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 3d9k_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAAL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.559 176.600 -0.068 0.000 1.382 2 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 3 A N 1.197 123.979 122.820 -0.063 0.000 2.015 3 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 3 A C 2.153 179.777 177.584 0.068 0.000 1.163 3 A CA 1.650 53.720 52.037 0.056 0.000 0.646 3 A CB -0.482 18.631 19.000 0.189 0.000 0.806 3 A HN 0.170 nan 8.150 nan 0.000 0.448 4 V N 0.203 120.063 119.914 -0.089 0.000 2.323 4 V HA -0.234 3.885 4.120 -0.000 0.000 0.244 4 V C 2.493 178.635 176.094 0.079 0.000 1.041 4 V CA 2.230 64.530 62.300 -0.000 0.000 1.025 4 V CB -0.616 31.077 31.823 -0.216 0.000 0.656 4 V HN 0.698 nan 8.190 nan 0.000 0.451 5 K N 0.081 120.469 120.400 -0.020 0.000 2.032 5 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 5 K C 2.125 178.743 176.600 0.030 0.000 1.048 5 K CA 2.204 58.486 56.287 -0.008 0.000 0.927 5 K CB -0.348 32.125 32.500 -0.045 0.000 0.712 5 K HN 0.540 nan 8.250 nan 0.000 0.441 6 T N 0.800 115.385 114.554 0.051 0.000 2.708 6 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 6 T C 1.438 176.199 174.700 0.102 0.000 1.037 6 T CA 1.439 63.580 62.100 0.069 0.000 1.146 6 T CB -0.451 68.465 68.868 0.080 0.000 0.865 6 T HN 0.319 nan 8.240 nan 0.000 0.435 7 F N 3.138 123.115 119.950 0.045 0.000 2.095 7 F HA -0.161 4.365 4.527 -0.000 0.000 0.298 7 F C 2.005 177.851 175.800 0.078 0.000 1.104 7 F CA 1.227 59.266 58.000 0.065 0.000 1.232 7 F CB -0.570 38.487 39.000 0.094 0.000 0.987 7 F HN 0.010 nan 8.300 nan 0.000 0.475 8 N N 0.121 118.835 118.700 0.024 0.000 2.069 8 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 8 N C 2.220 177.722 175.510 -0.014 0.000 1.031 8 N CA 1.570 54.630 53.050 0.016 0.000 0.852 8 N CB -1.086 37.453 38.487 0.086 0.000 1.018 8 N HN 0.399 nan 8.380 nan 0.000 0.423 9 S N 0.621 116.302 115.700 -0.031 0.000 2.353 9 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 9 S C 1.693 176.257 174.600 -0.059 0.000 1.035 9 S CA 1.126 59.312 58.200 -0.023 0.000 1.025 9 S CB -0.142 63.051 63.200 -0.013 0.000 0.902 9 S HN 0.162 nan 8.310 nan 0.000 0.440 10 E N 0.821 120.945 120.200 -0.126 0.000 2.085 10 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 10 E C 2.061 178.494 176.600 -0.279 0.000 0.994 10 E CA 1.018 57.322 56.400 -0.160 0.000 0.801 10 E CB -0.785 28.827 29.700 -0.147 0.000 0.743 10 E HN 0.514 nan 8.360 nan 0.000 0.453 11 L N -0.224 120.692 121.223 -0.512 0.000 1.994 11 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 11 L C 2.126 178.628 176.870 -0.614 0.000 1.071 11 L CA 1.778 56.205 54.840 -0.688 0.000 0.745 11 L CB -0.776 40.729 42.059 -0.924 0.000 0.892 11 L HN 0.118 nan 8.230 nan 0.000 0.431 12 Y N -0.394 119.702 120.300 -0.339 0.000 2.509 12 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 12 Y C 2.783 178.615 175.900 -0.114 0.000 1.133 12 Y CA 1.044 59.051 58.100 -0.154 0.000 1.283 12 Y CB -0.443 37.995 38.460 -0.037 0.000 1.001 12 Y HN 0.458 nan 8.280 nan 0.000 0.555 13 S N -0.016 115.685 115.700 0.001 0.000 2.465 13 S HA -0.194 4.276 4.470 -0.000 0.000 0.241 13 S C 1.826 176.485 174.600 0.099 0.000 1.000 13 S CA 0.840 59.068 58.200 0.045 0.000 0.964 13 S CB -0.809 62.444 63.200 0.087 0.000 0.763 13 S HN 0.548 nan 8.310 nan 0.000 0.512 14 L N 1.670 122.883 121.223 -0.016 0.000 2.129 14 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 14 L C 2.606 179.453 176.870 -0.038 0.000 1.087 14 L CA 1.421 56.281 54.840 0.033 0.000 0.757 14 L CB -0.836 41.114 42.059 -0.182 0.000 0.896 14 L HN 0.452 nan 8.230 nan 0.000 0.434 15 N N 0.009 118.560 118.700 -0.248 0.000 2.364 15 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 15 N C 0.960 176.424 175.510 -0.076 0.000 1.022 15 N CA 1.149 54.009 53.050 -0.316 0.000 0.883 15 N CB -0.139 38.240 38.487 -0.181 0.000 0.965 15 N HN 0.415 nan 8.380 nan 0.000 0.438 16 D N -0.505 119.797 120.400 -0.164 0.000 2.363 16 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 16 D C -0.203 175.786 176.300 -0.519 0.000 0.994 16 D CA 0.678 54.441 54.000 -0.395 0.000 0.890 16 D CB 0.049 40.452 40.800 -0.663 0.000 0.906 16 D HN 0.303 nan 8.370 nan 0.000 0.530 17 Y N 0.092 120.478 120.300 0.143 0.000 2.409 17 Y HA 0.280 4.829 4.550 -0.000 0.000 0.343 17 Y C 0.399 176.428 175.900 0.216 0.000 0.973 17 Y CA -1.475 56.716 58.100 0.152 0.000 1.064 17 Y CB 1.513 40.043 38.460 0.117 0.000 1.207 17 Y HN -0.410 nan 8.280 nan 0.000 0.452 18 K N 5.056 125.609 120.400 0.255 0.000 2.312 18 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 18 K C -2.883 173.781 176.600 0.106 0.000 1.062 18 K CA -1.689 54.673 56.287 0.124 0.000 0.934 18 K CB 0.552 33.094 32.500 0.069 0.000 1.027 18 K HN 0.218 nan 8.250 nan 0.000 0.478 19 P HA 0.139 nan 4.420 nan 0.000 0.272 19 P C -2.471 174.837 177.300 0.013 0.000 1.230 19 P CA -1.023 62.091 63.100 0.023 0.000 0.788 19 P CB -0.158 31.504 31.700 -0.064 0.000 0.949 20 P HA 0.118 nan 4.420 nan 0.000 0.271 20 P C -0.301 177.038 177.300 0.064 0.000 1.220 20 P CA 0.084 63.222 63.100 0.062 0.000 0.768 20 P CB 0.351 32.087 31.700 0.059 0.000 0.848 21 I N 1.565 122.187 120.570 0.087 0.000 2.588 21 I HA -0.003 4.167 4.170 -0.000 0.000 0.283 21 I C 1.528 177.639 176.117 -0.010 0.000 1.119 21 I CA -0.082 61.243 61.300 0.042 0.000 1.419 21 I CB 0.052 38.093 38.000 0.067 0.000 1.394 21 I HN 0.436 nan 8.210 nan 0.000 0.562 22 S N 5.479 121.133 115.700 -0.076 0.000 2.558 22 S HA -0.048 4.422 4.470 -0.000 0.000 0.287 22 S C 1.348 175.902 174.600 -0.076 0.000 1.321 22 S CA -0.007 58.142 58.200 -0.085 0.000 1.048 22 S CB 0.472 63.593 63.200 -0.132 0.000 0.844 22 S HN 0.737 nan 8.310 nan 0.000 0.512 23 K N 3.138 123.500 120.400 -0.065 0.000 2.057 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 23 K C 2.189 178.753 176.600 -0.060 0.000 1.049 23 K CA 1.439 57.689 56.287 -0.062 0.000 0.931 23 K CB -0.749 31.716 32.500 -0.058 0.000 0.714 23 K HN 0.785 nan 8.250 nan 0.000 0.440 24 A N 1.506 124.288 122.820 -0.064 0.000 1.940 24 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 24 A C 1.997 179.538 177.584 -0.072 0.000 1.176 24 A CA 2.008 54.010 52.037 -0.059 0.000 0.631 24 A CB -0.442 18.525 19.000 -0.056 0.000 0.814 24 A HN 0.310 nan 8.150 nan 0.000 0.446 25 K N -0.678 119.654 120.400 -0.114 0.000 2.097 25 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 25 K C 1.874 178.422 176.600 -0.086 0.000 1.050 25 K CA 1.574 57.777 56.287 -0.139 0.000 0.938 25 K CB -0.338 32.005 32.500 -0.262 0.000 0.718 25 K HN 0.335 nan 8.250 nan 0.000 0.442 26 M N 0.432 119.995 119.600 -0.063 0.000 2.132 26 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 26 M C 1.899 178.193 176.300 -0.010 0.000 1.065 26 M CA 1.801 57.085 55.300 -0.027 0.000 1.122 26 M CB -1.107 31.483 32.600 -0.016 0.000 1.365 26 M HN 0.168 nan 8.290 nan 0.000 0.411 27 T N 0.624 115.167 114.554 -0.018 0.000 2.720 27 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 27 T C 1.903 176.611 174.700 0.013 0.000 1.037 27 T CA 1.119 63.217 62.100 -0.003 0.000 1.144 27 T CB -0.152 68.707 68.868 -0.014 0.000 0.864 27 T HN 0.327 nan 8.240 nan 0.000 0.444 28 Q N 0.529 120.329 119.800 -0.000 0.000 2.084 28 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 28 Q C 2.486 178.511 176.000 0.041 0.000 0.978 28 Q CA 1.145 56.957 55.803 0.014 0.000 0.844 28 Q CB -0.596 28.137 28.738 -0.008 0.000 0.898 28 Q HN 0.552 nan 8.270 nan 0.000 0.426 29 I N 0.509 121.092 120.570 0.021 0.000 2.226 29 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 29 I C 2.206 178.449 176.117 0.210 0.000 1.100 29 I CA 1.358 62.693 61.300 0.057 0.000 1.374 29 I CB -0.448 37.532 38.000 -0.034 0.000 1.057 29 I HN 0.162 nan 8.210 nan 0.000 0.413 30 T N 0.578 115.208 114.554 0.126 0.000 2.674 30 T HA -0.181 4.168 4.350 -0.000 0.000 0.265 30 T C 1.920 176.681 174.700 0.101 0.000 1.039 30 T CA 1.287 63.447 62.100 0.100 0.000 1.150 30 T CB -0.170 68.728 68.868 0.051 0.000 0.864 30 T HN 0.279 nan 8.240 nan 0.000 0.427 31 K N 1.090 121.548 120.400 0.097 0.000 2.063 31 K HA -0.048 4.271 4.320 -0.000 0.000 0.208 31 K C 2.631 179.317 176.600 0.143 0.000 1.048 31 K CA 1.321 57.670 56.287 0.103 0.000 0.928 31 K CB -0.325 32.222 32.500 0.078 0.000 0.713 31 K HN 0.291 nan 8.250 nan 0.000 0.442 32 A N 1.286 124.218 122.820 0.186 0.000 1.972 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 32 A C 2.312 180.066 177.584 0.283 0.000 1.169 32 A CA 1.759 53.950 52.037 0.258 0.000 0.635 32 A CB -0.550 18.633 19.000 0.304 0.000 0.810 32 A HN 0.353 nan 8.150 nan 0.000 0.446 33 A N -0.005 122.953 122.820 0.230 0.000 1.898 33 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 33 A C 1.986 179.606 177.584 0.061 0.000 1.181 33 A CA 1.546 53.515 52.037 -0.113 0.000 0.620 33 A CB -0.411 18.418 19.000 -0.285 0.000 0.819 33 A HN 0.389 nan 8.150 nan 0.000 0.442 34 I N 0.035 120.673 120.570 0.114 0.000 2.252 34 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 34 I C 2.322 178.599 176.117 0.267 0.000 1.102 34 I CA 1.647 63.100 61.300 0.255 0.000 1.385 34 I CB -1.132 37.020 38.000 0.254 0.000 1.064 34 I HN 0.426 nan 8.210 nan 0.000 0.414 35 K N 1.371 121.894 120.400 0.205 0.000 2.152 35 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 35 K C 1.581 178.299 176.600 0.197 0.000 1.048 35 K CA 1.440 57.838 56.287 0.185 0.000 0.933 35 K CB 0.068 32.664 32.500 0.159 0.000 0.721 35 K HN 0.259 nan 8.250 nan 0.000 0.447 36 A N 1.060 124.014 122.820 0.223 0.000 2.370 36 A HA 0.117 4.437 4.320 -0.000 0.000 0.238 36 A C 1.463 179.198 177.584 0.251 0.000 1.289 36 A CA -0.238 51.972 52.037 0.288 0.000 0.885 36 A CB -0.493 18.670 19.000 0.271 0.000 0.961 36 A HN 0.431 nan 8.150 nan 0.000 0.499 37 I N -0.622 120.057 120.570 0.181 0.000 2.502 37 I HA -0.291 3.879 4.170 -0.000 0.000 0.258 37 I C 2.290 178.375 176.117 -0.053 0.000 1.172 37 I CA 1.659 62.989 61.300 0.051 0.000 1.430 37 I CB -0.021 37.925 38.000 -0.091 0.000 1.086 37 I HN 0.465 nan 8.210 nan 0.000 0.440 38 K N 0.629 120.938 120.400 -0.153 0.000 2.147 38 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 38 K C 0.536 176.836 176.600 -0.500 0.000 1.049 38 K CA 1.424 57.454 56.287 -0.428 0.000 0.936 38 K CB -0.044 31.993 32.500 -0.771 0.000 0.722 38 K HN 0.303 nan 8.250 nan 0.000 0.446 39 F N 0.604 120.591 119.950 0.061 0.000 2.923 39 F HA 0.158 4.685 4.527 -0.000 0.000 0.314 39 F C 0.761 176.559 175.800 -0.002 0.000 1.196 39 F CA -1.159 56.877 58.000 0.059 0.000 1.320 39 F CB -0.262 38.784 39.000 0.075 0.000 0.953 39 F HN 0.034 nan 8.300 nan 0.000 0.505 40 Y N -0.097 120.164 120.300 -0.065 0.000 2.207 40 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 40 Y C 1.820 177.617 175.900 -0.173 0.000 1.156 40 Y CA 1.127 59.087 58.100 -0.233 0.000 1.182 40 Y CB -0.758 37.240 38.460 -0.770 0.000 0.979 40 Y HN 0.019 nan 8.280 nan 0.000 0.521 41 K N -0.222 119.692 120.400 -0.809 0.000 2.097 41 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 41 K C 1.764 178.168 176.600 -0.327 0.000 1.049 41 K CA 1.946 57.864 56.287 -0.616 0.000 0.933 41 K CB -0.430 31.630 32.500 -0.733 0.000 0.717 41 K HN 0.549 nan 8.250 nan 0.000 0.442 42 H N 0.014 119.014 119.070 -0.116 0.000 2.357 42 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 42 H C 2.138 177.484 175.328 0.031 0.000 1.082 42 H CA 1.288 57.331 56.048 -0.008 0.000 1.342 42 H CB -0.047 29.733 29.762 0.029 0.000 1.389 42 H HN -0.107 nan 8.280 nan 0.000 0.511 43 V N 0.064 120.040 119.914 0.103 0.000 2.255 43 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 43 V C 2.388 178.501 176.094 0.032 0.000 1.051 43 V CA 1.680 63.929 62.300 -0.085 0.000 1.018 43 V CB -0.624 31.070 31.823 -0.216 0.000 0.641 43 V HN 0.264 nan 8.190 nan 0.000 0.445 44 V N -0.421 119.464 119.914 -0.048 0.000 2.282 44 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 44 V C 2.463 178.602 176.094 0.075 0.000 1.057 44 V CA 2.538 64.719 62.300 -0.199 0.000 1.032 44 V CB -0.706 30.838 31.823 -0.465 0.000 0.645 44 V HN 0.610 nan 8.190 nan 0.000 0.447 45 Q N -0.471 119.364 119.800 0.058 0.000 2.084 45 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 45 Q C 2.445 178.583 176.000 0.230 0.000 0.978 45 Q CA 1.998 57.871 55.803 0.118 0.000 0.844 45 Q CB -0.077 28.691 28.738 0.051 0.000 0.898 45 Q HN 0.673 nan 8.270 nan 0.000 0.426 46 S N -0.301 115.582 115.700 0.305 0.000 2.356 46 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 46 S C 1.980 176.851 174.600 0.451 0.000 1.032 46 S CA 1.294 59.748 58.200 0.424 0.000 1.005 46 S CB -0.244 63.296 63.200 0.567 0.000 0.867 46 S HN 0.228 nan 8.310 nan 0.000 0.449 47 V N 2.062 122.267 119.914 0.485 0.000 2.261 47 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 47 V C 2.331 178.666 176.094 0.401 0.000 1.047 47 V CA 1.802 64.380 62.300 0.464 0.000 1.015 47 V CB -0.782 31.408 31.823 0.611 0.000 0.642 47 V HN 0.500 nan 8.190 nan 0.000 0.446 48 E N -0.064 120.366 120.200 0.385 0.000 2.085 48 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 48 E C 2.317 179.047 176.600 0.218 0.000 0.994 48 E CA 1.465 58.034 56.400 0.282 0.000 0.801 48 E CB -0.206 29.649 29.700 0.258 0.000 0.743 48 E HN 0.545 nan 8.360 nan 0.000 0.453 49 K N 0.161 120.707 120.400 0.244 0.000 2.026 49 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 49 K C 1.992 178.723 176.600 0.219 0.000 1.048 49 K CA 1.220 57.640 56.287 0.222 0.000 0.929 49 K CB -0.285 32.371 32.500 0.261 0.000 0.713 49 K HN 0.047 nan 8.250 nan 0.000 0.439 50 F N 1.802 121.818 119.950 0.109 0.000 2.065 50 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 50 F C 1.878 177.647 175.800 -0.051 0.000 1.112 50 F CA 1.627 59.573 58.000 -0.090 0.000 1.212 50 F CB -0.244 38.552 39.000 -0.339 0.000 0.975 50 F HN -0.069 nan 8.300 nan 0.000 0.476 51 I N 0.048 120.644 120.570 0.044 0.000 2.361 51 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 51 I C 2.549 178.606 176.117 -0.101 0.000 1.133 51 I CA 1.559 62.823 61.300 -0.059 0.000 1.413 51 I CB -0.619 37.399 38.000 0.030 0.000 1.073 51 I HN 0.364 nan 8.210 nan 0.000 0.424 52 Q N 0.923 120.704 119.800 -0.033 0.000 2.119 52 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 52 Q C 1.761 177.726 176.000 -0.058 0.000 0.972 52 Q CA 1.247 57.038 55.803 -0.020 0.000 0.847 52 Q CB 0.264 29.021 28.738 0.032 0.000 0.903 52 Q HN 0.340 nan 8.270 nan 0.000 0.433 53 K N 0.038 120.380 120.400 -0.097 0.000 2.354 53 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 53 K C 1.211 177.703 176.600 -0.181 0.000 1.045 53 K CA 0.432 56.664 56.287 -0.091 0.000 1.026 53 K CB 0.309 32.804 32.500 -0.008 0.000 0.866 53 K HN 0.372 nan 8.250 nan 0.000 0.530 54 C N 1.840 120.912 119.300 -0.380 0.000 2.705 54 C HA 0.327 4.787 4.460 -0.000 0.000 0.365 54 C C 0.680 175.572 174.990 -0.163 0.000 1.353 54 C CA -1.248 57.503 59.018 -0.445 0.000 2.339 54 C CB 0.100 27.274 27.740 -0.942 0.000 2.576 54 C HN 0.186 nan 8.230 nan 0.000 0.716 55 K N 1.597 121.986 120.400 -0.018 0.000 2.168 55 K HA 0.216 4.536 4.320 -0.000 0.000 0.258 55 K C -1.641 174.954 176.600 -0.009 0.000 1.010 55 K CA -0.894 55.409 56.287 0.027 0.000 0.929 55 K CB 0.170 32.728 32.500 0.097 0.000 0.998 55 K HN 0.409 nan 8.250 nan 0.000 0.479 56 P HA -0.270 nan 4.420 nan 0.000 0.217 56 P C 0.922 178.150 177.300 -0.120 0.000 1.151 56 P CA 1.405 64.460 63.100 -0.075 0.000 0.849 56 P CB 0.099 31.761 31.700 -0.063 0.000 0.787 57 E N -1.234 118.855 120.200 -0.185 0.000 2.409 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 57 E C 0.733 177.093 176.600 -0.400 0.000 1.024 57 E CA 1.212 57.421 56.400 -0.317 0.000 0.861 57 E CB -0.848 28.607 29.700 -0.408 0.000 0.788 57 E HN 0.362 nan 8.360 nan 0.000 0.521 58 Y N 0.934 121.194 120.300 -0.066 0.000 2.458 58 Y HA 0.211 4.761 4.550 -0.000 0.000 0.256 58 Y C 1.911 177.782 175.900 -0.048 0.000 1.159 58 Y CA -0.281 57.810 58.100 -0.016 0.000 1.261 58 Y CB 0.481 38.962 38.460 0.034 0.000 1.119 58 Y HN -0.119 nan 8.280 nan 0.000 0.524 59 K N 0.020 120.397 120.400 -0.038 0.000 2.002 59 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 59 K C 2.073 178.555 176.600 -0.197 0.000 1.048 59 K CA 1.199 57.411 56.287 -0.124 0.000 0.930 59 K CB -0.932 31.461 32.500 -0.180 0.000 0.714 59 K HN 0.187 nan 8.250 nan 0.000 0.438 60 V N 1.960 121.711 119.914 -0.273 0.000 2.295 60 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 60 V C -0.927 174.827 176.094 -0.567 0.000 1.049 60 V CA 1.817 63.824 62.300 -0.488 0.000 1.024 60 V CB -1.165 30.349 31.823 -0.515 0.000 0.648 60 V HN 0.169 nan 8.190 nan 0.000 0.447 61 P HA -0.174 nan 4.420 nan 0.000 0.216 61 P C 1.689 179.005 177.300 0.027 0.000 1.154 61 P CA 2.024 65.108 63.100 -0.026 0.000 0.865 61 P CB -0.351 31.460 31.700 0.186 0.000 0.789 62 G N -0.259 108.599 108.800 0.096 0.000 2.418 62 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 62 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 62 G C 1.463 176.362 174.900 -0.003 0.000 1.158 62 G CA 0.613 45.793 45.100 0.134 0.000 0.771 62 G HN 0.231 nan 8.290 nan 0.000 0.545 63 L N -0.371 120.765 121.223 -0.145 0.000 2.046 63 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 63 L C 2.533 179.424 176.870 0.036 0.000 1.077 63 L CA 1.452 56.187 54.840 -0.176 0.000 0.747 63 L CB -0.753 41.075 42.059 -0.384 0.000 0.896 63 L HN 0.264 nan 8.230 nan 0.000 0.432 64 Y N -0.893 119.383 120.300 -0.039 0.000 2.333 64 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 64 Y C 2.658 178.567 175.900 0.015 0.000 1.144 64 Y CA 0.935 59.030 58.100 -0.007 0.000 1.228 64 Y CB -1.261 37.189 38.460 -0.015 0.000 0.985 64 Y HN 0.039 nan 8.280 nan 0.000 0.542 65 V N 0.027 120.034 119.914 0.154 0.000 2.358 65 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 65 V C 2.324 178.472 176.094 0.089 0.000 1.047 65 V CA 1.571 63.934 62.300 0.104 0.000 1.035 65 V CB -0.616 31.243 31.823 0.061 0.000 0.658 65 V HN 0.307 nan 8.190 nan 0.000 0.452 66 I N 0.364 120.943 120.570 0.016 0.000 2.142 66 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 66 I C 2.398 178.560 176.117 0.075 0.000 1.078 66 I CA 2.248 63.429 61.300 -0.198 0.000 1.343 66 I CB -0.558 37.251 38.000 -0.318 0.000 1.046 66 I HN 0.385 nan 8.210 nan 0.000 0.405 67 D N 0.531 121.110 120.400 0.298 0.000 2.092 67 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 67 D C 2.304 178.732 176.300 0.212 0.000 0.994 67 D CA 1.882 56.135 54.000 0.421 0.000 0.828 67 D CB 0.011 41.055 40.800 0.408 0.000 0.963 67 D HN 0.126 nan 8.370 nan 0.000 0.450 68 S N -1.201 114.581 115.700 0.136 0.000 2.368 68 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 68 S C 2.123 176.752 174.600 0.048 0.000 1.030 68 S CA 0.989 59.232 58.200 0.071 0.000 0.999 68 S CB -0.432 62.797 63.200 0.049 0.000 0.844 68 S HN 0.348 nan 8.310 nan 0.000 0.459 69 I N 1.795 122.384 120.570 0.031 0.000 2.142 69 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 69 I C 2.487 178.582 176.117 -0.037 0.000 1.078 69 I CA 1.480 62.735 61.300 -0.075 0.000 1.343 69 I CB -0.510 37.389 38.000 -0.168 0.000 1.046 69 I HN 0.362 nan 8.210 nan 0.000 0.405 70 V N -0.646 119.298 119.914 0.050 0.000 2.427 70 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 70 V C 2.494 178.614 176.094 0.042 0.000 1.051 70 V CA 1.368 63.704 62.300 0.059 0.000 1.048 70 V CB -0.831 30.957 31.823 -0.058 0.000 0.666 70 V HN 0.306 nan 8.190 nan 0.000 0.456 71 R N 0.476 121.011 120.500 0.058 0.000 2.115 71 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 71 R C 2.292 178.645 176.300 0.089 0.000 1.100 71 R CA 1.608 57.747 56.100 0.066 0.000 0.980 71 R CB -0.789 29.556 30.300 0.076 0.000 0.875 71 R HN 0.661 nan 8.270 nan 0.000 0.445 72 Q N 0.859 120.710 119.800 0.084 0.000 2.079 72 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 72 Q C 2.113 178.214 176.000 0.169 0.000 0.974 72 Q CA 1.941 57.810 55.803 0.111 0.000 0.840 72 Q CB -0.313 28.469 28.738 0.074 0.000 0.898 72 Q HN 0.160 nan 8.270 nan 0.000 0.430 73 S N -0.593 115.237 115.700 0.216 0.000 2.368 73 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 73 S C 1.905 176.719 174.600 0.357 0.000 1.030 73 S CA 1.212 59.675 58.200 0.438 0.000 0.999 73 S CB -0.125 63.355 63.200 0.468 0.000 0.844 73 S HN 0.450 nan 8.310 nan 0.000 0.459 74 R N -0.659 119.956 120.500 0.191 0.000 2.081 74 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 74 R C 2.394 178.756 176.300 0.104 0.000 1.131 74 R CA 1.700 57.869 56.100 0.115 0.000 0.960 74 R CB -0.529 29.795 30.300 0.040 0.000 0.856 74 R HN 0.623 nan 8.270 nan 0.000 0.436 75 H N 0.369 119.448 119.070 0.016 0.000 2.357 75 H HA -0.072 4.484 4.556 0.000 0.000 0.301 75 H C 2.071 177.350 175.328 -0.081 0.000 1.082 75 H CA 1.798 57.831 56.048 -0.025 0.000 1.342 75 H CB 0.144 29.889 29.762 -0.028 0.000 1.389 75 H HN 0.141 nan 8.280 nan 0.000 0.511 76 Q N -1.234 118.421 119.800 -0.242 0.000 2.137 76 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 76 Q C 0.780 176.398 176.000 -0.636 0.000 0.960 76 Q CA 1.405 56.873 55.803 -0.558 0.000 0.847 76 Q CB 0.195 28.499 28.738 -0.723 0.000 0.915 76 Q HN 0.542 nan 8.270 nan 0.000 0.448 77 F N -1.135 118.777 119.950 -0.063 0.000 2.746 77 F HA 0.400 4.927 4.527 0.000 0.000 0.313 77 F C 0.704 176.465 175.800 -0.065 0.000 1.095 77 F CA 0.240 58.206 58.000 -0.057 0.000 1.224 77 F CB 1.483 40.460 39.000 -0.037 0.000 1.060 77 F HN 0.100 nan 8.300 nan 0.000 0.584 78 G N 0.878 109.719 108.800 0.069 0.000 2.675 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 78 G C -0.032 174.888 174.900 0.035 0.000 1.215 78 G CA -0.585 44.532 45.100 0.027 0.000 0.777 78 G HN 0.178 nan 8.290 nan 0.000 0.638 79 Q N -0.090 119.714 119.800 0.005 0.000 2.079 79 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 79 Q C 2.059 178.037 176.000 -0.036 0.000 0.974 79 Q CA 1.598 57.392 55.803 -0.016 0.000 0.840 79 Q CB 0.032 28.756 28.738 -0.022 0.000 0.898 79 Q HN 0.624 nan 8.270 nan 0.000 0.430 80 E N 0.260 120.443 120.200 -0.030 0.000 2.371 80 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 80 E C 1.430 177.997 176.600 -0.054 0.000 1.012 80 E CA 0.614 56.989 56.400 -0.042 0.000 0.860 80 E CB 0.258 29.938 29.700 -0.032 0.000 0.811 80 E HN 0.123 nan 8.360 nan 0.000 0.502 81 K N 0.776 121.152 120.400 -0.041 0.000 2.352 81 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 81 K C 0.110 176.641 176.600 -0.114 0.000 1.038 81 K CA -0.058 56.191 56.287 -0.064 0.000 1.023 81 K CB -0.189 32.301 32.500 -0.017 0.000 0.840 81 K HN 0.071 nan 8.250 nan 0.000 0.519 82 D N 1.246 121.609 120.400 -0.062 0.000 2.581 82 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 82 D C 1.232 177.400 176.300 -0.220 0.000 1.145 82 D CA 0.105 54.054 54.000 -0.084 0.000 0.866 82 D CB 0.920 41.721 40.800 0.000 0.000 1.151 82 D HN -0.057 nan 8.370 nan 0.000 0.500 83 V N 1.942 121.600 119.914 -0.427 0.000 3.052 83 V HA 0.046 4.166 4.120 -0.000 0.000 0.254 83 V C 1.732 177.509 176.094 -0.529 0.000 1.100 83 V CA 0.587 62.483 62.300 -0.675 0.000 1.112 83 V CB -0.907 30.124 31.823 -1.320 0.000 0.738 83 V HN 0.444 nan 8.190 nan 0.000 0.469 84 F N 2.015 121.842 119.950 -0.205 0.000 2.098 84 F HA 0.234 4.761 4.527 0.000 0.000 0.294 84 F C 2.807 178.677 175.800 0.118 0.000 1.107 84 F CA 1.883 59.855 58.000 -0.047 0.000 1.234 84 F CB -1.101 37.950 39.000 0.085 0.000 1.002 84 F HN 0.206 nan 8.300 nan 0.000 0.472 85 A N 0.531 123.484 122.820 0.222 0.000 1.873 85 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 85 A C -0.120 177.586 177.584 0.203 0.000 1.193 85 A CA 1.978 54.037 52.037 0.037 0.000 0.629 85 A CB -2.121 16.513 19.000 -0.609 0.000 0.826 85 A HN 0.230 nan 8.150 nan 0.000 0.447 86 P HA -0.172 nan 4.420 nan 0.000 0.216 86 P C 1.662 179.041 177.300 0.132 0.000 1.150 86 P CA 1.685 64.838 63.100 0.089 0.000 0.843 86 P CB -0.043 31.650 31.700 -0.011 0.000 0.787 87 R N -1.116 119.444 120.500 0.101 0.000 2.073 87 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 87 R C 1.974 178.345 176.300 0.118 0.000 1.120 87 R CA 1.343 57.491 56.100 0.080 0.000 0.967 87 R CB -1.511 28.826 30.300 0.062 0.000 0.862 87 R HN 0.019 nan 8.270 nan 0.000 0.436 88 F N 0.837 120.936 119.950 0.248 0.000 2.192 88 F HA -0.198 4.329 4.527 0.000 0.000 0.301 88 F C 2.476 178.400 175.800 0.206 0.000 1.079 88 F CA 1.755 59.914 58.000 0.264 0.000 1.303 88 F CB -0.675 38.539 39.000 0.357 0.000 1.024 88 F HN 0.210 nan 8.300 nan 0.000 0.494 89 S N -0.371 115.577 115.700 0.414 0.000 2.481 89 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 89 S C 1.818 176.505 174.600 0.145 0.000 0.996 89 S CA 0.891 59.229 58.200 0.231 0.000 0.942 89 S CB -0.528 62.857 63.200 0.308 0.000 0.768 89 S HN 0.297 nan 8.310 nan 0.000 0.520 90 N N 3.340 122.127 118.700 0.146 0.000 2.069 90 N HA -0.029 4.711 4.740 -0.000 0.000 0.191 90 N C 0.976 176.544 175.510 0.097 0.000 1.031 90 N CA 1.527 54.636 53.050 0.098 0.000 0.852 90 N CB -0.574 37.957 38.487 0.073 0.000 1.018 90 N HN 0.492 nan 8.380 nan 0.000 0.423 91 N N 0.093 118.870 118.700 0.130 0.000 2.205 91 N HA 0.141 4.881 4.740 -0.000 0.000 0.201 91 N C 1.334 176.938 175.510 0.158 0.000 1.128 91 N CA -0.148 52.981 53.050 0.130 0.000 0.867 91 N CB 0.464 39.032 38.487 0.135 0.000 0.996 91 N HN 0.213 nan 8.380 nan 0.000 0.503 92 I N 0.967 121.633 120.570 0.160 0.000 2.335 92 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 92 I C 1.569 177.809 176.117 0.206 0.000 1.129 92 I CA 0.950 62.363 61.300 0.189 0.000 1.402 92 I CB 0.170 38.188 38.000 0.031 0.000 1.069 92 I HN -0.005 nan 8.210 nan 0.000 0.424 93 I N 0.339 120.982 120.570 0.121 0.000 2.179 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 93 I C 2.758 178.978 176.117 0.172 0.000 1.088 93 I CA 1.867 63.239 61.300 0.121 0.000 1.357 93 I CB -1.654 36.387 38.000 0.069 0.000 1.051 93 I HN 0.383 nan 8.210 nan 0.000 0.409 94 S N 0.028 115.813 115.700 0.143 0.000 2.368 94 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 94 S C 2.026 176.711 174.600 0.143 0.000 1.029 94 S CA 1.600 59.877 58.200 0.129 0.000 0.988 94 S CB -1.091 62.169 63.200 0.099 0.000 0.838 94 S HN 0.381 nan 8.310 nan 0.000 0.462 95 T N 1.852 116.508 114.554 0.170 0.000 2.665 95 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 95 T C 1.290 176.027 174.700 0.061 0.000 1.035 95 T CA 1.761 63.943 62.100 0.136 0.000 1.151 95 T CB -0.639 68.348 68.868 0.198 0.000 0.862 95 T HN 0.410 nan 8.240 nan 0.000 0.438 96 F N 1.213 121.179 119.950 0.027 0.000 2.293 96 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 96 F C 2.684 178.543 175.800 0.098 0.000 1.086 96 F CA 0.683 58.677 58.000 -0.010 0.000 1.375 96 F CB -0.392 38.637 39.000 0.049 0.000 1.045 96 F HN 0.170 nan 8.300 nan 0.000 0.516 97 Q N 0.220 120.187 119.800 0.279 0.000 2.050 97 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 97 Q C 2.014 178.090 176.000 0.127 0.000 0.980 97 Q CA 1.585 57.521 55.803 0.221 0.000 0.840 97 Q CB -0.081 28.747 28.738 0.149 0.000 0.898 97 Q HN 0.329 nan 8.270 nan 0.000 0.424 98 N N 0.492 119.227 118.700 0.058 0.000 2.120 98 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 98 N C 1.904 177.369 175.510 -0.075 0.000 1.024 98 N CA 0.955 54.003 53.050 -0.003 0.000 0.852 98 N CB -0.382 38.098 38.487 -0.012 0.000 1.003 98 N HN 0.251 nan 8.380 nan 0.000 0.424 99 L N -0.231 120.878 121.223 -0.189 0.000 2.043 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 99 L C 1.576 178.265 176.870 -0.301 0.000 1.075 99 L CA 1.285 55.900 54.840 -0.375 0.000 0.752 99 L CB -0.515 41.080 42.059 -0.773 0.000 0.891 99 L HN 0.177 nan 8.230 nan 0.000 0.432 100 Y N -0.685 119.571 120.300 -0.073 0.000 2.578 100 Y HA -0.024 4.526 4.550 -0.000 0.000 0.297 100 Y C 1.841 177.717 175.900 -0.040 0.000 1.176 100 Y CA 0.183 58.259 58.100 -0.041 0.000 1.315 100 Y CB -0.398 38.065 38.460 0.005 0.000 1.031 100 Y HN 0.011 nan 8.280 nan 0.000 0.524 101 R N 0.130 120.665 120.500 0.059 0.000 2.404 101 R HA 0.071 4.410 4.340 -0.000 0.000 0.236 101 R C 0.391 176.680 176.300 -0.018 0.000 1.044 101 R CA -0.070 56.042 56.100 0.020 0.000 1.133 101 R CB -0.739 29.562 30.300 0.003 0.000 1.142 101 R HN 0.339 nan 8.270 nan 0.000 0.512 102 C N -1.586 117.697 119.300 -0.028 0.000 2.396 102 C HA 0.604 5.063 4.460 -0.000 0.000 0.359 102 C C -2.141 172.827 174.990 -0.036 0.000 1.307 102 C CA -2.551 56.430 59.018 -0.062 0.000 2.392 102 C CB 0.946 28.623 27.740 -0.105 0.000 2.245 102 C HN 0.105 nan 8.230 nan 0.000 0.615 103 P HA 0.233 nan 4.420 nan 0.000 0.269 103 P C 0.956 178.244 177.300 -0.021 0.000 1.215 103 P CA 0.564 63.641 63.100 -0.038 0.000 0.780 103 P CB 0.232 31.900 31.700 -0.054 0.000 0.898 104 G N 2.010 110.804 108.800 -0.011 0.000 2.442 104 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 104 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 104 G C 1.051 175.951 174.900 -0.001 0.000 1.141 104 G CA 0.814 45.914 45.100 0.001 0.000 0.763 104 G HN 0.649 nan 8.290 nan 0.000 0.554 105 D N 0.448 120.840 120.400 -0.012 0.000 2.348 105 D HA -0.060 4.579 4.640 -0.000 0.000 0.216 105 D C 0.999 177.288 176.300 -0.019 0.000 0.970 105 D CA 0.776 54.768 54.000 -0.013 0.000 0.889 105 D CB -0.328 40.462 40.800 -0.017 0.000 0.912 105 D HN 0.162 nan 8.370 nan 0.000 0.524 106 D N 0.202 120.582 120.400 -0.033 0.000 2.348 106 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 106 D C 1.876 178.150 176.300 -0.044 0.000 0.998 106 D CA 0.169 54.134 54.000 -0.059 0.000 0.873 106 D CB 0.263 41.002 40.800 -0.102 0.000 0.925 106 D HN 0.177 nan 8.370 nan 0.000 0.524 107 K N 0.706 121.111 120.400 0.008 0.000 2.057 107 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 107 K C 2.089 178.729 176.600 0.067 0.000 1.049 107 K CA 0.941 57.273 56.287 0.076 0.000 0.931 107 K CB -0.477 32.089 32.500 0.109 0.000 0.714 107 K HN 0.173 nan 8.250 nan 0.000 0.440 108 S N 1.267 116.988 115.700 0.035 0.000 2.419 108 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 108 S C 1.881 176.493 174.600 0.021 0.000 1.019 108 S CA 1.100 59.318 58.200 0.030 0.000 0.982 108 S CB -0.133 63.079 63.200 0.019 0.000 0.789 108 S HN 0.269 nan 8.310 nan 0.000 0.490 109 K N 0.899 121.300 120.400 0.002 0.000 2.103 109 K HA 0.195 4.514 4.320 -0.000 0.000 0.204 109 K C 2.021 178.600 176.600 -0.034 0.000 1.052 109 K CA 1.299 57.588 56.287 0.002 0.000 0.945 109 K CB -0.354 32.130 32.500 -0.026 0.000 0.722 109 K HN 0.402 nan 8.250 nan 0.000 0.443 110 I N 0.294 120.815 120.570 -0.082 0.000 2.179 110 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 110 I C 2.284 178.387 176.117 -0.023 0.000 1.088 110 I CA 0.980 62.208 61.300 -0.120 0.000 1.357 110 I CB -0.266 37.601 38.000 -0.222 0.000 1.051 110 I HN -0.025 nan 8.210 nan 0.000 0.409 111 V N 1.042 120.986 119.914 0.050 0.000 2.515 111 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 111 V C 2.626 178.717 176.094 -0.004 0.000 1.058 111 V CA 1.711 64.042 62.300 0.052 0.000 1.064 111 V CB -0.525 31.345 31.823 0.079 0.000 0.675 111 V HN 0.334 nan 8.190 nan 0.000 0.461 112 R N -0.858 119.637 120.500 -0.008 0.000 2.083 112 R HA -0.145 4.194 4.340 -0.000 0.000 0.237 112 R C 2.179 178.439 176.300 -0.066 0.000 1.137 112 R CA 1.772 57.862 56.100 -0.016 0.000 0.951 112 R CB -0.614 29.690 30.300 0.008 0.000 0.851 112 R HN 0.442 nan 8.270 nan 0.000 0.434 113 V N 1.526 121.361 119.914 -0.130 0.000 2.343 113 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 113 V C 2.314 178.074 176.094 -0.557 0.000 1.051 113 V CA 1.653 63.748 62.300 -0.343 0.000 1.036 113 V CB -0.382 31.193 31.823 -0.413 0.000 0.654 113 V HN 0.300 nan 8.190 nan 0.000 0.451 114 L N -0.072 120.931 121.223 -0.365 0.000 2.056 114 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 114 L C 2.443 179.317 176.870 0.006 0.000 1.078 114 L CA 1.405 56.128 54.840 -0.195 0.000 0.749 114 L CB -0.688 41.321 42.059 -0.082 0.000 0.901 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 N N 0.149 118.845 118.700 -0.007 0.000 2.120 115 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 115 N C 1.890 177.447 175.510 0.078 0.000 1.024 115 N CA 1.254 54.329 53.050 0.041 0.000 0.852 115 N CB -0.305 38.196 38.487 0.022 0.000 1.003 115 N HN 0.255 nan 8.380 nan 0.000 0.424 116 L N -1.149 120.112 121.223 0.062 0.000 2.109 116 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 116 L C 2.062 179.104 176.870 0.287 0.000 1.086 116 L CA 0.609 55.525 54.840 0.127 0.000 0.760 116 L CB -0.312 41.801 42.059 0.090 0.000 0.910 116 L HN 0.207 nan 8.230 nan 0.000 0.437 117 W N 0.543 121.909 121.300 0.110 0.000 2.355 117 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 117 W C 2.713 179.302 176.519 0.117 0.000 1.206 117 W CA 0.974 58.407 57.345 0.146 0.000 1.284 117 W CB -1.031 28.584 29.460 0.257 0.000 1.145 117 W HN 0.273 nan 8.180 nan 0.000 0.502 118 Q N 0.612 120.617 119.800 0.341 0.000 2.045 118 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 118 Q C 2.432 178.518 176.000 0.143 0.000 0.991 118 Q CA 2.255 58.178 55.803 0.199 0.000 0.851 118 Q CB -0.407 28.416 28.738 0.142 0.000 0.911 118 Q HN 0.005 nan 8.270 nan 0.000 0.418 119 K N 0.296 120.775 120.400 0.131 0.000 2.026 119 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 119 K C 1.133 177.785 176.600 0.086 0.000 1.048 119 K CA 1.471 57.814 56.287 0.092 0.000 0.929 119 K CB -0.165 32.382 32.500 0.078 0.000 0.713 119 K HN 0.320 nan 8.250 nan 0.000 0.439 120 N N 1.876 120.641 118.700 0.109 0.000 2.398 120 N HA -0.031 4.708 4.740 -0.000 0.000 0.188 120 N C -0.493 175.048 175.510 0.053 0.000 1.122 120 N CA 0.158 53.257 53.050 0.081 0.000 0.866 120 N CB -0.055 38.489 38.487 0.095 0.000 0.970 120 N HN 0.236 nan 8.380 nan 0.000 0.462 121 N N 0.231 118.972 118.700 0.068 0.000 2.735 121 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 121 N C 0.946 176.435 175.510 -0.034 0.000 1.083 121 N CA 0.251 53.323 53.050 0.038 0.000 0.703 121 N CB -1.485 37.013 38.487 0.020 0.000 1.005 121 N HN 0.082 nan 8.380 nan 0.000 0.550 122 V N -1.526 118.350 119.914 -0.065 0.000 2.427 122 V HA -0.044 4.075 4.120 -0.000 0.000 0.248 122 V C 0.975 176.671 176.094 -0.663 0.000 1.051 122 V CA 1.739 63.821 62.300 -0.363 0.000 1.048 122 V CB -0.251 31.274 31.823 -0.496 0.000 0.666 122 V HN 0.262 nan 8.190 nan 0.000 0.456 123 F N -0.528 119.345 119.950 -0.127 0.000 2.598 123 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 123 F C 0.443 176.233 175.800 -0.018 0.000 1.057 123 F CA -1.455 56.492 58.000 -0.088 0.000 0.957 123 F CB 1.217 40.157 39.000 -0.099 0.000 1.278 123 F HN -0.169 nan 8.300 nan 0.000 0.484 124 K N -0.419 120.098 120.400 0.196 0.000 2.168 124 K HA 0.254 4.573 4.320 -0.000 0.000 0.258 124 K C 0.824 177.492 176.600 0.114 0.000 1.010 124 K CA -0.288 56.067 56.287 0.114 0.000 0.929 124 K CB 0.993 33.542 32.500 0.081 0.000 0.998 124 K HN 0.593 nan 8.250 nan 0.000 0.479 125 S N 0.925 116.673 115.700 0.079 0.000 2.382 125 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 125 S C 1.518 176.148 174.600 0.050 0.000 1.027 125 S CA 1.704 59.943 58.200 0.066 0.000 0.991 125 S CB -0.282 62.947 63.200 0.050 0.000 0.823 125 S HN 0.728 nan 8.310 nan 0.000 0.469 126 E N -0.155 120.072 120.200 0.045 0.000 2.478 126 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 126 E C 1.454 178.070 176.600 0.026 0.000 1.046 126 E CA 0.497 56.916 56.400 0.032 0.000 0.870 126 E CB -0.065 29.653 29.700 0.030 0.000 0.818 126 E HN 0.468 nan 8.360 nan 0.000 0.527 127 I N 0.766 121.358 120.570 0.036 0.000 2.899 127 I HA -0.058 4.112 4.170 -0.000 0.000 0.257 127 I C 2.333 178.431 176.117 -0.032 0.000 1.115 127 I CA 0.180 61.481 61.300 0.001 0.000 1.451 127 I CB -0.546 37.469 38.000 0.026 0.000 1.251 127 I HN 0.135 nan 8.210 nan 0.000 0.456 128 I N 1.127 121.715 120.570 0.030 0.000 2.286 128 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 128 I C 2.564 178.683 176.117 0.003 0.000 1.115 128 I CA 1.297 62.620 61.300 0.037 0.000 1.392 128 I CB -0.849 37.235 38.000 0.141 0.000 1.065 128 I HN 0.309 nan 8.210 nan 0.000 0.418 129 Q N 0.393 120.201 119.800 0.014 0.000 2.020 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 129 Q C -0.054 175.939 176.000 -0.012 0.000 0.982 129 Q CA 1.688 57.495 55.803 0.007 0.000 0.838 129 Q CB -2.035 26.712 28.738 0.014 0.000 0.899 129 Q HN 0.352 nan 8.270 nan 0.000 0.423 130 P HA -0.145 nan 4.420 nan 0.000 0.216 130 P C 1.560 178.832 177.300 -0.046 0.000 1.153 130 P CA 1.096 64.180 63.100 -0.026 0.000 0.858 130 P CB -0.228 31.459 31.700 -0.022 0.000 0.789 131 L N -1.613 119.550 121.223 -0.100 0.000 2.043 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 131 L C 2.502 179.337 176.870 -0.059 0.000 1.075 131 L CA 1.529 56.265 54.840 -0.175 0.000 0.752 131 L CB -1.101 40.688 42.059 -0.450 0.000 0.891 131 L HN -0.011 nan 8.230 nan 0.000 0.432 132 L N -0.651 120.549 121.223 -0.038 0.000 2.093 132 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 132 L C 2.299 179.161 176.870 -0.014 0.000 1.085 132 L CA 0.960 55.798 54.840 -0.002 0.000 0.755 132 L CB -0.636 41.427 42.059 0.006 0.000 0.904 132 L HN 0.284 nan 8.230 nan 0.000 0.435 133 D N -0.077 120.309 120.400 -0.023 0.000 2.123 133 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 133 D C 2.309 178.570 176.300 -0.064 0.000 0.992 133 D CA 1.375 55.355 54.000 -0.034 0.000 0.833 133 D CB -0.142 40.643 40.800 -0.025 0.000 0.954 133 D HN 0.297 nan 8.370 nan 0.000 0.455 134 M N 0.614 120.173 119.600 -0.068 0.000 2.080 134 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 134 M C 2.366 178.454 176.300 -0.354 0.000 1.068 134 M CA 1.548 56.761 55.300 -0.146 0.000 1.109 134 M CB -0.243 32.338 32.600 -0.031 0.000 1.342 134 M HN -0.003 nan 8.290 nan 0.000 0.405 135 A N 0.355 123.021 122.820 -0.256 0.000 1.892 135 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 135 A C 2.306 179.785 177.584 -0.175 0.000 1.188 135 A CA 2.224 54.115 52.037 -0.243 0.000 0.631 135 A CB -1.055 17.994 19.000 0.082 0.000 0.822 135 A HN 0.544 nan 8.150 nan 0.000 0.447 136 A N -0.732 122.028 122.820 -0.100 0.000 2.066 136 A HA 0.317 4.637 4.320 -0.000 0.000 0.218 136 A C 2.304 179.836 177.584 -0.086 0.000 1.157 136 A CA 1.582 53.577 52.037 -0.070 0.000 0.670 136 A CB -0.697 18.279 19.000 -0.040 0.000 0.804 136 A HN 1.058 nan 8.150 nan 0.000 0.453 137 A N -0.526 122.224 122.820 -0.116 0.000 2.119 137 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 137 A C 1.222 178.743 177.584 -0.105 0.000 1.153 137 A CA 0.121 52.099 52.037 -0.098 0.000 0.692 137 A CB -0.348 18.597 19.000 -0.093 0.000 0.799 137 A HN 0.458 nan 8.150 nan 0.000 0.458 138 L N 0.000 121.135 121.223 -0.147 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 138 L CB 0.000 41.957 42.059 -0.170 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502