.194 0.000 1.182 52 Y CB -1.328 36.934 38.460 -0.329 0.000 0.983 52 Y HN 0.344 nan 8.280 nan 0.000 0.524 53 T N -0.368 114.265 114.554 0.132 0.000 2.821 53 T HA -0.188 4.162 4.350 0.000 0.000 0.267 53 T C 1.828 176.550 174.700 0.037 0.000 1.046 53 T CA 1.396 63.543 62.100 0.078 0.000 1.139 53 T CB -0.143 68.775 68.868 0.082 0.000 0.871 53 T HN 0.411 nan 8.240 nan 0.000 0.454 54 Q N 0.393 120.238 119.800 0.075 0.000 2.119 54 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 54 Q C 2.684 178.570 176.000 -0.190 0.000 0.972 54 Q CA 1.203 57.014 55.803 0.013 0.000 0.847 54 Q CB -0.231 28.625 28.738 0.196 0.000 0.903 54 Q HN 0.539 nan 8.270 nan 0.000 0.433 55 A N 0.928 123.695 122.820 -0.087 0.000 1.930 55 A HA -0.229 4.091 4.320 0.000 0.000 0.217 55 A C 1.905 179.355 177.584 -0.223 0.000 1.175 55 A CA 1.281 53.163 52.037 -0.258 0.000 0.627 55 A CB -0.346 18.630 19.000 -0.039 0.000 0.815 55 A HN 0.330 nan 8.150 nan 0.000 0.443 56 Q N -0.564 119.153 119.800 -0.139 0.000 2.224 56 Q HA -0.101 4.240 4.340 0.000 0.000 0.203 56 Q C 1.654 177.595 176.000 -0.098 0.000 0.970 56 Q CA 1.146 56.889 55.803 -0.100 0.000 0.865 56 Q CB -0.024 28.687 28.738 -0.045 0.000 0.922 56 Q HN 0.478 nan 8.270 nan 0.000 0.445 57 K N 0.220 120.551 120.400 -0.115 0.000 2.262 57 K HA 0.025 4.345 4.320 0.000 0.000 0.200 57 K C 0.563 177.073 176.600 -0.149 0.000 1.049 57 K CA -0.022 56.201 56.287 -0.105 0.000 0.979 57 K CB -0.213 32.236 32.500 -0.086 0.000 0.773 57 K HN 0.119 nan 8.250 nan 0.000 0.474 58 L N 4.903 125.979 121.223 -0.244 0.000 2.628 58 L HA -0.029 4.311 4.340 0.000 0.000 0.274 58 L C -1.381 175.380 176.870 -0.182 0.000 1.209 58 L CA -0.643 54.024 54.840 -0.289 0.000 0.930 58 L CB 0.373 42.128 42.059 -0.507 0.000 1.183 58 L HN -0.014 nan 8.230 nan 0.000 0.492 59 P HA -0.240 nan 4.420 nan 0.000 0.216 59 P C 1.121 178.371 177.300 -0.083 0.000 1.150 59 P CA 1.835 64.880 63.100 -0.091 0.000 0.843 59 P CB 0.046 31.704 31.700 -0.071 0.000 0.787 60 A N -0.519 122.242 122.820 -0.097 0.000 2.076 60 A HA -0.149 4.171 4.320 0.000 0.000 0.220 60 A C 2.138 179.682 177.584 -0.067 0.000 1.160 60 A CA 1.456 53.450 52.037 -0.072 0.000 0.653 60 A CB -1.585 17.373 19.000 -0.070 0.000 0.801 60 A HN 0.307 nan 8.150 nan 0.000 0.455 61 c N -0.121 118.424 118.600 -0.092 0.000 2.625 61 c HA 0.318 4.888 4.570 0.000 0.000 0.285 61 c C 1.409 175.465 174.090 -0.058 0.000 1.279 61 c CA 0.284 56.567 56.329 -0.076 0.000 1.698 61 c CB -1.690 40.756 42.510 -0.106 0.000 1.821 61 c HN 0.638 nan 8.230 nan 0.000 0.600 62 S N 0.507 116.176 115.700 -0.051 0.000 3.419 62 S HA -0.245 4.225 4.470 0.000 0.000 0.350 62 S C 0.809 175.388 174.600 -0.035 0.000 1.128 62 S CA 0.836 59.014 58.200 -0.037 0.000 0.999 62 S CB -1.562 61.623 63.200 -0.026 0.000 0.923 62 S HN 0.859 nan 8.310 nan 0.000 0.522 63 S N -1.172 114.501 115.700 -0.045 0.000 3.521 63 S HA -0.217 4.253 4.470 0.000 0.000 0.328 63 S C 0.252 174.837 174.600 -0.025 0.000 1.165 63 S CA 1.097 59.275 58.200 -0.036 0.000 0.941 63 S CB -1.222 61.962 63.200 -0.027 0.000 0.951 63 S HN 0.758 nan 8.310 nan 0.000 0.539 64 I N 2.176 122.729 120.570 -0.028 0.000 2.294 64 I HA 0.084 4.254 4.170 0.000 0.000 0.295 64 I C 1.665 177.775 176.117 -0.012 0.000 1.098 64 I CA -0.581 60.711 61.300 -0.014 0.000 1.277 64 I CB 0.593 38.584 38.000 -0.014 0.000 1.434 64 I HN 0.205 nan 8.210 nan 0.000 0.498 65 M N 3.688 123.293 119.600 0.009 0.000 2.108 65 M HA -0.209 4.271 4.480 0.000 0.000 0.257 65 M C 1.628 177.977 176.300 0.082 0.000 1.071 65 M CA 1.748 57.070 55.300 0.036 0.000 1.093 65 M CB -1.039 31.593 32.600 0.053 0.000 1.345 65 M HN 0.619 nan 8.290 nan 0.000 0.403 66 D N -1.042 119.416 120.400 0.097 0.000 2.324 66 D HA 0.034 4.674 4.640 0.000 0.000 0.235 66 D C 1.408 177.752 176.300 0.074 0.000 1.095 66 D CA 0.265 54.384 54.000 0.198 0.000 0.871 66 D CB -0.473 40.407 40.800 0.132 0.000 0.906 66 D HN 0.109 nan 8.370 nan 0.000 0.522 67 S N 1.607 117.284 115.700 -0.039 0.000 2.359 67 S HA -0.102 4.368 4.470 0.000 0.000 0.223 67 S C -0.588 173.874 174.600 -0.230 0.000 1.039 67 S CA 1.572 59.711 58.200 -0.103 0.000 1.042 67 S CB -0.947 62.192 63.200 -0.103 0.000 0.915 67 S HN 0.432 nan 8.310 nan 0.000 0.439 68 P HA -0.085 nan 4.420 nan 0.000 0.225 68 P C 0.414 177.211 177.300 -0.838 0.000 1.148 68 P CA 1.187 63.756 63.100 -0.884 0.000 0.779 68 P CB -0.144 30.612 31.700 -1.573 0.000 0.780 69 Y N -0.000 120.135 120.300 -0.274 0.000 2.389 69 Y HA 0.006 4.556 4.550 0.000 0.000 0.292 69 Y C 2.445 178.152 175.900 -0.322 0.000 1.117 69 Y CA 0.792 58.788 58.100 -0.175 0.000 1.195 69 Y CB -0.700 37.705 38.460 -0.091 0.000 1.076 69 Y HN -0.163 nan 8.280 nan 0.000 0.548 70 V N -2.444 117.399 119.914 -0.120 0.000 3.612 70 V HA 0.269 4.389 4.120 0.000 0.000 0.268 70 V C 0.484 176.588 176.094 0.015 0.000 1.365 70 V CA -0.349 61.841 62.300 -0.184 0.000 1.044 70 V CB -0.135 31.658 31.823 -0.050 0.000 0.820 70 V HN -0.002 nan 8.190 nan 0.000 0.444 71 K N 2.393 122.785 120.400 -0.014 0.000 2.453 71 K HA 0.191 4.511 4.320 0.000 0.000 0.280 71 K C -0.363 176.247 176.600 0.017 0.000 1.045 71 K CA 0.196 56.495 56.287 0.020 0.000 1.059 71 K CB -0.420 32.086 32.500 0.011 0.000 0.901 71 K HN 0.587 nan 8.250 nan 0.000 0.475 72 I N 7.219 127.798 120.570 0.016 0.000 2.352 72 I HA 0.149 4.319 4.170 0.000 0.000 0.290 72 I C -0.177 175.935 176.117 -0.008 0.000 1.036 72 I CA -0.813 60.445 61.300 -0.070 0.000 1.336 72 I CB -0.010 37.969 38.000 -0.035 0.000 1.407 72 I HN 0.627 nan 8.210 nan 0.000 0.497 73 Y N 3.742 124.110 120.300 0.114 0.000 2.631 73 Y HA 0.678 5.228 4.550 -0.000 0.000 0.328 73 Y C 0.024 176.020 175.900 0.159 0.000 1.118 73 Y CA -2.006 56.160 58.100 0.110 0.000 1.206 73 Y CB 0.706 39.222 38.460 0.094 0.000 1.337 73 Y HN 0.361 nan 8.280 nan 0.000 0.515 74 S N 1.423 117.394 115.700 0.451 0.000 2.474 74 S HA 0.626 5.096 4.470 0.000 0.000 0.321 74 S C -1.373 173.446 174.600 0.364 0.000 1.080 74 S CA -0.466 57.923 58.200 0.315 0.000 1.106 74 S CB -0.645 62.645 63.200 0.150 0.000 0.984 74 S HN 0.736 nan 8.310 nan 0.000 0.464 75 Y N 1.820 122.242 120.300 0.205 0.000 2.669 75 Y HA 0.866 5.416 4.550 0.000 0.000 0.335 75 Y C -1.017 174.940 175.900 0.095 0.000 1.116 75 Y CA -1.386 56.794 58.100 0.134 0.000 1.081 75 Y CB 0.805 39.368 38.460 0.170 0.000 1.297 75 Y HN 0.507 nan 8.280 nan 0.000 0.484 76 D N -0.108 120.305 120.400 0.022 0.000 2.732 76 D HA 0.494 5.134 4.640 0.000 0.000 0.229 76 D C -1.908 174.442 176.300 0.083 0.000 1.152 76 D CA -0.319 53.627 54.000 -0.089 0.000 0.854 76 D CB 2.218 43.005 40.800 -0.021 0.000 1.590 76 D HN 1.004 nan 8.370 nan 0.000 0.468 77 c N 3.138 121.754 118.600 0.027 0.000 2.396 77 c HA 0.909 5.479 4.570 0.000 0.000 0.321 77 c C -1.492 172.630 174.090 0.054 0.000 1.233 77 c CA -0.089 56.302 56.329 0.103 0.000 1.440 77 c CB -0.335 42.262 42.510 0.145 0.000 2.110 77 c HN 0.628 nan 8.230 nan 0.000 0.473 78 S N 3.414 119.152 115.700 0.063 0.000 2.584 78 S HA 0.573 5.043 4.470 0.000 0.000 0.280 78 S C -0.722 173.907 174.600 0.049 0.000 1.162 78 S CA -0.326 57.899 58.200 0.043 0.000 0.951 78 S CB 1.265 64.481 63.200 0.028 0.000 1.108 78 S HN 1.153 nan 8.310 nan 0.000 0.464 79 E N 1.527 121.751 120.200 0.040 0.000 2.416 79 E HA -0.201 4.149 4.350 0.000 0.000 0.249 79 E C 0.054 176.687 176.600 0.055 0.000 1.124 79 E CA 1.056 57.480 56.400 0.039 0.000 0.732 79 E CB -1.739 27.982 29.700 0.033 0.000 1.286 79 E HN 0.843 nan 8.360 nan 0.000 0.394 80 R N -1.946 118.588 120.500 0.056 0.000 3.741 80 R HA -0.210 4.130 4.340 0.000 0.000 0.292 80 R C -0.502 175.870 176.300 0.119 0.000 1.176 80 R CA 1.502 57.639 56.100 0.061 0.000 0.794 80 R CB -2.220 28.110 30.300 0.050 0.000 1.213 80 R HN 0.296 nan 8.270 nan 0.000 0.494 81 T N 0.008 114.648 114.554 0.142 0.000 2.841 81 T HA 0.543 4.894 4.350 0.000 0.000 0.283 81 T C -0.115 174.721 174.700 0.227 0.000 1.000 81 T CA -0.618 61.630 62.100 0.247 0.000 0.977 81 T CB 2.607 71.560 68.868 0.142 0.000 0.979 81 T HN -0.054 nan 8.240 nan 0.000 0.446 82 V N 3.694 123.834 119.914 0.377 0.000 2.483 82 V HA 0.776 4.896 4.120 0.000 0.000 0.295 82 V C 0.306 176.533 176.094 0.221 0.000 1.035 82 V CA -0.683 61.782 62.300 0.274 0.000 0.896 82 V CB 1.754 33.678 31.823 0.167 0.000 0.986 82 V HN 1.130 nan 8.190 nan 0.000 0.447 83 T N 0.638 115.299 114.554 0.178 0.000 2.909 83 T HA 0.461 4.811 4.350 0.000 0.000 0.299 83 T C -0.751 174.018 174.700 0.115 0.000 1.073 83 T CA -0.623 61.539 62.100 0.103 0.000 0.999 83 T CB 1.293 70.201 68.868 0.067 0.000 1.098 83 T HN 0.552 nan 8.240 nan 0.000 0.477 84 c N 4.476 123.107 118.600 0.051 0.000 2.246 84 c HA 0.522 5.092 4.570 0.000 0.000 0.329 84 c C 0.804 174.920 174.090 0.044 0.000 1.221 84 c CA -1.065 55.289 56.329 0.041 0.000 1.697 84 c CB -0.573 41.905 42.510 -0.054 0.000 2.312 84 c HN 0.785 nan 8.230 nan 0.000 0.509 85 K N 1.984 122.426 120.400 0.070 0.000 2.440 85 K HA 0.088 4.409 4.320 0.000 0.000 0.270 85 K C 1.077 177.700 176.600 0.039 0.000 0.980 85 K CA 0.045 56.361 56.287 0.049 0.000 0.953 85 K CB 0.335 32.866 32.500 0.051 0.000 0.925 85 K HN 0.770 nan 8.250 nan 0.000 0.497 86 A N 1.591 124.427 122.820 0.027 0.000 2.167 86 A HA -0.114 4.207 4.320 0.000 0.000 0.214 86 A C 0.867 178.468 177.584 0.028 0.000 1.151 86 A CA 1.252 53.303 52.037 0.023 0.000 0.735 86 A CB -0.417 18.592 19.000 0.015 0.000 0.802 86 A HN 0.747 nan 8.150 nan 0.000 0.467 87 D N -0.482 119.938 120.400 0.033 0.000 2.323 87 D HA 0.026 4.666 4.640 0.000 0.000 0.239 87 D C -0.056 176.273 176.300 0.048 0.000 1.129 87 D CA -0.127 53.894 54.000 0.035 0.000 0.865 87 D CB -0.970 39.849 40.800 0.031 0.000 0.913 87 D HN 0.443 nan 8.370 nan 0.000 0.517 88 N N 0.876 119.609 118.700 0.055 0.000 2.498 88 N HA 0.239 4.979 4.740 0.000 0.000 0.287 88 N C -0.506 175.036 175.510 0.054 0.000 1.097 88 N CA -0.825 52.267 53.050 0.071 0.000 0.973 88 N CB 0.963 39.497 38.487 0.079 0.000 1.153 88 N HN 0.178 nan 8.380 nan 0.000 0.472 89 D N 0.056 120.489 120.400 0.056 0.000 2.411 89 D HA 0.031 4.671 4.640 0.000 0.000 0.251 89 D C 0.736 177.063 176.300 0.044 0.000 1.201 89 D CA -0.238 53.786 54.000 0.041 0.000 0.996 89 D CB 0.578 41.398 40.800 0.034 0.000 1.101 89 D HN 0.440 nan 8.370 nan 0.000 0.504 90 E N -0.591 119.628 120.200 0.032 0.000 2.065 90 E HA -0.275 4.075 4.350 0.000 0.000 0.201 90 E C 1.873 178.505 176.600 0.052 0.000 1.016 90 E CA 1.657 58.079 56.400 0.036 0.000 0.818 90 E CB -0.244 29.462 29.700 0.010 0.000 0.749 90 E HN 0.602 nan 8.360 nan 0.000 0.453 91 c N 0.316 118.933 118.600 0.027 0.000 2.436 91 c HA -0.078 4.492 4.570 0.000 0.000 0.277 91 c C 2.924 177.062 174.090 0.080 0.000 1.241 91 c CA 1.292 57.636 56.329 0.024 0.000 1.721 91 c CB -1.022 41.482 42.510 -0.011 0.000 2.043 91 c HN 0.516 nan 8.230 nan 0.000 0.472 92 A N 0.456 123.327 122.820 0.086 0.000 1.908 92 A HA 0.072 4.392 4.320 0.000 0.000 0.218 92 A C 2.490 180.139 177.584 0.109 0.000 1.181 92 A CA 2.391 54.511 52.037 0.139 0.000 0.627 92 A CB -1.209 17.884 19.000 0.155 0.000 0.818 92 A HN 0.907 nan 8.150 nan 0.000 0.445 93 A N -1.299 121.568 122.820 0.078 0.000 1.902 93 A HA -0.061 4.259 4.320 0.000 0.000 0.217 93 A C 2.071 179.658 177.584 0.005 0.000 1.181 93 A CA 1.620 53.673 52.037 0.026 0.000 0.623 93 A CB -0.716 18.309 19.000 0.042 0.000 0.818 93 A HN 0.666 nan 8.150 nan 0.000 0.443 94 F N 0.588 120.494 119.950 -0.074 0.000 2.102 94 F HA -0.134 4.393 4.527 0.000 0.000 0.298 94 F C 1.977 177.705 175.800 -0.120 0.000 1.105 94 F CA 1.781 59.730 58.000 -0.087 0.000 1.239 94 F CB -0.182 38.774 39.000 -0.073 0.000 0.991 94 F HN 0.175 nan 8.300 nan 0.000 0.474 95 I N -0.816 119.818 120.570 0.107 0.000 2.226 95 I HA -0.345 3.825 4.170 0.000 0.000 0.245 95 I C 2.789 178.767 176.117 -0.232 0.000 1.100 95 I CA 1.188 62.470 61.300 -0.030 0.000 1.374 95 I CB -0.817 37.197 38.000 0.022 0.000 1.057 95 I HN 0.375 nan 8.210 nan 0.000 0.413 96 c N 1.505 119.839 118.600 -0.443 0.000 2.425 96 c HA -0.153 4.417 4.570 0.000 0.000 0.277 96 c C 2.708 176.486 174.090 -0.521 0.000 1.280 96 c CA 1.281 57.038 56.329 -0.953 0.000 1.744 96 c CB -1.326 40.682 42.510 -0.837 0.000 1.989 96 c HN 0.506 nan 8.230 nan 0.000 0.491 97 N N 0.022 118.500 118.700 -0.370 0.000 2.309 97 N HA -0.086 4.654 4.740 0.000 0.000 0.182 97 N C 1.712 177.037 175.510 -0.308 0.000 1.018 97 N CA 1.596 54.459 53.050 -0.312 0.000 0.876 97 N CB -0.543 37.749 38.487 -0.324 0.000 0.972 97 N HN 0.591 nan 8.380 nan 0.000 0.434 98 c N 1.203 119.599 118.600 -0.341 0.000 2.432 98 c HA -0.091 4.479 4.570 0.000 0.000 0.277 98 c C 2.260 176.265 174.090 -0.141 0.000 1.249 98 c CA 0.498 56.682 56.329 -0.241 0.000 1.725 98 c CB -0.726 41.702 42.510 -0.136 0.000 2.028 98 c HN 0.427 nan 8.230 nan 0.000 0.477 99 D N -0.031 120.257 120.400 -0.186 0.000 2.123 99 D HA -0.097 4.543 4.640 0.000 0.000 0.200 99 D C 2.283 178.486 176.300 -0.162 0.000 0.976 99 D CA 0.790 54.617 54.000 -0.288 0.000 0.831 99 D CB -0.562 40.134 40.800 -0.173 0.000 0.974 99 D HN 0.458 nan 8.370 nan 0.000 0.469 100 R N 0.833 121.235 120.500 -0.164 0.000 2.094 100 R HA -0.140 4.200 4.340 0.000 0.000 0.239 100 R C 2.120 178.420 176.300 0.000 0.000 1.137 100 R CA 1.298 57.356 56.100 -0.069 0.000 0.943 100 R CB -0.390 29.871 30.300 -0.065 0.000 0.850 100 R HN 0.025 nan 8.270 nan 0.000 0.433 101 V N 1.009 120.886 119.914 -0.062 0.000 2.343 101 V HA -0.241 3.879 4.120 0.000 0.000 0.247 101 V C 2.519 178.554 176.094 -0.099 0.000 1.051 101 V CA 1.924 64.194 62.300 -0.049 0.000 1.036 101 V CB -0.769 30.999 31.823 -0.091 0.000 0.654 101 V HN 0.576 nan 8.190 nan 0.000 0.451 102 A N 0.037 122.737 122.820 -0.200 0.000 1.877 102 A HA -0.133 4.187 4.320 0.000 0.000 0.216 102 A C 2.455 179.610 177.584 -0.714 0.000 1.186 102 A CA 2.161 53.930 52.037 -0.447 0.000 0.620 102 A CB -0.896 17.739 19.000 -0.608 0.000 0.822 102 A HN 0.573 nan 8.150 nan 0.000 0.443 103 A N -1.206 121.354 122.820 -0.433 0.000 1.908 103 A HA -0.235 4.085 4.320 0.000 0.000 0.218 103 A C 2.089 179.454 177.584 -0.365 0.000 1.181 103 A CA 1.743 53.508 52.037 -0.453 0.000 0.627 103 A CB -0.958 17.864 19.000 -0.296 0.000 0.818 103 A HN 0.675 nan 8.150 nan 0.000 0.445 104 H N -1.637 117.341 119.070 -0.153 0.000 2.428 104 H HA -0.113 4.443 4.556 0.000 0.000 0.296 104 H C 2.407 177.711 175.328 -0.040 0.000 1.062 104 H CA 1.276 57.279 56.048 -0.074 0.000 1.350 104 H CB -0.537 29.189 29.762 -0.061 0.000 1.403 104 H HN 0.608 nan 8.280 nan 0.000 0.533 105 c N 0.786 119.407 118.600 0.035 0.000 2.446 105 c HA -0.146 4.424 4.570 0.000 0.000 0.277 105 c C 2.686 176.903 174.090 0.213 0.000 1.275 105 c CA 0.298 56.679 56.329 0.087 0.000 1.727 105 c CB -1.537 41.003 42.510 0.050 0.000 2.010 105 c HN 0.320 nan 8.230 nan 0.000 0.486 106 F N 1.904 121.830 119.950 -0.039 0.000 2.069 106 F HA -0.031 4.496 4.527 0.000 0.000 0.298 106 F C 2.701 178.489 175.800 -0.020 0.000 1.113 106 F CA 1.320 59.276 58.000 -0.073 0.000 1.214 106 F CB -1.763 37.029 39.000 -0.347 0.000 0.978 106 F HN 0.300 nan 8.300 nan 0.000 0.474 107 A N -0.255 122.652 122.820 0.144 0.000 2.024 107 A HA 0.006 4.326 4.320 0.000 0.000 0.220 107 A C 2.221 179.853 177.584 0.079 0.000 1.164 107 A CA 1.682 53.768 52.037 0.081 0.000 0.643 107 A CB -1.033 17.982 19.000 0.024 0.000 0.806 107 A HN 0.271 nan 8.150 nan 0.000 0.451 108 A N -0.952 121.928 122.820 0.099 0.000 2.307 108 A HA 0.477 4.797 4.320 0.000 0.000 0.218 108 A C 0.749 178.381 177.584 0.080 0.000 1.228 108 A CA 0.305 52.387 52.037 0.075 0.000 0.857 108 A CB -0.068 18.975 19.000 0.072 0.000 0.897 108 A HN 0.274 nan 8.150 nan 0.000 0.495 109 S N 1.805 117.572 115.700 0.112 0.000 2.482 109 S HA 0.570 5.040 4.470 0.000 0.000 0.303 109 S C -2.730 171.940 174.600 0.116 0.000 1.091 109 S CA -1.050 57.215 58.200 0.108 0.000 1.057 109 S CB 1.585 64.859 63.200 0.123 0.000 1.031 109 S HN 0.327 nan 8.310 nan 0.000 0.485 110 P HA 0.139 nan 4.420 nan 0.000 0.271 110 P C -1.408 175.993 177.300 0.169 0.000 1.218 110 P CA -0.264 62.907 63.100 0.118 0.000 0.780 110 P CB 0.366 32.118 31.700 0.086 0.000 0.901 111 Y N 2.691 123.063 120.300 0.121 0.000 2.335 111 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 111 Y C 0.087 176.088 175.900 0.167 0.000 0.987 111 Y CA -0.666 57.506 58.100 0.120 0.000 1.140 111 Y CB 0.777 39.331 38.460 0.157 0.000 1.173 111 Y HN 0.280 nan 8.280 nan 0.000 0.486 112 N N 4.730 123.446 118.700 0.027 0.000 2.457 112 N HA 0.106 4.846 4.740 0.000 0.000 0.250 112 N C -0.026 175.512 175.510 0.048 0.000 0.982 112 N CA -0.063 53.039 53.050 0.087 0.000 0.941 112 N CB 0.569 39.084 38.487 0.047 0.000 1.120 112 N HN 0.885 nan 8.380 nan 0.000 0.505 113 N N 2.439 121.248 118.700 0.182 0.000 2.205 113 N HA -0.118 4.622 4.740 0.000 0.000 0.186 113 N C 0.694 176.249 175.510 0.076 0.000 1.015 113 N CA 0.902 54.071 53.050 0.199 0.000 0.862 113 N CB 0.074 38.651 38.487 0.150 0.000 0.986 113 N HN 0.548 nan 8.380 nan 0.000 0.429 114 N N 0.614 119.315 118.700 0.002 0.000 2.512 114 N HA -0.050 4.690 4.740 0.000 0.000 0.183 114 N C 0.177 175.597 175.510 -0.150 0.000 1.073 114 N CA 0.666 53.688 53.050 -0.048 0.000 0.911 114 N CB -0.158 38.307 38.487 -0.037 0.000 0.964 114 N HN 0.490 nan 8.380 nan 0.000 0.447 115 N N -0.505 118.020 118.700 -0.290 0.000 2.230 115 N HA -0.026 4.714 4.740 0.000 0.000 0.202 115 N C -0.496 174.515 175.510 -0.831 0.000 1.119 115 N CA -0.271 52.416 53.050 -0.604 0.000 0.851 115 N CB 0.314 38.295 38.487 -0.843 0.000 0.990 115 N HN 0.148 nan 8.380 nan 0.000 0.497 116 Y N 2.211 122.204 120.300 -0.512 0.000 2.304 116 Y HA 0.105 4.655 4.550 0.000 0.000 0.328 116 Y C 0.742 176.535 175.900 -0.178 0.000 1.123 116 Y CA -0.874 57.066 58.100 -0.267 0.000 1.218 116 Y CB 0.182 38.648 38.460 0.011 0.000 1.207 116 Y HN 0.150 nan 8.280 nan 0.000 0.495 117 N N 4.373 122.508 118.700 -0.942 0.000 2.705 117 N HA -0.261 4.479 4.740 0.000 0.000 0.255 117 N C -0.937 174.336 175.510 -0.394 0.000 1.008 117 N CA 0.407 53.008 53.050 -0.749 0.000 0.742 117 N CB -0.836 37.036 38.487 -1.024 0.000 0.906 117 N HN 0.624 nan 8.380 nan 0.000 0.541 118 I N -1.804 118.581 120.570 -0.307 0.000 2.970 118 I HA 0.347 4.517 4.170 0.000 0.000 0.310 118 I C 0.540 176.558 176.117 -0.164 0.000 1.010 118 I CA -0.611 60.562 61.300 -0.213 0.000 1.228 118 I CB 0.524 38.400 38.000 -0.207 0.000 1.433 118 I HN 0.001 nan 8.210 nan 0.000 0.573 119 D N 1.330 121.656 120.400 -0.124 0.000 2.422 119 D HA 0.148 4.788 4.640 0.000 0.000 0.227 119 D C 1.272 177.518 176.300 -0.091 0.000 1.190 119 D CA 0.278 54.219 54.000 -0.098 0.000 0.905 119 D CB 0.557 41.311 40.800 -0.077 0.000 1.034 119 D HN 0.801 nan 8.370 nan 0.000 0.507 120 T N -0.377 114.120 114.554 -0.095 0.000 2.803 120 T HA -0.226 4.124 4.350 0.000 0.000 0.269 120 T C 1.547 176.203 174.700 -0.074 0.000 1.052 120 T CA 1.406 63.450 62.100 -0.092 0.000 1.136 120 T CB -0.678 68.130 68.868 -0.100 0.000 0.864 120 T HN 0.401 nan 8.240 nan 0.000 0.467 121 T N -1.238 113.278 114.554 -0.063 0.000 3.500 121 T HA 0.421 4.771 4.350 0.000 0.000 0.244 121 T C 0.720 175.394 174.700 -0.043 0.000 0.962 121 T CA 0.154 62.225 62.100 -0.049 0.000 0.932 121 T CB -0.432 68.411 68.868 -0.042 0.000 1.096 121 T HN 0.409 nan 8.240 nan 0.000 0.617 122 T N 0.187 114.713 114.554 -0.047 0.000 3.466 122 T HA 0.157 4.507 4.350 0.000 0.000 0.281 122 T C 1.484 176.160 174.700 -0.040 0.000 0.857 122 T CA -0.506 61.570 62.100 -0.040 0.000 0.961 122 T CB 0.309 69.152 68.868 -0.043 0.000 1.211 122 T HN 0.265 nan 8.240 nan 0.000 0.559 123 R N 0.232 120.702 120.500 -0.050 0.000 2.362 123 R HA 0.437 4.777 4.340 0.000 0.000 0.227 123 R C 0.141 176.417 176.300 -0.038 0.000 0.905 123 R CA 0.136 56.208 56.100 -0.046 0.000 1.067 123 R CB 0.141 30.402 30.300 -0.064 0.000 1.078 123 R HN 0.346 nan 8.270 nan 0.000 0.516 124 c N 0.000 118.573 118.600 -0.045 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.303 56.329 -0.043 0.000 1.963 124 c CB 0.000 42.457 42.510 -0.089 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568