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 3p0g_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASGSIFSI NTMGWYRQAP GKQRELVAAI DATA SEQUENCE HSGGSTNYAN SVKGRFTISR DNAANTVYLQ MNSLKPEDTA VYYcNVKDYG DATA SEQUENCE AVLYEYDYWG QGTQVTVSSH H 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.004 0.000 1.182 2 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 2 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 3 Q N 4.550 124.341 119.800 -0.016 0.000 2.301 3 Q HA 0.870 5.222 4.340 0.019 0.000 0.267 3 Q C -1.175 174.807 176.000 -0.031 0.000 1.035 3 Q CA -1.053 54.752 55.803 0.004 0.000 0.856 3 Q CB 2.848 31.600 28.738 0.025 0.000 1.337 3 Q HN 0.819 nan 8.270 nan 0.000 0.450 4 L N 2.278 123.493 121.223 -0.013 0.000 2.255 4 L HA 0.307 4.658 4.340 0.019 0.000 0.289 4 L C -0.369 176.500 176.870 -0.002 0.000 1.046 4 L CA -0.511 54.302 54.840 -0.044 0.000 0.816 4 L CB 1.088 43.102 42.059 -0.075 0.000 1.197 4 L HN 0.684 nan 8.230 nan 0.000 0.427 5 Q N 3.202 122.998 119.800 -0.006 0.000 2.681 5 Q HA 0.201 4.553 4.340 0.019 0.000 0.222 5 Q C -0.676 175.364 176.000 0.067 0.000 1.258 5 Q CA -0.255 55.565 55.803 0.029 0.000 1.014 5 Q CB 0.580 29.329 28.738 0.018 0.000 1.384 5 Q HN 0.535 nan 8.270 nan 0.000 0.570 6 E N 1.002 121.268 120.200 0.111 0.000 2.349 6 E HA 0.397 4.759 4.350 0.019 0.000 0.265 6 E C -0.216 176.479 176.600 0.158 0.000 1.064 6 E CA -0.232 56.292 56.400 0.207 0.000 0.886 6 E CB 1.114 31.001 29.700 0.311 0.000 1.036 6 E HN 0.498 nan 8.360 nan 0.000 0.413 7 S N -0.157 115.639 115.700 0.160 0.000 2.611 7 S HA 0.671 5.153 4.470 0.019 0.000 0.268 7 S C 0.445 175.065 174.600 0.034 0.000 1.156 7 S CA -0.319 57.931 58.200 0.083 0.000 0.817 7 S CB 1.456 64.698 63.200 0.070 0.000 1.122 7 S HN 0.956 nan 8.310 nan 0.000 0.466 8 G N -0.227 108.564 108.800 -0.014 0.000 2.218 8 G HA2 0.056 4.028 3.960 0.019 0.000 0.216 8 G HA3 0.056 4.028 3.960 0.019 0.000 0.216 8 G C 0.695 175.528 174.900 -0.112 0.000 0.994 8 G CA 0.109 45.162 45.100 -0.078 0.000 0.637 8 G HN 1.678 nan 8.290 nan 0.000 0.505 9 G N 0.019 108.775 108.800 -0.073 0.000 2.483 9 G HA2 0.757 4.728 3.960 0.019 0.000 0.248 9 G HA3 0.757 4.728 3.960 0.019 0.000 0.248 9 G C 0.557 175.433 174.900 -0.040 0.000 1.248 9 G CA 0.980 46.043 45.100 -0.062 0.000 0.838 9 G HN 1.811 nan 8.290 nan 0.000 0.566 10 G N -0.255 108.523 108.800 -0.036 0.000 2.359 10 G HA2 0.295 4.267 3.960 0.019 0.000 0.314 10 G HA3 0.295 4.267 3.960 0.019 0.000 0.314 10 G C -0.854 174.029 174.900 -0.029 0.000 1.364 10 G CA -1.024 44.061 45.100 -0.026 0.000 0.978 10 G HN 0.780 nan 8.290 nan 0.000 0.615 11 L N -0.287 120.921 121.223 -0.025 0.000 2.483 11 L HA 0.588 4.940 4.340 0.019 0.000 0.276 11 L C 0.520 177.369 176.870 -0.034 0.000 1.213 11 L CA 0.345 55.169 54.840 -0.026 0.000 0.843 11 L CB 1.203 43.243 42.059 -0.032 0.000 1.107 11 L HN 0.940 nan 8.230 nan 0.000 0.487 12 V N 2.816 122.713 119.914 -0.028 0.000 3.000 12 V HA 0.289 4.420 4.120 0.019 0.000 0.300 12 V C -0.957 175.129 176.094 -0.012 0.000 1.251 12 V CA -0.789 61.494 62.300 -0.029 0.000 0.972 12 V CB 2.268 34.065 31.823 -0.045 0.000 1.065 12 V HN 0.776 nan 8.190 nan 0.000 0.431 13 Q N 3.672 123.469 119.800 -0.006 0.000 2.332 13 Q HA 0.652 5.004 4.340 0.019 0.000 0.263 13 Q C 0.237 176.250 176.000 0.022 0.000 0.979 13 Q CA 0.928 56.739 55.803 0.012 0.000 0.885 13 Q CB 1.300 30.051 28.738 0.021 0.000 1.218 13 Q HN 1.374 nan 8.270 nan 0.000 0.405 14 A N 3.052 125.894 122.820 0.037 0.000 2.565 14 A HA 0.404 4.735 4.320 0.019 0.000 0.237 14 A C 1.205 178.820 177.584 0.051 0.000 1.053 14 A CA 0.731 52.799 52.037 0.052 0.000 0.755 14 A CB -0.829 18.213 19.000 0.071 0.000 0.980 14 A HN 1.629 nan 8.150 nan 0.000 0.506 15 G N 1.270 110.100 108.800 0.050 0.000 2.179 15 G HA2 -0.032 3.939 3.960 0.019 0.000 0.260 15 G HA3 -0.032 3.939 3.960 0.019 0.000 0.260 15 G C 1.057 175.972 174.900 0.025 0.000 0.977 15 G CA 0.849 45.974 45.100 0.042 0.000 0.641 15 G HN 1.871 nan 8.290 nan 0.000 0.533 16 G N -0.656 108.153 108.800 0.015 0.000 2.580 16 G HA2 0.655 4.627 3.960 0.019 0.000 0.225 16 G HA3 0.655 4.627 3.960 0.019 0.000 0.225 16 G C 0.308 175.191 174.900 -0.029 0.000 1.521 16 G CA 1.001 46.096 45.100 -0.008 0.000 1.068 16 G HN 1.638 nan 8.290 nan 0.000 0.564 17 S N -2.482 113.181 115.700 -0.061 0.000 2.587 17 S HA 0.680 5.161 4.470 0.019 0.000 0.269 17 S C -1.517 172.999 174.600 -0.140 0.000 1.154 17 S CA -0.691 57.446 58.200 -0.106 0.000 0.824 17 S CB 1.084 64.231 63.200 -0.087 0.000 1.118 17 S HN 0.639 nan 8.310 nan 0.000 0.462 18 L N 1.413 122.512 121.223 -0.207 0.000 2.775 18 L HA 0.613 4.965 4.340 0.019 0.000 0.263 18 L C -1.107 175.604 176.870 -0.265 0.000 1.017 18 L CA -0.709 53.996 54.840 -0.225 0.000 0.891 18 L CB 2.401 44.304 42.059 -0.260 0.000 1.482 18 L HN 0.798 nan 8.230 nan 0.000 0.410 19 R N 1.914 122.282 120.500 -0.221 0.000 2.435 19 R HA 0.587 4.938 4.340 0.019 0.000 0.308 19 R C -1.799 174.378 176.300 -0.205 0.000 0.975 19 R CA -0.520 55.465 56.100 -0.192 0.000 0.867 19 R CB 1.121 31.358 30.300 -0.106 0.000 1.171 19 R HN 0.532 nan 8.270 nan 0.000 0.470 20 L N 2.999 124.015 121.223 -0.344 0.000 2.290 20 L HA 0.341 4.693 4.340 0.019 0.000 0.284 20 L C 0.005 176.829 176.870 -0.078 0.000 1.078 20 L CA -0.167 54.420 54.840 -0.422 0.000 0.815 20 L CB 1.747 43.146 42.059 -1.099 0.000 1.162 20 L HN 0.600 nan 8.230 nan 0.000 0.435 21 S N 3.160 118.947 115.700 0.146 0.000 2.503 21 S HA 0.597 5.079 4.470 0.019 0.000 0.301 21 S C -1.065 173.733 174.600 0.331 0.000 1.087 21 S CA -0.590 57.780 58.200 0.284 0.000 1.042 21 S CB 1.618 64.998 63.200 0.299 0.000 1.043 21 S HN 0.730 nan 8.310 nan 0.000 0.489 22 c N 4.613 123.324 118.600 0.186 0.000 2.620 22 c HA 0.799 5.380 4.570 0.019 0.000 0.356 22 c C -0.118 173.918 174.090 -0.089 0.000 1.082 22 c CA -0.284 56.076 56.329 0.052 0.000 1.293 22 c CB -0.377 42.073 42.510 -0.100 0.000 1.836 22 c HN 1.076 nan 8.230 nan 0.000 0.453 23 A N 4.702 127.489 122.820 -0.056 0.000 2.269 23 A HA 0.722 5.053 4.320 0.019 0.000 0.302 23 A C 0.490 178.014 177.584 -0.101 0.000 1.266 23 A CA 0.182 52.172 52.037 -0.078 0.000 0.894 23 A CB 0.492 19.473 19.000 -0.030 0.000 1.147 23 A HN 1.952 nan 8.150 nan 0.000 0.537 24 A N 3.621 126.355 122.820 -0.144 0.000 2.666 24 A HA 0.494 4.825 4.320 0.019 0.000 0.312 24 A C 0.832 178.326 177.584 -0.149 0.000 1.471 24 A CA 0.119 52.050 52.037 -0.177 0.000 1.134 24 A CB -0.795 18.063 19.000 -0.236 0.000 1.129 24 A HN 1.585 nan 8.150 nan 0.000 0.539 25 S N 2.276 117.909 115.700 -0.112 0.000 2.429 25 S HA 0.595 5.076 4.470 0.019 0.000 0.292 25 S C 0.566 175.103 174.600 -0.106 0.000 1.183 25 S CA 0.198 58.346 58.200 -0.086 0.000 1.088 25 S CB -0.084 63.085 63.200 -0.051 0.000 1.018 25 S HN 2.326 nan 8.310 nan 0.000 0.511 26 G N 2.238 110.973 108.800 -0.110 0.000 2.343 26 G HA2 0.182 4.154 3.960 0.019 0.000 0.465 26 G HA3 0.182 4.154 3.960 0.019 0.000 0.465 26 G C -0.532 174.284 174.900 -0.140 0.000 1.282 26 G CA -0.554 44.477 45.100 -0.114 0.000 0.996 26 G HN 1.757 nan 8.290 nan 0.000 0.521 27 S N -0.658 114.966 115.700 -0.127 0.000 2.455 27 S HA 0.695 5.176 4.470 0.019 0.000 0.278 27 S C -0.198 174.296 174.600 -0.177 0.000 1.216 27 S CA -0.163 57.964 58.200 -0.122 0.000 1.055 27 S CB 0.887 64.042 63.200 -0.076 0.000 0.939 27 S HN 0.913 nan 8.310 nan 0.000 0.494 28 I N 3.207 123.668 120.570 -0.182 0.000 2.582 28 I HA 0.410 4.591 4.170 0.019 0.000 0.292 28 I C -0.332 175.731 176.117 -0.090 0.000 1.066 28 I CA -0.830 60.342 61.300 -0.213 0.000 1.053 28 I CB 1.847 39.659 38.000 -0.314 0.000 1.241 28 I HN 0.756 nan 8.210 nan 0.000 0.421 29 F N 4.234 124.089 119.950 -0.159 0.000 2.563 29 F HA 0.026 4.564 4.527 0.018 0.000 0.363 29 F C 1.681 177.424 175.800 -0.094 0.000 1.123 29 F CA 0.526 58.466 58.000 -0.100 0.000 1.307 29 F CB 0.970 39.929 39.000 -0.069 0.000 1.115 29 F HN 0.635 nan 8.300 nan 0.000 0.592 30 S N 4.300 119.504 115.700 -0.828 0.000 2.423 30 S HA -0.151 4.331 4.470 0.019 0.000 0.238 30 S C 0.656 175.073 174.600 -0.305 0.000 1.028 30 S CA 1.137 58.998 58.200 -0.565 0.000 1.000 30 S CB -0.616 62.201 63.200 -0.639 0.000 0.797 30 S HN 0.463 nan 8.310 nan 0.000 0.487 31 I N 2.782 123.294 120.570 -0.097 0.000 2.328 31 I HA 0.404 4.585 4.170 0.019 0.000 0.287 31 I C -0.455 175.838 176.117 0.294 0.000 1.012 31 I CA -0.579 60.835 61.300 0.191 0.000 1.195 31 I CB 0.890 39.153 38.000 0.438 0.000 1.350 31 I HN 0.257 nan 8.210 nan 0.000 0.464 32 N N 2.456 121.188 118.700 0.054 0.000 3.127 32 N HA 0.494 5.245 4.740 0.019 0.000 0.239 32 N C -0.991 174.494 175.510 -0.043 0.000 1.407 32 N CA -0.959 52.080 53.050 -0.019 0.000 0.891 32 N CB 1.681 40.101 38.487 -0.113 0.000 1.447 32 N HN 0.349 nan 8.380 nan 0.000 0.507 33 T N -1.374 113.183 114.554 0.004 0.000 2.864 33 T HA 0.504 4.866 4.350 0.019 0.000 0.310 33 T C -0.603 174.062 174.700 -0.059 0.000 1.040 33 T CA -0.693 61.436 62.100 0.049 0.000 0.977 33 T CB 0.019 69.030 68.868 0.238 0.000 0.976 33 T HN 0.506 nan 8.240 nan 0.000 0.459 34 M N 3.399 122.939 119.600 -0.100 0.000 2.146 34 M HA 0.623 5.114 4.480 0.019 0.000 0.357 34 M C 0.648 176.867 176.300 -0.134 0.000 1.261 34 M CA -0.329 54.867 55.300 -0.174 0.000 1.106 34 M CB 1.297 33.775 32.600 -0.204 0.000 1.612 34 M HN 0.940 nan 8.290 nan 0.000 0.470 35 G N 2.287 110.979 108.800 -0.180 0.000 2.708 35 G HA2 0.713 4.684 3.960 0.019 0.000 0.289 35 G HA3 0.713 4.684 3.960 0.019 0.000 0.289 35 G C -2.551 172.266 174.900 -0.139 0.000 1.416 35 G CA -0.663 44.397 45.100 -0.066 0.000 0.829 35 G HN 0.728 nan 8.290 nan 0.000 0.480 36 W N -0.486 120.913 121.300 0.166 0.000 2.632 36 W HA 0.674 5.342 4.660 0.013 0.000 0.328 36 W C -1.209 175.469 176.519 0.265 0.000 1.044 36 W CA -0.594 56.928 57.345 0.295 0.000 1.225 36 W CB 1.970 31.610 29.460 0.300 0.000 1.396 36 W HN 0.372 nan 8.180 nan 0.000 0.499 37 Y N 2.230 122.874 120.300 0.573 0.000 2.361 37 Y HA 0.397 4.958 4.550 0.018 0.000 0.337 37 Y C 0.133 176.281 175.900 0.412 0.000 0.965 37 Y CA -1.449 56.941 58.100 0.484 0.000 1.091 37 Y CB 1.709 40.525 38.460 0.593 0.000 1.182 37 Y HN 0.325 nan 8.280 nan 0.000 0.450 38 R N 2.718 123.369 120.500 0.251 0.000 2.265 38 R HA 0.330 4.682 4.340 0.019 0.000 0.328 38 R C -0.847 175.495 176.300 0.071 0.000 0.969 38 R CA -0.870 55.201 56.100 -0.047 0.000 0.832 38 R CB 1.382 31.346 30.300 -0.560 0.000 1.139 38 R HN 0.509 nan 8.270 nan 0.000 0.457 39 Q N 4.073 123.956 119.800 0.138 0.000 2.369 39 Q HA 0.219 4.571 4.340 0.019 0.000 0.247 39 Q C -0.750 175.277 176.000 0.044 0.000 1.083 39 Q CA -0.117 55.785 55.803 0.165 0.000 0.905 39 Q CB 1.114 30.051 28.738 0.333 0.000 1.305 39 Q HN 0.828 nan 8.270 nan 0.000 0.465 40 A N 6.169 129.007 122.820 0.030 0.000 2.445 40 A HA 0.351 4.682 4.320 0.019 0.000 0.242 40 A C -2.089 175.510 177.584 0.026 0.000 1.075 40 A CA -1.193 50.852 52.037 0.013 0.000 0.777 40 A CB -0.186 18.822 19.000 0.014 0.000 1.013 40 A HN 0.625 nan 8.150 nan 0.000 0.493 41 P HA 0.073 nan 4.420 nan 0.000 0.242 41 P C 0.868 178.183 177.300 0.025 0.000 1.116 41 P CA 2.177 65.293 63.100 0.026 0.000 0.954 41 P CB -0.336 31.378 31.700 0.023 0.000 0.908 42 G N 2.153 110.971 108.800 0.029 0.000 2.273 42 G HA2 -0.299 3.673 3.960 0.019 0.000 0.280 42 G HA3 -0.299 3.673 3.960 0.019 0.000 0.280 42 G C 0.288 175.201 174.900 0.021 0.000 1.047 42 G CA 0.291 45.406 45.100 0.025 0.000 0.869 42 G HN 0.463 nan 8.290 nan 0.000 0.502 43 K N -1.263 119.153 120.400 0.026 0.000 1.932 43 K HA 0.543 4.874 4.320 0.019 0.000 0.262 43 K C 0.546 177.161 176.600 0.025 0.000 0.987 43 K CA -0.824 55.476 56.287 0.023 0.000 1.217 43 K CB 0.727 33.240 32.500 0.022 0.000 2.659 43 K HN 0.209 nan 8.250 nan 0.000 0.982 44 Q N 1.371 121.188 119.800 0.029 0.000 2.235 44 Q HA 0.239 4.591 4.340 0.019 0.000 0.256 44 Q C -0.778 175.258 176.000 0.061 0.000 0.951 44 Q CA -0.574 55.248 55.803 0.032 0.000 0.890 44 Q CB 2.013 30.767 28.738 0.028 0.000 1.279 44 Q HN 0.236 nan 8.270 nan 0.000 0.444 45 R N 2.369 122.909 120.500 0.067 0.000 2.401 45 R HA 0.039 4.390 4.340 0.019 0.000 0.299 45 R C -0.627 175.791 176.300 0.197 0.000 1.064 45 R CA 0.320 56.505 56.100 0.142 0.000 1.000 45 R CB 0.613 30.946 30.300 0.055 0.000 0.973 45 R HN 0.597 nan 8.270 nan 0.000 0.438 46 E N 5.717 126.050 120.200 0.221 0.000 2.272 46 E HA 0.121 4.482 4.350 0.019 0.000 0.269 46 E C -1.409 175.236 176.600 0.075 0.000 0.877 46 E CA -0.871 55.619 56.400 0.149 0.000 0.755 46 E CB 1.524 31.266 29.700 0.070 0.000 1.192 46 E HN 0.641 nan 8.360 nan 0.000 0.422 47 L N 5.041 126.168 121.223 -0.159 0.000 2.462 47 L HA 0.059 4.411 4.340 0.019 0.000 0.272 47 L C 0.425 177.196 176.870 -0.165 0.000 1.166 47 L CA -0.108 54.389 54.840 -0.572 0.000 0.880 47 L CB 0.902 42.545 42.059 -0.693 0.000 1.142 47 L HN 0.531 nan 8.230 nan 0.000 0.473 48 V N 4.574 124.473 119.914 -0.025 0.000 2.283 48 V HA 0.318 4.449 4.120 0.019 0.000 0.239 48 V C 0.840 177.037 176.094 0.171 0.000 1.035 48 V CA 0.989 63.387 62.300 0.164 0.000 1.018 48 V CB -0.885 31.189 31.823 0.418 0.000 0.658 48 V HN 0.915 nan 8.190 nan 0.000 0.459 49 A N -1.006 121.930 122.820 0.193 0.000 2.566 49 A HA 0.862 5.193 4.320 0.019 0.000 0.297 49 A C -0.888 176.727 177.584 0.052 0.000 1.059 49 A CA 0.134 52.228 52.037 0.096 0.000 0.691 49 A CB 1.446 20.570 19.000 0.208 0.000 1.282 49 A HN 0.799 nan 8.150 nan 0.000 0.401 50 A N 0.824 123.595 122.820 -0.083 0.000 2.413 50 A HA 0.903 5.234 4.320 0.019 0.000 0.307 50 A C -1.191 176.350 177.584 -0.072 0.000 1.087 50 A CA -0.463 51.553 52.037 -0.035 0.000 0.750 50 A CB 1.255 20.252 19.000 -0.004 0.000 1.296 50 A HN 1.882 nan 8.150 nan 0.000 0.423 51 I N 0.610 121.173 120.570 -0.011 0.000 2.534 51 I HA 0.377 4.558 4.170 0.019 0.000 0.286 51 I C -0.653 175.500 176.117 0.060 0.000 1.094 51 I CA -0.076 61.230 61.300 0.009 0.000 1.055 51 I CB 1.595 39.598 38.000 0.004 0.000 1.225 51 I HN 0.854 nan 8.210 nan 0.000 0.435 52 H N 4.766 123.843 119.070 0.011 0.000 2.629 52 H HA 0.381 4.949 4.556 0.019 0.000 0.357 52 H C 0.366 175.713 175.328 0.032 0.000 1.121 52 H CA 0.339 56.413 56.048 0.043 0.000 1.406 52 H CB 1.100 30.886 29.762 0.040 0.000 1.456 52 H HN 0.553 nan 8.280 nan 0.000 0.579 53 S N 2.886 118.269 115.700 -0.528 0.000 4.175 53 S HA 0.248 4.730 4.470 0.019 0.000 0.193 53 S C 1.017 175.487 174.600 -0.216 0.000 1.373 53 S CA 0.087 58.100 58.200 -0.312 0.000 0.908 53 S CB -0.453 62.579 63.200 -0.280 0.000 1.547 53 S HN 0.875 nan 8.310 nan 0.000 0.440 54 G N -0.069 108.743 108.800 0.019 0.000 4.195 54 G HA2 0.469 4.441 3.960 0.019 0.000 0.150 54 G HA3 0.469 4.441 3.960 0.019 0.000 0.150 54 G C 0.484 175.463 174.900 0.131 0.000 1.058 54 G CA 0.085 45.273 45.100 0.148 0.000 0.859 54 G HN 1.671 nan 8.290 nan 0.000 0.547 55 G N -0.067 108.820 108.800 0.146 0.000 2.826 55 G HA2 0.476 4.447 3.960 0.019 0.000 0.623 55 G HA3 0.476 4.447 3.960 0.019 0.000 0.623 55 G C -0.265 174.691 174.900 0.093 0.000 1.127 55 G CA 0.436 45.596 45.100 0.099 0.000 1.165 55 G HN 2.112 nan 8.290 nan 0.000 0.504 56 S N -0.479 115.276 115.700 0.092 0.000 2.578 56 S HA 0.888 5.369 4.470 0.019 0.000 0.285 56 S C -0.271 174.348 174.600 0.033 0.000 1.126 56 S CA 0.463 58.696 58.200 0.055 0.000 0.878 56 S CB 1.856 65.069 63.200 0.021 0.000 1.091 56 S HN 2.212 nan 8.310 nan 0.000 0.450 57 T N -0.508 114.044 114.554 -0.003 0.000 2.922 57 T HA 0.799 5.161 4.350 0.019 0.000 0.281 57 T C -0.509 174.126 174.700 -0.109 0.000 1.005 57 T CA -0.615 61.409 62.100 -0.127 0.000 0.982 57 T CB 1.530 70.270 68.868 -0.212 0.000 1.158 57 T HN 0.954 nan 8.240 nan 0.000 0.566 58 N N 0.274 118.836 118.700 -0.229 0.000 3.111 58 N HA 0.174 4.925 4.740 0.019 0.000 0.200 58 N C -2.223 173.218 175.510 -0.116 0.000 1.464 58 N CA -0.441 52.555 53.050 -0.090 0.000 0.758 58 N CB -0.182 38.281 38.487 -0.039 0.000 1.548 58 N HN 0.671 nan 8.380 nan 0.000 0.595 59 Y N 1.044 121.374 120.300 0.050 0.000 2.316 59 Y HA 0.556 5.117 4.550 0.018 0.000 0.331 59 Y C 1.210 177.119 175.900 0.015 0.000 1.083 59 Y CA -0.827 57.302 58.100 0.048 0.000 1.206 59 Y CB 1.085 39.578 38.460 0.053 0.000 1.195 59 Y HN 0.412 nan 8.280 nan 0.000 0.497 60 A N 3.891 126.792 122.820 0.135 0.000 2.515 60 A HA -0.014 4.318 4.320 0.019 0.000 0.263 60 A C 1.323 178.931 177.584 0.040 0.000 1.096 60 A CA -0.311 51.760 52.037 0.057 0.000 0.769 60 A CB -0.198 18.814 19.000 0.020 0.000 1.040 60 A HN 1.012 nan 8.150 nan 0.000 0.505 61 N N 1.895 120.614 118.700 0.032 0.000 2.251 61 N HA -0.282 4.469 4.740 0.019 0.000 0.196 61 N C 2.030 177.524 175.510 -0.027 0.000 0.993 61 N CA 1.929 54.986 53.050 0.011 0.000 0.896 61 N CB -0.052 38.443 38.487 0.013 0.000 0.994 61 N HN 0.882 nan 8.380 nan 0.000 0.452 62 S N 0.497 116.167 115.700 -0.050 0.000 2.368 62 S HA -0.091 4.391 4.470 0.019 0.000 0.224 62 S C 2.123 176.623 174.600 -0.166 0.000 1.029 62 S CA 1.449 59.596 58.200 -0.088 0.000 0.988 62 S CB -0.729 62.420 63.200 -0.085 0.000 0.838 62 S HN 0.259 nan 8.310 nan 0.000 0.462 63 V N -1.438 118.336 119.914 -0.234 0.000 3.649 63 V HA 0.340 4.471 4.120 0.019 0.000 0.275 63 V C 0.450 176.411 176.094 -0.222 0.000 1.281 63 V CA -0.353 61.684 62.300 -0.439 0.000 1.143 63 V CB -1.013 30.313 31.823 -0.830 0.000 0.892 63 V HN 0.216 nan 8.190 nan 0.000 0.441 64 K N 1.449 121.775 120.400 -0.122 0.000 2.416 64 K HA 0.436 4.768 4.320 0.019 0.000 0.283 64 K C 1.284 177.806 176.600 -0.129 0.000 1.037 64 K CA 0.915 57.125 56.287 -0.129 0.000 0.995 64 K CB 0.691 33.162 32.500 -0.049 0.000 0.938 64 K HN 0.565 nan 8.250 nan 0.000 0.475 65 G N 3.224 111.922 108.800 -0.170 0.000 2.399 65 G HA2 -0.298 3.673 3.960 0.019 0.000 0.216 65 G HA3 -0.298 3.673 3.960 0.019 0.000 0.216 65 G C 1.040 175.900 174.900 -0.066 0.000 1.096 65 G CA 0.079 45.115 45.100 -0.107 0.000 0.650 65 G HN 0.614 nan 8.290 nan 0.000 0.512 66 R N -0.443 120.045 120.500 -0.021 0.000 2.033 66 R HA 0.360 4.711 4.340 0.019 0.000 0.219 66 R C 0.757 177.182 176.300 0.209 0.000 1.223 66 R CA 0.661 56.822 56.100 0.103 0.000 0.971 66 R CB -0.356 30.047 30.300 0.171 0.000 0.855 66 R HN 0.239 nan 8.270 nan 0.000 0.452 67 F N 1.612 121.523 119.950 -0.064 0.000 2.518 67 F HA 0.148 4.686 4.527 0.017 0.000 0.359 67 F C 0.284 176.052 175.800 -0.054 0.000 1.118 67 F CA 0.037 58.020 58.000 -0.028 0.000 1.287 67 F CB 0.784 39.810 39.000 0.044 0.000 1.132 67 F HN -0.056 nan 8.300 nan 0.000 0.587 68 T N 5.077 119.744 114.554 0.188 0.000 2.965 68 T HA 0.365 4.726 4.350 0.019 0.000 0.306 68 T C -0.329 174.572 174.700 0.335 0.000 0.991 68 T CA -0.442 61.794 62.100 0.226 0.000 1.001 68 T CB 0.989 69.894 68.868 0.062 0.000 0.984 68 T HN 0.459 nan 8.240 nan 0.000 0.446 69 I N 4.013 124.912 120.570 0.549 0.000 2.474 69 I HA 0.535 4.716 4.170 0.019 0.000 0.287 69 I C 0.264 176.528 176.117 0.245 0.000 1.048 69 I CA 0.341 61.831 61.300 0.317 0.000 1.383 69 I CB 0.526 38.662 38.000 0.227 0.000 1.412 69 I HN 0.764 nan 8.210 nan 0.000 0.531 70 S N 7.113 122.943 115.700 0.218 0.000 2.685 70 S HA 0.822 5.303 4.470 0.019 0.000 0.282 70 S C -0.880 173.819 174.600 0.165 0.000 1.159 70 S CA -1.028 57.288 58.200 0.195 0.000 0.833 70 S CB 2.205 65.541 63.200 0.227 0.000 1.151 70 S HN 0.842 nan 8.310 nan 0.000 0.485 71 R N -0.199 120.381 120.500 0.133 0.000 2.663 71 R HA 0.661 5.013 4.340 0.019 0.000 0.267 71 R C -2.423 173.922 176.300 0.076 0.000 1.038 71 R CA -0.672 55.454 56.100 0.044 0.000 0.886 71 R CB 1.158 31.444 30.300 -0.022 0.000 1.249 71 R HN 0.569 nan 8.270 nan 0.000 0.463 72 D N 0.493 120.915 120.400 0.037 0.000 2.256 72 D HA 0.282 4.933 4.640 0.019 0.000 0.240 72 D C -0.310 175.983 176.300 -0.011 0.000 1.062 72 D CA -0.608 53.427 54.000 0.059 0.000 0.832 72 D CB 1.493 42.368 40.800 0.125 0.000 1.135 72 D HN 0.531 nan 8.370 nan 0.000 0.484 73 N N 2.255 120.947 118.700 -0.013 0.000 2.336 73 N HA 0.127 4.879 4.740 0.019 0.000 0.189 73 N C 0.941 176.424 175.510 -0.045 0.000 1.113 73 N CA 0.214 53.237 53.050 -0.044 0.000 0.858 73 N CB 0.515 38.975 38.487 -0.046 0.000 0.970 73 N HN 0.493 nan 8.380 nan 0.000 0.471 74 A N 0.542 123.347 122.820 -0.024 0.000 1.835 74 A HA 0.220 4.552 4.320 0.019 0.000 0.213 74 A C 1.976 179.540 177.584 -0.035 0.000 1.210 74 A CA 1.608 53.631 52.037 -0.023 0.000 0.605 74 A CB -0.583 18.415 19.000 -0.004 0.000 0.860 74 A HN 0.220 nan 8.150 nan 0.000 0.447 75 A N -1.926 120.878 122.820 -0.027 0.000 2.220 75 A HA 0.324 4.655 4.320 0.019 0.000 0.211 75 A C 0.591 178.133 177.584 -0.070 0.000 1.176 75 A CA 0.505 52.519 52.037 -0.039 0.000 0.834 75 A CB -0.535 18.457 19.000 -0.014 0.000 0.868 75 A HN 0.649 nan 8.150 nan 0.000 0.488 76 N N 0.055 118.706 118.700 -0.082 0.000 2.643 76 N HA -0.104 4.648 4.740 0.019 0.000 0.267 76 N C -1.144 174.277 175.510 -0.150 0.000 1.158 76 N CA 0.629 53.606 53.050 -0.121 0.000 0.684 76 N CB -0.877 37.524 38.487 -0.143 0.000 0.879 76 N HN 0.369 nan 8.380 nan 0.000 0.553 77 T N 0.135 114.583 114.554 -0.178 0.000 2.886 77 T HA 0.537 4.898 4.350 0.019 0.000 0.292 77 T C 0.137 174.534 174.700 -0.505 0.000 1.012 77 T CA -0.717 61.205 62.100 -0.295 0.000 0.982 77 T CB 2.243 70.974 68.868 -0.229 0.000 1.018 77 T HN 0.178 nan 8.240 nan 0.000 0.451 78 V N 0.945 120.575 119.914 -0.473 0.000 2.435 78 V HA 0.699 4.830 4.120 0.019 0.000 0.290 78 V C -1.582 174.334 176.094 -0.297 0.000 1.030 78 V CA -1.067 61.036 62.300 -0.328 0.000 0.881 78 V CB 0.563 32.347 31.823 -0.066 0.000 0.983 78 V HN 0.834 nan 8.190 nan 0.000 0.445 79 Y N 4.578 125.002 120.300 0.205 0.000 2.447 79 Y HA 0.622 5.183 4.550 0.018 0.000 0.325 79 Y C -0.292 175.657 175.900 0.082 0.000 0.976 79 Y CA -0.978 57.199 58.100 0.128 0.000 1.280 79 Y CB 1.664 40.155 38.460 0.052 0.000 1.104 79 Y HN 0.685 nan 8.280 nan 0.000 0.486 80 L N 4.151 125.413 121.223 0.066 0.000 2.302 80 L HA 0.401 4.752 4.340 0.019 0.000 0.285 80 L C -0.113 176.623 176.870 -0.225 0.000 1.090 80 L CA -0.478 54.293 54.840 -0.114 0.000 0.866 80 L CB 0.574 42.328 42.059 -0.508 0.000 1.244 80 L HN 0.589 nan 8.230 nan 0.000 0.435 81 Q N 5.159 124.898 119.800 -0.101 0.000 2.402 81 Q HA 0.315 4.666 4.340 0.019 0.000 0.238 81 Q C -0.957 174.879 176.000 -0.274 0.000 1.126 81 Q CA 0.343 56.049 55.803 -0.161 0.000 0.904 81 Q CB 0.535 29.234 28.738 -0.064 0.000 1.357 81 Q HN 0.669 nan 8.270 nan 0.000 0.491 82 M N 3.632 122.910 119.600 -0.537 0.000 2.201 82 M HA 0.304 4.795 4.480 0.019 0.000 0.345 82 M C -0.545 175.485 176.300 -0.450 0.000 1.352 82 M CA -0.107 54.630 55.300 -0.937 0.000 1.218 82 M CB 0.430 32.086 32.600 -1.573 0.000 1.512 82 M HN 0.420 nan 8.290 nan 0.000 0.447 83 N N 0.316 118.918 118.700 -0.163 0.000 2.477 83 N HA 0.365 5.117 4.740 0.019 0.000 0.284 83 N C 0.210 175.764 175.510 0.075 0.000 1.182 83 N CA -0.249 52.777 53.050 -0.040 0.000 0.949 83 N CB 1.435 39.913 38.487 -0.014 0.000 1.204 83 N HN 0.637 nan 8.380 nan 0.000 0.526 84 S N 0.140 115.870 115.700 0.051 0.000 3.581 84 S HA -0.201 4.280 4.470 0.019 0.000 0.354 84 S C -0.275 174.399 174.600 0.125 0.000 1.059 84 S CA -0.120 58.125 58.200 0.075 0.000 1.060 84 S CB -1.628 61.613 63.200 0.068 0.000 0.908 84 S HN 0.469 nan 8.310 nan 0.000 0.475 85 L N 1.289 122.585 121.223 0.121 0.000 2.865 85 L HA -0.031 4.320 4.340 0.019 0.000 0.283 85 L C 1.017 177.965 176.870 0.131 0.000 1.101 85 L CA 0.857 55.794 54.840 0.163 0.000 1.061 85 L CB -0.117 41.979 42.059 0.061 0.000 1.437 85 L HN 0.320 nan 8.230 nan 0.000 0.460 86 K N 5.841 126.328 120.400 0.146 0.000 2.126 86 K HA 0.210 4.541 4.320 0.019 0.000 0.257 86 K C -1.383 175.276 176.600 0.098 0.000 1.007 86 K CA -1.506 54.839 56.287 0.097 0.000 0.928 86 K CB 0.542 33.084 32.500 0.070 0.000 1.013 86 K HN 0.231 nan 8.250 nan 0.000 0.473 87 P HA -0.122 nan 4.420 nan 0.000 0.244 87 P C -0.111 177.229 177.300 0.067 0.000 1.211 87 P CA 0.956 64.098 63.100 0.071 0.000 0.760 87 P CB 0.249 31.985 31.700 0.059 0.000 0.961 88 E N -0.296 119.942 120.200 0.065 0.000 2.385 88 E HA -0.030 4.332 4.350 0.019 0.000 0.194 88 E C 0.720 177.359 176.600 0.066 0.000 1.013 88 E CA 0.495 56.923 56.400 0.047 0.000 0.866 88 E CB -0.486 29.227 29.700 0.022 0.000 0.832 88 E HN 0.355 nan 8.360 nan 0.000 0.500 89 D N 1.750 122.228 120.400 0.130 0.000 2.340 89 D HA 0.007 4.658 4.640 0.019 0.000 0.220 89 D C -0.053 176.413 176.300 0.277 0.000 1.039 89 D CA 0.337 54.491 54.000 0.257 0.000 0.866 89 D CB 0.251 41.318 40.800 0.445 0.000 0.913 89 D HN -0.012 nan 8.370 nan 0.000 0.523 90 T N 1.706 116.357 114.554 0.161 0.000 2.751 90 T HA 0.467 4.828 4.350 0.019 0.000 0.290 90 T C 0.206 174.953 174.700 0.078 0.000 0.919 90 T CA -0.133 62.045 62.100 0.130 0.000 1.136 90 T CB 0.890 69.807 68.868 0.082 0.000 0.875 90 T HN 0.133 nan 8.240 nan 0.000 0.532 91 A N 2.977 125.840 122.820 0.071 0.000 2.544 91 A HA 0.593 4.924 4.320 0.019 0.000 0.291 91 A C -1.018 176.527 177.584 -0.064 0.000 1.055 91 A CA -0.900 51.104 52.037 -0.055 0.000 0.651 91 A CB 0.773 19.656 19.000 -0.195 0.000 1.296 91 A HN 0.524 nan 8.150 nan 0.000 0.431 92 V N 1.347 121.192 119.914 -0.114 0.000 2.432 92 V HA 0.337 4.469 4.120 0.019 0.000 0.271 92 V C -0.890 175.018 176.094 -0.310 0.000 1.046 92 V CA 0.109 62.306 62.300 -0.173 0.000 0.945 92 V CB -0.156 31.518 31.823 -0.249 0.000 0.992 92 V HN 0.618 nan 8.190 nan 0.000 0.471 93 Y N 4.635 124.857 120.300 -0.131 0.000 2.326 93 Y HA 0.554 5.113 4.550 0.015 0.000 0.337 93 Y C -0.110 175.890 175.900 0.166 0.000 1.023 93 Y CA -0.362 57.808 58.100 0.117 0.000 1.143 93 Y CB 0.890 39.441 38.460 0.151 0.000 1.183 93 Y HN 0.541 nan 8.280 nan 0.000 0.485 94 Y N 1.288 121.981 120.300 0.654 0.000 2.446 94 Y HA 0.466 5.025 4.550 0.014 0.000 0.338 94 Y C 0.068 176.122 175.900 0.256 0.000 1.055 94 Y CA -1.086 57.301 58.100 0.479 0.000 1.101 94 Y CB 1.229 39.972 38.460 0.473 0.000 1.221 94 Y HN 0.569 nan 8.280 nan 0.000 0.460 95 c N 3.303 121.930 118.600 0.045 0.000 2.401 95 c HA 0.619 5.200 4.570 0.019 0.000 0.365 95 c C -0.297 173.588 174.090 -0.341 0.000 1.250 95 c CA -0.322 55.687 56.329 -0.534 0.000 2.131 95 c CB -0.645 41.504 42.510 -0.602 0.000 2.445 95 c HN 0.991 nan 8.230 nan 0.000 0.550 96 N N 2.588 120.975 118.700 -0.521 0.000 2.425 96 N HA 0.562 5.314 4.740 0.019 0.000 0.289 96 N C -1.185 174.016 175.510 -0.514 0.000 1.074 96 N CA -0.580 52.012 53.050 -0.763 0.000 0.905 96 N CB 2.005 39.664 38.487 -1.380 0.000 1.586 96 N HN 0.681 nan 8.380 nan 0.000 0.490 97 V N 0.712 120.366 119.914 -0.432 0.000 2.459 97 V HA 0.699 4.831 4.120 0.019 0.000 0.295 97 V C -0.479 175.497 176.094 -0.198 0.000 1.029 97 V CA -0.617 61.518 62.300 -0.276 0.000 0.874 97 V CB 1.246 32.903 31.823 -0.277 0.000 0.985 97 V HN 0.626 nan 8.190 nan 0.000 0.438 98 K N 3.351 123.626 120.400 -0.208 0.000 2.183 98 K HA 0.539 4.870 4.320 0.019 0.000 0.274 98 K C -0.978 175.374 176.600 -0.413 0.000 1.009 98 K CA -0.090 56.041 56.287 -0.261 0.000 0.888 98 K CB 1.331 33.691 32.500 -0.234 0.000 1.078 98 K HN 0.985 nan 8.250 nan 0.000 0.459 99 D N 2.550 122.745 120.400 -0.341 0.000 2.461 99 D HA 0.194 4.845 4.640 0.019 0.000 0.240 99 D C -1.197 174.864 176.300 -0.400 0.000 1.094 99 D CA -0.497 53.334 54.000 -0.282 0.000 0.868 99 D CB 0.328 41.170 40.800 0.071 0.000 1.062 99 D HN 0.284 nan 8.370 nan 0.000 0.530 100 Y N 2.048 122.351 120.300 0.005 0.000 2.309 100 Y HA 0.499 5.061 4.550 0.020 0.000 0.327 100 Y C 1.279 176.935 175.900 -0.408 0.000 1.172 100 Y CA -0.712 57.323 58.100 -0.109 0.000 1.280 100 Y CB 1.455 39.925 38.460 0.016 0.000 1.234 100 Y HN 0.546 nan 8.280 nan 0.000 0.512 101 G N 1.335 109.894 108.800 -0.402 0.000 3.316 101 G HA2 0.148 4.119 3.960 0.019 0.000 0.445 101 G HA3 0.148 4.119 3.960 0.019 0.000 0.445 101 G C -0.023 174.490 174.900 -0.645 0.000 1.002 101 G CA -0.819 43.829 45.100 -0.752 0.000 0.818 101 G HN 1.243 nan 8.290 nan 0.000 0.404 102 A N 2.297 124.874 122.820 -0.406 0.000 2.550 102 A HA 0.350 4.682 4.320 0.019 0.000 0.273 102 A C 1.947 179.304 177.584 -0.379 0.000 1.017 102 A CA 1.034 52.868 52.037 -0.338 0.000 0.910 102 A CB -0.145 18.676 19.000 -0.298 0.000 0.891 102 A HN 2.298 nan 8.150 nan 0.000 0.507 103 V N 1.447 121.226 119.914 -0.225 0.000 3.284 103 V HA -0.183 3.949 4.120 0.019 0.000 0.273 103 V C 1.414 177.481 176.094 -0.045 0.000 1.178 103 V CA 2.004 64.227 62.300 -0.128 0.000 1.177 103 V CB -1.214 30.561 31.823 -0.080 0.000 0.793 103 V HN 0.718 nan 8.190 nan 0.000 0.536 104 L N -0.894 120.322 121.223 -0.011 0.000 2.515 104 L HA 0.356 4.708 4.340 0.019 0.000 0.223 104 L C 0.867 177.867 176.870 0.218 0.000 1.079 104 L CA 0.133 55.048 54.840 0.126 0.000 0.857 104 L CB -0.011 42.160 42.059 0.186 0.000 1.050 104 L HN 0.625 nan 8.230 nan 0.000 0.476 105 Y N -1.678 118.641 120.300 0.031 0.000 2.615 105 Y HA 0.653 5.214 4.550 0.018 0.000 0.341 105 Y C -1.150 174.781 175.900 0.051 0.000 1.089 105 Y CA -1.803 56.316 58.100 0.032 0.000 1.049 105 Y CB 0.797 39.246 38.460 -0.018 0.000 1.296 105 Y HN -0.062 nan 8.280 nan 0.000 0.470 106 E N 0.631 120.904 120.200 0.121 0.000 2.113 106 E HA 0.245 4.607 4.350 0.019 0.000 0.273 106 E C -1.896 174.722 176.600 0.029 0.000 0.924 106 E CA -0.854 55.537 56.400 -0.014 0.000 0.764 106 E CB 1.135 30.805 29.700 -0.050 0.000 1.104 106 E HN 0.589 nan 8.360 nan 0.000 0.406 107 Y N 2.422 122.639 120.300 -0.137 0.000 2.537 107 Y HA 0.142 4.702 4.550 0.018 0.000 0.339 107 Y C -0.334 175.437 175.900 -0.215 0.000 1.066 107 Y CA -0.086 57.925 58.100 -0.148 0.000 1.357 107 Y CB 0.492 38.862 38.460 -0.151 0.000 1.175 107 Y HN 0.527 nan 8.280 nan 0.000 0.525 108 D N 5.112 125.517 120.400 0.009 0.000 2.274 108 D HA 0.156 4.808 4.640 0.019 0.000 0.239 108 D C -1.301 174.908 176.300 -0.152 0.000 1.104 108 D CA -0.003 53.968 54.000 -0.048 0.000 0.840 108 D CB 0.269 41.128 40.800 0.100 0.000 1.100 108 D HN 0.401 nan 8.370 nan 0.000 0.477 109 Y N 1.579 121.759 120.300 -0.201 0.000 2.328 109 Y HA 0.405 4.965 4.550 0.017 0.000 0.337 109 Y C -0.167 175.476 175.900 -0.428 0.000 0.966 109 Y CA -0.886 57.106 58.100 -0.180 0.000 1.136 109 Y CB 1.068 39.413 38.460 -0.192 0.000 1.170 109 Y HN 0.287 nan 8.280 nan 0.000 0.470 110 W N 0.988 122.314 121.300 0.044 0.000 2.736 110 W HA 0.740 5.411 4.660 0.019 0.000 0.355 110 W C 0.127 176.659 176.519 0.022 0.000 1.102 110 W CA -0.981 56.352 57.345 -0.020 0.000 1.164 110 W CB 1.692 31.091 29.460 -0.103 0.000 1.422 110 W HN 0.630 nan 8.180 nan 0.000 0.572 111 G N 0.167 109.166 108.800 0.333 0.000 2.473 111 G HA2 0.239 4.210 3.960 0.019 0.000 0.321 111 G HA3 0.239 4.210 3.960 0.019 0.000 0.321 111 G C 0.052 175.176 174.900 0.372 0.000 1.200 111 G CA -0.454 44.805 45.100 0.266 0.000 0.963 111 G HN 0.462 nan 8.290 nan 0.000 0.483 112 Q N -0.094 119.871 119.800 0.275 0.000 2.170 112 Q HA 0.091 4.443 4.340 0.019 0.000 0.203 112 Q C 1.203 177.399 176.000 0.328 0.000 0.976 112 Q CA 1.355 57.321 55.803 0.271 0.000 0.858 112 Q CB 0.096 28.934 28.738 0.167 0.000 0.907 112 Q HN 1.240 nan 8.270 nan 0.000 0.433 113 G N 1.254 110.212 108.800 0.264 0.000 3.225 113 G HA2 -0.136 3.835 3.960 0.019 0.000 0.686 113 G HA3 -0.136 3.835 3.960 0.019 0.000 0.686 113 G C -0.383 174.552 174.900 0.058 0.000 1.105 113 G CA -0.242 44.882 45.100 0.039 0.000 0.831 113 G HN 0.102 nan 8.290 nan 0.000 0.578 114 T N 0.062 114.683 114.554 0.113 0.000 2.781 114 T HA 0.537 4.899 4.350 0.019 0.000 0.305 114 T C 0.281 175.033 174.700 0.087 0.000 1.001 114 T CA -0.577 61.585 62.100 0.103 0.000 0.950 114 T CB 1.776 70.716 68.868 0.120 0.000 0.955 114 T HN 0.986 nan 8.240 nan 0.000 0.471 115 Q N 2.842 122.673 119.800 0.052 0.000 2.330 115 Q HA 0.286 4.637 4.340 0.019 0.000 0.279 115 Q C -1.089 174.953 176.000 0.070 0.000 1.024 115 Q CA 0.018 55.855 55.803 0.057 0.000 0.900 115 Q CB 0.358 29.116 28.738 0.033 0.000 1.221 115 Q HN 0.626 nan 8.270 nan 0.000 0.396 116 V N 4.609 124.595 119.914 0.121 0.000 2.443 116 V HA 0.433 4.564 4.120 0.019 0.000 0.293 116 V C -0.767 175.382 176.094 0.092 0.000 1.021 116 V CA -0.659 61.696 62.300 0.092 0.000 0.848 116 V CB 1.855 33.735 31.823 0.096 0.000 0.998 116 V HN 0.930 nan 8.190 nan 0.000 0.424 117 T N 2.619 117.199 114.554 0.044 0.000 2.821 117 T HA 0.522 4.883 4.350 0.019 0.000 0.307 117 T C -0.330 174.387 174.700 0.028 0.000 1.034 117 T CA -0.562 61.561 62.100 0.038 0.000 0.953 117 T CB 1.375 70.255 68.868 0.020 0.000 0.968 117 T HN 0.235 nan 8.240 nan 0.000 0.462 118 V N 4.541 124.483 119.914 0.046 0.000 2.353 118 V HA 0.367 4.499 4.120 0.019 0.000 0.264 118 V C 0.787 176.898 176.094 0.028 0.000 1.049 118 V CA -0.518 61.806 62.300 0.040 0.000 0.896 118 V CB 0.337 32.201 31.823 0.067 0.000 1.025 118 V HN 1.089 nan 8.190 nan 0.000 0.475 119 S N 3.448 119.154 115.700 0.010 0.000 2.616 119 S HA 0.460 4.941 4.470 0.019 0.000 0.277 119 S C 0.282 174.871 174.600 -0.018 0.000 1.234 119 S CA -0.601 57.597 58.200 -0.004 0.000 1.028 119 S CB 1.729 64.921 63.200 -0.014 0.000 0.988 119 S HN 0.476 nan 8.310 nan 0.000 0.522 120 S N 0.786 116.436 115.700 -0.083 0.000 2.383 120 S HA 0.206 4.687 4.470 0.019 0.000 0.227 120 S C -0.522 173.676 174.600 -0.670 0.000 1.261 120 S CA -0.487 57.564 58.200 -0.249 0.000 1.262 120 S CB -0.766 62.370 63.200 -0.107 0.000 0.992 120 S HN 0.806 nan 8.310 nan 0.000 0.491 121 H N 3.214 122.056 119.070 -0.380 0.000 3.232 121 H HA 0.184 4.753 4.556 0.021 0.000 0.254 121 H C 0.638 175.829 175.328 -0.229 0.000 1.213 121 H CA 0.351 56.230 56.048 -0.281 0.000 1.503 121 H CB -0.142 29.548 29.762 -0.120 0.000 1.563 121 H HN 0.417 nan 8.280 nan 0.000 0.490 122 H N 0.000 118.959 119.070 -0.185 0.000 2.539 122 H HA 0.000 4.569 4.556 0.021 0.000 0.296 122 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 122 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496