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 2i3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIRPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.469 175.510 -0.068 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 T N -0.442 114.031 114.554 -0.135 0.000 2.937 3 T HA 0.171 4.520 4.350 -0.001 0.000 0.316 3 T C 0.253 174.689 174.700 -0.441 0.000 1.079 3 T CA 0.008 61.919 62.100 -0.315 0.000 1.131 3 T CB 0.681 69.272 68.868 -0.460 0.000 1.000 3 T HN 0.298 nan 8.240 nan 0.000 0.549 4 K N 2.317 122.495 120.400 -0.370 0.000 2.414 4 K HA 0.335 4.654 4.320 -0.001 0.000 0.251 4 K C -0.992 175.475 176.600 -0.221 0.000 1.037 4 K CA -0.567 55.580 56.287 -0.233 0.000 0.980 4 K CB 0.379 32.818 32.500 -0.102 0.000 1.280 4 K HN 0.501 nan 8.250 nan 0.000 0.451 5 Y N 1.151 121.503 120.300 0.087 0.000 2.397 5 Y HA 0.007 4.556 4.550 -0.001 0.000 0.335 5 Y C 0.952 176.927 175.900 0.126 0.000 1.213 5 Y CA -0.750 57.428 58.100 0.129 0.000 1.391 5 Y CB 0.309 38.916 38.460 0.244 0.000 1.293 5 Y HN 0.522 nan 8.280 nan 0.000 0.557 6 N N 1.881 120.768 118.700 0.312 0.000 2.497 6 N HA 0.003 4.742 4.740 -0.001 0.000 0.271 6 N C 0.944 176.578 175.510 0.206 0.000 1.142 6 N CA -0.141 53.030 53.050 0.201 0.000 0.965 6 N CB 0.796 39.369 38.487 0.143 0.000 1.077 6 N HN 0.681 nan 8.380 nan 0.000 0.462 7 K N 2.763 123.228 120.400 0.108 0.000 2.074 7 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 7 K C 0.944 177.461 176.600 -0.139 0.000 1.048 7 K CA 1.703 57.986 56.287 -0.006 0.000 0.926 7 K CB 0.032 32.527 32.500 -0.008 0.000 0.713 7 K HN 0.715 nan 8.250 nan 0.000 0.444 8 E N -0.523 119.655 120.200 -0.037 0.000 2.106 8 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 8 E C 1.778 178.397 176.600 0.032 0.000 0.984 8 E CA 1.094 57.470 56.400 -0.039 0.000 0.806 8 E CB -0.173 29.529 29.700 0.004 0.000 0.750 8 E HN 0.377 nan 8.360 nan 0.000 0.458 9 F N 1.319 121.246 119.950 -0.038 0.000 2.186 9 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 9 F C 1.711 177.520 175.800 0.016 0.000 1.090 9 F CA 1.116 59.111 58.000 -0.009 0.000 1.307 9 F CB -0.092 38.904 39.000 -0.005 0.000 1.019 9 F HN -0.097 nan 8.300 nan 0.000 0.489 10 L N -0.313 120.799 121.223 -0.185 0.000 2.056 10 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 10 L C 2.527 179.214 176.870 -0.305 0.000 1.078 10 L CA 1.040 55.704 54.840 -0.294 0.000 0.749 10 L CB -0.809 41.224 42.059 -0.043 0.000 0.901 10 L HN 0.222 nan 8.230 nan 0.000 0.433 11 L N -1.268 119.704 121.223 -0.417 0.000 1.994 11 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 11 L C 2.669 179.451 176.870 -0.147 0.000 1.071 11 L CA 1.602 56.194 54.840 -0.413 0.000 0.745 11 L CB -0.635 41.166 42.059 -0.429 0.000 0.892 11 L HN 0.202 nan 8.230 nan 0.000 0.431 12 Y N 0.075 120.264 120.300 -0.186 0.000 2.181 12 Y HA -0.278 4.272 4.550 -0.001 0.000 0.288 12 Y C 2.295 178.159 175.900 -0.059 0.000 1.146 12 Y CA 1.601 59.651 58.100 -0.083 0.000 1.164 12 Y CB -0.146 38.290 38.460 -0.040 0.000 0.982 12 Y HN 0.065 nan 8.280 nan 0.000 0.515 13 L N 0.779 121.963 121.223 -0.066 0.000 2.093 13 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 13 L C 2.428 179.270 176.870 -0.048 0.000 1.085 13 L CA 1.975 56.747 54.840 -0.115 0.000 0.755 13 L CB -1.290 40.497 42.059 -0.454 0.000 0.904 13 L HN 0.275 nan 8.230 nan 0.000 0.435 14 A N -0.500 122.267 122.820 -0.087 0.000 1.933 14 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 14 A C 2.324 179.897 177.584 -0.019 0.000 1.175 14 A CA 1.563 53.591 52.037 -0.015 0.000 0.628 14 A CB -1.515 17.508 19.000 0.038 0.000 0.814 14 A HN 0.520 nan 8.150 nan 0.000 0.444 15 G N -1.723 107.027 108.800 -0.083 0.000 2.402 15 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 15 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 15 G C 1.447 176.267 174.900 -0.134 0.000 1.162 15 G CA 1.018 46.048 45.100 -0.117 0.000 0.777 15 G HN 0.456 nan 8.290 nan 0.000 0.539 16 F N 1.013 120.781 119.950 -0.303 0.000 2.146 16 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 16 F C 2.713 178.450 175.800 -0.105 0.000 1.096 16 F CA 1.026 58.878 58.000 -0.247 0.000 1.275 16 F CB -0.013 38.847 39.000 -0.233 0.000 1.008 16 F HN -0.003 nan 8.300 nan 0.000 0.480 17 V N 0.060 120.063 119.914 0.149 0.000 2.295 17 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 17 V C 2.008 178.106 176.094 0.006 0.000 1.049 17 V CA 2.186 64.575 62.300 0.149 0.000 1.024 17 V CB -0.667 31.334 31.823 0.297 0.000 0.648 17 V HN 0.241 nan 8.190 nan 0.000 0.447 18 D N 0.289 120.675 120.400 -0.023 0.000 2.221 18 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 18 D C 1.988 178.218 176.300 -0.116 0.000 0.982 18 D CA 1.551 55.519 54.000 -0.053 0.000 0.857 18 D CB -0.252 40.517 40.800 -0.050 0.000 0.934 18 D HN 0.505 nan 8.370 nan 0.000 0.475 19 G N 0.124 108.799 108.800 -0.207 0.000 2.610 19 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.215 19 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.215 19 G C 1.151 175.869 174.900 -0.303 0.000 1.243 19 G CA 0.236 45.166 45.100 -0.282 0.000 0.847 19 G HN 0.070 nan 8.290 nan 0.000 0.560 20 D N 0.610 120.737 120.400 -0.455 0.000 2.360 20 D HA 0.175 4.814 4.640 -0.001 0.000 0.210 20 D C 1.529 177.718 176.300 -0.185 0.000 1.047 20 D CA 0.198 53.986 54.000 -0.353 0.000 0.854 20 D CB 0.375 40.862 40.800 -0.521 0.000 0.936 20 D HN 0.262 nan 8.370 nan 0.000 0.514 21 G N -0.189 108.532 108.800 -0.132 0.000 2.621 21 G HA2 0.391 4.351 3.960 -0.001 0.000 0.271 21 G HA3 0.391 4.351 3.960 -0.001 0.000 0.271 21 G C -0.452 174.400 174.900 -0.080 0.000 1.236 21 G CA -0.151 44.904 45.100 -0.076 0.000 0.958 21 G HN 0.068 nan 8.290 nan 0.000 0.512 22 S N -1.285 114.356 115.700 -0.099 0.000 2.563 22 S HA 0.431 4.900 4.470 -0.001 0.000 0.279 22 S C -1.129 173.470 174.600 -0.001 0.000 1.155 22 S CA -0.675 57.495 58.200 -0.049 0.000 0.928 22 S CB 0.793 63.950 63.200 -0.071 0.000 1.107 22 S HN 0.464 nan 8.310 nan 0.000 0.462 23 I N 5.573 126.185 120.570 0.070 0.000 2.354 23 I HA 0.466 4.635 4.170 -0.001 0.000 0.286 23 I C -0.767 175.394 176.117 0.073 0.000 1.007 23 I CA -0.516 60.864 61.300 0.133 0.000 1.167 23 I CB 1.151 39.251 38.000 0.166 0.000 1.320 23 I HN 0.531 nan 8.210 nan 0.000 0.458 24 I N 5.778 126.387 120.570 0.066 0.000 2.404 24 I HA 0.643 4.812 4.170 -0.001 0.000 0.293 24 I C 0.035 176.182 176.117 0.050 0.000 0.992 24 I CA -0.577 60.748 61.300 0.041 0.000 1.149 24 I CB 1.970 39.980 38.000 0.016 0.000 1.315 24 I HN 0.533 nan 8.210 nan 0.000 0.446 25 A N 6.171 129.016 122.820 0.041 0.000 2.335 25 A HA 0.736 5.055 4.320 -0.001 0.000 0.304 25 A C -0.746 176.853 177.584 0.024 0.000 1.118 25 A CA -0.486 51.576 52.037 0.041 0.000 0.757 25 A CB 1.071 20.101 19.000 0.050 0.000 1.188 25 A HN 0.762 nan 8.150 nan 0.000 0.460 26 Q N 0.694 120.506 119.800 0.020 0.000 2.433 26 Q HA 0.675 5.014 4.340 -0.001 0.000 0.279 26 Q C -1.518 174.483 176.000 0.003 0.000 1.105 26 Q CA -0.859 54.950 55.803 0.011 0.000 0.815 26 Q CB 2.563 31.310 28.738 0.015 0.000 1.403 26 Q HN 0.638 nan 8.270 nan 0.000 0.435 27 I N 1.422 121.996 120.570 0.006 0.000 2.390 27 I HA 0.317 4.487 4.170 -0.001 0.000 0.283 27 I C -0.639 175.515 176.117 0.063 0.000 1.016 27 I CA -0.267 61.046 61.300 0.022 0.000 1.151 27 I CB 1.155 39.148 38.000 -0.012 0.000 1.293 27 I HN 0.259 nan 8.210 nan 0.000 0.458 28 R N 7.216 127.740 120.500 0.041 0.000 2.229 28 R HA 0.427 4.766 4.340 -0.001 0.000 0.328 28 R C -2.458 173.854 176.300 0.020 0.000 1.009 28 R CA -1.675 54.435 56.100 0.017 0.000 0.864 28 R CB 0.811 31.082 30.300 -0.048 0.000 1.085 28 R HN 0.286 nan 8.270 nan 0.000 0.453 29 P HA 0.016 nan 4.420 nan 0.000 0.276 29 P C -0.988 176.230 177.300 -0.138 0.000 1.243 29 P CA -0.038 62.996 63.100 -0.110 0.000 0.768 29 P CB 0.720 32.400 31.700 -0.033 0.000 0.856 30 N N 3.155 121.740 118.700 -0.190 0.000 2.578 30 N HA 0.025 4.765 4.740 -0.001 0.000 0.282 30 N C 0.458 175.997 175.510 0.048 0.000 1.119 30 N CA -0.235 52.803 53.050 -0.021 0.000 0.948 30 N CB 1.359 39.881 38.487 0.058 0.000 1.546 30 N HN 0.131 nan 8.380 nan 0.000 0.525 31 Q N 0.888 120.700 119.800 0.020 0.000 2.452 31 Q HA 0.022 4.362 4.340 -0.001 0.000 0.214 31 Q C 1.025 177.045 176.000 0.034 0.000 0.966 31 Q CA 0.422 56.231 55.803 0.010 0.000 0.964 31 Q CB -0.095 28.636 28.738 -0.011 0.000 0.992 31 Q HN 0.681 nan 8.270 nan 0.000 0.517 32 S N -2.200 113.563 115.700 0.104 0.000 2.512 32 S HA 0.112 4.581 4.470 -0.001 0.000 0.216 32 S C 0.396 174.917 174.600 -0.132 0.000 1.006 32 S CA -0.463 57.721 58.200 -0.027 0.000 0.915 32 S CB 0.060 63.215 63.200 -0.075 0.000 0.824 32 S HN 0.185 nan 8.310 nan 0.000 0.497 33 Y N 1.798 122.048 120.300 -0.083 0.000 2.335 33 Y HA 0.493 5.042 4.550 -0.001 0.000 0.323 33 Y C 1.623 177.400 175.900 -0.205 0.000 1.224 33 Y CA -0.983 57.049 58.100 -0.114 0.000 1.241 33 Y CB 0.877 39.306 38.460 -0.051 0.000 1.235 33 Y HN -0.060 nan 8.280 nan 0.000 0.492 34 K N 1.232 121.495 120.400 -0.227 0.000 2.059 34 K HA -0.171 4.149 4.320 -0.001 0.000 0.212 34 K C 0.241 176.508 176.600 -0.555 0.000 1.050 34 K CA 1.951 57.918 56.287 -0.532 0.000 0.927 34 K CB -0.256 31.677 32.500 -0.944 0.000 0.714 34 K HN 0.605 nan 8.250 nan 0.000 0.447 35 F N 0.410 120.252 119.950 -0.180 0.000 2.750 35 F HA 0.333 4.859 4.527 -0.001 0.000 0.297 35 F C -0.055 175.724 175.800 -0.035 0.000 1.138 35 F CA -0.646 57.206 58.000 -0.246 0.000 1.346 35 F CB 0.307 38.856 39.000 -0.753 0.000 0.965 35 F HN -0.122 nan 8.300 nan 0.000 0.514 36 K N -0.169 120.275 120.400 0.073 0.000 3.130 36 K HA -0.261 4.059 4.320 -0.001 0.000 0.282 36 K C -1.275 175.058 176.600 -0.446 0.000 1.145 36 K CA 0.860 57.088 56.287 -0.098 0.000 0.831 36 K CB -2.254 30.167 32.500 -0.132 0.000 1.226 36 K HN 0.605 nan 8.250 nan 0.000 0.478 37 H N -1.852 117.252 119.070 0.056 0.000 3.112 37 H HA 0.320 4.876 4.556 -0.001 0.000 0.347 37 H C -0.757 174.497 175.328 -0.124 0.000 1.188 37 H CA -0.855 55.195 56.048 0.002 0.000 1.240 37 H CB 1.356 31.231 29.762 0.188 0.000 1.920 37 H HN 0.159 nan 8.280 nan 0.000 0.535 38 Q N 2.739 122.336 119.800 -0.338 0.000 2.266 38 Q HA 0.536 4.875 4.340 -0.001 0.000 0.261 38 Q C -1.285 174.692 176.000 -0.038 0.000 0.985 38 Q CA -0.944 54.570 55.803 -0.481 0.000 0.873 38 Q CB 1.408 29.524 28.738 -1.038 0.000 1.306 38 Q HN 0.632 nan 8.270 nan 0.000 0.447 39 L N 2.614 123.884 121.223 0.078 0.000 2.265 39 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 39 L C -0.391 176.514 176.870 0.059 0.000 1.033 39 L CA -0.483 54.389 54.840 0.053 0.000 0.814 39 L CB 1.730 43.814 42.059 0.042 0.000 1.203 39 L HN 0.591 nan 8.230 nan 0.000 0.423 40 S N 4.937 120.661 115.700 0.039 0.000 2.478 40 S HA 0.685 5.154 4.470 -0.001 0.000 0.312 40 S C -0.780 173.854 174.600 0.057 0.000 1.094 40 S CA -0.704 57.528 58.200 0.053 0.000 1.081 40 S CB 0.784 64.008 63.200 0.040 0.000 1.007 40 S HN 0.322 nan 8.310 nan 0.000 0.475 41 L N 4.129 125.397 121.223 0.075 0.000 2.334 41 L HA 0.701 5.040 4.340 -0.001 0.000 0.276 41 L C 0.025 176.948 176.870 0.088 0.000 1.014 41 L CA -0.331 54.560 54.840 0.086 0.000 0.815 41 L CB 1.319 43.442 42.059 0.106 0.000 1.268 41 L HN 0.740 nan 8.230 nan 0.000 0.428 42 T N 2.277 116.886 114.554 0.091 0.000 2.993 42 T HA 0.434 4.784 4.350 -0.001 0.000 0.312 42 T C -1.120 173.661 174.700 0.135 0.000 1.115 42 T CA -0.396 61.752 62.100 0.081 0.000 1.027 42 T CB 1.870 70.747 68.868 0.016 0.000 1.116 42 T HN 0.276 nan 8.240 nan 0.000 0.464 43 F N 4.243 124.191 119.950 -0.003 0.000 2.427 43 F HA 0.674 5.200 4.527 -0.001 0.000 0.346 43 F C -0.199 175.599 175.800 -0.003 0.000 1.120 43 F CA -0.534 57.487 58.000 0.036 0.000 1.033 43 F CB 1.129 40.175 39.000 0.076 0.000 1.126 43 F HN 0.667 nan 8.300 nan 0.000 0.462 44 Q N 4.201 123.499 119.800 -0.837 0.000 2.462 44 Q HA 0.772 5.111 4.340 -0.001 0.000 0.285 44 Q C -2.390 173.271 176.000 -0.566 0.000 1.035 44 Q CA -1.186 54.229 55.803 -0.647 0.000 0.799 44 Q CB 2.560 31.108 28.738 -0.316 0.000 1.452 44 Q HN 0.455 nan 8.270 nan 0.000 0.404 45 V N 1.563 121.325 119.914 -0.255 0.000 2.525 45 V HA 0.500 4.619 4.120 -0.001 0.000 0.299 45 V C -0.655 175.447 176.094 0.012 0.000 1.034 45 V CA -0.439 61.833 62.300 -0.048 0.000 0.863 45 V CB 1.854 33.761 31.823 0.139 0.000 0.999 45 V HN 0.948 nan 8.190 nan 0.000 0.423 46 T N 4.211 118.761 114.554 -0.007 0.000 2.929 46 T HA 0.763 5.113 4.350 -0.001 0.000 0.284 46 T C -0.674 174.037 174.700 0.017 0.000 1.014 46 T CA -0.510 61.586 62.100 -0.008 0.000 1.051 46 T CB 1.730 70.573 68.868 -0.041 0.000 1.028 46 T HN 0.653 nan 8.240 nan 0.000 0.485 47 Q N 0.975 120.784 119.800 0.015 0.000 2.545 47 Q HA 0.300 4.639 4.340 -0.001 0.000 0.273 47 Q C -1.283 174.722 176.000 0.008 0.000 0.975 47 Q CA -0.675 55.132 55.803 0.006 0.000 0.876 47 Q CB 1.452 30.197 28.738 0.011 0.000 1.472 47 Q HN 0.580 nan 8.270 nan 0.000 0.389 48 K N 0.860 121.262 120.400 0.004 0.000 2.511 48 K HA 0.001 4.320 4.320 -0.001 0.000 0.280 48 K C 0.242 176.866 176.600 0.040 0.000 1.008 48 K CA 1.042 57.342 56.287 0.021 0.000 1.050 48 K CB 0.446 32.961 32.500 0.025 0.000 0.889 48 K HN 0.752 nan 8.250 nan 0.000 0.484 49 T N 3.197 117.780 114.554 0.049 0.000 2.803 49 T HA -0.232 4.118 4.350 -0.001 0.000 0.269 49 T C 1.543 176.304 174.700 0.102 0.000 1.052 49 T CA 1.790 63.931 62.100 0.068 0.000 1.136 49 T CB -0.141 68.763 68.868 0.061 0.000 0.864 49 T HN 0.789 nan 8.240 nan 0.000 0.467 50 Q N 0.756 120.619 119.800 0.106 0.000 2.500 50 Q HA -0.002 4.338 4.340 -0.001 0.000 0.213 50 Q C 1.814 177.964 176.000 0.251 0.000 0.974 50 Q CA 1.136 57.030 55.803 0.151 0.000 0.918 50 Q CB -0.106 28.705 28.738 0.121 0.000 0.980 50 Q HN 0.259 nan 8.270 nan 0.000 0.505 51 R N 0.399 121.008 120.500 0.182 0.000 2.613 51 R HA 0.186 4.525 4.340 -0.001 0.000 0.361 51 R C 1.368 177.598 176.300 -0.117 0.000 1.072 51 R CA -0.057 56.118 56.100 0.125 0.000 1.089 51 R CB 0.328 30.648 30.300 0.034 0.000 1.343 51 R HN 0.409 nan 8.270 nan 0.000 0.571 52 R N 0.341 120.878 120.500 0.060 0.000 2.148 52 R HA -0.110 4.229 4.340 -0.001 0.000 0.227 52 R C 1.323 177.634 176.300 0.019 0.000 1.103 52 R CA 1.277 57.402 56.100 0.042 0.000 0.983 52 R CB -0.607 29.758 30.300 0.108 0.000 0.874 52 R HN 0.367 nan 8.270 nan 0.000 0.451 53 W N 0.479 121.850 121.300 0.118 0.000 2.313 53 W HA -0.243 4.416 4.660 -0.001 0.000 0.293 53 W C 1.341 177.917 176.519 0.095 0.000 1.216 53 W CA 0.413 57.812 57.345 0.089 0.000 1.223 53 W CB -1.220 28.284 29.460 0.073 0.000 1.138 53 W HN 0.056 nan 8.180 nan 0.000 0.535 54 F N 1.921 121.276 119.950 -0.991 0.000 2.146 54 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 54 F C 2.478 178.042 175.800 -0.392 0.000 1.096 54 F CA 2.177 59.639 58.000 -0.898 0.000 1.275 54 F CB -0.537 37.807 39.000 -1.093 0.000 1.008 54 F HN -0.261 nan 8.300 nan 0.000 0.480 55 L N -0.405 120.797 121.223 -0.034 0.000 2.072 55 L HA -0.170 4.169 4.340 -0.001 0.000 0.205 55 L C 2.046 178.918 176.870 0.003 0.000 1.079 55 L CA 1.177 56.035 54.840 0.030 0.000 0.752 55 L CB -1.003 41.134 42.059 0.130 0.000 0.906 55 L HN 0.023 nan 8.230 nan 0.000 0.436 56 D N 0.531 120.951 120.400 0.032 0.000 2.149 56 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 56 D C 2.067 178.364 176.300 -0.004 0.000 0.990 56 D CA 1.181 55.219 54.000 0.064 0.000 0.839 56 D CB -0.117 40.745 40.800 0.102 0.000 0.948 56 D HN 0.274 nan 8.370 nan 0.000 0.460 57 K N 0.516 120.861 120.400 -0.092 0.000 2.097 57 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 57 K C 2.172 178.631 176.600 -0.236 0.000 1.049 57 K CA 0.567 56.753 56.287 -0.169 0.000 0.933 57 K CB -0.091 32.238 32.500 -0.285 0.000 0.717 57 K HN 0.116 nan 8.250 nan 0.000 0.442 58 L N 0.607 121.642 121.223 -0.313 0.000 2.141 58 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 58 L C 2.289 178.998 176.870 -0.268 0.000 1.094 58 L CA 0.571 55.195 54.840 -0.360 0.000 0.763 58 L CB -0.234 41.462 42.059 -0.605 0.000 0.908 58 L HN 0.051 nan 8.230 nan 0.000 0.437 59 V N 0.136 120.007 119.914 -0.071 0.000 2.255 59 V HA -0.353 3.767 4.120 -0.001 0.000 0.247 59 V C 2.196 178.319 176.094 0.048 0.000 1.051 59 V CA 2.333 64.705 62.300 0.120 0.000 1.018 59 V CB -0.483 31.445 31.823 0.176 0.000 0.641 59 V HN 0.495 nan 8.190 nan 0.000 0.445 60 D N -0.331 120.067 120.400 -0.003 0.000 2.144 60 D HA -0.177 4.463 4.640 -0.001 0.000 0.199 60 D C 2.128 178.392 176.300 -0.059 0.000 0.984 60 D CA 1.443 55.432 54.000 -0.019 0.000 0.834 60 D CB -0.030 40.752 40.800 -0.032 0.000 0.955 60 D HN 0.567 nan 8.370 nan 0.000 0.465 61 E N -0.667 119.449 120.200 -0.140 0.000 2.158 61 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 61 E C 1.843 178.387 176.600 -0.094 0.000 0.982 61 E CA 0.294 56.537 56.400 -0.261 0.000 0.823 61 E CB 0.258 29.618 29.700 -0.567 0.000 0.766 61 E HN 0.362 nan 8.360 nan 0.000 0.468 62 I N -0.388 120.174 120.570 -0.013 0.000 2.584 62 I HA 0.028 4.198 4.170 -0.001 0.000 0.255 62 I C 1.775 178.065 176.117 0.289 0.000 1.145 62 I CA 1.203 62.576 61.300 0.122 0.000 1.462 62 I CB -1.006 36.959 38.000 -0.060 0.000 1.102 62 I HN 0.255 nan 8.210 nan 0.000 0.433 63 G N 1.233 110.128 108.800 0.159 0.000 2.143 63 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.249 63 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.249 63 G C 0.203 175.191 174.900 0.147 0.000 0.981 63 G CA 0.476 45.658 45.100 0.138 0.000 0.665 63 G HN 0.399 nan 8.290 nan 0.000 0.528 64 V N -1.674 118.345 119.914 0.175 0.000 3.282 64 V HA 0.881 5.000 4.120 -0.001 0.000 0.295 64 V C 0.685 176.905 176.094 0.209 0.000 1.451 64 V CA 1.250 63.651 62.300 0.169 0.000 1.062 64 V CB 1.631 33.548 31.823 0.157 0.000 1.128 64 V HN 2.437 nan 8.190 nan 0.000 0.456 65 G N 1.698 110.588 108.800 0.149 0.000 2.760 65 G HA2 0.144 4.104 3.960 -0.001 0.000 0.246 65 G HA3 0.144 4.104 3.960 -0.001 0.000 0.246 65 G C -1.227 173.738 174.900 0.107 0.000 1.359 65 G CA 0.733 45.837 45.100 0.007 0.000 0.861 65 G HN 2.468 nan 8.290 nan 0.000 0.541 66 Y N -4.384 115.803 120.300 -0.187 0.000 2.764 66 Y HA 0.754 5.303 4.550 -0.001 0.000 0.331 66 Y C -0.565 175.277 175.900 -0.096 0.000 1.280 66 Y CA -1.235 56.827 58.100 -0.063 0.000 1.065 66 Y CB 0.791 39.225 38.460 -0.043 0.000 1.319 66 Y HN 0.981 nan 8.280 nan 0.000 0.453 67 V N 2.277 122.325 119.914 0.224 0.000 2.495 67 V HA 0.711 4.830 4.120 -0.001 0.000 0.298 67 V C -0.690 175.543 176.094 0.231 0.000 1.031 67 V CA -0.773 61.608 62.300 0.135 0.000 0.871 67 V CB 1.510 33.422 31.823 0.148 0.000 0.988 67 V HN 0.867 nan 8.190 nan 0.000 0.432 68 R N 2.012 122.603 120.500 0.151 0.000 2.740 68 R HA 0.739 5.079 4.340 -0.001 0.000 0.282 68 R C -1.323 175.029 176.300 0.085 0.000 0.969 68 R CA -0.744 55.449 56.100 0.156 0.000 0.918 68 R CB 1.682 32.101 30.300 0.198 0.000 1.175 68 R HN 0.495 nan 8.270 nan 0.000 0.464 69 D N 2.124 122.568 120.400 0.073 0.000 2.181 69 D HA 0.294 4.934 4.640 -0.001 0.000 0.248 69 D C -0.205 176.121 176.300 0.043 0.000 1.020 69 D CA -0.520 53.512 54.000 0.054 0.000 0.891 69 D CB 1.736 42.567 40.800 0.053 0.000 1.187 69 D HN 0.721 nan 8.370 nan 0.000 0.443 70 R N 0.598 121.118 120.500 0.033 0.000 2.593 70 R HA 0.521 4.860 4.340 -0.001 0.000 0.258 70 R C 0.564 176.877 176.300 0.021 0.000 1.410 70 R CA -0.725 55.390 56.100 0.025 0.000 1.537 70 R CB 0.204 30.516 30.300 0.020 0.000 1.362 70 R HN 0.604 nan 8.270 nan 0.000 0.734 71 G N 1.305 110.120 108.800 0.024 0.000 2.578 71 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.232 71 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.232 71 G C 0.588 175.504 174.900 0.026 0.000 1.176 71 G CA 0.027 45.141 45.100 0.022 0.000 0.968 71 G HN 0.579 nan 8.290 nan 0.000 0.583 72 S N -0.509 115.204 115.700 0.022 0.000 2.607 72 S HA 0.510 4.979 4.470 -0.001 0.000 0.224 72 S C 0.718 175.334 174.600 0.026 0.000 0.969 72 S CA 1.188 59.403 58.200 0.026 0.000 0.927 72 S CB 0.369 63.582 63.200 0.021 0.000 0.772 72 S HN 1.384 nan 8.310 nan 0.000 0.533 73 V N 1.139 121.066 119.914 0.022 0.000 2.769 73 V HA 0.652 4.771 4.120 -0.001 0.000 0.312 73 V C -0.359 175.750 176.094 0.024 0.000 1.061 73 V CA -0.537 61.774 62.300 0.019 0.000 0.931 73 V CB 2.239 34.066 31.823 0.006 0.000 1.010 73 V HN 0.384 nan 8.190 nan 0.000 0.433 74 S N 2.135 117.852 115.700 0.027 0.000 2.634 74 S HA 0.733 5.202 4.470 -0.001 0.000 0.296 74 S C -1.599 173.015 174.600 0.023 0.000 1.104 74 S CA -0.813 57.407 58.200 0.034 0.000 0.920 74 S CB 1.953 65.184 63.200 0.053 0.000 1.111 74 S HN 0.847 nan 8.310 nan 0.000 0.493 75 D N 0.518 120.927 120.400 0.014 0.000 2.896 75 D HA 0.308 4.947 4.640 -0.001 0.000 0.241 75 D C -1.576 174.691 176.300 -0.054 0.000 1.188 75 D CA -0.450 53.536 54.000 -0.023 0.000 0.879 75 D CB 1.067 41.820 40.800 -0.077 0.000 1.553 75 D HN 0.470 nan 8.370 nan 0.000 0.515 76 Y N 3.440 123.666 120.300 -0.123 0.000 2.359 76 Y HA 0.454 5.004 4.550 -0.001 0.000 0.334 76 Y C -1.127 174.600 175.900 -0.287 0.000 1.058 76 Y CA -0.211 57.791 58.100 -0.164 0.000 1.244 76 Y CB 0.424 38.823 38.460 -0.101 0.000 1.187 76 Y HN 0.263 nan 8.280 nan 0.000 0.510 77 I N 8.073 127.881 120.570 -1.271 0.000 2.509 77 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 77 I C -1.444 173.999 176.117 -1.123 0.000 1.020 77 I CA -0.966 59.691 61.300 -1.073 0.000 1.088 77 I CB 1.660 39.068 38.000 -0.987 0.000 1.267 77 I HN 0.635 nan 8.210 nan 0.000 0.430 78 L N 4.918 125.804 121.223 -0.561 0.000 2.482 78 L HA 0.479 4.819 4.340 -0.001 0.000 0.269 78 L C -0.258 176.588 176.870 -0.040 0.000 0.967 78 L CA 0.540 55.239 54.840 -0.235 0.000 0.851 78 L CB 1.959 44.016 42.059 -0.005 0.000 1.242 78 L HN 0.535 nan 8.230 nan 0.000 0.404 79 S N 2.052 117.751 115.700 -0.001 0.000 2.733 79 S HA 0.270 4.739 4.470 -0.001 0.000 0.247 79 S C -0.130 174.524 174.600 0.090 0.000 1.043 79 S CA -0.303 57.932 58.200 0.059 0.000 1.066 79 S CB 0.238 63.472 63.200 0.057 0.000 1.045 79 S HN 0.714 nan 8.310 nan 0.000 0.586 80 E N 2.374 122.630 120.200 0.092 0.000 2.292 80 E HA 0.070 4.419 4.350 -0.001 0.000 0.265 80 E C 0.770 177.440 176.600 0.117 0.000 1.093 80 E CA -0.189 56.273 56.400 0.103 0.000 0.922 80 E CB 0.407 30.168 29.700 0.102 0.000 1.001 80 E HN 0.148 nan 8.360 nan 0.000 0.444 81 I N 3.126 123.766 120.570 0.116 0.000 2.091 81 I HA -0.344 3.825 4.170 -0.001 0.000 0.240 81 I C 2.269 178.473 176.117 0.146 0.000 1.046 81 I CA 1.702 63.079 61.300 0.128 0.000 1.306 81 I CB -0.893 37.173 38.000 0.111 0.000 1.018 81 I HN 0.458 nan 8.210 nan 0.000 0.404 82 K N 1.222 121.696 120.400 0.124 0.000 2.026 82 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 82 K C -0.480 176.228 176.600 0.179 0.000 1.048 82 K CA 1.531 57.897 56.287 0.132 0.000 0.929 82 K CB -1.597 30.958 32.500 0.091 0.000 0.713 82 K HN 0.144 nan 8.250 nan 0.000 0.439 83 P HA -0.123 nan 4.420 nan 0.000 0.217 83 P C 1.250 178.689 177.300 0.232 0.000 1.150 83 P CA 0.798 64.013 63.100 0.192 0.000 0.832 83 P CB 0.008 31.803 31.700 0.158 0.000 0.787 84 L N -0.848 120.494 121.223 0.199 0.000 2.012 84 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 84 L C 2.436 179.443 176.870 0.228 0.000 1.073 84 L CA 1.983 56.949 54.840 0.209 0.000 0.748 84 L CB -1.502 40.665 42.059 0.180 0.000 0.891 84 L HN 0.100 nan 8.230 nan 0.000 0.431 85 H N -0.705 118.449 119.070 0.139 0.000 2.293 85 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 85 H C 2.095 177.490 175.328 0.113 0.000 1.082 85 H CA 2.047 58.159 56.048 0.107 0.000 1.308 85 H CB -0.091 29.722 29.762 0.085 0.000 1.375 85 H HN 0.472 nan 8.280 nan 0.000 0.495 86 N N 0.191 119.039 118.700 0.246 0.000 2.061 86 N HA -0.209 4.531 4.740 -0.001 0.000 0.193 86 N C 2.057 177.675 175.510 0.180 0.000 1.030 86 N CA 1.747 54.916 53.050 0.199 0.000 0.856 86 N CB -0.784 37.842 38.487 0.231 0.000 1.023 86 N HN 0.301 nan 8.380 nan 0.000 0.424 87 F N 0.800 120.815 119.950 0.108 0.000 2.075 87 F HA -0.024 4.502 4.527 -0.001 0.000 0.297 87 F C 1.964 177.706 175.800 -0.097 0.000 1.113 87 F CA 1.350 59.386 58.000 0.059 0.000 1.218 87 F CB -0.427 38.540 39.000 -0.055 0.000 0.984 87 F HN 0.079 nan 8.300 nan 0.000 0.472 88 L N -0.581 120.561 121.223 -0.135 0.000 2.201 88 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 88 L C 2.298 178.991 176.870 -0.296 0.000 1.105 88 L CA 1.482 56.152 54.840 -0.284 0.000 0.775 88 L CB -1.010 40.994 42.059 -0.092 0.000 0.913 88 L HN 0.182 nan 8.230 nan 0.000 0.440 89 T N -0.717 113.666 114.554 -0.284 0.000 2.788 89 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 89 T C 1.871 176.448 174.700 -0.204 0.000 1.044 89 T CA 1.336 63.276 62.100 -0.267 0.000 1.139 89 T CB -0.071 68.622 68.868 -0.292 0.000 0.867 89 T HN 0.437 nan 8.240 nan 0.000 0.454 90 Q N -0.163 119.529 119.800 -0.179 0.000 2.212 90 Q HA 0.153 4.492 4.340 -0.001 0.000 0.199 90 Q C 2.227 178.129 176.000 -0.164 0.000 0.950 90 Q CA 0.625 56.359 55.803 -0.114 0.000 0.863 90 Q CB -0.135 28.622 28.738 0.031 0.000 0.944 90 Q HN 0.342 nan 8.270 nan 0.000 0.465 91 L N 0.936 121.948 121.223 -0.352 0.000 2.131 91 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 91 L C 2.513 179.258 176.870 -0.209 0.000 1.087 91 L CA 1.350 55.999 54.840 -0.319 0.000 0.767 91 L CB -0.377 41.273 42.059 -0.681 0.000 0.917 91 L HN 0.159 nan 8.230 nan 0.000 0.441 92 Q N 0.851 120.497 119.800 -0.256 0.000 2.082 92 Q HA -0.218 4.121 4.340 -0.001 0.000 0.211 92 Q C -0.727 175.117 176.000 -0.259 0.000 1.002 92 Q CA 2.805 58.480 55.803 -0.214 0.000 0.868 92 Q CB -1.698 26.921 28.738 -0.199 0.000 0.931 92 Q HN 0.403 nan 8.270 nan 0.000 0.414 93 P HA -0.121 nan 4.420 nan 0.000 0.226 93 P C 0.484 177.395 177.300 -0.649 0.000 1.146 93 P CA 1.056 63.811 63.100 -0.575 0.000 0.773 93 P CB -0.322 30.922 31.700 -0.760 0.000 0.772 94 F N -1.176 118.721 119.950 -0.089 0.000 2.704 94 F HA 0.247 4.773 4.527 -0.001 0.000 0.304 94 F C 1.473 177.228 175.800 -0.075 0.000 1.094 94 F CA -0.522 57.432 58.000 -0.077 0.000 1.275 94 F CB -0.554 38.395 39.000 -0.085 0.000 1.073 94 F HN -0.268 nan 8.300 nan 0.000 0.586 95 L N 0.833 122.070 121.223 0.024 0.000 2.439 95 L HA 0.168 4.507 4.340 -0.001 0.000 0.269 95 L C 1.149 178.013 176.870 -0.009 0.000 1.179 95 L CA 0.227 55.069 54.840 0.005 0.000 0.828 95 L CB 0.841 42.886 42.059 -0.023 0.000 1.106 95 L HN 0.067 nan 8.230 nan 0.000 0.467 96 K N 1.685 122.080 120.400 -0.008 0.000 2.462 96 K HA 0.245 4.564 4.320 -0.001 0.000 0.201 96 K C 1.392 177.979 176.600 -0.023 0.000 1.268 96 K CA 0.128 56.406 56.287 -0.016 0.000 0.933 96 K CB 0.554 33.048 32.500 -0.010 0.000 1.162 96 K HN 0.483 nan 8.250 nan 0.000 0.527 97 L N 0.607 121.817 121.223 -0.022 0.000 2.425 97 L HA 0.126 4.465 4.340 -0.001 0.000 0.215 97 L C 1.009 177.868 176.870 -0.019 0.000 1.065 97 L CA 0.730 55.556 54.840 -0.025 0.000 0.842 97 L CB 0.270 42.311 42.059 -0.031 0.000 1.033 97 L HN -0.024 nan 8.230 nan 0.000 0.474 98 K N -0.320 120.074 120.400 -0.010 0.000 2.564 98 K HA 0.100 4.419 4.320 -0.001 0.000 0.205 98 K C 1.137 177.732 176.600 -0.007 0.000 1.053 98 K CA -0.122 56.166 56.287 0.001 0.000 1.072 98 K CB 0.841 33.358 32.500 0.029 0.000 0.822 98 K HN 0.117 nan 8.250 nan 0.000 0.497 99 Q N 1.982 121.765 119.800 -0.028 0.000 2.124 99 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 99 Q C 1.380 177.348 176.000 -0.055 0.000 0.977 99 Q CA 1.569 57.342 55.803 -0.050 0.000 0.850 99 Q CB 0.253 28.953 28.738 -0.064 0.000 0.901 99 Q HN 0.211 nan 8.270 nan 0.000 0.429 100 K N 0.016 120.386 120.400 -0.050 0.000 2.026 100 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 100 K C 2.242 178.811 176.600 -0.053 0.000 1.048 100 K CA 1.558 57.809 56.287 -0.060 0.000 0.929 100 K CB -0.053 32.414 32.500 -0.056 0.000 0.713 100 K HN 0.371 nan 8.250 nan 0.000 0.439 101 Q N 0.638 120.422 119.800 -0.027 0.000 2.119 101 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 101 Q C 2.147 178.147 176.000 -0.001 0.000 0.972 101 Q CA 1.497 57.296 55.803 -0.008 0.000 0.847 101 Q CB -0.556 28.192 28.738 0.017 0.000 0.903 101 Q HN 0.250 nan 8.270 nan 0.000 0.433 102 A N 2.360 125.178 122.820 -0.003 0.000 1.859 102 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 102 A C 1.959 179.520 177.584 -0.039 0.000 1.198 102 A CA 1.900 53.931 52.037 -0.009 0.000 0.629 102 A CB -1.129 17.848 19.000 -0.038 0.000 0.830 102 A HN 0.601 nan 8.150 nan 0.000 0.446 103 N N -0.437 118.223 118.700 -0.067 0.000 2.289 103 N HA -0.045 4.694 4.740 -0.001 0.000 0.184 103 N C 1.595 177.050 175.510 -0.092 0.000 1.016 103 N CA 0.908 53.906 53.050 -0.086 0.000 0.872 103 N CB -0.229 38.196 38.487 -0.103 0.000 0.973 103 N HN 0.460 nan 8.380 nan 0.000 0.433 104 L N 0.146 121.316 121.223 -0.089 0.000 2.072 104 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 104 L C 2.114 178.968 176.870 -0.027 0.000 1.079 104 L CA 0.715 55.486 54.840 -0.114 0.000 0.752 104 L CB -0.327 41.678 42.059 -0.089 0.000 0.906 104 L HN 0.064 nan 8.230 nan 0.000 0.436 105 V N -0.276 119.648 119.914 0.017 0.000 2.295 105 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 105 V C 2.497 178.641 176.094 0.083 0.000 1.049 105 V CA 1.194 63.535 62.300 0.068 0.000 1.024 105 V CB -0.451 31.421 31.823 0.082 0.000 0.648 105 V HN 0.268 nan 8.190 nan 0.000 0.447 106 L N 0.143 121.394 121.223 0.046 0.000 2.013 106 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 106 L C 2.398 179.343 176.870 0.124 0.000 1.073 106 L CA 2.108 56.995 54.840 0.078 0.000 0.753 106 L CB -1.352 40.694 42.059 -0.022 0.000 0.890 106 L HN 0.395 nan 8.230 nan 0.000 0.432 107 K N -0.445 119.984 120.400 0.049 0.000 2.103 107 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 107 K C 2.183 178.878 176.600 0.159 0.000 1.052 107 K CA 0.767 57.086 56.287 0.053 0.000 0.945 107 K CB 0.061 32.501 32.500 -0.100 0.000 0.722 107 K HN 0.209 nan 8.250 nan 0.000 0.443 108 I N 0.959 121.637 120.570 0.181 0.000 2.142 108 I HA -0.299 3.870 4.170 -0.001 0.000 0.240 108 I C 2.176 178.400 176.117 0.178 0.000 1.078 108 I CA 1.187 62.639 61.300 0.255 0.000 1.343 108 I CB -0.183 37.943 38.000 0.210 0.000 1.046 108 I HN 0.176 nan 8.210 nan 0.000 0.405 109 I N 0.648 121.315 120.570 0.162 0.000 2.248 109 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 109 I C 2.245 178.431 176.117 0.115 0.000 1.107 109 I CA 1.657 63.046 61.300 0.149 0.000 1.373 109 I CB -0.371 37.751 38.000 0.203 0.000 1.055 109 I HN 0.304 nan 8.210 nan 0.000 0.418 110 E N -0.116 120.158 120.200 0.123 0.000 2.285 110 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 110 E C 1.778 178.434 176.600 0.093 0.000 0.997 110 E CA 0.484 56.932 56.400 0.081 0.000 0.845 110 E CB 0.112 29.865 29.700 0.090 0.000 0.782 110 E HN 0.412 nan 8.360 nan 0.000 0.491 111 Q N 0.145 120.023 119.800 0.129 0.000 2.360 111 Q HA 0.102 4.441 4.340 -0.001 0.000 0.202 111 Q C 1.927 177.992 176.000 0.109 0.000 0.915 111 Q CA -0.005 55.873 55.803 0.126 0.000 0.943 111 Q CB 0.485 29.325 28.738 0.170 0.000 1.064 111 Q HN 0.384 nan 8.270 nan 0.000 0.511 112 L N 1.591 122.880 121.223 0.110 0.000 1.951 112 L HA -0.217 4.122 4.340 -0.001 0.000 0.222 112 L C -0.390 176.558 176.870 0.131 0.000 1.078 112 L CA 1.910 56.823 54.840 0.122 0.000 0.778 112 L CB -2.070 40.058 42.059 0.115 0.000 0.893 112 L HN 0.155 nan 8.230 nan 0.000 0.436 113 P HA -0.190 nan 4.420 nan 0.000 0.216 113 P C 1.683 179.048 177.300 0.109 0.000 1.150 113 P CA 2.241 65.399 63.100 0.096 0.000 0.843 113 P CB -0.127 31.613 31.700 0.066 0.000 0.787 114 S N 0.064 115.825 115.700 0.101 0.000 2.406 114 S HA 0.034 4.503 4.470 -0.001 0.000 0.228 114 S C 2.204 176.885 174.600 0.134 0.000 1.020 114 S CA 0.846 59.105 58.200 0.099 0.000 0.965 114 S CB -1.308 61.937 63.200 0.075 0.000 0.798 114 S HN 0.150 nan 8.310 nan 0.000 0.488 115 A N 1.507 124.422 122.820 0.158 0.000 2.216 115 A HA 0.116 4.436 4.320 -0.001 0.000 0.214 115 A C 2.096 179.946 177.584 0.442 0.000 1.160 115 A CA 1.249 53.428 52.037 0.237 0.000 0.725 115 A CB -0.507 18.602 19.000 0.181 0.000 0.784 115 A HN 0.613 nan 8.150 nan 0.000 0.472 116 K N -0.190 120.409 120.400 0.331 0.000 2.323 116 K HA 0.052 4.371 4.320 -0.001 0.000 0.197 116 K C 0.846 177.616 176.600 0.284 0.000 1.043 116 K CA 0.696 57.176 56.287 0.321 0.000 0.997 116 K CB 0.084 32.681 32.500 0.162 0.000 0.807 116 K HN 0.483 nan 8.250 nan 0.000 0.497 117 E N 0.431 120.772 120.200 0.235 0.000 2.451 117 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 117 E C -0.892 175.835 176.600 0.212 0.000 1.027 117 E CA -0.196 56.317 56.400 0.188 0.000 0.914 117 E CB 1.001 30.765 29.700 0.106 0.000 1.054 117 E HN 0.005 nan 8.360 nan 0.000 0.461 118 S N 0.455 116.319 115.700 0.273 0.000 2.584 118 S HA 0.192 4.661 4.470 -0.001 0.000 0.282 118 S C -2.580 171.923 174.600 -0.163 0.000 1.138 118 S CA -1.090 57.168 58.200 0.096 0.000 0.987 118 S CB 1.055 64.281 63.200 0.042 0.000 1.137 118 S HN -0.210 nan 8.310 nan 0.000 0.457 119 P HA -0.055 nan 4.420 nan 0.000 0.224 119 P C 0.472 177.574 177.300 -0.330 0.000 1.142 119 P CA 0.978 63.643 63.100 -0.725 0.000 0.778 119 P CB 0.142 31.582 31.700 -0.434 0.000 0.764 120 D N -1.101 119.188 120.400 -0.185 0.000 2.290 120 D HA -0.033 4.606 4.640 -0.001 0.000 0.224 120 D C 1.816 178.036 176.300 -0.133 0.000 0.967 120 D CA 0.778 54.700 54.000 -0.130 0.000 0.893 120 D CB -0.059 40.689 40.800 -0.086 0.000 1.037 120 D HN 0.070 nan 8.370 nan 0.000 0.477 121 K N 1.160 121.505 120.400 -0.092 0.000 2.001 121 K HA -0.162 4.158 4.320 -0.001 0.000 0.214 121 K C 2.126 178.645 176.600 -0.135 0.000 1.050 121 K CA 0.676 56.909 56.287 -0.090 0.000 0.934 121 K CB -1.141 31.358 32.500 -0.001 0.000 0.718 121 K HN 0.160 nan 8.250 nan 0.000 0.443 122 F N 2.275 122.087 119.950 -0.231 0.000 2.147 122 F HA -0.260 4.267 4.527 -0.001 0.000 0.301 122 F C 2.158 177.785 175.800 -0.288 0.000 1.084 122 F CA 1.167 59.025 58.000 -0.237 0.000 1.268 122 F CB -0.157 38.623 39.000 -0.366 0.000 1.009 122 F HN -0.019 nan 8.300 nan 0.000 0.486 123 L N 0.690 121.838 121.223 -0.125 0.000 1.994 123 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 123 L C 2.249 178.913 176.870 -0.344 0.000 1.071 123 L CA 2.465 57.191 54.840 -0.189 0.000 0.745 123 L CB -1.353 40.617 42.059 -0.148 0.000 0.892 123 L HN 0.364 nan 8.230 nan 0.000 0.431 124 E N -0.653 119.308 120.200 -0.397 0.000 2.070 124 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 124 E C 2.140 178.112 176.600 -1.047 0.000 1.004 124 E CA 2.019 58.038 56.400 -0.635 0.000 0.805 124 E CB 0.071 29.421 29.700 -0.583 0.000 0.744 124 E HN 0.424 nan 8.360 nan 0.000 0.451 125 V N 0.477 119.845 119.914 -0.909 0.000 2.392 125 V HA -0.329 3.791 4.120 -0.001 0.000 0.249 125 V C 2.498 178.255 176.094 -0.562 0.000 1.059 125 V CA 1.632 63.380 62.300 -0.921 0.000 1.051 125 V CB -0.524 30.988 31.823 -0.519 0.000 0.658 125 V HN 0.536 nan 8.190 nan 0.000 0.455 126 C N -0.552 118.427 119.300 -0.535 0.000 2.419 126 C HA -0.142 4.318 4.460 -0.001 0.000 0.281 126 C C 2.926 177.800 174.990 -0.193 0.000 1.336 126 C CA 1.601 60.404 59.018 -0.358 0.000 1.770 126 C CB -1.284 26.234 27.740 -0.370 0.000 1.929 126 C HN 0.596 nan 8.230 nan 0.000 0.509 127 T N -0.853 113.557 114.554 -0.240 0.000 2.995 127 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 127 T C 1.531 176.377 174.700 0.244 0.000 1.091 127 T CA 1.005 63.067 62.100 -0.063 0.000 1.128 127 T CB -0.165 68.614 68.868 -0.149 0.000 0.891 127 T HN 0.736 nan 8.240 nan 0.000 0.492 128 W N 0.390 121.642 121.300 -0.080 0.000 2.418 128 W HA -0.052 4.607 4.660 -0.001 0.000 0.292 128 W C 2.220 178.706 176.519 -0.055 0.000 1.213 128 W CA -0.177 57.133 57.345 -0.059 0.000 1.283 128 W CB -0.166 29.259 29.460 -0.058 0.000 1.119 128 W HN 0.006 nan 8.180 nan 0.000 0.542 129 V N 0.726 120.749 119.914 0.182 0.000 2.358 129 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 129 V C 1.794 177.920 176.094 0.055 0.000 1.047 129 V CA 1.944 64.290 62.300 0.077 0.000 1.035 129 V CB -0.908 30.916 31.823 0.002 0.000 0.658 129 V HN 0.082 nan 8.190 nan 0.000 0.452 130 D N 0.005 120.433 120.400 0.047 0.000 2.106 130 D HA -0.231 4.409 4.640 -0.001 0.000 0.191 130 D C 2.283 178.608 176.300 0.042 0.000 0.997 130 D CA 1.505 55.524 54.000 0.032 0.000 0.834 130 D CB -0.390 40.426 40.800 0.026 0.000 0.956 130 D HN 0.534 nan 8.370 nan 0.000 0.448 131 Q N 0.154 119.995 119.800 0.068 0.000 2.077 131 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 131 Q C 2.562 178.573 176.000 0.019 0.000 0.989 131 Q CA 0.979 56.807 55.803 0.041 0.000 0.853 131 Q CB -0.191 28.572 28.738 0.041 0.000 0.907 131 Q HN 0.387 nan 8.270 nan 0.000 0.418 132 I N 0.529 121.116 120.570 0.029 0.000 2.208 132 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 132 I C 2.462 178.587 176.117 0.014 0.000 1.097 132 I CA 0.974 62.285 61.300 0.018 0.000 1.363 132 I CB -0.496 37.523 38.000 0.032 0.000 1.051 132 I HN 0.196 nan 8.210 nan 0.000 0.413 133 A N 0.861 123.691 122.820 0.017 0.000 1.877 133 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 133 A C 2.580 180.166 177.584 0.004 0.000 1.186 133 A CA 1.946 53.989 52.037 0.009 0.000 0.620 133 A CB -0.920 18.085 19.000 0.008 0.000 0.822 133 A HN 0.431 nan 8.150 nan 0.000 0.443 134 A N -0.230 122.593 122.820 0.005 0.000 1.908 134 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 134 A C 2.179 179.760 177.584 -0.005 0.000 1.181 134 A CA 1.624 53.661 52.037 0.000 0.000 0.627 134 A CB -0.709 18.293 19.000 0.003 0.000 0.818 134 A HN 0.490 nan 8.150 nan 0.000 0.445 135 L N -0.309 120.910 121.223 -0.006 0.000 2.079 135 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 135 L C 0.729 177.593 176.870 -0.011 0.000 1.081 135 L CA 0.508 55.341 54.840 -0.011 0.000 0.752 135 L CB -0.657 41.393 42.059 -0.014 0.000 0.896 135 L HN 0.382 nan 8.230 nan 0.000 0.433 136 N N -0.001 118.695 118.700 -0.007 0.000 2.379 136 N HA 0.040 4.779 4.740 -0.001 0.000 0.260 136 N C -0.275 175.227 175.510 -0.012 0.000 1.254 136 N CA -0.203 52.842 53.050 -0.009 0.000 0.958 136 N CB 0.322 38.806 38.487 -0.005 0.000 1.208 136 N HN -0.052 nan 8.380 nan 0.000 0.532 137 D N -0.091 120.300 120.400 -0.016 0.000 2.845 137 D HA -0.008 4.632 4.640 -0.001 0.000 0.235 137 D C -0.079 176.212 176.300 -0.014 0.000 1.158 137 D CA 0.171 54.161 54.000 -0.017 0.000 0.990 137 D CB -0.464 40.323 40.800 -0.023 0.000 1.094 137 D HN 0.185 nan 8.370 nan 0.000 0.486 138 S N 0.683 116.377 115.700 -0.010 0.000 2.516 138 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 138 S C 1.030 175.625 174.600 -0.008 0.000 1.286 138 S CA 0.145 58.341 58.200 -0.008 0.000 1.066 138 S CB 0.533 63.730 63.200 -0.004 0.000 0.884 138 S HN 0.240 nan 8.310 nan 0.000 0.491 139 K N 1.991 122.386 120.400 -0.008 0.000 2.554 139 K HA 0.104 4.423 4.320 -0.001 0.000 0.211 139 K C 0.520 177.118 176.600 -0.005 0.000 1.226 139 K CA 0.295 56.578 56.287 -0.007 0.000 1.025 139 K CB 0.920 33.414 32.500 -0.009 0.000 1.021 139 K HN 0.720 nan 8.250 nan 0.000 0.600 140 T N -2.086 112.466 114.554 -0.003 0.000 3.403 140 T HA 0.231 4.580 4.350 -0.001 0.000 0.308 140 T C 0.055 174.756 174.700 0.002 0.000 0.952 140 T CA -0.546 61.553 62.100 -0.001 0.000 0.970 140 T CB 0.186 69.053 68.868 -0.001 0.000 1.189 140 T HN -0.074 nan 8.240 nan 0.000 0.528 141 R N 1.413 121.913 120.500 0.001 0.000 2.590 141 R HA 0.337 4.677 4.340 -0.001 0.000 0.274 141 R C 0.717 177.021 176.300 0.005 0.000 1.061 141 R CA 0.293 56.395 56.100 0.003 0.000 1.081 141 R CB 0.508 30.809 30.300 0.002 0.000 0.984 141 R HN 0.276 nan 8.270 nan 0.000 0.448 142 K N 0.835 121.240 120.400 0.009 0.000 2.410 142 K HA 0.114 4.434 4.320 -0.001 0.000 0.204 142 K C -0.162 176.447 176.600 0.015 0.000 1.268 142 K CA 0.247 56.542 56.287 0.013 0.000 0.896 142 K CB 0.679 33.189 32.500 0.018 0.000 1.401 142 K HN 0.470 nan 8.250 nan 0.000 0.479 143 T N 2.900 117.467 114.554 0.020 0.000 2.729 143 T HA 0.169 4.518 4.350 -0.001 0.000 0.296 143 T C 0.104 174.799 174.700 -0.008 0.000 0.928 143 T CA -0.173 61.940 62.100 0.020 0.000 1.045 143 T CB 1.052 69.953 68.868 0.055 0.000 0.902 143 T HN 0.315 nan 8.240 nan 0.000 0.500 144 T N -0.973 113.564 114.554 -0.027 0.000 2.883 144 T HA 0.442 4.791 4.350 -0.001 0.000 0.284 144 T C 1.759 176.410 174.700 -0.081 0.000 1.041 144 T CA -0.227 61.847 62.100 -0.043 0.000 1.007 144 T CB 1.188 70.039 68.868 -0.028 0.000 1.220 144 T HN 0.338 nan 8.240 nan 0.000 0.552 145 S N -0.340 115.308 115.700 -0.087 0.000 2.400 145 S HA -0.162 4.307 4.470 -0.001 0.000 0.232 145 S C 1.740 176.283 174.600 -0.095 0.000 1.025 145 S CA 1.495 59.625 58.200 -0.117 0.000 0.993 145 S CB -0.796 62.336 63.200 -0.113 0.000 0.808 145 S HN 0.778 nan 8.310 nan 0.000 0.478 146 E N 1.894 122.056 120.200 -0.064 0.000 2.031 146 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 146 E C 2.313 178.888 176.600 -0.042 0.000 0.994 146 E CA 2.079 58.452 56.400 -0.045 0.000 0.800 146 E CB -0.772 28.912 29.700 -0.028 0.000 0.752 146 E HN 0.833 nan 8.360 nan 0.000 0.447 147 T N -2.074 112.456 114.554 -0.040 0.000 2.977 147 T HA -0.073 4.276 4.350 -0.001 0.000 0.271 147 T C 1.798 176.466 174.700 -0.054 0.000 1.105 147 T CA 1.031 63.118 62.100 -0.020 0.000 1.116 147 T CB -0.162 68.708 68.868 0.004 0.000 0.878 147 T HN -0.015 nan 8.240 nan 0.000 0.509 148 V N 1.203 121.032 119.914 -0.141 0.000 2.825 148 V HA 0.134 4.254 4.120 -0.001 0.000 0.246 148 V C 2.771 178.811 176.094 -0.090 0.000 1.068 148 V CA 1.019 63.169 62.300 -0.250 0.000 1.088 148 V CB -0.495 31.139 31.823 -0.314 0.000 0.733 148 V HN 0.428 nan 8.190 nan 0.000 0.468 149 R N 1.588 122.049 120.500 -0.066 0.000 2.159 149 R HA -0.069 4.271 4.340 -0.001 0.000 0.237 149 R C 1.488 177.779 176.300 -0.015 0.000 1.131 149 R CA 1.302 57.377 56.100 -0.043 0.000 0.982 149 R CB -0.322 29.951 30.300 -0.044 0.000 0.868 149 R HN 0.445 nan 8.270 nan 0.000 0.453 150 A N 1.105 123.923 122.820 -0.002 0.000 2.900 150 A HA 0.102 4.422 4.320 -0.001 0.000 0.246 150 A C 1.029 178.649 177.584 0.060 0.000 1.725 150 A CA 0.391 52.444 52.037 0.026 0.000 1.400 150 A CB -0.085 18.935 19.000 0.033 0.000 0.973 150 A HN 0.303 nan 8.150 nan 0.000 0.635 151 V N 0.508 120.452 119.914 0.050 0.000 3.431 151 V HA 0.189 4.308 4.120 -0.001 0.000 0.255 151 V C 0.940 177.059 176.094 0.041 0.000 1.403 151 V CA 0.527 62.873 62.300 0.077 0.000 1.101 151 V CB 0.027 31.900 31.823 0.083 0.000 0.891 151 V HN 0.719 nan 8.190 nan 0.000 0.446 152 L N 2.687 123.920 121.223 0.017 0.000 2.544 152 L HA 0.454 4.793 4.340 -0.001 0.000 0.240 152 L C -0.426 176.452 176.870 0.012 0.000 1.421 152 L CA 0.576 55.420 54.840 0.006 0.000 1.206 152 L CB -1.284 40.769 42.059 -0.009 0.000 1.463 152 L HN 0.603 nan 8.230 nan 0.000 0.437 153 D N 0.000 120.412 120.400 0.021 0.000 6.856 153 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 153 D CA 0.000 54.011 54.000 0.019 0.000 0.868 153 D CB 0.000 40.812 40.800 0.020 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683