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 2zjr_1_N DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 R N 1.098 121.593 120.500 -0.009 0.000 2.811 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.265 3 R C -0.212 176.080 176.300 -0.012 0.000 1.026 3 R CA 0.791 56.885 56.100 -0.010 0.000 1.142 3 R CB 0.079 30.373 30.300 -0.010 0.000 1.027 3 R HN 0.648 nan 8.270 nan 0.000 0.465 4 A N 3.591 126.402 122.820 -0.014 0.000 3.277 4 A HA 0.201 4.521 4.320 -0.000 0.000 0.281 4 A C -0.553 177.018 177.584 -0.020 0.000 1.179 4 A CA -0.763 51.264 52.037 -0.016 0.000 0.879 4 A CB 0.238 19.229 19.000 -0.016 0.000 1.374 4 A HN 0.794 nan 8.150 nan 0.000 0.590 5 K N -0.252 120.135 120.400 -0.021 0.000 2.203 5 K HA -0.003 4.317 4.320 -0.000 0.000 0.253 5 K C 1.449 178.029 176.600 -0.033 0.000 1.030 5 K CA 1.386 57.658 56.287 -0.025 0.000 0.797 5 K CB 0.169 32.654 32.500 -0.024 0.000 1.038 5 K HN 0.665 nan 8.250 nan 0.000 0.538 6 T N -2.828 111.701 114.554 -0.040 0.000 2.971 6 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 6 T C 1.012 175.678 174.700 -0.057 0.000 1.022 6 T CA 0.008 62.075 62.100 -0.054 0.000 0.980 6 T CB -0.012 68.814 68.868 -0.069 0.000 1.044 6 T HN 0.673 nan 8.240 nan 0.000 0.501 7 G N 3.177 111.950 108.800 -0.045 0.000 2.548 7 G HA2 0.086 4.046 3.960 -0.000 0.000 0.243 7 G HA3 0.086 4.046 3.960 -0.000 0.000 0.243 7 G C 1.056 175.930 174.900 -0.044 0.000 0.801 7 G CA 0.433 45.509 45.100 -0.041 0.000 0.977 7 G HN 1.532 nan 8.290 nan 0.000 0.363 8 I N -0.628 119.916 120.570 -0.044 0.000 3.772 8 I HA -0.354 3.816 4.170 -0.000 0.000 0.161 8 I C 1.537 177.621 176.117 -0.056 0.000 0.376 8 I CA 2.455 63.730 61.300 -0.041 0.000 1.242 8 I CB -1.572 36.411 38.000 -0.028 0.000 1.081 8 I HN 0.409 nan 8.210 nan 0.000 0.235 9 V N 0.267 120.141 119.914 -0.066 0.000 2.548 9 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 9 V C 2.719 178.738 176.094 -0.125 0.000 1.055 9 V CA 2.435 64.688 62.300 -0.078 0.000 1.065 9 V CB -0.816 30.964 31.823 -0.071 0.000 0.681 9 V HN 0.613 nan 8.190 nan 0.000 0.462 10 R N -0.311 120.093 120.500 -0.161 0.000 2.090 10 R HA 0.037 4.377 4.340 -0.000 0.000 0.219 10 R C 2.581 178.694 176.300 -0.312 0.000 1.100 10 R CA 0.472 56.399 56.100 -0.289 0.000 0.991 10 R CB -0.054 30.058 30.300 -0.313 0.000 0.893 10 R HN 0.346 nan 8.270 nan 0.000 0.443 11 R N 0.375 120.780 120.500 -0.158 0.000 2.113 11 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 11 R C 2.364 178.642 176.300 -0.037 0.000 1.142 11 R CA 2.146 58.206 56.100 -0.065 0.000 0.953 11 R CB -0.205 30.079 30.300 -0.026 0.000 0.860 11 R HN 0.234 nan 8.270 nan 0.000 0.438 12 R N -0.150 120.319 120.500 -0.051 0.000 2.070 12 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 12 R C 2.440 178.733 176.300 -0.012 0.000 1.137 12 R CA 1.451 57.540 56.100 -0.020 0.000 0.945 12 R CB -0.527 29.758 30.300 -0.025 0.000 0.845 12 R HN 0.220 nan 8.270 nan 0.000 0.430 13 R N 0.775 121.229 120.500 -0.078 0.000 2.119 13 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 13 R C 1.746 178.067 176.300 0.034 0.000 1.146 13 R CA 2.026 58.087 56.100 -0.065 0.000 0.962 13 R CB -0.382 29.803 30.300 -0.191 0.000 0.863 13 R HN 0.534 nan 8.270 nan 0.000 0.442 14 H N -0.356 118.638 119.070 -0.127 0.000 2.326 14 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 14 H C 2.170 177.549 175.328 0.085 0.000 1.081 14 H CA 1.266 57.246 56.048 -0.114 0.000 1.334 14 H CB 0.177 29.779 29.762 -0.266 0.000 1.385 14 H HN 0.207 nan 8.280 nan 0.000 0.504 15 K N 0.963 121.469 120.400 0.177 0.000 2.152 15 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 15 K C 2.015 178.690 176.600 0.124 0.000 1.048 15 K CA 1.036 57.400 56.287 0.127 0.000 0.933 15 K CB 0.062 32.608 32.500 0.075 0.000 0.721 15 K HN 0.288 nan 8.250 nan 0.000 0.447 16 K N 0.392 120.869 120.400 0.129 0.000 2.001 16 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 16 K C 2.123 178.812 176.600 0.149 0.000 1.050 16 K CA 1.877 58.235 56.287 0.119 0.000 0.934 16 K CB -0.315 32.255 32.500 0.116 0.000 0.718 16 K HN -0.026 nan 8.250 nan 0.000 0.443 17 V N 1.559 121.619 119.914 0.242 0.000 2.244 17 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 17 V C 2.297 178.500 176.094 0.183 0.000 1.042 17 V CA 1.309 63.768 62.300 0.265 0.000 1.006 17 V CB -0.615 31.493 31.823 0.475 0.000 0.641 17 V HN 0.185 nan 8.190 nan 0.000 0.446 18 L N 1.073 122.425 121.223 0.216 0.000 2.064 18 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 18 L C 2.500 179.405 176.870 0.059 0.000 1.077 18 L CA 2.642 57.565 54.840 0.138 0.000 0.766 18 L CB -0.988 41.159 42.059 0.145 0.000 0.890 18 L HN 0.654 nan 8.230 nan 0.000 0.435 19 K N -1.563 118.868 120.400 0.051 0.000 2.432 19 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 19 K C 1.982 178.552 176.600 -0.050 0.000 1.038 19 K CA 0.666 56.953 56.287 0.000 0.000 0.986 19 K CB -0.122 32.386 32.500 0.014 0.000 0.782 19 K HN 0.202 nan 8.250 nan 0.000 0.485 20 R N 0.718 121.192 120.500 -0.043 0.000 2.090 20 R HA 0.109 4.449 4.340 -0.000 0.000 0.228 20 R C 0.491 176.593 176.300 -0.330 0.000 1.110 20 R CA 0.697 56.733 56.100 -0.106 0.000 0.973 20 R CB -0.149 30.136 30.300 -0.025 0.000 0.869 20 R HN 0.216 nan 8.270 nan 0.000 0.440 21 A N 2.325 124.935 122.820 -0.350 0.000 2.451 21 A HA 0.119 4.439 4.320 -0.000 0.000 0.266 21 A C 0.423 177.700 177.584 -0.511 0.000 1.119 21 A CA -0.159 51.407 52.037 -0.785 0.000 0.786 21 A CB 0.258 19.199 19.000 -0.097 0.000 1.061 21 A HN 0.311 nan 8.150 nan 0.000 0.503 22 K N 2.929 122.934 120.400 -0.658 0.000 4.643 22 K HA 0.388 4.708 4.320 -0.000 0.000 0.226 22 K C 1.327 177.878 176.600 -0.081 0.000 1.147 22 K CA 0.184 56.316 56.287 -0.258 0.000 1.941 22 K CB -0.289 32.078 32.500 -0.222 0.000 2.803 22 K HN 0.497 nan 8.250 nan 0.000 0.590 23 G N 1.777 110.577 108.800 -0.001 0.000 3.194 23 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 23 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 23 G C -0.514 174.584 174.900 0.331 0.000 1.240 23 G CA -0.193 44.982 45.100 0.125 0.000 1.044 23 G HN 0.092 nan 8.290 nan 0.000 0.495 24 F N -0.218 119.771 119.950 0.065 0.000 2.504 24 F HA 0.286 4.813 4.527 -0.000 0.000 0.369 24 F C 0.631 176.520 175.800 0.149 0.000 1.082 24 F CA -2.395 55.667 58.000 0.104 0.000 1.216 24 F CB 0.388 39.431 39.000 0.071 0.000 1.108 24 F HN 0.223 nan 8.300 nan 0.000 0.554 25 W N 4.455 125.833 121.300 0.131 0.000 2.251 25 W HA 0.394 5.054 4.660 -0.000 0.000 0.327 25 W C 1.026 177.575 176.519 0.050 0.000 1.361 25 W CA 1.077 58.460 57.345 0.064 0.000 1.234 25 W CB 0.423 29.895 29.460 0.018 0.000 1.212 25 W HN 0.925 nan 8.180 nan 0.000 0.557 26 G N 2.878 111.644 108.800 -0.057 0.000 2.561 26 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.360 26 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.360 26 G C 1.133 176.129 174.900 0.160 0.000 1.328 26 G CA 1.467 46.562 45.100 -0.009 0.000 0.918 26 G HN 1.505 nan 8.290 nan 0.000 0.542 27 S N -0.746 115.041 115.700 0.144 0.000 2.654 27 S HA -0.457 4.013 4.470 -0.000 0.000 0.329 27 S C 2.059 176.729 174.600 0.116 0.000 1.311 27 S CA 2.791 61.059 58.200 0.114 0.000 1.122 27 S CB -0.719 62.549 63.200 0.113 0.000 1.159 27 S HN 0.966 nan 8.310 nan 0.000 0.443 28 R N 1.561 122.154 120.500 0.154 0.000 2.261 28 R HA -0.052 4.288 4.340 -0.000 0.000 0.236 28 R C 2.036 178.483 176.300 0.246 0.000 1.141 28 R CA 1.426 57.615 56.100 0.149 0.000 1.001 28 R CB -0.426 29.938 30.300 0.107 0.000 0.866 28 R HN 0.855 nan 8.270 nan 0.000 0.468 29 S N -1.342 114.484 115.700 0.209 0.000 2.819 29 S HA 0.218 4.688 4.470 -0.000 0.000 0.249 29 S C 0.700 175.355 174.600 0.091 0.000 1.030 29 S CA -0.661 57.648 58.200 0.183 0.000 1.052 29 S CB 0.665 63.969 63.200 0.174 0.000 1.017 29 S HN 0.026 nan 8.310 nan 0.000 0.576 30 K N 0.487 120.933 120.400 0.077 0.000 2.567 30 K HA 0.316 4.636 4.320 -0.000 0.000 0.218 30 K C -0.154 176.477 176.600 0.052 0.000 1.440 30 K CA 0.105 56.422 56.287 0.049 0.000 0.995 30 K CB 0.489 33.006 32.500 0.027 0.000 1.186 30 K HN 0.415 nan 8.250 nan 0.000 0.593 31 Q N 0.568 120.399 119.800 0.053 0.000 2.293 31 Q HA 0.246 4.586 4.340 -0.000 0.000 0.261 31 Q C -0.097 175.910 176.000 0.011 0.000 0.960 31 Q CA -0.531 55.296 55.803 0.040 0.000 0.882 31 Q CB 1.619 30.378 28.738 0.035 0.000 1.275 31 Q HN -0.025 nan 8.270 nan 0.000 0.445 32 Y N 4.449 124.705 120.300 -0.074 0.000 2.108 32 Y HA -0.341 4.209 4.550 -0.000 0.000 0.232 32 Y C 1.890 177.773 175.900 -0.028 0.000 1.037 32 Y CA 1.935 59.944 58.100 -0.152 0.000 1.027 32 Y CB -0.019 38.124 38.460 -0.528 0.000 0.969 32 Y HN 0.629 nan 8.280 nan 0.000 0.498 33 R N 0.084 120.334 120.500 -0.417 0.000 2.293 33 R HA -0.375 3.964 4.340 -0.000 0.000 0.245 33 R C 1.936 178.133 176.300 -0.172 0.000 1.105 33 R CA 2.310 58.245 56.100 -0.274 0.000 0.916 33 R CB -1.783 28.510 30.300 -0.013 0.000 0.963 33 R HN 0.491 nan 8.270 nan 0.000 0.429 34 N N 0.224 118.874 118.700 -0.083 0.000 2.084 34 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 34 N C 1.767 177.256 175.510 -0.034 0.000 1.030 34 N CA 1.940 54.971 53.050 -0.032 0.000 0.849 34 N CB -0.325 38.164 38.487 0.004 0.000 1.012 34 N HN 0.357 nan 8.380 nan 0.000 0.423 35 A N 0.036 122.837 122.820 -0.031 0.000 1.873 35 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 35 A C 2.244 179.838 177.584 0.017 0.000 1.193 35 A CA 1.644 53.711 52.037 0.051 0.000 0.629 35 A CB -1.385 17.659 19.000 0.074 0.000 0.826 35 A HN 0.508 nan 8.150 nan 0.000 0.447 36 F N 0.434 120.207 119.950 -0.295 0.000 2.043 36 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 36 F C 2.558 178.286 175.800 -0.120 0.000 1.121 36 F CA 2.581 60.424 58.000 -0.262 0.000 1.199 36 F CB -0.558 38.085 39.000 -0.595 0.000 0.968 36 F HN 0.402 nan 8.300 nan 0.000 0.478 37 Q N -0.330 119.447 119.800 -0.039 0.000 2.173 37 Q HA -0.238 4.102 4.340 -0.000 0.000 0.208 37 Q C 1.934 177.826 176.000 -0.180 0.000 0.989 37 Q CA 2.463 58.211 55.803 -0.092 0.000 0.872 37 Q CB -0.364 28.394 28.738 0.033 0.000 0.909 37 Q HN 0.512 nan 8.270 nan 0.000 0.420 38 T N 1.368 115.838 114.554 -0.139 0.000 2.788 38 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 38 T C 1.584 176.191 174.700 -0.155 0.000 1.044 38 T CA 1.100 63.108 62.100 -0.154 0.000 1.139 38 T CB -0.110 68.638 68.868 -0.201 0.000 0.867 38 T HN 0.314 nan 8.240 nan 0.000 0.454 39 L N 0.360 121.486 121.223 -0.163 0.000 2.622 39 L HA 0.107 4.447 4.340 -0.000 0.000 0.233 39 L C 1.948 178.679 176.870 -0.231 0.000 1.156 39 L CA 0.376 55.132 54.840 -0.139 0.000 0.866 39 L CB -0.551 41.429 42.059 -0.132 0.000 0.980 39 L HN 0.282 nan 8.230 nan 0.000 0.448 40 L N -0.876 120.172 121.223 -0.290 0.000 2.145 40 L HA -0.033 4.307 4.340 -0.000 0.000 0.201 40 L C 2.278 179.031 176.870 -0.194 0.000 1.075 40 L CA 0.647 55.342 54.840 -0.242 0.000 0.773 40 L CB -0.452 41.476 42.059 -0.219 0.000 0.936 40 L HN 0.261 nan 8.230 nan 0.000 0.451 41 N N 0.552 119.135 118.700 -0.195 0.000 2.223 41 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 41 N C 1.853 177.196 175.510 -0.278 0.000 1.016 41 N CA 1.462 54.349 53.050 -0.272 0.000 0.863 41 N CB -0.130 38.256 38.487 -0.168 0.000 0.983 41 N HN 0.314 nan 8.380 nan 0.000 0.429 42 A N 1.469 124.237 122.820 -0.088 0.000 1.892 42 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 42 A C 2.451 180.042 177.584 0.013 0.000 1.188 42 A CA 2.097 54.165 52.037 0.051 0.000 0.631 42 A CB -0.933 18.112 19.000 0.076 0.000 0.822 42 A HN 0.332 nan 8.150 nan 0.000 0.447 43 A N -0.895 121.893 122.820 -0.053 0.000 1.859 43 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 43 A C 2.305 179.871 177.584 -0.029 0.000 1.209 43 A CA 2.823 54.844 52.037 -0.027 0.000 0.639 43 A CB -1.721 17.240 19.000 -0.064 0.000 0.835 43 A HN 0.474 nan 8.150 nan 0.000 0.450 44 T N -0.970 113.487 114.554 -0.161 0.000 2.653 44 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 44 T C 1.743 176.368 174.700 -0.124 0.000 1.037 44 T CA 2.344 64.313 62.100 -0.219 0.000 1.159 44 T CB -0.563 68.020 68.868 -0.474 0.000 0.859 44 T HN 0.554 nan 8.240 nan 0.000 0.449 45 Y N 1.219 121.542 120.300 0.038 0.000 2.176 45 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 45 Y C 2.458 178.383 175.900 0.042 0.000 1.122 45 Y CA 0.194 58.312 58.100 0.030 0.000 1.128 45 Y CB -0.905 37.560 38.460 0.007 0.000 1.005 45 Y HN 0.316 nan 8.280 nan 0.000 0.509 46 E N -0.432 119.894 120.200 0.210 0.000 2.028 46 E HA -0.366 3.984 4.350 -0.000 0.000 0.217 46 E C 1.997 178.659 176.600 0.103 0.000 1.039 46 E CA 2.114 58.598 56.400 0.140 0.000 0.882 46 E CB -0.855 28.922 29.700 0.128 0.000 0.794 46 E HN 0.480 nan 8.360 nan 0.000 0.488 47 Y N 1.619 121.942 120.300 0.038 0.000 2.030 47 Y HA -0.320 4.230 4.550 -0.000 0.000 0.272 47 Y C 2.223 178.142 175.900 0.031 0.000 1.185 47 Y CA 2.190 60.305 58.100 0.025 0.000 1.120 47 Y CB -0.140 38.324 38.460 0.005 0.000 0.955 47 Y HN -0.051 nan 8.280 nan 0.000 0.495 48 R N 0.257 120.791 120.500 0.057 0.000 2.293 48 R HA -0.128 4.212 4.340 -0.000 0.000 0.219 48 R C 1.423 177.686 176.300 -0.061 0.000 1.091 48 R CA 1.095 57.185 56.100 -0.017 0.000 1.004 48 R CB -0.297 30.095 30.300 0.153 0.000 0.865 48 R HN 0.551 nan 8.270 nan 0.000 0.469 49 D N 0.370 120.751 120.400 -0.032 0.000 2.323 49 D HA -0.022 4.618 4.640 -0.000 0.000 0.209 49 D C 1.718 177.987 176.300 -0.053 0.000 0.973 49 D CA 0.557 54.548 54.000 -0.015 0.000 0.874 49 D CB 0.267 41.085 40.800 0.031 0.000 0.930 49 D HN 0.272 nan 8.370 nan 0.000 0.521 50 R N 0.794 121.222 120.500 -0.120 0.000 2.051 50 R HA 0.045 4.385 4.340 -0.000 0.000 0.225 50 R C 1.977 178.207 176.300 -0.117 0.000 1.155 50 R CA 0.410 56.446 56.100 -0.107 0.000 0.945 50 R CB -0.159 30.050 30.300 -0.151 0.000 0.840 50 R HN -0.015 nan 8.270 nan 0.000 0.432 51 R N 1.077 121.453 120.500 -0.206 0.000 2.407 51 R HA -0.172 4.168 4.340 -0.000 0.000 0.241 51 R C 0.974 177.228 176.300 -0.076 0.000 1.180 51 R CA 1.314 57.327 56.100 -0.145 0.000 1.048 51 R CB -0.846 29.349 30.300 -0.175 0.000 0.847 51 R HN 0.386 nan 8.270 nan 0.000 0.488 52 N N 0.851 119.512 118.700 -0.065 0.000 2.445 52 N HA -0.026 4.714 4.740 -0.000 0.000 0.204 52 N C 1.179 176.681 175.510 -0.013 0.000 1.098 52 N CA 0.198 53.228 53.050 -0.032 0.000 0.859 52 N CB 0.306 38.778 38.487 -0.025 0.000 1.249 52 N HN 0.281 nan 8.380 nan 0.000 0.462 53 K N 0.408 120.813 120.400 0.007 0.000 2.362 53 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 53 K C 1.541 178.211 176.600 0.116 0.000 1.046 53 K CA 0.702 57.019 56.287 0.050 0.000 0.952 53 K CB 0.119 32.685 32.500 0.110 0.000 0.753 53 K HN 0.022 nan 8.250 nan 0.000 0.466 54 K N 1.344 121.779 120.400 0.059 0.000 2.057 54 K HA -0.050 4.269 4.320 -0.000 0.000 0.206 54 K C 2.240 178.850 176.600 0.016 0.000 1.050 54 K CA 1.214 57.524 56.287 0.038 0.000 0.935 54 K CB -0.034 32.455 32.500 -0.018 0.000 0.715 54 K HN 0.199 nan 8.250 nan 0.000 0.439 55 R N 0.705 121.202 120.500 -0.005 0.000 2.073 55 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 55 R C 1.876 178.161 176.300 -0.024 0.000 1.134 55 R CA 1.692 57.779 56.100 -0.021 0.000 0.952 55 R CB -0.148 30.137 30.300 -0.024 0.000 0.850 55 R HN 0.158 nan 8.270 nan 0.000 0.433 56 D N -0.224 120.154 120.400 -0.037 0.000 2.117 56 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 56 D C 1.633 177.867 176.300 -0.111 0.000 0.987 56 D CA 1.206 55.145 54.000 -0.102 0.000 0.829 56 D CB -0.210 40.483 40.800 -0.179 0.000 0.961 56 D HN 0.114 nan 8.370 nan 0.000 0.460 57 F N 0.972 120.919 119.950 -0.005 0.000 2.113 57 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 57 F C 2.470 178.271 175.800 0.001 0.000 1.103 57 F CA 0.958 58.986 58.000 0.047 0.000 1.248 57 F CB 0.083 39.101 39.000 0.030 0.000 0.999 57 F HN -0.171 nan 8.300 nan 0.000 0.475 58 R N -0.251 120.257 120.500 0.013 0.000 2.200 58 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 58 R C 2.189 178.518 176.300 0.048 0.000 1.127 58 R CA 1.105 57.133 56.100 -0.120 0.000 0.989 58 R CB -0.417 29.795 30.300 -0.146 0.000 0.869 58 R HN 0.301 nan 8.270 nan 0.000 0.459 59 R N 0.870 121.395 120.500 0.042 0.000 2.073 59 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 59 R C 2.266 178.606 176.300 0.066 0.000 1.120 59 R CA 0.849 56.956 56.100 0.013 0.000 0.967 59 R CB -0.172 30.110 30.300 -0.030 0.000 0.862 59 R HN 0.156 nan 8.270 nan 0.000 0.436 60 L N 0.135 121.442 121.223 0.141 0.000 2.046 60 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 60 L C 1.431 178.437 176.870 0.227 0.000 1.077 60 L CA 1.797 56.729 54.840 0.153 0.000 0.747 60 L CB -0.882 41.286 42.059 0.182 0.000 0.896 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 W N 0.626 121.953 121.300 0.046 0.000 2.353 61 W HA -0.141 4.519 4.660 -0.000 0.000 0.319 61 W C 2.668 179.190 176.519 0.005 0.000 1.207 61 W CA 1.103 58.474 57.345 0.043 0.000 1.291 61 W CB -0.903 28.606 29.460 0.083 0.000 1.159 61 W HN 0.013 nan 8.180 nan 0.000 0.478 62 I N 0.185 120.883 120.570 0.213 0.000 2.335 62 I HA -0.353 3.817 4.170 -0.000 0.000 0.251 62 I C 2.332 178.395 176.117 -0.089 0.000 1.129 62 I CA 1.382 62.657 61.300 -0.043 0.000 1.402 62 I CB -0.641 37.152 38.000 -0.344 0.000 1.069 62 I HN 0.178 nan 8.210 nan 0.000 0.424 63 Q N 0.345 120.121 119.800 -0.041 0.000 2.046 63 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 63 Q C 2.401 178.368 176.000 -0.055 0.000 0.975 63 Q CA 1.344 57.115 55.803 -0.055 0.000 0.836 63 Q CB -0.078 28.635 28.738 -0.041 0.000 0.896 63 Q HN 0.531 nan 8.270 nan 0.000 0.428 64 R N 0.362 120.828 120.500 -0.057 0.000 2.062 64 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 64 R C 2.321 178.515 176.300 -0.176 0.000 1.128 64 R CA 0.927 56.951 56.100 -0.126 0.000 0.960 64 R CB -0.402 29.802 30.300 -0.159 0.000 0.855 64 R HN 0.230 nan 8.270 nan 0.000 0.432 65 I N 2.781 123.291 120.570 -0.100 0.000 2.367 65 I HA -0.315 3.855 4.170 -0.000 0.000 0.256 65 I C 1.323 177.353 176.117 -0.145 0.000 1.132 65 I CA 1.372 62.597 61.300 -0.124 0.000 1.397 65 I CB -0.426 37.688 38.000 0.189 0.000 1.074 65 I HN 0.370 nan 8.210 nan 0.000 0.435 66 N N 0.590 119.274 118.700 -0.026 0.000 2.184 66 N HA 0.120 4.860 4.740 -0.000 0.000 0.206 66 N C 0.971 176.456 175.510 -0.041 0.000 1.151 66 N CA 0.576 53.629 53.050 0.004 0.000 0.878 66 N CB 0.232 38.811 38.487 0.153 0.000 1.014 66 N HN 0.164 nan 8.380 nan 0.000 0.512 67 A N -0.344 122.417 122.820 -0.098 0.000 2.337 67 A HA 0.577 4.897 4.320 -0.000 0.000 0.227 67 A C 1.530 179.029 177.584 -0.142 0.000 1.259 67 A CA 0.453 52.431 52.037 -0.097 0.000 0.870 67 A CB -0.374 18.567 19.000 -0.097 0.000 0.927 67 A HN 0.408 nan 8.150 nan 0.000 0.497 68 G N -1.434 107.258 108.800 -0.180 0.000 2.775 68 G HA2 0.316 4.276 3.960 -0.000 0.000 0.198 68 G HA3 0.316 4.276 3.960 -0.000 0.000 0.198 68 G C 1.535 176.490 174.900 0.091 0.000 1.121 68 G CA 0.859 45.855 45.100 -0.174 0.000 0.686 68 G HN 0.510 nan 8.290 nan 0.000 0.782 69 A N 1.532 124.422 122.820 0.115 0.000 1.873 69 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 69 A C 2.237 179.830 177.584 0.015 0.000 1.193 69 A CA 1.702 53.776 52.037 0.063 0.000 0.629 69 A CB -0.440 18.526 19.000 -0.056 0.000 0.826 69 A HN 0.300 nan 8.150 nan 0.000 0.447 70 R N -1.148 119.349 120.500 -0.005 0.000 2.323 70 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 70 R C 1.381 177.656 176.300 -0.041 0.000 0.988 70 R CA 0.349 56.449 56.100 -0.000 0.000 1.041 70 R CB -0.285 30.019 30.300 0.007 0.000 0.926 70 R HN 0.421 nan 8.270 nan 0.000 0.476 71 L N 0.084 121.221 121.223 -0.144 0.000 2.552 71 L HA -0.065 4.275 4.340 -0.000 0.000 0.227 71 L C 1.172 177.939 176.870 -0.172 0.000 1.146 71 L CA 1.539 56.254 54.840 -0.209 0.000 0.858 71 L CB -0.101 41.766 42.059 -0.319 0.000 0.969 71 L HN 0.171 nan 8.230 nan 0.000 0.451 72 H N -2.173 116.937 119.070 0.066 0.000 2.800 72 H HA 0.506 5.062 4.556 -0.000 0.000 0.257 72 H C 1.464 176.812 175.328 0.033 0.000 0.967 72 H CA 0.526 56.597 56.048 0.040 0.000 1.192 72 H CB 0.730 30.503 29.762 0.019 0.000 1.441 72 H HN 0.100 nan 8.280 nan 0.000 0.461 73 G N -0.122 108.759 108.800 0.135 0.000 2.407 73 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 73 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 73 G C 0.425 175.378 174.900 0.088 0.000 1.015 73 G CA 0.064 45.220 45.100 0.092 0.000 0.807 73 G HN 0.082 nan 8.290 nan 0.000 0.539 74 M N 0.041 119.702 119.600 0.102 0.000 2.313 74 M HA 0.499 4.979 4.480 -0.000 0.000 0.212 74 M C 0.407 176.771 176.300 0.106 0.000 1.345 74 M CA 0.208 55.578 55.300 0.116 0.000 1.877 74 M CB 0.437 33.143 32.600 0.176 0.000 1.110 74 M HN 0.487 nan 8.290 nan 0.000 0.906 75 N N -1.036 117.743 118.700 0.132 0.000 7.043 75 N HA -0.114 4.626 4.740 -0.000 0.000 0.102 75 N C -0.484 175.146 175.510 0.200 0.000 0.926 75 N CA -0.441 52.690 53.050 0.134 0.000 1.176 75 N CB -0.321 38.235 38.487 0.115 0.000 1.354 75 N HN 0.609 nan 8.380 nan 0.000 1.075 76 Y N 2.605 122.956 120.300 0.085 0.000 1.931 76 Y HA -0.396 4.154 4.550 -0.000 0.000 0.240 76 Y C 2.554 178.576 175.900 0.203 0.000 1.189 76 Y CA 4.129 62.314 58.100 0.141 0.000 1.059 76 Y CB -1.058 37.453 38.460 0.086 0.000 0.880 76 Y HN 0.808 nan 8.280 nan 0.000 0.507 77 S N -1.021 114.884 115.700 0.342 0.000 2.435 77 S HA -0.375 4.095 4.470 -0.000 0.000 0.250 77 S C 1.960 176.609 174.600 0.082 0.000 1.065 77 S CA 3.038 61.365 58.200 0.211 0.000 1.243 77 S CB -1.249 62.057 63.200 0.176 0.000 1.158 77 S HN 0.747 nan 8.310 nan 0.000 0.430 78 T N 1.775 116.389 114.554 0.100 0.000 2.502 78 T HA -0.158 4.192 4.350 -0.000 0.000 0.258 78 T C 1.305 176.040 174.700 0.058 0.000 1.146 78 T CA 1.809 63.952 62.100 0.071 0.000 1.208 78 T CB -1.068 67.852 68.868 0.087 0.000 0.864 78 T HN 0.518 nan 8.240 nan 0.000 0.402 79 F N 2.026 121.943 119.950 -0.055 0.000 2.060 79 F HA -0.315 4.211 4.527 -0.000 0.000 0.293 79 F C 1.966 177.689 175.800 -0.128 0.000 1.096 79 F CA 1.725 59.680 58.000 -0.076 0.000 1.241 79 F CB -0.513 38.463 39.000 -0.040 0.000 0.959 79 F HN 0.105 nan 8.300 nan 0.000 0.499 80 I N 0.647 121.183 120.570 -0.055 0.000 2.127 80 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 80 I C 2.277 178.265 176.117 -0.214 0.000 1.075 80 I CA 2.156 63.317 61.300 -0.233 0.000 1.334 80 I CB -2.043 35.715 38.000 -0.404 0.000 1.040 80 I HN 0.384 nan 8.210 nan 0.000 0.405 81 N N 1.202 119.822 118.700 -0.133 0.000 2.205 81 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 81 N C 1.940 177.375 175.510 -0.125 0.000 1.015 81 N CA 1.654 54.649 53.050 -0.092 0.000 0.862 81 N CB -0.290 38.170 38.487 -0.045 0.000 0.986 81 N HN 0.336 nan 8.380 nan 0.000 0.429 82 G N 0.628 109.322 108.800 -0.178 0.000 2.524 82 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 82 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 82 G C 1.278 176.041 174.900 -0.229 0.000 1.239 82 G CA 0.986 45.968 45.100 -0.197 0.000 0.798 82 G HN 0.276 nan 8.290 nan 0.000 0.557 83 L N 1.107 122.113 121.223 -0.361 0.000 2.137 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 83 L C 2.645 179.414 176.870 -0.168 0.000 1.085 83 L CA 2.067 56.733 54.840 -0.290 0.000 0.760 83 L CB -0.495 41.347 42.059 -0.361 0.000 0.893 83 L HN 0.309 nan 8.230 nan 0.000 0.434 84 K N -0.391 119.917 120.400 -0.153 0.000 2.002 84 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 84 K C 2.265 178.820 176.600 -0.075 0.000 1.048 84 K CA 1.140 57.373 56.287 -0.090 0.000 0.930 84 K CB -0.027 32.428 32.500 -0.075 0.000 0.714 84 K HN -0.010 nan 8.250 nan 0.000 0.438 85 R N 0.265 120.716 120.500 -0.082 0.000 2.276 85 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 85 R C 0.182 176.446 176.300 -0.060 0.000 1.161 85 R CA 1.206 57.268 56.100 -0.064 0.000 1.007 85 R CB -0.446 29.814 30.300 -0.067 0.000 0.867 85 R HN 0.292 nan 8.270 nan 0.000 0.472 86 A N -0.366 122.410 122.820 -0.073 0.000 2.786 86 A HA 0.256 4.576 4.320 -0.000 0.000 0.346 86 A C 0.538 178.091 177.584 -0.052 0.000 1.265 86 A CA -0.525 51.475 52.037 -0.062 0.000 0.858 86 A CB -0.077 18.878 19.000 -0.074 0.000 1.118 86 A HN 0.284 nan 8.150 nan 0.000 0.482 87 N N 1.685 120.362 118.700 -0.039 0.000 2.144 87 N HA -0.279 4.460 4.740 -0.000 0.000 0.195 87 N C 1.576 177.071 175.510 -0.026 0.000 1.006 87 N CA 2.492 55.525 53.050 -0.028 0.000 0.880 87 N CB -0.594 37.881 38.487 -0.020 0.000 1.018 87 N HN 0.797 nan 8.380 nan 0.000 0.443 88 I N -0.028 120.525 120.570 -0.028 0.000 2.094 88 I HA -0.316 3.854 4.170 -0.000 0.000 0.236 88 I C 0.544 176.648 176.117 -0.023 0.000 1.016 88 I CA 1.291 62.577 61.300 -0.023 0.000 1.294 88 I CB -0.903 37.080 38.000 -0.029 0.000 1.006 88 I HN 0.221 nan 8.210 nan 0.000 0.397 89 D N 1.453 121.830 120.400 -0.038 0.000 2.424 89 D HA 0.302 4.941 4.640 -0.000 0.000 0.244 89 D C 0.152 176.438 176.300 -0.025 0.000 1.134 89 D CA 0.569 54.547 54.000 -0.037 0.000 0.881 89 D CB 1.987 42.740 40.800 -0.078 0.000 1.191 89 D HN 0.213 nan 8.370 nan 0.000 0.445 90 L N 2.792 124.016 121.223 0.002 0.000 2.918 90 L HA 0.025 4.365 4.340 -0.000 0.000 0.337 90 L C 0.448 177.347 176.870 0.048 0.000 1.288 90 L CA -0.105 54.745 54.840 0.017 0.000 0.735 90 L CB 0.125 42.191 42.059 0.011 0.000 1.134 90 L HN 0.169 nan 8.230 nan 0.000 0.558 91 N N -0.085 118.661 118.700 0.076 0.000 2.202 91 N HA 0.152 4.892 4.740 -0.000 0.000 0.191 91 N C 0.886 176.488 175.510 0.154 0.000 1.054 91 N CA 0.350 53.471 53.050 0.118 0.000 0.877 91 N CB 0.061 38.635 38.487 0.145 0.000 1.057 91 N HN 0.023 nan 8.380 nan 0.000 0.456 92 R N -0.704 119.920 120.500 0.207 0.000 3.075 92 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 92 R C -0.553 175.965 176.300 0.363 0.000 0.799 92 R CA 1.991 58.244 56.100 0.255 0.000 1.783 92 R CB -2.023 28.374 30.300 0.161 0.000 1.344 92 R HN 0.482 nan 8.270 nan 0.000 0.587 93 K N 1.698 122.285 120.400 0.312 0.000 2.268 93 K HA 0.589 4.909 4.320 -0.000 0.000 0.276 93 K C 0.764 177.683 176.600 0.532 0.000 1.080 93 K CA 0.055 56.635 56.287 0.488 0.000 0.910 93 K CB 1.512 34.114 32.500 0.169 0.000 1.163 93 K HN 0.047 nan 8.250 nan 0.000 0.465 94 V N 0.956 121.254 119.914 0.640 0.000 0.692 94 V HA -0.283 3.837 4.120 -0.000 0.000 0.129 94 V C 1.159 177.258 176.094 0.009 0.000 2.818 94 V CA 0.954 63.283 62.300 0.048 0.000 3.784 94 V CB -1.865 30.018 31.823 0.099 0.000 1.152 94 V HN 0.627 nan 8.190 nan 0.000 1.178 95 L N 1.579 122.915 121.223 0.189 0.000 2.013 95 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 95 L C 2.540 179.438 176.870 0.046 0.000 1.073 95 L CA 3.309 58.271 54.840 0.203 0.000 0.753 95 L CB -0.780 41.484 42.059 0.343 0.000 0.890 95 L HN 0.530 nan 8.230 nan 0.000 0.432 96 A N -0.896 121.893 122.820 -0.051 0.000 1.859 96 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 96 A C 2.229 179.622 177.584 -0.318 0.000 1.198 96 A CA 2.190 54.087 52.037 -0.232 0.000 0.629 96 A CB -1.249 17.555 19.000 -0.326 0.000 0.830 96 A HN 0.642 nan 8.150 nan 0.000 0.446 97 D N -0.117 120.058 120.400 -0.376 0.000 2.133 97 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 97 D C 1.920 178.117 176.300 -0.172 0.000 1.001 97 D CA 1.887 55.714 54.000 -0.288 0.000 0.844 97 D CB -0.185 40.434 40.800 -0.301 0.000 0.944 97 D HN 0.522 nan 8.370 nan 0.000 0.447 98 I N 1.003 121.513 120.570 -0.100 0.000 2.264 98 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 98 I C 2.588 178.687 176.117 -0.029 0.000 1.111 98 I CA 1.184 62.484 61.300 -0.000 0.000 1.382 98 I CB -0.254 37.813 38.000 0.111 0.000 1.060 98 I HN 0.022 nan 8.210 nan 0.000 0.418 99 A N 0.127 122.805 122.820 -0.237 0.000 2.119 99 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 99 A C 2.375 179.692 177.584 -0.446 0.000 1.152 99 A CA 1.253 52.874 52.037 -0.693 0.000 0.708 99 A CB -0.345 17.737 19.000 -1.530 0.000 0.805 99 A HN 0.414 nan 8.150 nan 0.000 0.460 100 A N -0.161 122.486 122.820 -0.288 0.000 1.924 100 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 100 A C 2.220 179.730 177.584 -0.123 0.000 1.198 100 A CA 0.904 52.816 52.037 -0.208 0.000 0.657 100 A CB -0.139 18.739 19.000 -0.203 0.000 0.852 100 A HN 0.453 nan 8.150 nan 0.000 0.454 101 R N -0.461 119.981 120.500 -0.097 0.000 2.074 101 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 101 R C -0.129 176.163 176.300 -0.014 0.000 1.137 101 R CA 0.681 56.750 56.100 -0.051 0.000 0.998 101 R CB -0.073 30.198 30.300 -0.049 0.000 0.895 101 R HN 0.229 nan 8.270 nan 0.000 0.442 102 E N 1.188 121.393 120.200 0.008 0.000 1.998 102 E HA 0.119 4.469 4.350 -0.000 0.000 0.257 102 E C -2.044 174.622 176.600 0.110 0.000 1.038 102 E CA -2.000 54.431 56.400 0.051 0.000 0.869 102 E CB 1.346 31.080 29.700 0.058 0.000 1.135 102 E HN 0.035 nan 8.360 nan 0.000 0.430 103 P HA -0.125 nan 4.420 nan 0.000 0.217 103 P C 0.679 178.084 177.300 0.174 0.000 1.151 103 P CA 0.898 64.105 63.100 0.178 0.000 0.828 103 P CB 0.451 32.227 31.700 0.127 0.000 0.788 104 E N -0.001 120.260 120.200 0.103 0.000 2.033 104 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 104 E C 2.051 178.695 176.600 0.074 0.000 1.011 104 E CA 1.597 58.037 56.400 0.066 0.000 0.815 104 E CB -0.742 28.984 29.700 0.044 0.000 0.755 104 E HN 0.140 nan 8.360 nan 0.000 0.451 105 A N 1.276 124.154 122.820 0.098 0.000 1.824 105 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 105 A C 2.030 179.705 177.584 0.153 0.000 1.209 105 A CA 1.454 53.555 52.037 0.107 0.000 0.614 105 A CB -1.191 17.878 19.000 0.114 0.000 0.852 105 A HN 0.335 nan 8.150 nan 0.000 0.447 106 F N 1.158 121.157 119.950 0.082 0.000 2.079 106 F HA -0.363 4.164 4.527 -0.000 0.000 0.296 106 F C 2.230 178.137 175.800 0.177 0.000 1.084 106 F CA 2.641 60.717 58.000 0.127 0.000 1.236 106 F CB -0.439 38.619 39.000 0.096 0.000 0.984 106 F HN 0.363 nan 8.300 nan 0.000 0.488 107 K N 0.027 120.457 120.400 0.051 0.000 2.001 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 107 K C 2.279 178.782 176.600 -0.163 0.000 1.050 107 K CA 1.751 57.948 56.287 -0.151 0.000 0.934 107 K CB -0.752 31.637 32.500 -0.185 0.000 0.718 107 K HN 0.333 nan 8.250 nan 0.000 0.443 108 A N 1.230 124.004 122.820 -0.077 0.000 1.879 108 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 108 A C 2.182 179.723 177.584 -0.072 0.000 1.368 108 A CA 2.561 54.563 52.037 -0.058 0.000 0.707 108 A CB -1.315 17.677 19.000 -0.014 0.000 0.846 108 A HN 0.399 nan 8.150 nan 0.000 0.468 109 L N -0.800 120.392 121.223 -0.051 0.000 2.081 109 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 109 L C 2.476 179.297 176.870 -0.081 0.000 1.080 109 L CA 1.460 56.271 54.840 -0.048 0.000 0.754 109 L CB -0.795 41.303 42.059 0.065 0.000 0.893 109 L HN 0.319 nan 8.230 nan 0.000 0.433 110 V N 0.026 119.867 119.914 -0.121 0.000 2.221 110 V HA -0.389 3.731 4.120 -0.000 0.000 0.244 110 V C 2.237 178.304 176.094 -0.046 0.000 1.043 110 V CA 2.318 64.597 62.300 -0.035 0.000 0.996 110 V CB -0.566 31.204 31.823 -0.088 0.000 0.636 110 V HN 0.462 nan 8.190 nan 0.000 0.454 111 D N -0.375 119.979 120.400 -0.077 0.000 2.203 111 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 111 D C 1.999 178.259 176.300 -0.067 0.000 0.997 111 D CA 1.482 55.442 54.000 -0.067 0.000 0.863 111 D CB -0.217 40.533 40.800 -0.083 0.000 0.928 111 D HN 0.438 nan 8.370 nan 0.000 0.458 112 A N -0.493 122.279 122.820 -0.080 0.000 1.908 112 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 112 A C 2.324 179.848 177.584 -0.100 0.000 1.181 112 A CA 2.157 54.144 52.037 -0.083 0.000 0.627 112 A CB -0.951 17.997 19.000 -0.087 0.000 0.818 112 A HN 0.281 nan 8.150 nan 0.000 0.445 113 S N -0.930 114.689 115.700 -0.135 0.000 2.357 113 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 113 S C 2.222 176.769 174.600 -0.088 0.000 1.031 113 S CA 1.297 59.405 58.200 -0.153 0.000 0.982 113 S CB -0.391 62.658 63.200 -0.251 0.000 0.853 113 S HN 0.613 nan 8.310 nan 0.000 0.458 114 R N 1.066 121.533 120.500 -0.056 0.000 2.117 114 R HA -0.040 4.300 4.340 -0.000 0.000 0.243 114 R C 0.712 176.991 176.300 -0.036 0.000 1.143 114 R CA 1.521 57.603 56.100 -0.031 0.000 0.968 114 R CB -0.408 29.883 30.300 -0.015 0.000 0.863 114 R HN 0.345 nan 8.270 nan 0.000 0.444 115 N N -0.279 118.394 118.700 -0.045 0.000 2.441 115 N HA 0.034 4.774 4.740 -0.000 0.000 0.225 115 N C -0.365 175.118 175.510 -0.045 0.000 1.208 115 N CA 0.725 53.751 53.050 -0.041 0.000 0.847 115 N CB 1.295 39.757 38.487 -0.042 0.000 1.121 115 N HN 0.345 nan 8.380 nan 0.000 0.479 116 A N -1.039 121.751 122.820 -0.049 0.000 2.654 116 A HA 0.127 4.447 4.320 -0.000 0.000 0.203 116 A C 1.551 179.107 177.584 -0.047 0.000 1.306 116 A CA -0.344 51.663 52.037 -0.050 0.000 1.041 116 A CB 0.453 19.412 19.000 -0.067 0.000 1.217 116 A HN 0.175 nan 8.150 nan 0.000 0.510 117 R N 0.026 120.502 120.500 -0.041 0.000 1.970 117 R HA 0.323 4.663 4.340 -0.000 0.000 0.200 117 R C 0.596 176.883 176.300 -0.021 0.000 1.457 117 R CA 0.536 56.617 56.100 -0.032 0.000 1.139 117 R CB -0.002 30.281 30.300 -0.029 0.000 0.977 117 R HN 0.510 nan 8.270 nan 0.000 0.477 118 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 118 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481