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 2wq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLLSASIVSA PVVTSETYVD IPGLYLDVAK AGIRDGKLQV ILNVPTPYAT DATA SEQUENCE GNNFPGIYFA IATNQGVVAD GCFTYSSKVP ESTGRXPFTL VATIDVGSGV DATA SEQUENCE TFVKGQWKSV RGSAXHIDSY ASLSAIWGTA A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.359 177.300 0.099 0.000 1.155 1 P CA 0.000 63.128 63.100 0.046 0.000 0.800 1 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 2 L N 0.722 121.982 121.223 0.062 0.000 2.334 2 L HA 0.666 5.001 4.340 -0.008 0.000 0.273 2 L C -0.654 176.242 176.870 0.042 0.000 1.013 2 L CA -1.034 53.842 54.840 0.060 0.000 0.816 2 L CB 1.554 43.641 42.059 0.047 0.000 1.278 2 L HN 0.258 nan 8.230 nan 0.000 0.431 3 L N 1.852 123.100 121.223 0.042 0.000 2.388 3 L HA 0.702 5.037 4.340 -0.008 0.000 0.264 3 L C -0.353 176.536 176.870 0.031 0.000 0.998 3 L CA -0.120 54.739 54.840 0.031 0.000 0.817 3 L CB 2.241 44.316 42.059 0.026 0.000 1.338 3 L HN 0.701 nan 8.230 nan 0.000 0.414 4 S N 0.781 116.498 115.700 0.029 0.000 2.537 4 S HA 0.980 5.445 4.470 -0.008 0.000 0.271 4 S C -1.339 173.277 174.600 0.026 0.000 1.148 4 S CA -0.417 57.801 58.200 0.030 0.000 0.868 4 S CB 1.943 65.169 63.200 0.044 0.000 1.115 4 S HN 1.009 nan 8.310 nan 0.000 0.461 5 A N 1.455 124.282 122.820 0.011 0.000 2.422 5 A HA 0.946 5.262 4.320 -0.008 0.000 0.302 5 A C -0.280 177.274 177.584 -0.049 0.000 1.041 5 A CA -0.389 51.648 52.037 0.000 0.000 0.708 5 A CB 1.571 20.579 19.000 0.014 0.000 1.257 5 A HN 2.063 nan 8.150 nan 0.000 0.414 6 S N 1.140 116.799 115.700 -0.067 0.000 2.595 6 S HA 0.880 5.345 4.470 -0.008 0.000 0.281 6 S C -0.462 174.049 174.600 -0.148 0.000 1.117 6 S CA -0.448 57.637 58.200 -0.191 0.000 0.873 6 S CB 1.301 64.381 63.200 -0.200 0.000 1.108 6 S HN 1.685 nan 8.310 nan 0.000 0.477 7 I N -1.195 119.241 120.570 -0.222 0.000 3.042 7 I HA 0.749 4.914 4.170 -0.008 0.000 0.310 7 I C 0.147 176.208 176.117 -0.094 0.000 1.117 7 I CA -1.404 59.827 61.300 -0.115 0.000 1.003 7 I CB 2.230 40.169 38.000 -0.102 0.000 1.228 7 I HN 0.606 nan 8.210 nan 0.000 0.443 8 V N -0.312 119.601 119.914 -0.002 0.000 3.477 8 V HA 0.452 4.568 4.120 -0.008 0.000 0.297 8 V C 0.312 176.445 176.094 0.065 0.000 1.433 8 V CA 0.685 63.019 62.300 0.056 0.000 1.052 8 V CB -0.897 30.982 31.823 0.094 0.000 0.895 8 V HN 1.019 nan 8.190 nan 0.000 0.438 9 S N -0.899 114.827 115.700 0.043 0.000 2.595 9 S HA 0.880 5.345 4.470 -0.008 0.000 0.270 9 S C -0.825 173.803 174.600 0.046 0.000 1.145 9 S CA -0.101 58.140 58.200 0.070 0.000 0.825 9 S CB 1.373 64.623 63.200 0.083 0.000 1.107 9 S HN 1.735 nan 8.310 nan 0.000 0.461 10 A N 0.807 123.677 122.820 0.083 0.000 2.498 10 A HA 0.945 5.261 4.320 -0.008 0.000 0.298 10 A C -3.213 174.449 177.584 0.130 0.000 1.075 10 A CA -1.805 50.282 52.037 0.085 0.000 0.714 10 A CB 0.512 19.545 19.000 0.056 0.000 1.299 10 A HN 0.640 nan 8.150 nan 0.000 0.407 11 P HA 0.250 nan 4.420 nan 0.000 0.265 11 P C -0.456 176.891 177.300 0.078 0.000 1.193 11 P CA -0.083 63.066 63.100 0.081 0.000 0.765 11 P CB 0.499 32.236 31.700 0.063 0.000 0.823 12 V N 4.545 124.434 119.914 -0.042 0.000 2.479 12 V HA 0.216 4.332 4.120 -0.008 0.000 0.281 12 V C 0.708 176.677 176.094 -0.209 0.000 1.031 12 V CA 0.301 62.456 62.300 -0.240 0.000 1.038 12 V CB 0.323 31.924 31.823 -0.370 0.000 0.981 12 V HN 0.429 nan 8.190 nan 0.000 0.478 13 V N 2.038 121.773 119.914 -0.297 0.000 3.114 13 V HA 0.931 5.046 4.120 -0.008 0.000 0.308 13 V C -0.301 175.583 176.094 -0.351 0.000 1.168 13 V CA -0.562 61.590 62.300 -0.247 0.000 1.015 13 V CB 2.274 34.011 31.823 -0.142 0.000 1.050 13 V HN 0.813 nan 8.190 nan 0.000 0.433 14 T N -0.746 113.659 114.554 -0.249 0.000 2.885 14 T HA 0.839 5.185 4.350 -0.008 0.000 0.285 14 T C -0.278 174.300 174.700 -0.204 0.000 1.019 14 T CA -0.369 61.583 62.100 -0.247 0.000 1.010 14 T CB 1.525 70.292 68.868 -0.169 0.000 1.022 14 T HN 1.691 nan 8.240 nan 0.000 0.466 15 S N 0.478 116.050 115.700 -0.214 0.000 2.570 15 S HA 0.239 4.704 4.470 -0.008 0.000 0.286 15 S C 0.547 175.044 174.600 -0.172 0.000 1.143 15 S CA -0.536 57.569 58.200 -0.159 0.000 0.921 15 S CB 1.442 64.564 63.200 -0.130 0.000 1.108 15 S HN 0.933 nan 8.310 nan 0.000 0.456 16 E N 2.552 122.669 120.200 -0.138 0.000 2.358 16 E HA 0.012 4.358 4.350 -0.008 0.000 0.195 16 E C 0.590 177.071 176.600 -0.198 0.000 1.010 16 E CA 0.728 57.038 56.400 -0.150 0.000 0.856 16 E CB -0.200 29.436 29.700 -0.107 0.000 0.795 16 E HN 0.653 nan 8.360 nan 0.000 0.504 17 T N -2.151 112.301 114.554 -0.170 0.000 2.932 17 T HA 0.453 4.798 4.350 -0.008 0.000 0.289 17 T C -0.295 174.319 174.700 -0.142 0.000 1.039 17 T CA -0.873 61.125 62.100 -0.170 0.000 1.024 17 T CB 0.713 69.544 68.868 -0.062 0.000 1.090 17 T HN 0.025 nan 8.240 nan 0.000 0.496 18 Y N 1.065 121.352 120.300 -0.021 0.000 2.620 18 Y HA 0.378 4.923 4.550 -0.008 0.000 0.330 18 Y C 0.908 176.848 175.900 0.067 0.000 1.186 18 Y CA -0.165 57.955 58.100 0.034 0.000 1.467 18 Y CB 0.413 38.898 38.460 0.041 0.000 1.262 18 Y HN 0.633 nan 8.280 nan 0.000 0.550 19 V N 0.201 120.302 119.914 0.312 0.000 2.769 19 V HA 0.464 4.580 4.120 -0.008 0.000 0.312 19 V C -0.606 175.652 176.094 0.273 0.000 1.061 19 V CA -1.430 61.017 62.300 0.245 0.000 0.931 19 V CB 1.891 33.827 31.823 0.190 0.000 1.010 19 V HN 0.501 nan 8.190 nan 0.000 0.433 20 D N 2.530 123.023 120.400 0.154 0.000 2.455 20 D HA 0.305 4.940 4.640 -0.008 0.000 0.241 20 D C 0.103 176.411 176.300 0.014 0.000 1.138 20 D CA 0.548 54.594 54.000 0.076 0.000 0.877 20 D CB 0.939 41.757 40.800 0.029 0.000 1.187 20 D HN 0.598 nan 8.370 nan 0.000 0.451 21 I N 4.317 124.796 120.570 -0.151 0.000 2.308 21 I HA 0.123 4.288 4.170 -0.008 0.000 0.293 21 I C -1.985 174.038 176.117 -0.155 0.000 1.078 21 I CA -1.798 59.299 61.300 -0.339 0.000 1.292 21 I CB 0.512 38.139 38.000 -0.622 0.000 1.423 21 I HN 0.002 nan 8.210 nan 0.000 0.493 22 P HA 0.073 nan 4.420 nan 0.000 0.265 22 P C 0.929 178.188 177.300 -0.067 0.000 1.193 22 P CA 0.529 63.592 63.100 -0.062 0.000 0.765 22 P CB 0.763 32.442 31.700 -0.034 0.000 0.823 23 G N 2.386 111.157 108.800 -0.049 0.000 2.241 23 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.244 23 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.244 23 G C 0.044 174.939 174.900 -0.009 0.000 0.998 23 G CA -0.300 44.781 45.100 -0.031 0.000 0.621 23 G HN 0.497 nan 8.290 nan 0.000 0.519 24 L N 0.716 121.930 121.223 -0.015 0.000 2.449 24 L HA 0.617 4.952 4.340 -0.008 0.000 0.255 24 L C -0.285 176.640 176.870 0.092 0.000 1.167 24 L CA -0.749 54.089 54.840 -0.003 0.000 1.090 24 L CB 0.178 42.196 42.059 -0.068 0.000 1.385 24 L HN 0.289 nan 8.230 nan 0.000 0.411 25 Y N 2.229 122.507 120.300 -0.036 0.000 2.401 25 Y HA 0.560 5.105 4.550 -0.008 0.000 0.330 25 Y C -1.432 174.477 175.900 0.013 0.000 1.071 25 Y CA -0.778 57.314 58.100 -0.013 0.000 1.049 25 Y CB 1.483 39.905 38.460 -0.063 0.000 1.239 25 Y HN 0.161 nan 8.280 nan 0.000 0.437 26 L N 5.696 126.761 121.223 -0.263 0.000 2.333 26 L HA 0.377 4.713 4.340 -0.008 0.000 0.280 26 L C -0.931 175.792 176.870 -0.245 0.000 1.004 26 L CA -0.878 53.876 54.840 -0.142 0.000 0.820 26 L CB 1.648 43.663 42.059 -0.073 0.000 1.247 26 L HN 0.597 nan 8.230 nan 0.000 0.416 27 D N 2.634 123.011 120.400 -0.039 0.000 2.441 27 D HA 0.148 4.784 4.640 -0.008 0.000 0.221 27 D C 0.771 177.083 176.300 0.019 0.000 1.156 27 D CA -0.152 53.871 54.000 0.038 0.000 0.896 27 D CB 1.628 42.528 40.800 0.166 0.000 1.028 27 D HN 0.220 nan 8.370 nan 0.000 0.509 28 V N 3.892 123.806 119.914 -0.001 0.000 2.379 28 V HA -0.178 3.937 4.120 -0.008 0.000 0.245 28 V C 2.492 178.584 176.094 -0.004 0.000 1.044 28 V CA 1.850 64.146 62.300 -0.007 0.000 1.036 28 V CB -0.590 31.221 31.823 -0.019 0.000 0.664 28 V HN 0.629 nan 8.190 nan 0.000 0.453 29 A N 0.018 122.849 122.820 0.018 0.000 1.933 29 A HA -0.277 4.039 4.320 -0.008 0.000 0.218 29 A C 2.333 179.921 177.584 0.008 0.000 1.175 29 A CA 2.218 54.264 52.037 0.014 0.000 0.628 29 A CB -0.500 18.523 19.000 0.040 0.000 0.814 29 A HN 0.529 nan 8.150 nan 0.000 0.444 30 K N -0.259 120.157 120.400 0.026 0.000 2.211 30 K HA 0.009 4.324 4.320 -0.008 0.000 0.203 30 K C 1.688 178.285 176.600 -0.006 0.000 1.050 30 K CA 1.013 57.312 56.287 0.019 0.000 0.945 30 K CB -0.253 32.272 32.500 0.042 0.000 0.732 30 K HN 0.367 nan 8.250 nan 0.000 0.451 31 A N 0.292 123.101 122.820 -0.017 0.000 2.235 31 A HA 0.177 4.492 4.320 -0.008 0.000 0.208 31 A C 1.249 178.781 177.584 -0.087 0.000 1.172 31 A CA 0.751 52.760 52.037 -0.046 0.000 0.786 31 A CB -0.495 18.479 19.000 -0.044 0.000 0.804 31 A HN 0.537 nan 8.150 nan 0.000 0.479 32 G N -0.862 107.892 108.800 -0.077 0.000 2.143 32 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.248 32 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.248 32 G C 0.029 174.835 174.900 -0.156 0.000 0.991 32 G CA 0.372 45.410 45.100 -0.104 0.000 0.689 32 G HN 0.516 nan 8.290 nan 0.000 0.522 33 I N 0.482 120.966 120.570 -0.144 0.000 2.312 33 I HA 0.364 4.529 4.170 -0.008 0.000 0.290 33 I C 1.298 177.382 176.117 -0.056 0.000 1.008 33 I CA -0.754 60.443 61.300 -0.172 0.000 1.226 33 I CB 1.335 39.247 38.000 -0.146 0.000 1.371 33 I HN -0.002 nan 8.210 nan 0.000 0.468 34 R N 2.120 122.601 120.500 -0.031 0.000 2.531 34 R HA 0.225 4.561 4.340 -0.008 0.000 0.316 34 R C -0.582 175.750 176.300 0.054 0.000 0.955 34 R CA -0.223 55.883 56.100 0.009 0.000 1.120 34 R CB -0.459 29.837 30.300 -0.007 0.000 1.361 34 R HN 0.923 nan 8.270 nan 0.000 0.534 35 D N -2.827 117.648 120.400 0.125 0.000 2.946 35 D HA 0.582 5.218 4.640 -0.008 0.000 0.337 35 D C 0.674 177.191 176.300 0.362 0.000 1.332 35 D CA -0.047 54.054 54.000 0.170 0.000 0.935 35 D CB -0.060 40.812 40.800 0.120 0.000 1.440 35 D HN 0.224 nan 8.370 nan 0.000 0.540 36 G N -0.357 108.588 108.800 0.242 0.000 2.598 36 G HA2 -0.066 3.890 3.960 -0.008 0.000 0.244 36 G HA3 -0.066 3.890 3.960 -0.008 0.000 0.244 36 G C -0.962 173.912 174.900 -0.043 0.000 1.302 36 G CA 0.065 45.221 45.100 0.094 0.000 0.903 36 G HN 0.698 nan 8.290 nan 0.000 0.575 37 K N -0.809 119.397 120.400 -0.323 0.000 2.328 37 K HA 0.757 5.073 4.320 -0.008 0.000 0.246 37 K C -0.661 175.805 176.600 -0.223 0.000 0.955 37 K CA -0.746 55.400 56.287 -0.234 0.000 0.817 37 K CB 2.205 34.553 32.500 -0.253 0.000 1.208 37 K HN 0.410 nan 8.250 nan 0.000 0.432 38 L N 2.156 123.333 121.223 -0.076 0.000 2.406 38 L HA 0.293 4.628 4.340 -0.008 0.000 0.272 38 L C -0.595 176.254 176.870 -0.035 0.000 0.980 38 L CA -0.678 54.154 54.840 -0.013 0.000 0.831 38 L CB 2.137 44.225 42.059 0.049 0.000 1.253 38 L HN 0.578 nan 8.230 nan 0.000 0.406 39 Q N 3.338 123.117 119.800 -0.035 0.000 2.314 39 Q HA 0.387 4.722 4.340 -0.008 0.000 0.257 39 Q C -1.424 174.568 176.000 -0.012 0.000 0.975 39 Q CA -0.416 55.369 55.803 -0.031 0.000 0.933 39 Q CB 1.336 30.053 28.738 -0.036 0.000 1.195 39 Q HN 0.433 nan 8.270 nan 0.000 0.426 40 V N 6.564 126.470 119.914 -0.014 0.000 2.435 40 V HA 0.466 4.582 4.120 -0.008 0.000 0.290 40 V C -0.106 175.982 176.094 -0.011 0.000 1.030 40 V CA -0.589 61.706 62.300 -0.009 0.000 0.881 40 V CB 1.572 33.388 31.823 -0.011 0.000 0.983 40 V HN 0.707 nan 8.190 nan 0.000 0.445 41 I N 5.648 126.213 120.570 -0.008 0.000 2.410 41 I HA 0.371 4.536 4.170 -0.008 0.000 0.286 41 I C -0.916 175.195 176.117 -0.011 0.000 1.009 41 I CA -0.688 60.602 61.300 -0.016 0.000 1.111 41 I CB 1.889 39.879 38.000 -0.016 0.000 1.262 41 I HN 0.402 nan 8.210 nan 0.000 0.443 42 L N 7.800 129.018 121.223 -0.008 0.000 2.255 42 L HA 0.418 4.753 4.340 -0.008 0.000 0.289 42 L C -0.357 176.499 176.870 -0.023 0.000 1.046 42 L CA 0.239 55.080 54.840 0.003 0.000 0.816 42 L CB 0.612 42.708 42.059 0.063 0.000 1.197 42 L HN 0.589 nan 8.230 nan 0.000 0.427 43 N N 4.783 123.463 118.700 -0.032 0.000 2.483 43 N HA 0.361 5.097 4.740 -0.008 0.000 0.267 43 N C -1.706 173.788 175.510 -0.027 0.000 0.998 43 N CA -0.416 52.619 53.050 -0.025 0.000 0.918 43 N CB 1.493 39.992 38.487 0.019 0.000 1.215 43 N HN 0.436 nan 8.380 nan 0.000 0.500 44 V N 6.459 126.361 119.914 -0.021 0.000 2.276 44 V HA 0.313 4.428 4.120 -0.008 0.000 0.268 44 V C -1.541 174.592 176.094 0.065 0.000 1.032 44 V CA -1.152 61.143 62.300 -0.008 0.000 0.810 44 V CB 1.158 32.904 31.823 -0.128 0.000 1.060 44 V HN 0.643 nan 8.190 nan 0.000 0.446 45 P HA 0.040 nan 4.420 nan 0.000 0.231 45 P C 0.628 177.979 177.300 0.086 0.000 1.168 45 P CA 0.747 63.897 63.100 0.084 0.000 0.779 45 P CB 0.416 32.181 31.700 0.110 0.000 0.844 46 T N 0.302 114.931 114.554 0.125 0.000 3.697 46 T HA 0.252 4.598 4.350 -0.008 0.000 0.260 46 T C -2.621 172.211 174.700 0.220 0.000 0.998 46 T CA -1.075 61.109 62.100 0.140 0.000 1.128 46 T CB 0.665 69.620 68.868 0.145 0.000 1.082 46 T HN 0.172 nan 8.240 nan 0.000 0.541 47 P HA 0.480 nan 4.420 nan 0.000 0.278 47 P C -1.125 176.416 177.300 0.402 0.000 1.258 47 P CA -0.496 62.832 63.100 0.381 0.000 0.811 47 P CB 0.990 33.025 31.700 0.558 0.000 1.063 48 Y N -2.056 118.456 120.300 0.354 0.000 2.615 48 Y HA 0.831 5.376 4.550 -0.008 0.000 0.341 48 Y C -1.650 174.550 175.900 0.501 0.000 1.089 48 Y CA -1.613 56.722 58.100 0.393 0.000 1.049 48 Y CB 0.880 39.474 38.460 0.224 0.000 1.296 48 Y HN 0.579 nan 8.280 nan 0.000 0.470 49 A N 1.257 124.475 122.820 0.664 0.000 2.386 49 A HA 0.785 5.101 4.320 -0.008 0.000 0.311 49 A C -0.679 177.153 177.584 0.413 0.000 1.068 49 A CA -0.363 51.910 52.037 0.394 0.000 0.743 49 A CB 1.214 20.358 19.000 0.241 0.000 1.258 49 A HN 1.125 nan 8.150 nan 0.000 0.429 50 T N -0.838 113.864 114.554 0.246 0.000 2.885 50 T HA 0.894 5.239 4.350 -0.008 0.000 0.285 50 T C 0.089 174.844 174.700 0.092 0.000 1.019 50 T CA -0.047 62.158 62.100 0.175 0.000 1.010 50 T CB 1.712 70.688 68.868 0.179 0.000 1.022 50 T HN 2.246 nan 8.240 nan 0.000 0.466 51 G N 0.961 109.794 108.800 0.054 0.000 2.320 51 G HA2 0.343 4.298 3.960 -0.008 0.000 0.296 51 G HA3 0.343 4.298 3.960 -0.008 0.000 0.296 51 G C -0.813 174.080 174.900 -0.012 0.000 1.306 51 G CA -0.809 44.301 45.100 0.018 0.000 0.836 51 G HN 0.571 nan 8.290 nan 0.000 0.517 52 N N -0.033 118.652 118.700 -0.025 0.000 2.159 52 N HA 0.130 4.866 4.740 -0.008 0.000 0.217 52 N C -0.145 175.315 175.510 -0.084 0.000 1.223 52 N CA 0.010 53.027 53.050 -0.055 0.000 0.896 52 N CB 1.175 39.638 38.487 -0.039 0.000 1.064 52 N HN 0.388 nan 8.380 nan 0.000 0.518 53 N N 0.389 119.055 118.700 -0.056 0.000 2.751 53 N HA 0.154 4.890 4.740 -0.008 0.000 0.234 53 N C -1.367 174.211 175.510 0.113 0.000 1.403 53 N CA -0.394 52.639 53.050 -0.029 0.000 0.747 53 N CB -0.452 38.074 38.487 0.064 0.000 1.326 53 N HN -0.042 nan 8.380 nan 0.000 0.532 54 F N -0.900 119.080 119.950 0.050 0.000 2.572 54 F HA -0.196 4.325 4.527 -0.009 0.000 0.282 54 F C -1.967 173.889 175.800 0.093 0.000 1.047 54 F CA -0.228 57.824 58.000 0.086 0.000 1.022 54 F CB -1.446 37.585 39.000 0.053 0.000 1.226 54 F HN 0.286 nan 8.300 nan 0.000 0.827 55 P HA 0.541 nan 4.420 nan 0.000 0.272 55 P C 0.649 178.007 177.300 0.096 0.000 1.240 55 P CA 0.308 63.531 63.100 0.206 0.000 0.791 55 P CB 1.263 33.133 31.700 0.283 0.000 0.978 56 G N -0.420 108.272 108.800 -0.181 0.000 2.342 56 G HA2 0.568 4.523 3.960 -0.008 0.000 0.297 56 G HA3 0.568 4.523 3.960 -0.008 0.000 0.297 56 G C -2.083 172.356 174.900 -0.768 0.000 1.313 56 G CA -0.583 44.126 45.100 -0.652 0.000 0.830 56 G HN 0.395 nan 8.290 nan 0.000 0.506 57 I N 0.059 119.924 120.570 -1.175 0.000 2.569 57 I HA 0.349 4.514 4.170 -0.008 0.000 0.290 57 I C -1.187 174.431 176.117 -0.831 0.000 1.088 57 I CA -0.794 59.958 61.300 -0.914 0.000 1.047 57 I CB 2.334 39.788 38.000 -0.910 0.000 1.237 57 I HN 0.438 nan 8.210 nan 0.000 0.421 58 Y N 4.949 124.940 120.300 -0.515 0.000 2.304 58 Y HA 0.475 5.022 4.550 -0.007 0.000 0.328 58 Y C -0.378 175.354 175.900 -0.279 0.000 1.123 58 Y CA 0.059 58.004 58.100 -0.258 0.000 1.218 58 Y CB 0.816 39.198 38.460 -0.129 0.000 1.207 58 Y HN 0.269 nan 8.280 nan 0.000 0.495 59 F N 1.200 121.251 119.950 0.169 0.000 2.546 59 F HA 0.803 5.327 4.527 -0.005 0.000 0.320 59 F C -0.100 175.821 175.800 0.202 0.000 1.076 59 F CA -0.971 57.121 58.000 0.153 0.000 0.928 59 F CB 1.863 40.732 39.000 -0.220 0.000 1.189 59 F HN 0.480 nan 8.300 nan 0.000 0.465 60 A N 2.492 125.452 122.820 0.234 0.000 2.475 60 A HA 0.843 5.159 4.320 -0.008 0.000 0.301 60 A C -1.297 176.294 177.584 0.011 0.000 1.059 60 A CA -0.652 51.355 52.037 -0.051 0.000 0.710 60 A CB 1.175 19.777 19.000 -0.664 0.000 1.288 60 A HN 0.704 nan 8.150 nan 0.000 0.408 61 I N 1.572 122.147 120.570 0.009 0.000 2.336 61 I HA 0.556 4.721 4.170 -0.008 0.000 0.292 61 I C 0.510 176.605 176.117 -0.037 0.000 0.991 61 I CA -0.034 61.269 61.300 0.005 0.000 1.227 61 I CB 1.688 39.698 38.000 0.018 0.000 1.366 61 I HN 0.744 nan 8.210 nan 0.000 0.466 62 A N 4.614 127.428 122.820 -0.010 0.000 2.374 62 A HA 0.875 5.191 4.320 -0.008 0.000 0.317 62 A C -0.118 177.464 177.584 -0.005 0.000 1.094 62 A CA -0.439 51.598 52.037 0.000 0.000 0.765 62 A CB 1.571 20.601 19.000 0.051 0.000 1.268 62 A HN 0.696 nan 8.150 nan 0.000 0.438 63 T N -1.358 113.110 114.554 -0.143 0.000 2.718 63 T HA 0.350 4.695 4.350 -0.008 0.000 0.267 63 T C 0.717 175.069 174.700 -0.580 0.000 0.957 63 T CA -0.212 61.575 62.100 -0.521 0.000 1.025 63 T CB 0.319 68.954 68.868 -0.389 0.000 1.355 63 T HN 0.379 nan 8.240 nan 0.000 0.572 64 N N 0.661 118.853 118.700 -0.847 0.000 2.205 64 N HA -0.099 4.636 4.740 -0.008 0.000 0.186 64 N C 1.722 177.177 175.510 -0.091 0.000 1.015 64 N CA 1.018 53.874 53.050 -0.324 0.000 0.862 64 N CB -0.329 38.021 38.487 -0.228 0.000 0.986 64 N HN 0.445 nan 8.380 nan 0.000 0.429 65 Q N -0.225 119.502 119.800 -0.123 0.000 2.435 65 Q HA 0.233 4.568 4.340 -0.008 0.000 0.207 65 Q C 1.194 177.181 176.000 -0.022 0.000 0.956 65 Q CA 0.695 56.466 55.803 -0.054 0.000 0.917 65 Q CB 0.003 28.704 28.738 -0.062 0.000 0.997 65 Q HN 0.380 nan 8.270 nan 0.000 0.497 66 G N -0.505 108.285 108.800 -0.016 0.000 2.378 66 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.198 66 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.198 66 G C -1.001 173.883 174.900 -0.027 0.000 1.223 66 G CA -0.494 44.611 45.100 0.009 0.000 1.088 66 G HN -0.019 nan 8.290 nan 0.000 0.530 67 V N 1.593 121.482 119.914 -0.042 0.000 2.521 67 V HA 0.341 4.456 4.120 -0.008 0.000 0.286 67 V C 1.917 177.980 176.094 -0.052 0.000 1.034 67 V CA 0.724 62.970 62.300 -0.090 0.000 1.045 67 V CB 1.002 32.744 31.823 -0.136 0.000 0.974 67 V HN 1.707 nan 8.190 nan 0.000 0.480 68 V N 2.265 122.149 119.914 -0.050 0.000 3.431 68 V HA 0.740 4.856 4.120 -0.008 0.000 0.253 68 V C 0.599 176.686 176.094 -0.011 0.000 1.184 68 V CA 0.803 63.083 62.300 -0.032 0.000 1.104 68 V CB 0.169 31.966 31.823 -0.043 0.000 0.799 68 V HN 0.994 nan 8.190 nan 0.000 0.462 69 A N 1.081 123.899 122.820 -0.003 0.000 2.594 69 A HA 0.716 5.032 4.320 -0.008 0.000 0.296 69 A C -1.761 175.864 177.584 0.068 0.000 1.061 69 A CA 0.072 52.130 52.037 0.036 0.000 0.689 69 A CB 1.563 20.586 19.000 0.039 0.000 1.280 69 A HN 0.659 nan 8.150 nan 0.000 0.406 70 D N -0.248 120.233 120.400 0.135 0.000 2.610 70 D HA 0.835 5.471 4.640 -0.008 0.000 0.271 70 D C -0.044 176.454 176.300 0.331 0.000 1.174 70 D CA 0.046 54.186 54.000 0.233 0.000 0.949 70 D CB 1.296 42.240 40.800 0.241 0.000 1.430 70 D HN 1.532 nan 8.370 nan 0.000 0.467 71 G N -1.903 107.182 108.800 0.475 0.000 2.495 71 G HA2 0.612 4.567 3.960 -0.008 0.000 0.294 71 G HA3 0.612 4.567 3.960 -0.008 0.000 0.294 71 G C -1.285 173.918 174.900 0.506 0.000 1.397 71 G CA -0.270 45.140 45.100 0.516 0.000 0.790 71 G HN 1.505 nan 8.290 nan 0.000 0.486 72 C N -1.184 118.384 119.300 0.447 0.000 3.285 72 C HA 0.914 5.369 4.460 -0.008 0.000 0.325 72 C C -1.161 173.998 174.990 0.281 0.000 1.304 72 C CA -1.315 57.782 59.018 0.131 0.000 1.319 72 C CB 0.594 28.142 27.740 -0.319 0.000 1.640 72 C HN 1.648 nan 8.230 nan 0.000 0.477 73 F N 1.462 121.477 119.950 0.108 0.000 2.507 73 F HA 0.914 5.441 4.527 -0.000 0.000 0.327 73 F C -0.067 175.657 175.800 -0.127 0.000 1.068 73 F CA -0.401 57.629 58.000 0.050 0.000 0.965 73 F CB 1.670 40.729 39.000 0.098 0.000 1.192 73 F HN 1.015 nan 8.300 nan 0.000 0.476 74 T N -0.534 114.023 114.554 0.006 0.000 2.916 74 T HA 0.517 4.863 4.350 -0.008 0.000 0.305 74 T C -1.243 173.486 174.700 0.049 0.000 1.119 74 T CA -0.761 61.282 62.100 -0.094 0.000 1.008 74 T CB 0.988 69.810 68.868 -0.076 0.000 1.129 74 T HN 0.588 nan 8.240 nan 0.000 0.480 75 Y N 0.737 121.194 120.300 0.262 0.000 2.314 75 Y HA 0.412 4.956 4.550 -0.010 0.000 0.334 75 Y C 1.864 177.925 175.900 0.268 0.000 1.266 75 Y CA -0.419 57.828 58.100 0.244 0.000 1.391 75 Y CB 0.827 39.407 38.460 0.201 0.000 1.306 75 Y HN 0.762 nan 8.280 nan 0.000 0.558 76 S N -0.300 115.644 115.700 0.407 0.000 2.556 76 S HA 0.156 4.621 4.470 -0.008 0.000 0.216 76 S C -0.069 174.780 174.600 0.415 0.000 0.970 76 S CA -0.139 58.265 58.200 0.340 0.000 0.912 76 S CB 0.020 63.344 63.200 0.207 0.000 0.790 76 S HN 0.482 nan 8.310 nan 0.000 0.504 77 S N 0.723 116.625 115.700 0.337 0.000 2.566 77 S HA 0.378 4.844 4.470 -0.008 0.000 0.298 77 S C 0.773 175.146 174.600 -0.379 0.000 1.083 77 S CA -0.866 57.396 58.200 0.103 0.000 0.978 77 S CB 2.289 65.495 63.200 0.010 0.000 1.073 77 S HN 0.222 nan 8.310 nan 0.000 0.491 78 K N 1.034 120.924 120.400 -0.850 0.000 2.025 78 K HA 0.034 4.350 4.320 -0.008 0.000 0.207 78 K C -0.158 176.075 176.600 -0.611 0.000 1.049 78 K CA 1.236 56.660 56.287 -1.438 0.000 0.933 78 K CB 0.061 32.020 32.500 -0.902 0.000 0.714 78 K HN 0.437 nan 8.250 nan 0.000 0.438 79 V N 3.562 123.266 119.914 -0.349 0.000 2.327 79 V HA 0.254 4.369 4.120 -0.008 0.000 0.272 79 V C -2.475 173.508 176.094 -0.185 0.000 1.019 79 V CA -1.739 60.430 62.300 -0.217 0.000 0.814 79 V CB 0.858 32.587 31.823 -0.157 0.000 1.040 79 V HN 0.221 nan 8.190 nan 0.000 0.440 80 P HA 0.040 nan 4.420 nan 0.000 0.265 80 P C 1.071 178.266 177.300 -0.175 0.000 1.187 80 P CA 0.239 63.205 63.100 -0.224 0.000 0.766 80 P CB 0.969 32.402 31.700 -0.446 0.000 0.820 81 E N 1.481 121.603 120.200 -0.130 0.000 2.070 81 E HA -0.158 4.187 4.350 -0.008 0.000 0.197 81 E C 0.158 176.689 176.600 -0.116 0.000 1.004 81 E CA 1.065 57.404 56.400 -0.102 0.000 0.805 81 E CB 0.135 29.792 29.700 -0.073 0.000 0.744 81 E HN 0.384 nan 8.360 nan 0.000 0.451 82 S N -0.624 114.990 115.700 -0.144 0.000 2.541 82 S HA 0.209 4.674 4.470 -0.008 0.000 0.280 82 S C -0.763 173.690 174.600 -0.244 0.000 1.112 82 S CA -0.565 57.535 58.200 -0.166 0.000 0.925 82 S CB 1.712 64.832 63.200 -0.134 0.000 1.067 82 S HN 0.212 nan 8.310 nan 0.000 0.479 83 T N 2.511 116.904 114.554 -0.268 0.000 2.855 83 T HA 0.530 4.876 4.350 -0.008 0.000 0.290 83 T C 0.804 175.425 174.700 -0.132 0.000 0.941 83 T CA -0.322 61.577 62.100 -0.336 0.000 1.030 83 T CB -0.132 68.685 68.868 -0.085 0.000 0.935 83 T HN 0.741 nan 8.240 nan 0.000 0.564 84 G N 3.464 112.247 108.800 -0.028 0.000 2.606 84 G HA2 0.445 4.400 3.960 -0.008 0.000 0.252 84 G HA3 0.445 4.400 3.960 -0.008 0.000 0.252 84 G C 0.340 175.347 174.900 0.178 0.000 1.206 84 G CA -0.964 44.178 45.100 0.069 0.000 0.861 84 G HN 0.621 nan 8.290 nan 0.000 0.561 88 F N 0.996 120.888 119.950 -0.096 0.000 2.557 88 F HA 0.704 5.227 4.527 -0.008 0.000 0.316 88 F C -1.168 174.541 175.800 -0.151 0.000 1.141 88 F CA 0.127 58.066 58.000 -0.101 0.000 0.922 88 F CB 2.233 41.144 39.000 -0.147 0.000 1.194 88 F HN 0.230 nan 8.300 nan 0.000 0.443 89 T N 6.950 121.005 114.554 -0.831 0.000 2.886 89 T HA 0.618 4.964 4.350 -0.008 0.000 0.292 89 T C -1.920 172.318 174.700 -0.770 0.000 1.012 89 T CA -0.511 61.245 62.100 -0.574 0.000 0.982 89 T CB 1.696 70.400 68.868 -0.274 0.000 1.018 89 T HN 0.572 nan 8.240 nan 0.000 0.451 90 L N 3.996 124.976 121.223 -0.405 0.000 2.409 90 L HA 0.811 5.146 4.340 -0.008 0.000 0.272 90 L C -1.408 175.416 176.870 -0.075 0.000 0.980 90 L CA -0.593 54.133 54.840 -0.190 0.000 0.826 90 L CB 1.695 43.808 42.059 0.091 0.000 1.268 90 L HN 0.482 nan 8.230 nan 0.000 0.407 91 V N 4.086 123.962 119.914 -0.063 0.000 2.555 91 V HA 0.972 5.088 4.120 -0.008 0.000 0.302 91 V C -0.139 175.943 176.094 -0.020 0.000 1.038 91 V CA -0.214 62.062 62.300 -0.040 0.000 0.887 91 V CB 1.346 33.140 31.823 -0.049 0.000 0.991 91 V HN 1.001 nan 8.190 nan 0.000 0.434 92 A N 2.798 125.608 122.820 -0.016 0.000 2.459 92 A HA 0.790 5.105 4.320 -0.008 0.000 0.296 92 A C -0.439 177.130 177.584 -0.025 0.000 1.039 92 A CA -0.513 51.515 52.037 -0.015 0.000 0.698 92 A CB 1.857 20.853 19.000 -0.006 0.000 1.261 92 A HN 0.654 nan 8.150 nan 0.000 0.405 93 T N 3.177 117.712 114.554 -0.031 0.000 2.758 93 T HA 0.608 4.954 4.350 -0.008 0.000 0.285 93 T C 0.044 174.718 174.700 -0.043 0.000 0.981 93 T CA -0.039 62.036 62.100 -0.042 0.000 0.965 93 T CB 0.158 68.995 68.868 -0.052 0.000 0.927 93 T HN 0.731 nan 8.240 nan 0.000 0.448 94 I N -0.219 120.324 120.570 -0.045 0.000 2.740 94 I HA 0.719 4.885 4.170 -0.008 0.000 0.303 94 I C -0.819 175.271 176.117 -0.045 0.000 1.044 94 I CA -1.227 60.046 61.300 -0.044 0.000 1.064 94 I CB 1.991 39.963 38.000 -0.047 0.000 1.249 94 I HN 0.274 nan 8.210 nan 0.000 0.433 95 D N 3.793 124.168 120.400 -0.040 0.000 2.317 95 D HA 0.232 4.867 4.640 -0.008 0.000 0.252 95 D C -0.437 175.853 176.300 -0.016 0.000 1.174 95 D CA -0.175 53.807 54.000 -0.030 0.000 0.866 95 D CB 1.602 42.385 40.800 -0.028 0.000 1.127 95 D HN 0.394 nan 8.370 nan 0.000 0.467 96 V N 4.881 124.805 119.914 0.016 0.000 2.381 96 V HA 0.386 4.502 4.120 -0.008 0.000 0.257 96 V C 1.340 177.443 176.094 0.015 0.000 1.057 96 V CA -0.070 62.245 62.300 0.025 0.000 1.013 96 V CB 0.300 32.178 31.823 0.091 0.000 1.069 96 V HN 0.612 nan 8.190 nan 0.000 0.484 97 G N 3.304 112.096 108.800 -0.014 0.000 2.547 97 G HA2 0.372 4.327 3.960 -0.008 0.000 0.291 97 G HA3 0.372 4.327 3.960 -0.008 0.000 0.291 97 G C 1.137 176.029 174.900 -0.013 0.000 1.211 97 G CA 0.195 45.287 45.100 -0.013 0.000 0.950 97 G HN 0.755 nan 8.290 nan 0.000 0.504 98 S N -0.756 114.939 115.700 -0.008 0.000 2.402 98 S HA -0.098 4.368 4.470 -0.008 0.000 0.233 98 S C 2.064 176.656 174.600 -0.014 0.000 1.030 98 S CA 1.475 59.672 58.200 -0.006 0.000 1.003 98 S CB -0.351 62.848 63.200 -0.002 0.000 0.813 98 S HN 0.960 nan 8.310 nan 0.000 0.477 99 G N 0.359 109.144 108.800 -0.026 0.000 3.141 99 G HA2 0.408 4.363 3.960 -0.008 0.000 0.218 99 G HA3 0.408 4.363 3.960 -0.008 0.000 0.218 99 G C -0.035 174.817 174.900 -0.079 0.000 1.170 99 G CA -0.212 44.866 45.100 -0.037 0.000 0.769 99 G HN 0.416 nan 8.290 nan 0.000 0.546 100 V N 1.777 121.638 119.914 -0.089 0.000 2.333 100 V HA 0.350 4.466 4.120 -0.008 0.000 0.274 100 V C 1.089 177.110 176.094 -0.122 0.000 1.028 100 V CA 0.392 62.597 62.300 -0.158 0.000 0.851 100 V CB 1.094 32.831 31.823 -0.142 0.000 1.000 100 V HN 0.348 nan 8.190 nan 0.000 0.456 101 T N 0.826 115.288 114.554 -0.153 0.000 3.004 101 T HA 0.343 4.689 4.350 -0.008 0.000 0.266 101 T C -0.033 174.690 174.700 0.038 0.000 0.986 101 T CA -0.009 62.081 62.100 -0.017 0.000 0.902 101 T CB 0.111 69.032 68.868 0.088 0.000 1.118 101 T HN 0.521 nan 8.240 nan 0.000 0.522 102 F N -0.069 119.819 119.950 -0.103 0.000 2.686 102 F HA 0.851 5.373 4.527 -0.008 0.000 0.311 102 F C -2.025 173.631 175.800 -0.239 0.000 1.128 102 F CA -1.771 56.068 58.000 -0.268 0.000 0.946 102 F CB 1.368 40.092 39.000 -0.461 0.000 1.336 102 F HN -0.136 nan 8.300 nan 0.000 0.457 103 V N 1.491 121.360 119.914 -0.076 0.000 2.789 103 V HA 0.716 4.832 4.120 -0.008 0.000 0.311 103 V C -0.971 175.131 176.094 0.014 0.000 1.073 103 V CA -0.954 61.324 62.300 -0.036 0.000 0.921 103 V CB 1.988 33.768 31.823 -0.072 0.000 1.009 103 V HN 1.025 nan 8.190 nan 0.000 0.426 104 K N 1.508 121.975 120.400 0.112 0.000 2.533 104 K HA 0.829 5.145 4.320 -0.008 0.000 0.272 104 K C -0.381 176.265 176.600 0.076 0.000 0.985 104 K CA -0.772 55.577 56.287 0.103 0.000 0.876 104 K CB 2.415 35.045 32.500 0.217 0.000 1.452 104 K HN 0.843 nan 8.250 nan 0.000 0.439 105 G N 1.079 109.908 108.800 0.049 0.000 2.367 105 G HA2 0.476 4.431 3.960 -0.008 0.000 0.314 105 G HA3 0.476 4.431 3.960 -0.008 0.000 0.314 105 G C -1.069 173.842 174.900 0.019 0.000 1.130 105 G CA -0.423 44.696 45.100 0.032 0.000 0.864 105 G HN 0.515 nan 8.290 nan 0.000 0.486 106 Q N -0.174 119.661 119.800 0.058 0.000 2.495 106 Q HA 0.583 4.918 4.340 -0.008 0.000 0.287 106 Q C -1.365 174.836 176.000 0.335 0.000 1.078 106 Q CA -0.899 54.983 55.803 0.131 0.000 0.793 106 Q CB 3.012 31.813 28.738 0.105 0.000 1.459 106 Q HN 0.732 nan 8.270 nan 0.000 0.422 107 W N 0.306 121.743 121.300 0.228 0.000 3.118 107 W HA 0.715 5.369 4.660 -0.009 0.000 0.328 107 W C -1.656 174.883 176.519 0.033 0.000 1.239 107 W CA -1.289 56.112 57.345 0.093 0.000 1.176 107 W CB 0.291 29.594 29.460 -0.263 0.000 1.433 107 W HN 0.679 nan 8.180 nan 0.000 0.562 108 K N 0.300 120.673 120.400 -0.045 0.000 2.556 108 K HA 0.700 5.016 4.320 -0.008 0.000 0.274 108 K C -0.752 175.692 176.600 -0.261 0.000 0.966 108 K CA -0.744 55.367 56.287 -0.293 0.000 0.865 108 K CB 1.866 34.026 32.500 -0.566 0.000 1.444 108 K HN 0.294 nan 8.250 nan 0.000 0.433 109 S N 0.838 116.380 115.700 -0.263 0.000 2.562 109 S HA 0.154 4.619 4.470 -0.008 0.000 0.281 109 S C -0.120 174.436 174.600 -0.074 0.000 1.333 109 S CA -0.731 57.333 58.200 -0.227 0.000 1.052 109 S CB 0.808 63.887 63.200 -0.201 0.000 0.884 109 S HN 0.347 nan 8.310 nan 0.000 0.506 110 V N 5.055 124.866 119.914 -0.172 0.000 2.383 110 V HA 0.377 4.492 4.120 -0.008 0.000 0.275 110 V C 0.647 176.696 176.094 -0.076 0.000 1.036 110 V CA -0.529 61.689 62.300 -0.136 0.000 0.889 110 V CB 0.516 32.123 31.823 -0.360 0.000 0.985 110 V HN 0.941 nan 8.190 nan 0.000 0.459 111 R N 3.800 124.290 120.500 -0.016 0.000 3.333 111 R HA -0.217 4.118 4.340 -0.008 0.000 0.256 111 R C 1.197 177.483 176.300 -0.024 0.000 1.010 111 R CA 0.599 56.697 56.100 -0.003 0.000 0.680 111 R CB -1.650 28.670 30.300 0.034 0.000 1.102 111 R HN 1.498 nan 8.270 nan 0.000 0.440 112 G N -0.774 107.996 108.800 -0.050 0.000 2.162 112 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.260 112 G HA3 -0.396 3.559 3.960 -0.008 0.000 0.260 112 G C 0.174 175.023 174.900 -0.084 0.000 0.976 112 G CA 0.406 45.467 45.100 -0.064 0.000 0.655 112 G HN 0.936 nan 8.290 nan 0.000 0.533 113 S N 0.053 115.693 115.700 -0.101 0.000 2.560 113 S HA 0.695 5.160 4.470 -0.008 0.000 0.284 113 S C 0.849 175.347 174.600 -0.171 0.000 1.327 113 S CA 0.577 58.715 58.200 -0.104 0.000 1.055 113 S CB 1.846 64.974 63.200 -0.120 0.000 0.868 113 S HN 1.879 nan 8.310 nan 0.000 0.506 117 I N 3.365 124.177 120.570 0.402 0.000 2.439 117 I HA 0.084 4.250 4.170 -0.008 0.000 0.285 117 I C -0.175 176.087 176.117 0.242 0.000 1.021 117 I CA -0.396 61.094 61.300 0.317 0.000 1.091 117 I CB 1.705 39.838 38.000 0.222 0.000 1.242 117 I HN 0.558 nan 8.210 nan 0.000 0.439 118 D N 3.142 123.688 120.400 0.244 0.000 2.563 118 D HA 0.156 4.792 4.640 -0.008 0.000 0.237 118 D C -0.089 176.313 176.300 0.170 0.000 1.282 118 D CA -0.146 53.979 54.000 0.208 0.000 0.816 118 D CB 0.438 41.392 40.800 0.257 0.000 1.066 118 D HN 0.424 nan 8.370 nan 0.000 0.501 119 S N -1.658 114.140 115.700 0.163 0.000 2.757 119 S HA 0.358 4.824 4.470 -0.008 0.000 0.285 119 S C -0.887 173.811 174.600 0.164 0.000 1.196 119 S CA -1.154 57.142 58.200 0.160 0.000 0.856 119 S CB 0.549 63.847 63.200 0.164 0.000 1.212 119 S HN 0.053 nan 8.310 nan 0.000 0.516 120 Y N 1.692 122.027 120.300 0.057 0.000 2.895 120 Y HA 0.344 4.893 4.550 -0.002 0.000 0.334 120 Y C 0.095 176.019 175.900 0.040 0.000 1.261 120 Y CA 1.349 59.473 58.100 0.041 0.000 1.560 120 Y CB -0.207 38.272 38.460 0.031 0.000 1.253 120 Y HN 1.026 nan 8.280 nan 0.000 0.582 121 A N 4.198 126.679 122.820 -0.566 0.000 2.587 121 A HA 0.771 5.086 4.320 -0.008 0.000 0.293 121 A C -1.080 176.099 177.584 -0.674 0.000 1.087 121 A CA -0.164 51.607 52.037 -0.444 0.000 0.692 121 A CB 1.264 20.152 19.000 -0.186 0.000 1.291 121 A HN 1.049 nan 8.150 nan 0.000 0.407 122 S N -0.134 115.338 115.700 -0.381 0.000 2.588 122 S HA 0.792 5.258 4.470 -0.008 0.000 0.275 122 S C -1.534 173.001 174.600 -0.108 0.000 1.130 122 S CA -0.625 57.420 58.200 -0.259 0.000 0.855 122 S CB 1.543 64.645 63.200 -0.164 0.000 1.116 122 S HN 1.821 nan 8.310 nan 0.000 0.472 123 L N 1.598 122.780 121.223 -0.069 0.000 2.376 123 L HA 0.816 5.152 4.340 -0.008 0.000 0.275 123 L C -0.999 175.866 176.870 -0.009 0.000 0.987 123 L CA 0.191 55.013 54.840 -0.030 0.000 0.828 123 L CB 1.841 43.885 42.059 -0.025 0.000 1.249 123 L HN 0.911 nan 8.230 nan 0.000 0.409 124 S N 3.119 118.820 115.700 0.002 0.000 2.568 124 S HA 1.003 5.468 4.470 -0.008 0.000 0.293 124 S C -1.008 173.601 174.600 0.014 0.000 1.089 124 S CA -0.404 57.805 58.200 0.015 0.000 0.945 124 S CB 1.924 65.139 63.200 0.025 0.000 1.077 124 S HN 0.925 nan 8.310 nan 0.000 0.485 125 A N 1.826 124.660 122.820 0.024 0.000 2.520 125 A HA 0.816 5.132 4.320 -0.008 0.000 0.298 125 A C -1.424 176.193 177.584 0.054 0.000 1.051 125 A CA -0.580 51.476 52.037 0.032 0.000 0.690 125 A CB 0.846 19.865 19.000 0.032 0.000 1.281 125 A HN 0.741 nan 8.150 nan 0.000 0.402 126 I N 1.275 121.879 120.570 0.057 0.000 2.436 126 I HA 0.333 4.498 4.170 -0.008 0.000 0.289 126 I C -0.643 175.544 176.117 0.117 0.000 1.010 126 I CA -0.372 60.979 61.300 0.085 0.000 1.098 126 I CB 1.731 39.759 38.000 0.047 0.000 1.266 126 I HN 0.863 nan 8.210 nan 0.000 0.434 127 W N 6.220 127.512 121.300 -0.014 0.000 2.251 127 W HA 0.649 5.304 4.660 -0.008 0.000 0.329 127 W C 0.164 176.674 176.519 -0.014 0.000 1.234 127 W CA 0.365 57.701 57.345 -0.016 0.000 1.228 127 W CB 1.355 30.806 29.460 -0.015 0.000 1.135 127 W HN 0.514 nan 8.180 nan 0.000 0.576 128 G N 1.853 110.060 108.800 -0.990 0.000 2.649 128 G HA2 0.497 4.452 3.960 -0.008 0.000 0.290 128 G HA3 0.497 4.452 3.960 -0.008 0.000 0.290 128 G C -1.070 173.050 174.900 -1.301 0.000 1.426 128 G CA -0.579 43.931 45.100 -0.983 0.000 0.794 128 G HN 0.571 nan 8.290 nan 0.000 0.483 129 T N -1.922 112.156 114.554 -0.794 0.000 2.922 129 T HA 0.580 4.925 4.350 -0.008 0.000 0.285 129 T C 1.523 176.046 174.700 -0.295 0.000 1.005 129 T CA 0.541 62.343 62.100 -0.496 0.000 1.061 129 T CB 1.756 70.466 68.868 -0.263 0.000 1.007 129 T HN 1.320 nan 8.240 nan 0.000 0.502 130 A N 1.523 124.221 122.820 -0.202 0.000 2.015 130 A HA 0.558 4.874 4.320 -0.008 0.000 0.219 130 A C 1.268 178.793 177.584 -0.098 0.000 1.163 130 A CA 1.019 52.977 52.037 -0.131 0.000 0.646 130 A CB -0.884 18.061 19.000 -0.092 0.000 0.806 130 A HN 1.738 nan 8.150 nan 0.000 0.448 131 A N 0.000 122.767 122.820 -0.088 0.000 2.254 131 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 131 A CA 0.000 nan 52.037 nan 0.000 0.836 131 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486