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 1k58_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLHQSIFR RP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.367 176.300 0.111 0.000 2.045 2 D CA 0.000 54.064 54.000 0.107 0.000 0.868 2 D CB 0.000 40.873 40.800 0.122 0.000 0.688 3 N N -0.284 118.530 118.700 0.190 0.000 2.483 3 N HA 0.276 5.016 4.740 0.000 0.000 0.267 3 N C 0.847 176.467 175.510 0.184 0.000 0.998 3 N CA -0.207 52.946 53.050 0.173 0.000 0.918 3 N CB 1.060 39.671 38.487 0.207 0.000 1.215 3 N HN 0.350 nan 8.380 nan 0.000 0.500 4 S N 3.475 119.247 115.700 0.120 0.000 2.469 4 S HA -0.109 4.361 4.470 0.000 0.000 0.238 4 S C 1.538 176.220 174.600 0.137 0.000 0.998 4 S CA 0.785 59.051 58.200 0.109 0.000 0.957 4 S CB -0.007 63.237 63.200 0.073 0.000 0.764 4 S HN 0.621 nan 8.310 nan 0.000 0.514 5 R N -0.955 119.633 120.500 0.148 0.000 2.080 5 R HA 0.082 4.422 4.340 0.000 0.000 0.222 5 R C 2.274 178.752 176.300 0.296 0.000 1.107 5 R CA 1.268 57.464 56.100 0.160 0.000 0.980 5 R CB -0.549 29.812 30.300 0.102 0.000 0.879 5 R HN 0.611 nan 8.270 nan 0.000 0.439 6 Y N 1.824 122.219 120.300 0.159 0.000 2.242 6 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 6 Y C 2.364 178.420 175.900 0.260 0.000 1.137 6 Y CA 1.838 60.053 58.100 0.192 0.000 1.181 6 Y CB -0.492 38.012 38.460 0.073 0.000 0.989 6 Y HN 0.042 nan 8.280 nan 0.000 0.527 7 T N -2.717 111.829 114.554 -0.013 0.000 3.055 7 T HA -0.148 4.202 4.350 0.000 0.000 0.265 7 T C 1.678 176.371 174.700 -0.011 0.000 1.111 7 T CA 1.416 63.435 62.100 -0.136 0.000 1.118 7 T CB -0.805 68.045 68.868 -0.031 0.000 0.909 7 T HN 0.708 nan 8.240 nan 0.000 0.501 8 H N -0.589 118.490 119.070 0.014 0.000 2.448 8 H HA 0.179 4.736 4.556 0.000 0.000 0.292 8 H C 1.736 177.073 175.328 0.015 0.000 1.035 8 H CA 0.943 57.001 56.048 0.016 0.000 1.349 8 H CB -0.337 29.464 29.762 0.064 0.000 1.425 8 H HN 0.395 nan 8.280 nan 0.000 0.539 9 F N 0.785 120.814 119.950 0.131 0.000 2.084 9 F HA -0.103 4.424 4.527 0.000 0.000 0.296 9 F C 1.855 177.634 175.800 -0.035 0.000 1.111 9 F CA 1.332 59.407 58.000 0.126 0.000 1.224 9 F CB -0.493 38.594 39.000 0.147 0.000 0.991 9 F HN 0.164 nan 8.300 nan 0.000 0.471 10 L N -0.213 120.902 121.223 -0.181 0.000 1.989 10 L HA -0.260 4.080 4.340 0.000 0.000 0.211 10 L C 2.468 179.202 176.870 -0.226 0.000 1.071 10 L CA 2.062 56.735 54.840 -0.277 0.000 0.749 10 L CB -1.253 40.597 42.059 -0.348 0.000 0.890 10 L HN 0.208 nan 8.230 nan 0.000 0.431 11 T N -0.191 114.235 114.554 -0.213 0.000 2.624 11 T HA -0.283 4.067 4.350 0.000 0.000 0.268 11 T C 1.523 176.078 174.700 -0.242 0.000 1.041 11 T CA 2.049 64.037 62.100 -0.185 0.000 1.159 11 T CB -0.213 68.544 68.868 -0.184 0.000 0.863 11 T HN 0.560 nan 8.240 nan 0.000 0.434 12 Q N -0.891 118.623 119.800 -0.477 0.000 2.247 12 Q HA 0.126 4.466 4.340 0.000 0.000 0.204 12 Q C 0.389 175.771 176.000 -1.029 0.000 0.872 12 Q CA 0.333 55.754 55.803 -0.637 0.000 0.951 12 Q CB 0.309 28.577 28.738 -0.784 0.000 1.099 12 Q HN 0.535 nan 8.270 nan 0.000 0.501 13 H N -0.844 117.941 119.070 -0.475 0.000 3.182 13 H HA 0.218 4.774 4.556 0.000 0.000 0.254 13 H C -1.400 173.779 175.328 -0.249 0.000 1.197 13 H CA -0.267 55.431 56.048 -0.584 0.000 1.061 13 H CB 0.597 29.820 29.762 -0.899 0.000 1.722 13 H HN 0.223 nan 8.280 nan 0.000 0.662 14 Y N 1.192 121.430 120.300 -0.103 0.000 2.406 14 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 14 Y C -1.384 174.574 175.900 0.097 0.000 0.975 14 Y CA -0.882 57.219 58.100 0.002 0.000 1.056 14 Y CB 1.782 40.206 38.460 -0.061 0.000 1.210 14 Y HN -0.093 nan 8.280 nan 0.000 0.448 15 D N 4.305 124.425 120.400 -0.467 0.000 2.375 15 D HA 0.394 5.034 4.640 0.000 0.000 0.241 15 D C 0.341 176.360 176.300 -0.468 0.000 1.361 15 D CA 0.365 54.210 54.000 -0.259 0.000 0.995 15 D CB 1.632 42.406 40.800 -0.043 0.000 1.312 15 D HN 0.786 nan 8.370 nan 0.000 0.576 16 A N 4.463 127.032 122.820 -0.420 0.000 1.863 16 A HA -0.152 4.168 4.320 0.000 0.000 0.218 16 A C 0.695 178.220 177.584 -0.098 0.000 1.233 16 A CA 1.537 53.478 52.037 -0.159 0.000 0.655 16 A CB -0.196 18.906 19.000 0.170 0.000 0.839 16 A HN 0.552 nan 8.150 nan 0.000 0.454 17 K N -0.782 119.567 120.400 -0.085 0.000 2.553 17 K HA 0.554 4.875 4.320 0.000 0.000 0.250 17 K C -3.557 172.938 176.600 -0.175 0.000 0.953 17 K CA -1.765 54.438 56.287 -0.140 0.000 0.800 17 K CB 2.119 34.570 32.500 -0.082 0.000 1.243 17 K HN 0.098 nan 8.250 nan 0.000 0.435 18 P HA 0.311 nan 4.420 nan 0.000 0.301 18 P C -0.102 177.007 177.300 -0.318 0.000 1.385 18 P CA -0.584 62.302 63.100 -0.357 0.000 0.902 18 P CB 1.715 32.908 31.700 -0.845 0.000 0.965 19 Q N 1.300 120.990 119.800 -0.183 0.000 2.364 19 Q HA 0.057 4.397 4.340 0.000 0.000 0.209 19 Q C 0.883 176.780 176.000 -0.173 0.000 0.977 19 Q CA 0.864 56.580 55.803 -0.146 0.000 0.885 19 Q CB 0.077 28.763 28.738 -0.085 0.000 0.941 19 Q HN 0.612 nan 8.270 nan 0.000 0.464 20 G N -0.594 108.064 108.800 -0.237 0.000 2.563 20 G HA2 0.495 4.455 3.960 0.000 0.000 0.302 20 G HA3 0.495 4.455 3.960 0.000 0.000 0.302 20 G C -0.347 174.257 174.900 -0.493 0.000 1.301 20 G CA -0.643 44.315 45.100 -0.236 0.000 0.965 20 G HN -0.021 nan 8.290 nan 0.000 0.480 21 R N 0.232 120.510 120.500 -0.370 0.000 2.616 21 R HA 0.145 4.485 4.340 0.000 0.000 0.427 21 R C -0.372 175.866 176.300 -0.103 0.000 1.030 21 R CA -0.318 55.519 56.100 -0.438 0.000 1.133 21 R CB 0.801 30.908 30.300 -0.322 0.000 1.444 21 R HN 0.779 nan 8.270 nan 0.000 0.578 22 D N -0.506 119.889 120.400 -0.008 0.000 2.469 22 D HA 0.030 4.670 4.640 0.000 0.000 0.278 22 D C 0.675 177.060 176.300 0.141 0.000 1.231 22 D CA -0.363 53.675 54.000 0.064 0.000 1.075 22 D CB 0.400 41.223 40.800 0.038 0.000 1.121 22 D HN -0.328 nan 8.370 nan 0.000 0.571 23 D N -1.122 119.343 120.400 0.109 0.000 2.144 23 D HA -0.083 4.557 4.640 0.000 0.000 0.199 23 D C 1.935 178.302 176.300 0.112 0.000 0.984 23 D CA 1.006 55.078 54.000 0.120 0.000 0.834 23 D CB -0.125 40.726 40.800 0.085 0.000 0.955 23 D HN 0.332 nan 8.370 nan 0.000 0.465 24 R N -0.782 119.772 120.500 0.090 0.000 2.235 24 R HA -0.067 4.273 4.340 0.000 0.000 0.213 24 R C 1.859 178.201 176.300 0.069 0.000 1.059 24 R CA 0.369 56.508 56.100 0.065 0.000 0.997 24 R CB -0.117 30.210 30.300 0.045 0.000 0.884 24 R HN 0.327 nan 8.270 nan 0.000 0.462 25 Y N -0.237 120.041 120.300 -0.038 0.000 2.269 25 Y HA -0.127 4.423 4.550 0.000 0.000 0.294 25 Y C 2.153 177.990 175.900 -0.106 0.000 1.120 25 Y CA 0.722 58.771 58.100 -0.085 0.000 1.159 25 Y CB -0.528 37.872 38.460 -0.100 0.000 1.024 25 Y HN -0.075 nan 8.280 nan 0.000 0.532 26 c N 1.288 119.816 118.600 -0.120 0.000 2.413 26 c HA -0.178 4.392 4.570 0.000 0.000 0.276 26 c C 2.512 176.489 174.090 -0.188 0.000 1.236 26 c CA 1.842 58.042 56.329 -0.216 0.000 1.735 26 c CB -0.946 41.585 42.510 0.036 0.000 2.031 26 c HN 0.641 nan 8.230 nan 0.000 0.474 27 E N -0.203 120.000 120.200 0.004 0.000 2.347 27 E HA -0.129 4.221 4.350 0.000 0.000 0.196 27 E C 2.168 178.759 176.600 -0.015 0.000 1.008 27 E CA 0.986 57.447 56.400 0.102 0.000 0.852 27 E CB -0.072 29.701 29.700 0.122 0.000 0.783 27 E HN 0.638 nan 8.360 nan 0.000 0.505 28 S N 0.964 116.591 115.700 -0.121 0.000 2.324 28 S HA -0.045 4.425 4.470 0.000 0.000 0.210 28 S C 2.014 176.479 174.600 -0.225 0.000 1.027 28 S CA 0.199 58.315 58.200 -0.141 0.000 0.945 28 S CB -0.132 62.986 63.200 -0.136 0.000 0.908 28 S HN 0.296 nan 8.310 nan 0.000 0.496 29 I N 1.553 121.865 120.570 -0.430 0.000 2.194 29 I HA -0.200 3.970 4.170 0.000 0.000 0.246 29 I C 2.297 178.207 176.117 -0.345 0.000 1.093 29 I CA 1.604 62.598 61.300 -0.509 0.000 1.355 29 I CB -0.159 37.246 38.000 -0.992 0.000 1.046 29 I HN 0.361 nan 8.210 nan 0.000 0.413 30 M N 0.154 119.575 119.600 -0.299 0.000 2.108 30 M HA -0.244 4.236 4.480 0.000 0.000 0.261 30 M C 2.445 178.705 176.300 -0.067 0.000 1.066 30 M CA 1.805 57.016 55.300 -0.147 0.000 1.107 30 M CB -1.389 31.042 32.600 -0.280 0.000 1.356 30 M HN 0.384 nan 8.290 nan 0.000 0.406 31 R N 1.167 121.636 120.500 -0.052 0.000 2.115 31 R HA -0.139 4.202 4.340 0.000 0.000 0.226 31 R C 2.105 178.383 176.300 -0.036 0.000 1.100 31 R CA 1.502 57.597 56.100 -0.008 0.000 0.980 31 R CB -0.203 30.101 30.300 0.006 0.000 0.875 31 R HN 0.414 nan 8.270 nan 0.000 0.445 32 R N -0.290 120.162 120.500 -0.079 0.000 2.313 32 R HA 0.116 4.456 4.340 0.000 0.000 0.199 32 R C 0.277 176.531 176.300 -0.076 0.000 0.958 32 R CA 0.276 56.330 56.100 -0.077 0.000 1.047 32 R CB 0.394 30.634 30.300 -0.100 0.000 0.955 32 R HN 0.009 nan 8.270 nan 0.000 0.481 33 R N 0.615 121.071 120.500 -0.073 0.000 2.748 33 R HA 0.182 4.522 4.340 0.000 0.000 0.395 33 R C 0.079 176.348 176.300 -0.052 0.000 1.128 33 R CA 0.232 56.294 56.100 -0.064 0.000 1.042 33 R CB 0.985 31.254 30.300 -0.051 0.000 1.392 33 R HN 0.443 nan 8.270 nan 0.000 0.582 34 G N 1.466 110.247 108.800 -0.031 0.000 2.379 34 G HA2 -0.252 3.708 3.960 0.000 0.000 0.297 34 G HA3 -0.252 3.708 3.960 0.000 0.000 0.297 34 G C 0.305 175.203 174.900 -0.004 0.000 1.004 34 G CA 0.139 45.233 45.100 -0.010 0.000 0.921 34 G HN 0.260 nan 8.290 nan 0.000 0.511 35 L N 0.891 122.112 121.223 -0.003 0.000 2.928 35 L HA 0.360 4.700 4.340 0.000 0.000 0.246 35 L C 1.939 178.851 176.870 0.070 0.000 1.239 35 L CA 1.357 56.201 54.840 0.007 0.000 1.035 35 L CB 0.062 42.098 42.059 -0.038 0.000 1.360 35 L HN 0.501 nan 8.230 nan 0.000 0.529 36 T N -6.854 107.754 114.554 0.091 0.000 3.004 36 T HA 0.189 4.539 4.350 0.000 0.000 0.266 36 T C 0.824 175.618 174.700 0.158 0.000 0.986 36 T CA -0.050 62.132 62.100 0.138 0.000 0.902 36 T CB 0.276 69.230 68.868 0.142 0.000 1.118 36 T HN -0.014 nan 8.240 nan 0.000 0.522 37 S N 3.635 119.429 115.700 0.156 0.000 2.252 37 S HA 0.519 4.989 4.470 0.000 0.000 0.187 37 S C -2.326 172.439 174.600 0.274 0.000 1.587 37 S CA -1.150 57.202 58.200 0.252 0.000 1.215 37 S CB 0.225 63.534 63.200 0.182 0.000 1.085 37 S HN 0.407 nan 8.310 nan 0.000 0.466 38 P HA 0.335 nan 4.420 nan 0.000 0.274 38 P C -0.577 176.757 177.300 0.057 0.000 1.260 38 P CA -0.483 62.669 63.100 0.086 0.000 0.793 38 P CB 0.312 31.859 31.700 -0.255 0.000 1.048 39 c N 0.948 119.552 118.600 0.007 0.000 2.499 39 c HA 0.253 4.824 4.570 0.000 0.000 0.386 39 c C 0.948 175.082 174.090 0.074 0.000 1.293 39 c CA -0.751 55.625 56.329 0.078 0.000 1.884 39 c CB -0.876 41.647 42.510 0.022 0.000 2.509 39 c HN 0.408 nan 8.230 nan 0.000 0.566 40 K N 2.631 123.119 120.400 0.147 0.000 2.401 40 K HA -0.007 4.313 4.320 0.000 0.000 0.278 40 K C 1.156 177.856 176.600 0.166 0.000 1.018 40 K CA 0.389 56.736 56.287 0.098 0.000 0.981 40 K CB 0.759 33.286 32.500 0.044 0.000 0.933 40 K HN 0.862 nan 8.250 nan 0.000 0.477 41 D N 3.555 124.003 120.400 0.081 0.000 2.144 41 D HA -0.140 4.500 4.640 0.000 0.000 0.200 41 D C 0.718 177.104 176.300 0.145 0.000 0.978 41 D CA 0.978 55.029 54.000 0.084 0.000 0.833 41 D CB 0.200 41.009 40.800 0.015 0.000 0.961 41 D HN 0.455 nan 8.370 nan 0.000 0.470 42 I N -0.859 119.768 120.570 0.094 0.000 2.680 42 I HA 0.379 4.549 4.170 0.000 0.000 0.291 42 I C -2.000 174.104 176.117 -0.022 0.000 1.244 42 I CA -0.701 60.639 61.300 0.067 0.000 1.042 42 I CB 2.016 40.049 38.000 0.056 0.000 1.277 42 I HN -0.088 nan 8.210 nan 0.000 0.423 43 N N 3.442 122.076 118.700 -0.110 0.000 2.287 43 N HA 0.594 5.334 4.740 0.000 0.000 0.289 43 N C -1.768 173.501 175.510 -0.401 0.000 1.066 43 N CA -0.328 52.555 53.050 -0.279 0.000 0.841 43 N CB 2.365 40.598 38.487 -0.424 0.000 1.599 43 N HN 0.477 nan 8.380 nan 0.000 0.476 44 T N 2.728 116.991 114.554 -0.485 0.000 2.812 44 T HA 0.481 4.831 4.350 0.000 0.000 0.282 44 T C -1.071 173.234 174.700 -0.657 0.000 0.990 44 T CA -0.219 61.554 62.100 -0.545 0.000 0.960 44 T CB 0.118 68.556 68.868 -0.717 0.000 0.948 44 T HN 0.259 nan 8.240 nan 0.000 0.438 45 F N 2.227 122.036 119.950 -0.235 0.000 2.432 45 F HA 0.648 5.175 4.527 0.000 0.000 0.329 45 F C 0.450 175.963 175.800 -0.480 0.000 1.076 45 F CA -1.242 56.606 58.000 -0.254 0.000 1.018 45 F CB 0.959 39.894 39.000 -0.108 0.000 1.201 45 F HN 0.304 nan 8.300 nan 0.000 0.489 46 I N 2.518 122.928 120.570 -0.267 0.000 2.493 46 I HA 0.347 4.517 4.170 0.000 0.000 0.298 46 I C -0.443 175.387 176.117 -0.478 0.000 0.998 46 I CA -0.790 60.278 61.300 -0.386 0.000 1.137 46 I CB 1.365 39.279 38.000 -0.145 0.000 1.310 46 I HN 0.504 nan 8.210 nan 0.000 0.445 47 H N 3.050 122.096 119.070 -0.039 0.000 2.710 47 H HA 0.791 5.347 4.556 0.000 0.000 0.361 47 H C 0.396 175.746 175.328 0.036 0.000 1.175 47 H CA -0.493 55.481 56.048 -0.123 0.000 1.206 47 H CB 1.650 31.373 29.762 -0.066 0.000 1.750 47 H HN 0.851 nan 8.280 nan 0.000 0.553 48 G N 0.690 109.584 108.800 0.155 0.000 2.582 48 G HA2 -0.258 3.702 3.960 0.000 0.000 0.222 48 G HA3 -0.258 3.702 3.960 0.000 0.000 0.222 48 G C -0.200 174.888 174.900 0.313 0.000 1.311 48 G CA -0.369 44.861 45.100 0.216 0.000 0.915 48 G HN 0.887 nan 8.290 nan 0.000 0.528 49 N N 0.363 119.236 118.700 0.288 0.000 2.292 49 N HA 0.095 4.835 4.740 0.000 0.000 0.258 49 N C 1.452 177.185 175.510 0.373 0.000 1.261 49 N CA 1.047 54.269 53.050 0.287 0.000 0.845 49 N CB 0.663 39.277 38.487 0.212 0.000 1.064 49 N HN 0.741 nan 8.380 nan 0.000 0.471 50 K N 2.795 123.371 120.400 0.294 0.000 2.366 50 K HA -0.088 4.232 4.320 0.000 0.000 0.198 50 K C 1.444 178.129 176.600 0.142 0.000 1.044 50 K CA 0.687 57.063 56.287 0.150 0.000 0.973 50 K CB 0.111 32.556 32.500 -0.093 0.000 0.767 50 K HN 0.587 nan 8.250 nan 0.000 0.475 51 R N 0.154 120.743 120.500 0.149 0.000 2.246 51 R HA 0.146 4.486 4.340 0.000 0.000 0.199 51 R C 1.233 177.623 176.300 0.150 0.000 0.984 51 R CA 1.008 57.179 56.100 0.118 0.000 1.015 51 R CB -0.209 30.144 30.300 0.088 0.000 0.930 51 R HN -0.079 nan 8.270 nan 0.000 0.475 52 S N 0.006 115.842 115.700 0.226 0.000 2.660 52 S HA 0.135 4.606 4.470 0.000 0.000 0.228 52 S C 1.225 176.059 174.600 0.389 0.000 0.966 52 S CA 0.522 58.902 58.200 0.300 0.000 0.940 52 S CB -0.167 63.240 63.200 0.347 0.000 0.773 52 S HN 0.332 nan 8.310 nan 0.000 0.535 53 I N 0.153 120.862 120.570 0.232 0.000 3.194 53 I HA 0.084 4.254 4.170 0.000 0.000 0.271 53 I C 1.895 178.031 176.117 0.032 0.000 1.150 53 I CA 0.356 61.714 61.300 0.096 0.000 1.440 53 I CB -0.001 38.082 38.000 0.138 0.000 1.276 53 I HN 0.043 nan 8.210 nan 0.000 0.457 54 K N 1.534 121.959 120.400 0.041 0.000 2.209 54 K HA -0.068 4.252 4.320 0.000 0.000 0.204 54 K C 2.070 178.653 176.600 -0.028 0.000 1.048 54 K CA 1.306 57.572 56.287 -0.035 0.000 0.940 54 K CB -0.158 32.312 32.500 -0.050 0.000 0.729 54 K HN 0.296 nan 8.250 nan 0.000 0.451 55 A N 1.152 123.988 122.820 0.026 0.000 2.019 55 A HA -0.126 4.194 4.320 0.000 0.000 0.219 55 A C 1.992 179.593 177.584 0.028 0.000 1.164 55 A CA 1.097 53.155 52.037 0.035 0.000 0.644 55 A CB -0.543 18.502 19.000 0.075 0.000 0.805 55 A HN 0.200 nan 8.150 nan 0.000 0.449 56 I N -0.565 120.022 120.570 0.028 0.000 2.335 56 I HA -0.331 3.839 4.170 0.000 0.000 0.251 56 I C 2.150 178.253 176.117 -0.024 0.000 1.129 56 I CA 0.900 62.207 61.300 0.012 0.000 1.402 56 I CB -0.428 37.554 38.000 -0.029 0.000 1.069 56 I HN 0.363 nan 8.210 nan 0.000 0.424 57 c N 0.827 119.397 118.600 -0.050 0.000 2.419 57 c HA -0.092 4.478 4.570 0.000 0.000 0.283 57 c C 1.208 175.274 174.090 -0.039 0.000 1.373 57 c CA 0.448 56.740 56.329 -0.062 0.000 1.781 57 c CB -1.807 40.647 42.510 -0.093 0.000 1.886 57 c HN 0.521 nan 8.230 nan 0.000 0.520 58 E N -0.620 119.566 120.200 -0.023 0.000 2.359 58 E HA 0.334 4.684 4.350 0.000 0.000 0.266 58 E C 0.003 176.602 176.600 -0.001 0.000 0.920 58 E CA -0.859 55.533 56.400 -0.014 0.000 0.788 58 E CB 0.371 30.062 29.700 -0.016 0.000 1.279 58 E HN -0.197 nan 8.360 nan 0.000 0.438 59 N N 1.064 119.763 118.700 -0.001 0.000 2.133 59 N HA -0.263 4.477 4.740 0.000 0.000 0.193 59 N C 1.452 176.969 175.510 0.011 0.000 1.012 59 N CA 1.715 54.768 53.050 0.005 0.000 0.871 59 N CB -0.240 38.249 38.487 0.002 0.000 1.011 59 N HN 0.608 nan 8.380 nan 0.000 0.435 60 K N 0.259 120.667 120.400 0.013 0.000 2.160 60 K HA -0.151 4.169 4.320 0.000 0.000 0.206 60 K C 0.792 177.410 176.600 0.030 0.000 1.047 60 K CA 1.611 57.910 56.287 0.019 0.000 0.930 60 K CB 0.061 32.573 32.500 0.020 0.000 0.720 60 K HN 0.044 nan 8.250 nan 0.000 0.450 61 N N -0.705 118.019 118.700 0.040 0.000 2.286 61 N HA 0.185 4.926 4.740 0.000 0.000 0.245 61 N C -1.495 174.056 175.510 0.068 0.000 1.363 61 N CA 0.131 53.219 53.050 0.064 0.000 0.822 61 N CB 1.690 40.242 38.487 0.107 0.000 1.345 61 N HN 0.228 nan 8.380 nan 0.000 0.494 62 G N -0.117 108.706 108.800 0.039 0.000 2.753 62 G HA2 0.436 4.396 3.960 0.000 0.000 0.297 62 G HA3 0.436 4.396 3.960 0.000 0.000 0.297 62 G C -1.562 173.349 174.900 0.018 0.000 1.430 62 G CA -0.478 44.639 45.100 0.028 0.000 1.040 62 G HN 0.063 nan 8.290 nan 0.000 0.530 63 N N 1.205 119.917 118.700 0.020 0.000 2.269 63 N HA 0.581 5.321 4.740 0.000 0.000 0.304 63 N C -2.721 172.809 175.510 0.034 0.000 1.072 63 N CA -1.485 51.578 53.050 0.022 0.000 0.802 63 N CB 2.405 40.906 38.487 0.025 0.000 1.348 63 N HN 0.148 nan 8.380 nan 0.000 0.484 64 P HA -0.015 nan 4.420 nan 0.000 0.266 64 P C -0.867 176.485 177.300 0.086 0.000 1.186 64 P CA 0.737 63.860 63.100 0.038 0.000 0.767 64 P CB 0.273 31.981 31.700 0.013 0.000 0.820 65 H N 0.914 119.955 119.070 -0.048 0.000 3.029 65 H HA 0.472 5.028 4.556 0.000 0.000 0.358 65 H C 0.653 175.935 175.328 -0.077 0.000 1.129 65 H CA -0.579 55.430 56.048 -0.065 0.000 1.230 65 H CB 0.943 30.655 29.762 -0.083 0.000 1.827 65 H HN 0.228 nan 8.280 nan 0.000 0.530 66 R N 1.474 121.683 120.500 -0.485 0.000 3.772 66 R HA -0.324 4.016 4.340 0.000 0.000 0.480 66 R C 0.717 176.948 176.300 -0.114 0.000 0.241 66 R CA 2.400 58.314 56.100 -0.311 0.000 1.508 66 R CB -1.294 28.834 30.300 -0.287 0.000 0.956 66 R HN 0.867 nan 8.270 nan 0.000 0.583 67 E N -0.578 119.587 120.200 -0.059 0.000 2.016 67 E HA 0.040 4.391 4.350 0.000 0.000 0.200 67 E C 1.190 177.784 176.600 -0.011 0.000 0.949 67 E CA 1.119 57.502 56.400 -0.028 0.000 0.879 67 E CB -0.229 29.463 29.700 -0.013 0.000 0.846 67 E HN 0.658 nan 8.360 nan 0.000 0.507 68 N N 0.822 119.524 118.700 0.004 0.000 2.236 68 N HA -0.015 4.725 4.740 0.000 0.000 0.196 68 N C -0.471 175.053 175.510 0.024 0.000 1.114 68 N CA 0.008 53.063 53.050 0.008 0.000 0.859 68 N CB 0.279 38.768 38.487 0.003 0.000 0.982 68 N HN 0.015 nan 8.380 nan 0.000 0.493 69 L N 1.916 123.165 121.223 0.044 0.000 2.439 69 L HA 0.313 4.654 4.340 0.000 0.000 0.269 69 L C 0.863 177.763 176.870 0.049 0.000 1.179 69 L CA 0.158 55.027 54.840 0.047 0.000 0.828 69 L CB 0.377 42.458 42.059 0.037 0.000 1.106 69 L HN 0.078 nan 8.230 nan 0.000 0.467 70 R N 2.536 123.030 120.500 -0.011 0.000 2.589 70 R HA 0.643 4.983 4.340 0.000 0.000 0.293 70 R C -0.875 175.372 176.300 -0.088 0.000 0.963 70 R CA -0.910 55.179 56.100 -0.018 0.000 0.905 70 R CB 2.580 32.864 30.300 -0.026 0.000 1.144 70 R HN 0.530 nan 8.270 nan 0.000 0.459 71 I N 0.871 121.400 120.570 -0.068 0.000 2.509 71 I HA 0.219 4.389 4.170 0.000 0.000 0.293 71 I C 0.119 176.226 176.117 -0.018 0.000 1.020 71 I CA -0.286 60.945 61.300 -0.115 0.000 1.088 71 I CB 1.946 39.850 38.000 -0.159 0.000 1.267 71 I HN 0.738 nan 8.210 nan 0.000 0.430 72 S N 6.222 121.939 115.700 0.027 0.000 2.593 72 S HA 0.296 4.766 4.470 0.000 0.000 0.269 72 S C 0.616 175.269 174.600 0.087 0.000 1.334 72 S CA -0.313 57.964 58.200 0.128 0.000 1.015 72 S CB 1.348 64.774 63.200 0.376 0.000 0.912 72 S HN 0.773 nan 8.310 nan 0.000 0.541 73 K N 0.741 121.188 120.400 0.080 0.000 2.168 73 K HA 0.066 4.386 4.320 0.000 0.000 0.201 73 K C 0.914 177.500 176.600 -0.023 0.000 1.049 73 K CA 0.765 57.066 56.287 0.024 0.000 0.974 73 K CB -0.164 32.349 32.500 0.021 0.000 0.792 73 K HN 0.828 nan 8.250 nan 0.000 0.463 74 S N 0.565 116.233 115.700 -0.053 0.000 2.586 74 S HA 0.255 4.725 4.470 0.000 0.000 0.274 74 S C 0.104 174.474 174.600 -0.383 0.000 1.281 74 S CA -0.768 57.288 58.200 -0.239 0.000 1.035 74 S CB 1.919 64.910 63.200 -0.349 0.000 0.962 74 S HN -0.042 nan 8.310 nan 0.000 0.512 75 S N 0.918 116.323 115.700 -0.492 0.000 2.601 75 S HA 0.634 5.104 4.470 0.000 0.000 0.271 75 S C -1.016 173.134 174.600 -0.750 0.000 1.305 75 S CA -0.493 57.324 58.200 -0.637 0.000 1.022 75 S CB -0.218 62.241 63.200 -1.234 0.000 0.940 75 S HN 0.546 nan 8.310 nan 0.000 0.525 76 F N 1.256 121.044 119.950 -0.270 0.000 2.561 76 F HA 0.397 4.924 4.527 0.000 0.000 0.321 76 F C 0.477 176.375 175.800 0.165 0.000 1.065 76 F CA -0.944 57.063 58.000 0.012 0.000 0.934 76 F CB 1.350 40.375 39.000 0.041 0.000 1.215 76 F HN 0.307 nan 8.300 nan 0.000 0.471 77 Q N 2.582 122.655 119.800 0.454 0.000 2.286 77 Q HA 0.509 4.849 4.340 0.000 0.000 0.257 77 Q C -0.603 175.515 176.000 0.196 0.000 0.941 77 Q CA -0.358 55.694 55.803 0.414 0.000 0.912 77 Q CB 1.936 30.894 28.738 0.367 0.000 1.192 77 Q HN 0.595 nan 8.270 nan 0.000 0.410 78 V N -0.463 119.540 119.914 0.147 0.000 3.007 78 V HA 0.716 4.836 4.120 0.000 0.000 0.311 78 V C -0.530 175.602 176.094 0.062 0.000 1.120 78 V CA -0.794 61.453 62.300 -0.089 0.000 0.980 78 V CB 2.362 34.096 31.823 -0.148 0.000 1.033 78 V HN 0.635 nan 8.190 nan 0.000 0.429 79 T N 2.075 116.671 114.554 0.070 0.000 2.864 79 T HA 0.513 4.863 4.350 0.000 0.000 0.299 79 T C -0.162 174.636 174.700 0.163 0.000 1.011 79 T CA -0.220 62.023 62.100 0.238 0.000 0.975 79 T CB 1.101 70.250 68.868 0.468 0.000 0.962 79 T HN 0.938 nan 8.240 nan 0.000 0.448 80 T N 2.798 117.409 114.554 0.096 0.000 2.771 80 T HA 0.289 4.639 4.350 0.000 0.000 0.291 80 T C 0.120 174.885 174.700 0.108 0.000 0.954 80 T CA -0.411 61.715 62.100 0.045 0.000 1.045 80 T CB 0.114 69.022 68.868 0.067 0.000 0.917 80 T HN 0.639 nan 8.240 nan 0.000 0.484 81 c N 4.787 123.428 118.600 0.068 0.000 2.223 81 c HA 0.427 4.997 4.570 0.000 0.000 0.324 81 c C 0.697 174.885 174.090 0.163 0.000 1.196 81 c CA -1.106 55.263 56.329 0.067 0.000 1.628 81 c CB -0.986 41.416 42.510 -0.181 0.000 2.229 81 c HN 0.780 nan 8.230 nan 0.000 0.486 82 K N 2.715 123.279 120.400 0.273 0.000 2.253 82 K HA 0.428 4.748 4.320 0.000 0.000 0.277 82 K C 0.024 176.852 176.600 0.380 0.000 1.053 82 K CA -0.349 56.104 56.287 0.276 0.000 0.892 82 K CB 0.577 33.178 32.500 0.168 0.000 1.102 82 K HN 0.564 nan 8.250 nan 0.000 0.469 83 L N 3.517 124.947 121.223 0.345 0.000 2.536 83 L HA -0.038 4.302 4.340 0.000 0.000 0.294 83 L C -0.252 176.590 176.870 -0.047 0.000 1.257 83 L CA 0.926 55.703 54.840 -0.106 0.000 0.850 83 L CB 0.204 42.198 42.059 -0.109 0.000 1.105 83 L HN 0.674 nan 8.230 nan 0.000 0.517 84 H N 3.801 122.738 119.070 -0.222 0.000 2.538 84 H HA 0.595 5.151 4.556 0.000 0.000 0.353 84 H C 0.134 175.394 175.328 -0.112 0.000 1.109 84 H CA 0.159 56.141 56.048 -0.110 0.000 1.192 84 H CB 1.339 31.052 29.762 -0.081 0.000 1.555 84 H HN 0.958 nan 8.280 nan 0.000 0.518 85 G N 2.687 111.040 108.800 -0.745 0.000 2.481 85 G HA2 -0.108 3.852 3.960 0.000 0.000 0.230 85 G HA3 -0.108 3.852 3.960 0.000 0.000 0.230 85 G C 0.420 175.185 174.900 -0.226 0.000 1.210 85 G CA 0.059 44.931 45.100 -0.380 0.000 0.936 85 G HN 1.257 nan 8.290 nan 0.000 0.583 86 G N -1.179 107.538 108.800 -0.138 0.000 2.524 86 G HA2 0.488 4.448 3.960 0.000 0.000 0.165 86 G HA3 0.488 4.448 3.960 0.000 0.000 0.165 86 G C 0.648 175.478 174.900 -0.117 0.000 1.427 86 G CA 1.538 46.567 45.100 -0.119 0.000 0.794 86 G HN 1.790 nan 8.290 nan 0.000 1.024 87 S N 2.606 118.247 115.700 -0.097 0.000 2.546 87 S HA 0.278 4.748 4.470 0.000 0.000 0.290 87 S C -0.680 173.816 174.600 -0.173 0.000 1.262 87 S CA -0.624 57.509 58.200 -0.111 0.000 1.083 87 S CB 1.224 64.412 63.200 -0.019 0.000 0.859 87 S HN 0.144 nan 8.310 nan 0.000 0.495 88 P HA 0.031 nan 4.420 nan 0.000 0.242 88 P C -0.376 176.634 177.300 -0.483 0.000 1.197 88 P CA 0.410 63.232 63.100 -0.463 0.000 0.765 88 P CB 0.009 31.299 31.700 -0.683 0.000 0.936 89 W N 2.040 123.335 121.300 -0.009 0.000 2.449 89 W HA 0.330 4.990 4.660 0.000 0.000 0.331 89 W C -1.772 174.740 176.519 -0.011 0.000 1.119 89 W CA -2.996 54.346 57.345 -0.005 0.000 1.240 89 W CB 0.858 30.315 29.460 -0.004 0.000 1.251 89 W HN -0.203 nan 8.180 nan 0.000 0.576 90 P HA 0.089 nan 4.420 nan 0.000 0.274 90 P C -2.080 175.297 177.300 0.129 0.000 1.237 90 P CA -0.905 62.299 63.100 0.174 0.000 0.793 90 P CB -0.131 31.660 31.700 0.151 0.000 0.977 91 P HA 0.111 nan 4.420 nan 0.000 0.271 91 P C -0.778 176.537 177.300 0.025 0.000 1.218 91 P CA -0.022 63.108 63.100 0.050 0.000 0.780 91 P CB 0.302 32.018 31.700 0.028 0.000 0.901 92 c N 2.697 121.299 118.600 0.004 0.000 2.239 92 c HA 0.376 4.946 4.570 0.000 0.000 0.323 92 c C 0.447 174.412 174.090 -0.207 0.000 1.205 92 c CA -0.383 55.873 56.329 -0.122 0.000 1.584 92 c CB -0.706 41.775 42.510 -0.048 0.000 2.201 92 c HN 0.558 nan 8.230 nan 0.000 0.475 93 Q N 1.408 121.059 119.800 -0.249 0.000 2.257 93 Q HA 0.568 4.908 4.340 0.000 0.000 0.255 93 Q C -1.126 174.680 176.000 -0.322 0.000 0.920 93 Q CA 0.027 55.724 55.803 -0.178 0.000 0.927 93 Q CB 1.212 29.883 28.738 -0.111 0.000 1.229 93 Q HN 0.714 nan 8.270 nan 0.000 0.433 94 Y N 0.591 120.924 120.300 0.056 0.000 2.598 94 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 94 Y C -0.417 175.525 175.900 0.070 0.000 1.038 94 Y CA -0.989 57.157 58.100 0.077 0.000 1.100 94 Y CB 1.797 40.293 38.460 0.061 0.000 1.281 94 Y HN 0.381 nan 8.280 nan 0.000 0.488 95 R N 0.993 121.657 120.500 0.273 0.000 2.451 95 R HA 0.710 5.050 4.340 0.000 0.000 0.307 95 R C -0.790 175.623 176.300 0.189 0.000 0.965 95 R CA -0.604 55.605 56.100 0.182 0.000 0.865 95 R CB 1.566 31.960 30.300 0.157 0.000 1.174 95 R HN 0.760 nan 8.270 nan 0.000 0.455 96 A N 1.721 124.641 122.820 0.167 0.000 2.366 96 A HA 0.529 4.850 4.320 0.000 0.000 0.249 96 A C -0.322 177.345 177.584 0.139 0.000 1.084 96 A CA 0.013 52.150 52.037 0.166 0.000 0.794 96 A CB 0.650 19.757 19.000 0.178 0.000 1.034 96 A HN 0.591 nan 8.150 nan 0.000 0.491 97 T N 1.208 115.846 114.554 0.140 0.000 3.176 97 T HA 0.521 4.871 4.350 0.000 0.000 0.337 97 T C -0.259 174.521 174.700 0.134 0.000 0.957 97 T CA 0.235 62.411 62.100 0.126 0.000 1.092 97 T CB 0.748 69.693 68.868 0.128 0.000 1.018 97 T HN 1.147 nan 8.240 nan 0.000 0.473 98 A N 2.153 125.045 122.820 0.121 0.000 2.340 98 A HA 0.936 5.256 4.320 0.000 0.000 0.268 98 A C 0.701 178.374 177.584 0.147 0.000 1.100 98 A CA -0.128 51.988 52.037 0.131 0.000 0.803 98 A CB 0.525 19.581 19.000 0.093 0.000 1.043 98 A HN 0.995 nan 8.150 nan 0.000 0.488 99 G N -0.928 107.985 108.800 0.188 0.000 2.687 99 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 99 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 99 G C -1.859 173.239 174.900 0.330 0.000 1.420 99 G CA -0.400 44.837 45.100 0.229 0.000 0.796 99 G HN 0.853 nan 8.290 nan 0.000 0.485 100 F N 1.371 121.394 119.950 0.121 0.000 2.716 100 F HA 0.722 5.249 4.527 0.000 0.000 0.354 100 F C 0.013 175.886 175.800 0.123 0.000 1.168 100 F CA -0.998 57.069 58.000 0.112 0.000 1.045 100 F CB 0.915 39.956 39.000 0.067 0.000 1.311 100 F HN 0.624 nan 8.300 nan 0.000 0.477 101 R N 3.279 123.743 120.500 -0.059 0.000 2.733 101 R HA 0.431 4.771 4.340 0.000 0.000 0.272 101 R C -1.334 174.972 176.300 0.011 0.000 1.029 101 R CA -1.249 54.815 56.100 -0.061 0.000 0.888 101 R CB 1.543 31.886 30.300 0.071 0.000 1.251 101 R HN 0.586 nan 8.270 nan 0.000 0.464 102 N N 0.522 119.227 118.700 0.007 0.000 2.498 102 N HA 0.321 5.062 4.740 0.000 0.000 0.287 102 N C 0.113 175.710 175.510 0.144 0.000 1.097 102 N CA -0.731 52.411 53.050 0.154 0.000 0.973 102 N CB 2.096 40.624 38.487 0.068 0.000 1.153 102 N HN 0.373 nan 8.380 nan 0.000 0.472 103 V N -0.601 119.432 119.914 0.198 0.000 2.904 103 V HA 0.541 4.661 4.120 0.000 0.000 0.305 103 V C -0.099 175.981 176.094 -0.023 0.000 1.067 103 V CA -0.566 61.812 62.300 0.130 0.000 1.044 103 V CB 1.350 33.152 31.823 -0.036 0.000 1.050 103 V HN 0.462 nan 8.190 nan 0.000 0.475 104 V N 4.636 124.518 119.914 -0.054 0.000 2.444 104 V HA 0.698 4.818 4.120 0.000 0.000 0.294 104 V C 0.104 176.148 176.094 -0.084 0.000 1.022 104 V CA 0.239 62.432 62.300 -0.178 0.000 0.850 104 V CB 1.311 32.908 31.823 -0.378 0.000 0.992 104 V HN 1.186 nan 8.190 nan 0.000 0.426 105 V N 2.048 121.910 119.914 -0.088 0.000 3.119 105 V HA 1.087 5.207 4.120 0.000 0.000 0.311 105 V C -0.288 175.805 176.094 -0.003 0.000 1.259 105 V CA -0.928 61.341 62.300 -0.052 0.000 1.067 105 V CB 2.071 33.817 31.823 -0.128 0.000 1.123 105 V HN 1.095 nan 8.190 nan 0.000 0.463 106 A N -0.303 122.537 122.820 0.034 0.000 2.359 106 A HA 0.818 5.138 4.320 0.000 0.000 0.303 106 A C -0.557 177.015 177.584 -0.021 0.000 1.066 106 A CA -0.380 51.691 52.037 0.056 0.000 0.730 106 A CB 1.046 20.147 19.000 0.168 0.000 1.211 106 A HN 1.111 nan 8.150 nan 0.000 0.439 107 c N 0.871 119.445 118.600 -0.044 0.000 2.399 107 c HA 0.804 5.374 4.570 0.000 0.000 0.348 107 c C 0.127 174.188 174.090 -0.048 0.000 1.183 107 c CA -0.421 55.862 56.329 -0.077 0.000 2.023 107 c CB 1.046 43.501 42.510 -0.091 0.000 2.361 107 c HN 0.864 nan 8.230 nan 0.000 0.521 108 E N 1.606 121.772 120.200 -0.058 0.000 2.281 108 E HA 0.212 4.562 4.350 0.000 0.000 0.266 108 E C -0.779 175.785 176.600 -0.060 0.000 0.893 108 E CA -0.295 56.081 56.400 -0.040 0.000 0.798 108 E CB 1.012 30.703 29.700 -0.015 0.000 1.245 108 E HN 0.717 nan 8.360 nan 0.000 0.410 109 N N 2.031 120.698 118.700 -0.055 0.000 2.740 109 N HA -0.216 4.524 4.740 0.000 0.000 0.248 109 N C 0.596 176.049 175.510 -0.095 0.000 1.062 109 N CA 1.385 54.397 53.050 -0.063 0.000 0.704 109 N CB -0.882 37.572 38.487 -0.056 0.000 0.968 109 N HN 1.053 nan 8.380 nan 0.000 0.547 110 G N -1.379 107.363 108.800 -0.095 0.000 2.168 110 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 110 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 110 G C 0.023 174.816 174.900 -0.180 0.000 0.977 110 G CA 0.854 45.884 45.100 -0.116 0.000 0.659 110 G HN 0.445 nan 8.290 nan 0.000 0.533 111 L N 1.306 122.400 121.223 -0.216 0.000 2.346 111 L HA 0.565 4.905 4.340 0.000 0.000 0.274 111 L C -2.038 174.696 176.870 -0.226 0.000 1.007 111 L CA -2.652 51.987 54.840 -0.335 0.000 0.818 111 L CB 2.384 44.142 42.059 -0.501 0.000 1.284 111 L HN -0.136 nan 8.230 nan 0.000 0.424 112 P HA 0.065 nan 4.420 nan 0.000 0.276 112 P C 0.174 177.249 177.300 -0.374 0.000 1.235 112 P CA -0.157 62.642 63.100 -0.502 0.000 0.772 112 P CB 1.741 32.809 31.700 -1.053 0.000 0.871 113 V N -0.231 119.598 119.914 -0.140 0.000 3.539 113 V HA 0.309 4.429 4.120 0.000 0.000 0.262 113 V C 0.485 176.783 176.094 0.340 0.000 1.381 113 V CA 0.465 62.852 62.300 0.145 0.000 1.060 113 V CB -0.889 31.009 31.823 0.126 0.000 0.842 113 V HN 0.595 nan 8.190 nan 0.000 0.445 114 H N -0.037 119.123 119.070 0.149 0.000 2.821 114 H HA 0.770 5.326 4.556 0.000 0.000 0.373 114 H C -1.573 173.876 175.328 0.202 0.000 1.165 114 H CA -1.007 55.173 56.048 0.220 0.000 1.154 114 H CB 2.032 31.867 29.762 0.122 0.000 1.765 114 H HN 0.214 nan 8.280 nan 0.000 0.549 115 L N 4.257 124.983 121.223 -0.827 0.000 2.376 115 L HA 0.235 4.575 4.340 0.000 0.000 0.275 115 L C -0.801 175.593 176.870 -0.792 0.000 0.987 115 L CA -0.832 53.611 54.840 -0.661 0.000 0.828 115 L CB 0.951 42.541 42.059 -0.781 0.000 1.249 115 L HN 0.921 nan 8.230 nan 0.000 0.409 116 H N 3.152 121.990 119.070 -0.386 0.000 3.432 116 H HA -0.003 4.553 4.556 0.000 0.000 0.252 116 H C 0.956 176.280 175.328 -0.007 0.000 1.397 116 H CA 0.355 56.371 56.048 -0.053 0.000 1.549 116 H CB 0.485 30.258 29.762 0.018 0.000 1.699 116 H HN 0.556 nan 8.280 nan 0.000 0.523 117 Q N 2.230 121.973 119.800 -0.095 0.000 2.364 117 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 117 Q C 1.819 177.839 176.000 0.034 0.000 0.970 117 Q CA 1.396 57.196 55.803 -0.005 0.000 0.888 117 Q CB 0.103 28.820 28.738 -0.035 0.000 0.951 117 Q HN 0.687 nan 8.270 nan 0.000 0.469 118 S N -0.748 114.884 115.700 -0.113 0.000 2.446 118 S HA -0.086 4.384 4.470 0.000 0.000 0.225 118 S C 1.859 176.437 174.600 -0.036 0.000 1.016 118 S CA 0.492 58.645 58.200 -0.078 0.000 0.943 118 S CB -0.764 62.348 63.200 -0.147 0.000 0.786 118 S HN 0.596 nan 8.310 nan 0.000 0.508 119 I N -1.675 118.867 120.570 -0.048 0.000 2.423 119 I HA 0.020 4.190 4.170 0.000 0.000 0.254 119 I C 1.328 177.266 176.117 -0.299 0.000 1.151 119 I CA 1.320 62.526 61.300 -0.156 0.000 1.421 119 I CB -0.626 37.232 38.000 -0.237 0.000 1.079 119 I HN 0.112 nan 8.210 nan 0.000 0.431 120 F N 1.934 121.881 119.950 -0.005 0.000 2.769 120 F HA 0.293 4.820 4.527 0.000 0.000 0.304 120 F C 1.537 177.341 175.800 0.007 0.000 1.158 120 F CA -0.027 57.970 58.000 -0.004 0.000 1.398 120 F CB -0.410 38.574 39.000 -0.027 0.000 1.094 120 F HN -0.058 nan 8.300 nan 0.000 0.553 121 R N -0.279 120.279 120.500 0.097 0.000 2.531 121 R HA 0.532 4.873 4.340 0.000 0.000 0.260 121 R C -0.030 176.304 176.300 0.056 0.000 1.144 121 R CA -0.828 55.317 56.100 0.074 0.000 1.171 121 R CB 0.515 30.840 30.300 0.041 0.000 1.199 121 R HN -0.194 nan 8.270 nan 0.000 0.594 122 R N 1.226 121.755 120.500 0.050 0.000 2.651 122 R HA 0.274 4.614 4.340 0.000 0.000 0.282 122 R C -2.096 174.222 176.300 0.029 0.000 1.565 122 R CA -1.337 54.788 56.100 0.042 0.000 1.661 122 R CB -0.173 30.158 30.300 0.051 0.000 1.189 122 R HN 0.539 nan 8.270 nan 0.000 0.621 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.109 63.100 0.015 0.000 0.800 123 P CB 0.000 31.707 31.700 0.012 0.000 0.726