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 2p49_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSQVQLVESG GGLVQAGGSL RLScAASGYA YTYIYMGWFR QAPGKEREGV DATA SEQUENCE AAMDSGGGGT LYADSVKGRF TISRDKGKNT VYLQMDSLKP EDTATYYcAA DATA SEQUENCE GGYELRDRTY GQWGQGTQVT VSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.915 174.900 0.025 0.000 0.946 -1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 0 S N -0.571 115.145 115.700 0.026 0.000 2.447 0 S HA 0.059 4.530 4.470 0.001 0.000 0.233 0 S C 0.834 175.460 174.600 0.044 0.000 1.006 0 S CA 0.565 58.783 58.200 0.031 0.000 0.957 0 S CB 0.145 63.361 63.200 0.027 0.000 0.773 0 S HN 0.312 nan 8.310 nan 0.000 0.507 1 Q N 1.364 121.193 119.800 0.047 0.000 2.245 1 Q HA 0.508 4.849 4.340 0.001 0.000 0.256 1 Q C -0.675 175.369 176.000 0.074 0.000 0.942 1 Q CA -0.600 55.238 55.803 0.058 0.000 0.896 1 Q CB 1.916 30.683 28.738 0.049 0.000 1.272 1 Q HN 0.153 nan 8.270 nan 0.000 0.442 2 V N 2.915 122.885 119.914 0.093 0.000 2.572 2 V HA 0.052 4.173 4.120 0.001 0.000 0.291 2 V C 0.230 176.374 176.094 0.084 0.000 1.039 2 V CA 0.168 62.537 62.300 0.116 0.000 1.055 2 V CB 0.397 32.308 31.823 0.148 0.000 0.969 2 V HN 0.601 nan 8.190 nan 0.000 0.482 3 Q N 4.245 124.092 119.800 0.079 0.000 2.304 3 Q HA 0.477 4.817 4.340 0.001 0.000 0.270 3 Q C -1.670 174.356 176.000 0.043 0.000 1.035 3 Q CA -0.981 54.855 55.803 0.056 0.000 0.781 3 Q CB 2.542 31.310 28.738 0.051 0.000 1.261 3 Q HN 0.466 nan 8.270 nan 0.000 0.444 4 L N 2.877 124.110 121.223 0.017 0.000 2.288 4 L HA 0.261 4.602 4.340 0.001 0.000 0.283 4 L C -0.468 176.400 176.870 -0.004 0.000 1.072 4 L CA -0.294 54.532 54.840 -0.022 0.000 0.862 4 L CB 1.196 43.199 42.059 -0.093 0.000 1.245 4 L HN 0.386 nan 8.230 nan 0.000 0.432 5 V N 3.398 123.315 119.914 0.006 0.000 2.405 5 V HA 0.196 4.316 4.120 0.001 0.000 0.264 5 V C 0.531 176.640 176.094 0.025 0.000 1.048 5 V CA -0.596 61.717 62.300 0.021 0.000 0.966 5 V CB 0.417 32.254 31.823 0.024 0.000 1.015 5 V HN 0.642 nan 8.190 nan 0.000 0.477 6 E N 3.377 123.611 120.200 0.057 0.000 2.216 6 E HA 0.655 5.005 4.350 0.001 0.000 0.279 6 E C -0.200 176.449 176.600 0.082 0.000 0.997 6 E CA -0.294 56.179 56.400 0.121 0.000 0.817 6 E CB 1.761 31.569 29.700 0.181 0.000 1.096 6 E HN 0.838 nan 8.360 nan 0.000 0.393 7 S N 1.049 116.788 115.700 0.066 0.000 2.671 7 S HA 0.887 5.357 4.470 0.001 0.000 0.277 7 S C 0.330 174.912 174.600 -0.028 0.000 1.165 7 S CA -0.356 57.852 58.200 0.014 0.000 0.822 7 S CB 1.697 64.899 63.200 0.003 0.000 1.150 7 S HN 0.892 nan 8.310 nan 0.000 0.479 8 G N -0.004 108.768 108.800 -0.048 0.000 2.542 8 G HA2 0.353 4.313 3.960 0.001 0.000 0.235 8 G HA3 0.353 4.313 3.960 0.001 0.000 0.235 8 G C 0.912 175.737 174.900 -0.125 0.000 1.286 8 G CA 0.498 45.544 45.100 -0.091 0.000 0.904 8 G HN 2.769 nan 8.290 nan 0.000 0.577 9 G N -1.571 107.111 108.800 -0.198 0.000 2.601 9 G HA2 0.422 4.383 3.960 0.001 0.000 0.252 9 G HA3 0.422 4.383 3.960 0.001 0.000 0.252 9 G C 1.195 176.010 174.900 -0.142 0.000 1.294 9 G CA 1.529 46.496 45.100 -0.222 0.000 0.912 9 G HN 3.363 nan 8.290 nan 0.000 0.574 10 G N -2.268 106.466 108.800 -0.111 0.000 2.472 10 G HA2 0.358 4.319 3.960 0.001 0.000 0.205 10 G HA3 0.358 4.319 3.960 0.001 0.000 0.205 10 G C -0.333 174.530 174.900 -0.062 0.000 1.270 10 G CA 0.323 45.382 45.100 -0.068 0.000 0.974 10 G HN 2.286 nan 8.290 nan 0.000 0.542 11 L N 0.109 121.307 121.223 -0.043 0.000 2.312 11 L HA 0.871 5.212 4.340 0.001 0.000 0.281 11 L C 0.277 177.124 176.870 -0.038 0.000 1.070 11 L CA -0.293 54.528 54.840 -0.031 0.000 0.805 11 L CB 1.344 43.391 42.059 -0.019 0.000 1.174 11 L HN 1.564 nan 8.230 nan 0.000 0.434 12 V N 4.305 124.199 119.914 -0.034 0.000 3.120 12 V HA 0.458 4.579 4.120 0.001 0.000 0.303 12 V C -0.918 175.164 176.094 -0.020 0.000 1.238 12 V CA -0.653 61.626 62.300 -0.035 0.000 1.008 12 V CB 2.535 34.325 31.823 -0.055 0.000 1.064 12 V HN 0.908 nan 8.190 nan 0.000 0.434 13 Q N 2.602 122.391 119.800 -0.017 0.000 2.354 13 Q HA 0.692 5.033 4.340 0.001 0.000 0.244 13 Q C 0.300 176.297 176.000 -0.005 0.000 0.969 13 Q CA 0.525 56.323 55.803 -0.009 0.000 0.885 13 Q CB 1.072 29.805 28.738 -0.008 0.000 1.241 13 Q HN 1.116 nan 8.270 nan 0.000 0.461 14 A N 1.107 123.929 122.820 0.002 0.000 2.540 14 A HA 0.401 4.721 4.320 0.001 0.000 0.239 14 A C 1.256 178.843 177.584 0.005 0.000 1.061 14 A CA 0.678 52.721 52.037 0.009 0.000 0.758 14 A CB -0.786 18.221 19.000 0.011 0.000 0.991 14 A HN 1.082 nan 8.150 nan 0.000 0.502 15 G N 1.256 110.062 108.800 0.009 0.000 2.217 15 G HA2 -0.019 3.941 3.960 0.001 0.000 0.246 15 G HA3 -0.019 3.941 3.960 0.001 0.000 0.246 15 G C 0.967 175.866 174.900 -0.001 0.000 0.990 15 G CA 0.594 45.697 45.100 0.005 0.000 0.627 15 G HN 1.916 nan 8.290 nan 0.000 0.522 16 G N -0.540 108.255 108.800 -0.007 0.000 2.525 16 G HA2 0.641 4.601 3.960 0.001 0.000 0.287 16 G HA3 0.641 4.601 3.960 0.001 0.000 0.287 16 G C -0.131 174.749 174.900 -0.032 0.000 1.350 16 G CA 0.634 45.721 45.100 -0.021 0.000 1.039 16 G HN 0.978 nan 8.290 nan 0.000 0.513 17 S N -1.352 114.315 115.700 -0.054 0.000 2.548 17 S HA 0.727 5.198 4.470 0.001 0.000 0.286 17 S C -0.802 173.728 174.600 -0.117 0.000 1.098 17 S CA -0.389 57.761 58.200 -0.083 0.000 0.930 17 S CB 1.647 64.806 63.200 -0.068 0.000 1.070 17 S HN 0.466 nan 8.310 nan 0.000 0.480 18 L N 1.306 122.420 121.223 -0.181 0.000 2.409 18 L HA 0.645 4.986 4.340 0.001 0.000 0.255 18 L C -0.518 176.201 176.870 -0.253 0.000 1.027 18 L CA -0.792 53.922 54.840 -0.210 0.000 0.834 18 L CB 2.359 44.256 42.059 -0.270 0.000 1.426 18 L HN 0.477 nan 8.230 nan 0.000 0.411 19 R N 1.135 121.504 120.500 -0.218 0.000 2.670 19 R HA 0.736 5.076 4.340 0.001 0.000 0.289 19 R C -1.718 174.412 176.300 -0.283 0.000 0.965 19 R CA -0.621 55.348 56.100 -0.217 0.000 0.899 19 R CB 1.708 31.964 30.300 -0.072 0.000 1.173 19 R HN 0.523 nan 8.270 nan 0.000 0.456 20 L N 2.099 123.065 121.223 -0.428 0.000 2.317 20 L HA 0.480 4.820 4.340 0.001 0.000 0.281 20 L C -0.503 176.184 176.870 -0.306 0.000 1.024 20 L CA -0.489 54.034 54.840 -0.528 0.000 0.810 20 L CB 2.230 43.574 42.059 -1.192 0.000 1.240 20 L HN 0.635 nan 8.230 nan 0.000 0.427 21 S N 1.127 116.738 115.700 -0.149 0.000 2.536 21 S HA 0.576 5.046 4.470 0.001 0.000 0.298 21 S C -1.306 173.314 174.600 0.034 0.000 1.083 21 S CA -0.581 57.420 58.200 -0.331 0.000 0.995 21 S CB 2.014 64.906 63.200 -0.513 0.000 1.058 21 S HN 0.680 nan 8.310 nan 0.000 0.488 22 c N 2.753 121.318 118.600 -0.058 0.000 2.535 22 c HA 0.867 5.437 4.570 0.001 0.000 0.319 22 c C -0.757 173.274 174.090 -0.098 0.000 1.171 22 c CA -0.230 56.069 56.329 -0.050 0.000 1.394 22 c CB -0.209 42.174 42.510 -0.212 0.000 1.990 22 c HN 1.001 nan 8.230 nan 0.000 0.466 23 A N 4.399 127.191 122.820 -0.047 0.000 2.335 23 A HA 0.848 5.169 4.320 0.001 0.000 0.304 23 A C -0.165 177.435 177.584 0.028 0.000 1.118 23 A CA 0.046 52.088 52.037 0.007 0.000 0.757 23 A CB 1.035 20.051 19.000 0.028 0.000 1.188 23 A HN 1.924 nan 8.150 nan 0.000 0.460 24 A N 2.190 125.050 122.820 0.067 0.000 2.363 24 A HA 0.693 5.014 4.320 0.001 0.000 0.270 24 A C 0.643 178.298 177.584 0.119 0.000 1.121 24 A CA 0.354 52.459 52.037 0.113 0.000 0.800 24 A CB 0.045 19.187 19.000 0.236 0.000 1.052 24 A HN 1.926 nan 8.150 nan 0.000 0.493 25 S N 0.796 116.559 115.700 0.106 0.000 2.634 25 S HA 0.770 5.240 4.470 0.001 0.000 0.296 25 S C 0.646 175.311 174.600 0.108 0.000 1.104 25 S CA 0.028 58.281 58.200 0.088 0.000 0.920 25 S CB 1.478 64.712 63.200 0.056 0.000 1.111 25 S HN 2.538 nan 8.310 nan 0.000 0.493 26 G N -0.318 108.529 108.800 0.078 0.000 2.176 26 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 26 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 26 G C -0.402 174.574 174.900 0.127 0.000 0.979 26 G CA 0.477 45.625 45.100 0.079 0.000 0.641 26 G HN 1.231 nan 8.290 nan 0.000 0.530 27 Y N 0.802 121.086 120.300 -0.026 0.000 2.328 27 Y HA 0.652 5.203 4.550 0.001 0.000 0.337 27 Y C 0.949 176.722 175.900 -0.212 0.000 0.966 27 Y CA -0.525 57.513 58.100 -0.104 0.000 1.136 27 Y CB 1.548 39.918 38.460 -0.150 0.000 1.170 27 Y HN 0.286 nan 8.280 nan 0.000 0.470 28 A N 5.064 127.373 122.820 -0.852 0.000 2.169 28 A HA 0.111 4.432 4.320 0.001 0.000 0.212 28 A C -0.402 176.420 177.584 -1.270 0.000 1.153 28 A CA 0.849 52.319 52.037 -0.946 0.000 0.756 28 A CB -0.422 17.961 19.000 -1.029 0.000 0.813 28 A HN 0.703 nan 8.150 nan 0.000 0.471 29 Y N -1.380 118.262 120.300 -1.096 0.000 2.782 29 Y HA 0.532 5.083 4.550 0.001 0.000 0.329 29 Y C 0.584 176.235 175.900 -0.415 0.000 1.192 29 Y CA -1.081 56.618 58.100 -0.668 0.000 1.216 29 Y CB 0.270 38.395 38.460 -0.559 0.000 1.447 29 Y HN -0.177 nan 8.280 nan 0.000 0.616 30 T N 0.877 115.465 114.554 0.056 0.000 2.771 30 T HA 0.321 4.671 4.350 0.001 0.000 0.281 30 T C -1.303 173.511 174.700 0.189 0.000 0.982 30 T CA -0.542 61.621 62.100 0.106 0.000 0.978 30 T CB -0.232 68.686 68.868 0.084 0.000 0.930 30 T HN 0.175 nan 8.240 nan 0.000 0.447 31 Y N 2.934 123.400 120.300 0.277 0.000 2.465 31 Y HA 0.157 4.707 4.550 0.001 0.000 0.331 31 Y C 1.619 177.573 175.900 0.091 0.000 1.102 31 Y CA -0.627 57.559 58.100 0.142 0.000 1.358 31 Y CB -0.122 38.370 38.460 0.054 0.000 1.213 31 Y HN 0.622 nan 8.280 nan 0.000 0.525 32 I N 1.891 122.600 120.570 0.231 0.000 2.163 32 I HA -0.259 3.911 4.170 0.001 0.000 0.240 32 I C 0.059 176.210 176.117 0.057 0.000 1.081 32 I CA 1.245 62.614 61.300 0.116 0.000 1.353 32 I CB -0.120 37.947 38.000 0.113 0.000 1.054 32 I HN 0.441 nan 8.210 nan 0.000 0.407 33 Y N 0.426 120.788 120.300 0.105 0.000 2.377 33 Y HA 0.575 5.126 4.550 0.001 0.000 0.339 33 Y C 0.014 175.999 175.900 0.141 0.000 1.011 33 Y CA -0.537 57.628 58.100 0.108 0.000 1.093 33 Y CB 1.374 39.885 38.460 0.086 0.000 1.201 33 Y HN -0.103 nan 8.280 nan 0.000 0.455 34 M N 2.154 121.944 119.600 0.316 0.000 2.619 34 M HA 0.776 5.256 4.480 0.001 0.000 0.297 34 M C -0.179 176.189 176.300 0.113 0.000 1.229 34 M CA -0.713 54.683 55.300 0.161 0.000 0.860 34 M CB 2.787 35.397 32.600 0.017 0.000 1.741 34 M HN 0.790 nan 8.290 nan 0.000 0.462 35 G N 0.302 109.014 108.800 -0.147 0.000 2.606 35 G HA2 0.648 4.609 3.960 0.001 0.000 0.300 35 G HA3 0.648 4.609 3.960 0.001 0.000 0.300 35 G C -2.828 171.833 174.900 -0.398 0.000 1.360 35 G CA -0.655 44.332 45.100 -0.188 0.000 0.783 35 G HN 0.689 nan 8.290 nan 0.000 0.484 36 W N -0.282 120.947 121.300 -0.119 0.000 2.587 36 W HA 0.735 5.396 4.660 0.001 0.000 0.324 36 W C -0.953 175.473 176.519 -0.154 0.000 1.040 36 W CA -0.562 56.793 57.345 0.018 0.000 1.222 36 W CB 1.970 31.499 29.460 0.115 0.000 1.381 36 W HN 0.317 nan 8.180 nan 0.000 0.483 37 F N 2.376 122.524 119.950 0.330 0.000 2.557 37 F HA 0.699 5.226 4.527 0.001 0.000 0.336 37 F C 0.435 176.390 175.800 0.259 0.000 1.058 37 F CA -1.243 56.920 58.000 0.272 0.000 0.988 37 F CB 1.694 40.889 39.000 0.326 0.000 1.275 37 F HN 0.228 nan 8.300 nan 0.000 0.488 38 R N 0.758 121.401 120.500 0.238 0.000 2.739 38 R HA 0.582 4.922 4.340 0.001 0.000 0.271 38 R C -1.926 174.423 176.300 0.082 0.000 1.010 38 R CA -1.074 54.997 56.100 -0.049 0.000 0.897 38 R CB 2.042 31.900 30.300 -0.737 0.000 1.236 38 R HN 0.689 nan 8.270 nan 0.000 0.466 39 Q N 1.925 121.782 119.800 0.095 0.000 2.347 39 Q HA 0.524 4.865 4.340 0.001 0.000 0.265 39 Q C -1.330 174.687 176.000 0.029 0.000 1.024 39 Q CA -0.490 55.366 55.803 0.088 0.000 0.731 39 Q CB 2.002 30.834 28.738 0.158 0.000 1.245 39 Q HN 0.789 nan 8.270 nan 0.000 0.472 40 A N 4.759 127.583 122.820 0.006 0.000 2.322 40 A HA 0.613 4.934 4.320 0.001 0.000 0.269 40 A C -2.352 175.247 177.584 0.024 0.000 1.094 40 A CA -1.405 50.641 52.037 0.015 0.000 0.807 40 A CB 0.022 19.031 19.000 0.015 0.000 1.047 40 A HN 0.616 nan 8.150 nan 0.000 0.487 41 P HA 0.224 nan 4.420 nan 0.000 0.262 41 P C 0.931 178.242 177.300 0.018 0.000 1.182 41 P CA 2.021 65.135 63.100 0.023 0.000 0.761 41 P CB 0.482 32.197 31.700 0.024 0.000 0.795 42 G N 1.159 109.968 108.800 0.013 0.000 2.159 42 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 42 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 42 G C 0.015 174.920 174.900 0.008 0.000 0.977 42 G CA -0.059 45.047 45.100 0.009 0.000 0.652 42 G HN 0.526 nan 8.290 nan 0.000 0.531 43 K N 0.301 120.707 120.400 0.010 0.000 2.477 43 K HA 0.481 4.802 4.320 0.001 0.000 0.255 43 K C 0.074 176.678 176.600 0.007 0.000 0.952 43 K CA -0.798 55.494 56.287 0.009 0.000 0.826 43 K CB 1.661 34.168 32.500 0.012 0.000 1.331 43 K HN 0.374 nan 8.250 nan 0.000 0.437 44 E N 1.295 121.498 120.200 0.005 0.000 2.392 44 E HA 0.097 4.447 4.350 0.001 0.000 0.259 44 E C 0.121 176.729 176.600 0.014 0.000 1.108 44 E CA -0.372 56.028 56.400 -0.000 0.000 0.916 44 E CB 0.885 30.585 29.700 -0.001 0.000 0.989 44 E HN 0.230 nan 8.360 nan 0.000 0.432 45 R N 1.661 122.163 120.500 0.003 0.000 2.640 45 R HA -0.055 4.286 4.340 0.001 0.000 0.270 45 R C -0.281 176.085 176.300 0.109 0.000 1.024 45 R CA 0.558 56.684 56.100 0.044 0.000 1.085 45 R CB 0.365 30.637 30.300 -0.047 0.000 0.963 45 R HN 0.628 nan 8.270 nan 0.000 0.426 46 E N 2.127 122.433 120.200 0.176 0.000 2.356 46 E HA 0.368 4.719 4.350 0.001 0.000 0.275 46 E C -0.906 175.809 176.600 0.191 0.000 0.904 46 E CA -1.246 55.257 56.400 0.173 0.000 0.757 46 E CB 1.437 31.179 29.700 0.070 0.000 1.232 46 E HN 0.651 nan 8.360 nan 0.000 0.442 47 G N 0.951 109.772 108.800 0.035 0.000 2.378 47 G HA2 0.309 4.269 3.960 0.001 0.000 0.255 47 G HA3 0.309 4.269 3.960 0.001 0.000 0.255 47 G C 0.334 175.068 174.900 -0.278 0.000 1.270 47 G CA -0.413 44.350 45.100 -0.563 0.000 0.876 47 G HN 0.339 nan 8.290 nan 0.000 0.521 48 V N 2.140 121.902 119.914 -0.253 0.000 2.690 48 V HA 0.529 4.650 4.120 0.001 0.000 0.240 48 V C 1.301 177.444 176.094 0.082 0.000 1.078 48 V CA 1.615 63.937 62.300 0.037 0.000 1.102 48 V CB -0.263 31.710 31.823 0.250 0.000 0.800 48 V HN 1.054 nan 8.190 nan 0.000 0.479 49 A N -0.775 122.045 122.820 -0.000 0.000 2.589 49 A HA 0.900 5.220 4.320 0.001 0.000 0.296 49 A C -1.083 176.440 177.584 -0.102 0.000 1.062 49 A CA 0.169 52.172 52.037 -0.057 0.000 0.686 49 A CB 1.566 20.645 19.000 0.132 0.000 1.282 49 A HN 0.799 nan 8.150 nan 0.000 0.404 50 A N 1.271 124.011 122.820 -0.132 0.000 2.572 50 A HA 0.927 5.248 4.320 0.001 0.000 0.295 50 A C -0.879 176.790 177.584 0.141 0.000 1.072 50 A CA -0.131 51.935 52.037 0.047 0.000 0.691 50 A CB 1.583 20.614 19.000 0.051 0.000 1.291 50 A HN 1.993 nan 8.150 nan 0.000 0.404 51 M N 1.811 121.550 119.600 0.231 0.000 2.413 51 M HA 0.436 4.917 4.480 0.001 0.000 0.287 51 M C -1.771 174.381 176.300 -0.247 0.000 1.186 51 M CA -0.516 54.800 55.300 0.027 0.000 0.927 51 M CB 1.943 34.552 32.600 0.015 0.000 1.715 51 M HN 0.989 nan 8.290 nan 0.000 0.478 52 D N 1.643 121.715 120.400 -0.546 0.000 2.411 52 D HA 0.269 4.910 4.640 0.001 0.000 0.251 52 D C 0.769 176.934 176.300 -0.224 0.000 1.201 52 D CA 0.027 53.647 54.000 -0.634 0.000 0.996 52 D CB 0.873 41.243 40.800 -0.717 0.000 1.101 52 D HN 0.613 nan 8.370 nan 0.000 0.504 53 S N -1.094 114.524 115.700 -0.137 0.000 2.481 53 S HA 0.018 4.489 4.470 0.001 0.000 0.231 53 S C 1.890 176.475 174.600 -0.024 0.000 0.996 53 S CA 0.349 58.531 58.200 -0.030 0.000 0.942 53 S CB -0.760 62.449 63.200 0.015 0.000 0.768 53 S HN 0.689 nan 8.310 nan 0.000 0.520 54 G N 0.396 109.168 108.800 -0.047 0.000 2.920 54 G HA2 0.423 4.384 3.960 0.001 0.000 0.208 54 G HA3 0.423 4.384 3.960 0.001 0.000 0.208 54 G C 1.051 175.939 174.900 -0.021 0.000 1.159 54 G CA 0.007 45.092 45.100 -0.025 0.000 0.784 54 G HN 1.302 nan 8.290 nan 0.000 0.535 55 G N -1.589 107.193 108.800 -0.031 0.000 2.157 55 G HA2 0.036 3.997 3.960 0.001 0.000 0.248 55 G HA3 0.036 3.997 3.960 0.001 0.000 0.248 55 G C 0.648 175.539 174.900 -0.016 0.000 0.979 55 G CA 0.259 45.353 45.100 -0.010 0.000 0.650 55 G HN 1.084 nan 8.290 nan 0.000 0.529 56 G N -1.874 106.899 108.800 -0.045 0.000 2.971 56 G HA2 0.653 4.613 3.960 0.001 0.000 0.235 56 G HA3 0.653 4.613 3.960 0.001 0.000 0.235 56 G C 1.269 176.134 174.900 -0.057 0.000 1.351 56 G CA 0.635 45.717 45.100 -0.030 0.000 1.039 56 G HN 1.821 nan 8.290 nan 0.000 0.563 57 G N -1.063 107.733 108.800 -0.007 0.000 2.283 57 G HA2 -0.201 3.759 3.960 0.001 0.000 0.280 57 G HA3 -0.201 3.759 3.960 0.001 0.000 0.280 57 G C 0.419 175.373 174.900 0.089 0.000 1.029 57 G CA 0.752 45.888 45.100 0.059 0.000 0.840 57 G HN 0.926 nan 8.290 nan 0.000 0.505 58 T N 0.369 114.937 114.554 0.023 0.000 2.814 58 T HA 0.557 4.908 4.350 0.001 0.000 0.297 58 T C 0.447 175.088 174.700 -0.097 0.000 0.956 58 T CA 0.230 62.301 62.100 -0.048 0.000 1.123 58 T CB 1.271 70.113 68.868 -0.043 0.000 0.902 58 T HN 0.370 nan 8.240 nan 0.000 0.528 59 L N 3.261 124.350 121.223 -0.224 0.000 2.422 59 L HA 0.588 4.929 4.340 0.001 0.000 0.264 59 L C -1.294 175.353 176.870 -0.370 0.000 0.984 59 L CA -1.103 53.625 54.840 -0.187 0.000 0.819 59 L CB 1.829 43.822 42.059 -0.110 0.000 1.330 59 L HN 0.596 nan 8.230 nan 0.000 0.410 60 Y N 0.672 120.977 120.300 0.010 0.000 2.499 60 Y HA 0.653 5.203 4.550 0.001 0.000 0.347 60 Y C 0.477 176.359 175.900 -0.031 0.000 0.987 60 Y CA -0.857 57.243 58.100 0.000 0.000 1.044 60 Y CB 2.059 40.522 38.460 0.006 0.000 1.245 60 Y HN 0.619 nan 8.280 nan 0.000 0.461 61 A N 1.252 124.142 122.820 0.115 0.000 2.531 61 A HA -0.025 4.296 4.320 0.001 0.000 0.236 61 A C 1.203 178.802 177.584 0.025 0.000 1.062 61 A CA 0.496 52.556 52.037 0.039 0.000 0.760 61 A CB -0.083 18.920 19.000 0.006 0.000 0.995 61 A HN 1.017 nan 8.150 nan 0.000 0.501 62 D N 1.472 121.873 120.400 0.003 0.000 2.158 62 D HA -0.202 4.439 4.640 0.001 0.000 0.197 62 D C 2.037 178.299 176.300 -0.063 0.000 0.995 62 D CA 2.302 56.292 54.000 -0.017 0.000 0.846 62 D CB 0.060 40.852 40.800 -0.013 0.000 0.941 62 D HN 0.628 nan 8.370 nan 0.000 0.456 63 S N -0.757 114.895 115.700 -0.080 0.000 2.474 63 S HA -0.122 4.349 4.470 0.001 0.000 0.235 63 S C 1.899 176.362 174.600 -0.229 0.000 0.997 63 S CA 1.007 59.135 58.200 -0.121 0.000 0.949 63 S CB -0.111 63.030 63.200 -0.098 0.000 0.766 63 S HN 0.342 nan 8.310 nan 0.000 0.517 64 V N -2.467 117.271 119.914 -0.293 0.000 3.528 64 V HA 0.422 4.542 4.120 0.001 0.000 0.294 64 V C 0.468 176.314 176.094 -0.413 0.000 1.404 64 V CA -0.559 61.399 62.300 -0.570 0.000 1.065 64 V CB -0.663 30.592 31.823 -0.948 0.000 0.904 64 V HN 0.295 nan 8.190 nan 0.000 0.435 65 K N 1.439 121.679 120.400 -0.267 0.000 2.484 65 K HA 0.355 4.676 4.320 0.001 0.000 0.280 65 K C 1.344 177.788 176.600 -0.261 0.000 1.013 65 K CA 1.264 57.370 56.287 -0.302 0.000 1.029 65 K CB 0.133 32.554 32.500 -0.132 0.000 0.902 65 K HN 0.837 nan 8.250 nan 0.000 0.481 66 G N 3.816 112.441 108.800 -0.293 0.000 2.205 66 G HA2 -0.303 3.658 3.960 0.001 0.000 0.261 66 G HA3 -0.303 3.658 3.960 0.001 0.000 0.261 66 G C 0.865 175.690 174.900 -0.125 0.000 0.980 66 G CA 0.522 45.520 45.100 -0.171 0.000 0.632 66 G HN 0.737 nan 8.290 nan 0.000 0.533 67 R N -1.443 118.978 120.500 -0.132 0.000 2.225 67 R HA 0.368 4.709 4.340 0.001 0.000 0.194 67 R C 0.192 176.635 176.300 0.237 0.000 0.949 67 R CA 0.241 56.351 56.100 0.016 0.000 1.088 67 R CB 0.356 30.645 30.300 -0.020 0.000 1.106 67 R HN 0.251 nan 8.270 nan 0.000 0.566 68 F N 0.977 120.831 119.950 -0.160 0.000 2.458 68 F HA 0.413 4.940 4.527 0.001 0.000 0.330 68 F C 0.187 175.920 175.800 -0.111 0.000 1.082 68 F CA -1.122 56.821 58.000 -0.095 0.000 0.995 68 F CB 1.899 40.897 39.000 -0.003 0.000 1.170 68 F HN -0.291 nan 8.300 nan 0.000 0.478 69 T N 4.285 118.956 114.554 0.196 0.000 2.840 69 T HA 0.478 4.829 4.350 0.001 0.000 0.287 69 T C -0.448 174.426 174.700 0.291 0.000 0.991 69 T CA -0.397 61.847 62.100 0.240 0.000 0.964 69 T CB 1.548 70.487 68.868 0.118 0.000 0.954 69 T HN 0.489 nan 8.240 nan 0.000 0.438 70 I N 3.446 124.257 120.570 0.403 0.000 2.499 70 I HA 0.658 4.829 4.170 0.001 0.000 0.296 70 I C -0.163 176.079 176.117 0.209 0.000 0.992 70 I CA -0.024 61.441 61.300 0.275 0.000 1.297 70 I CB 0.850 38.976 38.000 0.211 0.000 1.410 70 I HN 0.779 nan 8.210 nan 0.000 0.507 71 S N 6.212 122.039 115.700 0.212 0.000 2.556 71 S HA 0.571 5.041 4.470 0.001 0.000 0.271 71 S C -0.305 174.412 174.600 0.195 0.000 1.135 71 S CA -0.938 57.356 58.200 0.156 0.000 0.858 71 S CB 2.107 65.362 63.200 0.091 0.000 1.114 71 S HN 0.764 nan 8.310 nan 0.000 0.468 72 R N 0.203 120.784 120.500 0.135 0.000 2.600 72 R HA 0.175 4.515 4.340 0.001 0.000 0.392 72 R C -0.175 176.184 176.300 0.099 0.000 1.032 72 R CA 0.123 56.309 56.100 0.143 0.000 1.139 72 R CB 0.259 30.620 30.300 0.102 0.000 1.400 72 R HN 0.827 nan 8.270 nan 0.000 0.566 73 D N 0.294 120.727 120.400 0.055 0.000 2.328 73 D HA -0.055 4.586 4.640 0.001 0.000 0.226 73 D C 0.606 176.910 176.300 0.007 0.000 1.066 73 D CA 0.236 54.250 54.000 0.023 0.000 0.861 73 D CB 0.261 41.062 40.800 0.001 0.000 0.912 73 D HN 0.046 nan 8.370 nan 0.000 0.521 74 K N 0.181 120.594 120.400 0.022 0.000 2.514 74 K HA 0.457 4.778 4.320 0.001 0.000 0.207 74 K C 0.110 176.767 176.600 0.095 0.000 1.035 74 K CA -0.145 56.135 56.287 -0.011 0.000 1.113 74 K CB 1.343 33.701 32.500 -0.237 0.000 0.846 74 K HN 0.218 nan 8.250 nan 0.000 0.491 75 G N 1.469 110.331 108.800 0.102 0.000 2.307 75 G HA2 -0.094 3.867 3.960 0.001 0.000 0.348 75 G HA3 -0.094 3.867 3.960 0.001 0.000 0.348 75 G C -1.621 173.342 174.900 0.105 0.000 1.603 75 G CA -1.094 44.069 45.100 0.105 0.000 0.961 75 G HN 0.062 nan 8.290 nan 0.000 0.686 76 K N 1.151 121.597 120.400 0.078 0.000 2.484 76 K HA 0.159 4.480 4.320 0.001 0.000 0.280 76 K C 0.810 177.473 176.600 0.106 0.000 1.013 76 K CA 0.399 56.731 56.287 0.075 0.000 1.029 76 K CB 0.030 32.555 32.500 0.042 0.000 0.902 76 K HN 0.585 nan 8.250 nan 0.000 0.481 77 N N 1.848 120.630 118.700 0.136 0.000 2.716 77 N HA -0.176 4.564 4.740 0.001 0.000 0.250 77 N C -0.913 174.684 175.510 0.146 0.000 1.033 77 N CA 1.644 54.807 53.050 0.190 0.000 0.727 77 N CB -1.464 37.184 38.487 0.268 0.000 0.950 77 N HN 0.830 nan 8.380 nan 0.000 0.541 78 T N -3.861 110.779 114.554 0.144 0.000 2.885 78 T HA 0.741 5.091 4.350 0.001 0.000 0.285 78 T C -0.129 174.679 174.700 0.179 0.000 1.019 78 T CA -0.818 61.370 62.100 0.147 0.000 1.010 78 T CB 2.950 71.964 68.868 0.243 0.000 1.022 78 T HN 0.016 nan 8.240 nan 0.000 0.466 79 V N 3.000 123.001 119.914 0.145 0.000 2.777 79 V HA 0.633 4.753 4.120 0.001 0.000 0.306 79 V C -2.107 174.215 176.094 0.379 0.000 1.112 79 V CA -0.846 61.606 62.300 0.254 0.000 0.917 79 V CB 1.636 33.521 31.823 0.103 0.000 1.018 79 V HN 1.013 nan 8.190 nan 0.000 0.426 80 Y N 5.300 125.798 120.300 0.330 0.000 2.524 80 Y HA 0.777 5.327 4.550 0.001 0.000 0.344 80 Y C -0.460 175.531 175.900 0.152 0.000 1.012 80 Y CA -0.914 57.337 58.100 0.252 0.000 1.068 80 Y CB 2.349 40.874 38.460 0.108 0.000 1.249 80 Y HN 0.571 nan 8.280 nan 0.000 0.468 81 L N 3.206 124.428 121.223 -0.001 0.000 2.415 81 L HA 0.428 4.769 4.340 0.001 0.000 0.268 81 L C -1.036 175.675 176.870 -0.264 0.000 0.984 81 L CA -0.643 54.065 54.840 -0.220 0.000 0.853 81 L CB 1.331 42.964 42.059 -0.710 0.000 1.215 81 L HN 0.600 nan 8.230 nan 0.000 0.419 82 Q N 4.793 124.516 119.800 -0.129 0.000 2.295 82 Q HA 0.516 4.857 4.340 0.001 0.000 0.259 82 Q C -1.266 174.563 176.000 -0.285 0.000 0.976 82 Q CA 0.562 56.266 55.803 -0.165 0.000 0.923 82 Q CB 0.944 29.645 28.738 -0.060 0.000 1.185 82 Q HN 0.651 nan 8.270 nan 0.000 0.410 83 M N 4.154 123.499 119.600 -0.425 0.000 2.043 83 M HA 0.374 4.855 4.480 0.001 0.000 0.322 83 M C -1.127 175.042 176.300 -0.219 0.000 0.962 83 M CA -0.685 54.233 55.300 -0.637 0.000 0.927 83 M CB 1.386 33.331 32.600 -1.093 0.000 1.466 83 M HN 0.526 nan 8.290 nan 0.000 0.412 84 D N 0.940 121.343 120.400 0.006 0.000 2.326 84 D HA 0.381 5.021 4.640 0.001 0.000 0.248 84 D C 0.177 176.535 176.300 0.095 0.000 1.001 84 D CA -0.114 53.905 54.000 0.031 0.000 0.961 84 D CB 1.721 42.535 40.800 0.023 0.000 1.183 84 D HN 0.608 nan 8.370 nan 0.000 0.502 85 S N -0.360 115.369 115.700 0.048 0.000 3.614 85 S HA -0.202 4.269 4.470 0.001 0.000 0.360 85 S C 0.430 175.076 174.600 0.078 0.000 1.023 85 S CA 0.016 58.244 58.200 0.047 0.000 1.114 85 S CB -1.550 61.669 63.200 0.032 0.000 0.907 85 S HN 0.348 nan 8.310 nan 0.000 0.470 86 L N 0.714 121.986 121.223 0.081 0.000 2.485 86 L HA 0.170 4.511 4.340 0.001 0.000 0.275 86 L C 0.810 177.723 176.870 0.071 0.000 1.207 86 L CA 0.749 55.653 54.840 0.108 0.000 0.855 86 L CB 0.348 42.439 42.059 0.052 0.000 1.114 86 L HN 0.233 nan 8.230 nan 0.000 0.485 87 K N 3.395 123.845 120.400 0.083 0.000 2.328 87 K HA 0.340 4.661 4.320 0.001 0.000 0.246 87 K C -1.890 174.745 176.600 0.058 0.000 0.955 87 K CA -1.691 54.627 56.287 0.051 0.000 0.817 87 K CB 1.760 34.281 32.500 0.034 0.000 1.208 87 K HN 0.128 nan 8.250 nan 0.000 0.432 88 P HA -0.263 nan 4.420 nan 0.000 0.216 88 P C 0.773 178.104 177.300 0.053 0.000 1.150 88 P CA 1.320 64.445 63.100 0.041 0.000 0.843 88 P CB 0.204 31.921 31.700 0.027 0.000 0.787 89 E N -0.709 119.520 120.200 0.048 0.000 2.478 89 E HA -0.149 4.201 4.350 0.001 0.000 0.198 89 E C 0.573 177.223 176.600 0.083 0.000 1.046 89 E CA 0.894 57.324 56.400 0.050 0.000 0.870 89 E CB -0.828 28.888 29.700 0.028 0.000 0.818 89 E HN 0.297 nan 8.360 nan 0.000 0.527 90 D N 1.608 122.084 120.400 0.128 0.000 2.363 90 D HA -0.016 4.624 4.640 0.001 0.000 0.220 90 D C 0.002 176.465 176.300 0.272 0.000 0.994 90 D CA 0.442 54.586 54.000 0.240 0.000 0.890 90 D CB -0.051 40.944 40.800 0.324 0.000 0.906 90 D HN 0.066 nan 8.370 nan 0.000 0.530 91 T N 1.465 116.119 114.554 0.168 0.000 2.871 91 T HA 0.369 4.719 4.350 0.001 0.000 0.296 91 T C 0.259 175.049 174.700 0.150 0.000 0.998 91 T CA 0.166 62.356 62.100 0.151 0.000 1.162 91 T CB 0.726 69.645 68.868 0.085 0.000 0.947 91 T HN 0.186 nan 8.240 nan 0.000 0.536 92 A N 3.149 126.083 122.820 0.189 0.000 2.522 92 A HA 0.563 4.883 4.320 0.001 0.000 0.294 92 A C -0.296 177.357 177.584 0.115 0.000 1.001 92 A CA -1.053 51.031 52.037 0.080 0.000 0.642 92 A CB 0.662 19.592 19.000 -0.116 0.000 1.326 92 A HN 0.557 nan 8.150 nan 0.000 0.435 93 T N 1.775 116.335 114.554 0.010 0.000 2.761 93 T HA 0.521 4.872 4.350 0.001 0.000 0.296 93 T C -0.956 173.634 174.700 -0.183 0.000 0.934 93 T CA 0.790 62.844 62.100 -0.076 0.000 1.091 93 T CB -0.305 68.464 68.868 -0.164 0.000 0.896 93 T HN 0.327 nan 8.240 nan 0.000 0.515 94 Y N 2.184 122.386 120.300 -0.162 0.000 2.342 94 Y HA 0.481 5.032 4.550 0.001 0.000 0.334 94 Y C -0.361 175.562 175.900 0.040 0.000 1.067 94 Y CA -0.989 57.153 58.100 0.069 0.000 1.128 94 Y CB 1.036 39.552 38.460 0.094 0.000 1.200 94 Y HN 0.569 nan 8.280 nan 0.000 0.464 95 Y N 1.334 121.976 120.300 0.570 0.000 2.391 95 Y HA 0.393 4.944 4.550 0.001 0.000 0.341 95 Y C -0.042 175.959 175.900 0.169 0.000 0.965 95 Y CA -1.102 57.243 58.100 0.409 0.000 1.067 95 Y CB 1.369 40.095 38.460 0.444 0.000 1.199 95 Y HN 0.649 nan 8.280 nan 0.000 0.450 96 c N 3.212 121.695 118.600 -0.195 0.000 2.605 96 c HA 0.867 5.438 4.570 0.001 0.000 0.404 96 c C 0.255 174.052 174.090 -0.490 0.000 1.284 96 c CA -0.072 55.766 56.329 -0.819 0.000 2.199 96 c CB -1.182 40.809 42.510 -0.864 0.000 2.647 96 c HN 0.894 nan 8.230 nan 0.000 0.604 97 A N 3.722 126.138 122.820 -0.674 0.000 2.539 97 A HA 0.939 5.260 4.320 0.001 0.000 0.296 97 A C -0.896 176.338 177.584 -0.583 0.000 1.073 97 A CA 0.020 51.494 52.037 -0.937 0.000 0.700 97 A CB 1.420 19.439 19.000 -1.634 0.000 1.296 97 A HN 2.026 nan 8.150 nan 0.000 0.405 98 A N -0.237 122.281 122.820 -0.504 0.000 2.486 98 A HA 0.793 5.113 4.320 0.001 0.000 0.300 98 A C 0.564 177.841 177.584 -0.511 0.000 1.048 98 A CA 0.082 51.808 52.037 -0.517 0.000 0.696 98 A CB 1.004 19.315 19.000 -1.149 0.000 1.278 98 A HN 2.776 nan 8.150 nan 0.000 0.405 99 G N 0.271 108.876 108.800 -0.325 0.000 2.144 99 G HA2 0.169 4.129 3.960 0.001 0.000 0.218 99 G HA3 0.169 4.129 3.960 0.001 0.000 0.218 99 G C 0.804 175.495 174.900 -0.348 0.000 0.988 99 G CA 0.628 45.617 45.100 -0.184 0.000 0.659 99 G HN 1.921 nan 8.290 nan 0.000 0.522 100 G N -1.068 107.193 108.800 -0.898 0.000 2.940 100 G HA2 0.647 4.608 3.960 0.001 0.000 0.164 100 G HA3 0.647 4.608 3.960 0.001 0.000 0.164 100 G C -0.883 173.610 174.900 -0.679 0.000 1.326 100 G CA -0.513 43.847 45.100 -1.232 0.000 1.020 100 G HN 0.993 nan 8.290 nan 0.000 0.586 101 Y N 0.491 120.317 120.300 -0.790 0.000 2.361 101 Y HA 0.400 4.951 4.550 0.001 0.000 0.328 101 Y C 0.520 176.105 175.900 -0.524 0.000 1.044 101 Y CA -0.584 57.207 58.100 -0.514 0.000 1.085 101 Y CB 0.721 39.032 38.460 -0.248 0.000 1.194 101 Y HN 0.993 nan 8.280 nan 0.000 0.438 102 E N 2.435 121.725 120.200 -1.516 0.000 3.374 102 E HA -0.338 4.013 4.350 0.001 0.000 0.319 102 E C -0.349 176.048 176.600 -0.339 0.000 1.492 102 E CA 1.666 57.438 56.400 -1.046 0.000 1.899 102 E CB -0.916 28.197 29.700 -0.979 0.000 1.894 102 E HN 0.741 nan 8.360 nan 0.000 0.484 103 L N 0.455 121.580 121.223 -0.164 0.000 2.741 103 L HA 0.218 4.559 4.340 0.001 0.000 0.237 103 L C 0.700 177.730 176.870 0.266 0.000 1.178 103 L CA -0.081 54.749 54.840 -0.018 0.000 0.973 103 L CB 0.060 42.047 42.059 -0.120 0.000 1.255 103 L HN 0.143 nan 8.230 nan 0.000 0.498 104 R N 0.652 121.330 120.500 0.298 0.000 2.248 104 R HA 0.007 4.348 4.340 0.001 0.000 0.337 104 R C 1.026 177.568 176.300 0.403 0.000 1.106 104 R CA -0.193 56.082 56.100 0.292 0.000 0.959 104 R CB 0.502 30.908 30.300 0.177 0.000 1.075 104 R HN 0.004 nan 8.270 nan 0.000 0.480 105 D N 2.708 123.318 120.400 0.350 0.000 2.133 105 D HA -0.219 4.421 4.640 0.001 0.000 0.192 105 D C 1.186 177.607 176.300 0.202 0.000 1.001 105 D CA 1.677 55.748 54.000 0.119 0.000 0.844 105 D CB 0.399 41.232 40.800 0.055 0.000 0.944 105 D HN 0.398 nan 8.370 nan 0.000 0.447 106 R N -0.818 119.764 120.500 0.136 0.000 2.193 106 R HA -0.075 4.266 4.340 0.001 0.000 0.229 106 R C 2.103 178.469 176.300 0.109 0.000 1.110 106 R CA 1.500 57.658 56.100 0.096 0.000 0.988 106 R CB -0.318 30.013 30.300 0.051 0.000 0.871 106 R HN 0.377 nan 8.270 nan 0.000 0.458 107 T N -3.004 111.621 114.554 0.117 0.000 3.113 107 T HA -0.012 4.338 4.350 0.001 0.000 0.256 107 T C 0.330 174.954 174.700 -0.127 0.000 1.131 107 T CA 0.227 62.322 62.100 -0.009 0.000 1.074 107 T CB -0.034 68.807 68.868 -0.044 0.000 0.944 107 T HN -0.017 nan 8.240 nan 0.000 0.516 108 Y N 0.707 120.981 120.300 -0.044 0.000 2.320 108 Y HA 0.612 5.163 4.550 0.001 0.000 0.334 108 Y C 1.438 177.279 175.900 -0.098 0.000 1.055 108 Y CA -0.540 57.427 58.100 -0.222 0.000 1.143 108 Y CB 1.727 39.807 38.460 -0.632 0.000 1.193 108 Y HN 0.108 nan 8.280 nan 0.000 0.477 109 G N 1.854 110.616 108.800 -0.062 0.000 3.062 109 G HA2 0.069 4.029 3.960 0.001 0.000 0.228 109 G HA3 0.069 4.029 3.960 0.001 0.000 0.228 109 G C 0.027 174.921 174.900 -0.010 0.000 1.094 109 G CA -0.041 45.080 45.100 0.034 0.000 0.782 109 G HN 0.374 nan 8.290 nan 0.000 0.541 110 Q N -0.216 119.424 119.800 -0.266 0.000 2.340 110 Q HA 0.462 4.802 4.340 0.001 0.000 0.268 110 Q C -1.783 173.920 176.000 -0.496 0.000 1.031 110 Q CA -0.427 55.224 55.803 -0.252 0.000 0.804 110 Q CB 2.336 30.866 28.738 -0.346 0.000 1.286 110 Q HN 0.345 nan 8.270 nan 0.000 0.448 111 W N 0.239 121.465 121.300 -0.123 0.000 2.883 111 W HA 0.581 5.241 4.660 0.001 0.000 0.335 111 W C 0.566 177.056 176.519 -0.048 0.000 1.083 111 W CA -0.825 56.451 57.345 -0.114 0.000 1.233 111 W CB 1.733 31.111 29.460 -0.138 0.000 1.412 111 W HN 0.727 nan 8.180 nan 0.000 0.490 112 G N 1.188 110.103 108.800 0.192 0.000 2.667 112 G HA2 0.051 4.011 3.960 0.001 0.000 0.250 112 G HA3 0.051 4.011 3.960 0.001 0.000 0.250 112 G C 0.469 175.552 174.900 0.306 0.000 1.212 112 G CA -0.315 44.892 45.100 0.178 0.000 0.874 112 G HN 0.585 nan 8.290 nan 0.000 0.561 113 Q N -0.261 119.665 119.800 0.211 0.000 2.369 113 Q HA 0.131 4.471 4.340 0.001 0.000 0.206 113 Q C 1.179 177.313 176.000 0.224 0.000 0.963 113 Q CA 1.082 57.009 55.803 0.207 0.000 0.894 113 Q CB 0.213 29.022 28.738 0.118 0.000 0.965 113 Q HN 1.040 nan 8.270 nan 0.000 0.475 114 G N 0.517 109.383 108.800 0.109 0.000 3.069 114 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 114 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 114 G C -0.746 174.083 174.900 -0.118 0.000 1.161 114 G CA -0.633 44.291 45.100 -0.292 0.000 0.804 114 G HN -0.001 nan 8.290 nan 0.000 0.608 115 T N 2.089 116.589 114.554 -0.090 0.000 2.840 115 T HA 0.532 4.883 4.350 0.001 0.000 0.287 115 T C 0.170 174.873 174.700 0.004 0.000 0.991 115 T CA -0.441 61.658 62.100 -0.002 0.000 0.964 115 T CB 1.750 70.652 68.868 0.056 0.000 0.954 115 T HN 0.862 nan 8.240 nan 0.000 0.438 116 Q N 2.551 122.350 119.800 -0.001 0.000 2.332 116 Q HA 0.407 4.748 4.340 0.001 0.000 0.263 116 Q C -1.103 174.909 176.000 0.020 0.000 0.979 116 Q CA 0.009 55.827 55.803 0.024 0.000 0.885 116 Q CB 0.507 29.252 28.738 0.011 0.000 1.218 116 Q HN 0.476 nan 8.270 nan 0.000 0.405 117 V N 4.447 124.406 119.914 0.073 0.000 2.444 117 V HA 0.501 4.621 4.120 0.001 0.000 0.294 117 V C -0.673 175.453 176.094 0.053 0.000 1.022 117 V CA -0.621 61.677 62.300 -0.002 0.000 0.850 117 V CB 2.080 33.818 31.823 -0.141 0.000 0.992 117 V HN 0.901 nan 8.190 nan 0.000 0.426 118 T N 4.386 118.948 114.554 0.012 0.000 2.840 118 T HA 0.522 4.873 4.350 0.001 0.000 0.287 118 T C -0.529 174.179 174.700 0.012 0.000 0.991 118 T CA -0.401 61.714 62.100 0.026 0.000 0.964 118 T CB 1.618 70.496 68.868 0.016 0.000 0.954 118 T HN 0.297 nan 8.240 nan 0.000 0.438 119 V N 4.120 124.050 119.914 0.027 0.000 2.334 119 V HA 0.484 4.604 4.120 0.001 0.000 0.281 119 V C 0.499 176.604 176.094 0.019 0.000 1.016 119 V CA -0.823 61.490 62.300 0.020 0.000 0.832 119 V CB 1.092 32.938 31.823 0.038 0.000 0.999 119 V HN 1.045 nan 8.190 nan 0.000 0.439 120 S N 3.931 119.637 115.700 0.009 0.000 2.646 120 S HA 0.717 5.188 4.470 0.001 0.000 0.276 120 S C 0.075 174.680 174.600 0.008 0.000 1.222 120 S CA -0.630 57.575 58.200 0.008 0.000 1.014 120 S CB 1.722 64.924 63.200 0.004 0.000 0.991 120 S HN 0.557 nan 8.310 nan 0.000 0.533 121 S N 0.000 115.704 115.700 0.007 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.204 58.200 0.006 0.000 1.107 121 S CB 0.000 63.204 63.200 0.007 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517