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 3fik_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.320 176.300 0.034 0.000 2.045 2 D CA 0.000 54.017 54.000 0.028 0.000 0.868 2 D CB 0.000 40.819 40.800 0.032 0.000 0.688 3 K N 0.030 120.456 120.400 0.043 0.000 2.458 3 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 3 K C 0.629 177.272 176.600 0.072 0.000 1.024 3 K CA 0.377 56.697 56.287 0.055 0.000 1.108 3 K CB 0.047 32.581 32.500 0.057 0.000 0.846 3 K HN 0.187 nan 8.250 nan 0.000 0.518 4 K N -0.483 119.955 120.400 0.063 0.000 2.374 4 K HA 0.270 4.590 4.320 -0.000 0.000 0.202 4 K C 0.830 177.452 176.600 0.037 0.000 1.040 4 K CA 0.014 56.341 56.287 0.067 0.000 1.085 4 K CB 0.803 33.353 32.500 0.084 0.000 0.873 4 K HN -0.046 nan 8.250 nan 0.000 0.539 5 S N -0.202 115.515 115.700 0.029 0.000 2.526 5 S HA 0.310 4.780 4.470 -0.000 0.000 0.220 5 S C 1.524 176.131 174.600 0.012 0.000 1.017 5 S CA 0.084 58.294 58.200 0.016 0.000 0.930 5 S CB 0.679 63.888 63.200 0.016 0.000 0.856 5 S HN 0.447 nan 8.310 nan 0.000 0.497 6 A N 1.697 124.529 122.820 0.020 0.000 2.081 6 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 6 A C 1.895 179.486 177.584 0.012 0.000 1.158 6 A CA 0.402 52.451 52.037 0.020 0.000 0.724 6 A CB -0.260 18.761 19.000 0.034 0.000 0.826 6 A HN 0.344 nan 8.150 nan 0.000 0.463 7 R N 0.188 120.688 120.500 0.000 0.000 2.092 7 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 7 R C 1.651 177.900 176.300 -0.084 0.000 1.119 7 R CA 1.346 57.406 56.100 -0.066 0.000 0.970 7 R CB -0.356 29.877 30.300 -0.110 0.000 0.864 7 R HN 0.519 nan 8.270 nan 0.000 0.440 8 I N 0.843 121.386 120.570 -0.045 0.000 2.091 8 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 8 I C 2.474 178.573 176.117 -0.031 0.000 1.061 8 I CA 1.705 62.982 61.300 -0.037 0.000 1.317 8 I CB -0.364 37.626 38.000 -0.017 0.000 1.031 8 I HN 0.242 nan 8.210 nan 0.000 0.401 9 R N 0.494 120.984 120.500 -0.017 0.000 2.105 9 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 9 R C 2.253 178.546 176.300 -0.012 0.000 1.135 9 R CA 1.167 57.261 56.100 -0.010 0.000 0.967 9 R CB -0.391 29.909 30.300 -0.001 0.000 0.861 9 R HN 0.405 nan 8.270 nan 0.000 0.442 10 R N -0.066 120.425 120.500 -0.016 0.000 2.316 10 R HA 0.029 4.369 4.340 -0.000 0.000 0.202 10 R C 1.345 177.625 176.300 -0.034 0.000 1.029 10 R CA 0.879 56.970 56.100 -0.015 0.000 1.018 10 R CB 0.257 30.555 30.300 -0.005 0.000 0.888 10 R HN 0.189 nan 8.270 nan 0.000 0.471 11 A N -0.078 122.712 122.820 -0.049 0.000 2.508 11 A HA 0.039 4.359 4.320 -0.000 0.000 0.250 11 A C 1.344 178.908 177.584 -0.032 0.000 1.208 11 A CA -0.050 51.955 52.037 -0.054 0.000 0.960 11 A CB 0.435 19.378 19.000 -0.095 0.000 1.099 11 A HN 0.238 nan 8.150 nan 0.000 0.542 12 T N -2.302 112.237 114.554 -0.024 0.000 3.092 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.258 12 T C 1.170 175.861 174.700 -0.014 0.000 1.031 12 T CA 0.308 62.398 62.100 -0.017 0.000 0.925 12 T CB -0.268 68.591 68.868 -0.015 0.000 1.036 12 T HN 0.561 nan 8.240 nan 0.000 0.544 13 R N -0.001 120.491 120.500 -0.013 0.000 2.437 13 R HA 0.680 5.020 4.340 -0.000 0.000 0.257 13 R C 1.525 177.817 176.300 -0.013 0.000 0.927 13 R CA 0.241 56.334 56.100 -0.011 0.000 1.078 13 R CB 0.090 30.385 30.300 -0.007 0.000 1.161 13 R HN 0.260 nan 8.270 nan 0.000 0.529 14 A N 1.001 123.814 122.820 -0.013 0.000 2.358 14 A HA 0.301 4.621 4.320 -0.000 0.000 0.223 14 A C 1.492 179.069 177.584 -0.011 0.000 1.218 14 A CA -0.399 51.632 52.037 -0.012 0.000 0.942 14 A CB 0.255 19.254 19.000 -0.002 0.000 1.005 14 A HN 0.166 nan 8.150 nan 0.000 0.514 15 R N -0.392 120.102 120.500 -0.011 0.000 2.317 15 R HA 0.207 4.547 4.340 -0.000 0.000 0.208 15 R C 1.596 177.891 176.300 -0.009 0.000 0.914 15 R CA -0.063 56.032 56.100 -0.008 0.000 1.060 15 R CB 0.177 30.473 30.300 -0.008 0.000 1.015 15 R HN 0.187 nan 8.270 nan 0.000 0.498 16 R N 0.108 120.601 120.500 -0.013 0.000 2.074 16 R HA 0.048 4.388 4.340 -0.000 0.000 0.218 16 R C 1.766 178.055 176.300 -0.019 0.000 1.137 16 R CA 0.928 57.020 56.100 -0.015 0.000 0.998 16 R CB -0.141 30.149 30.300 -0.015 0.000 0.895 16 R HN -0.104 nan 8.270 nan 0.000 0.442 17 K N 1.078 121.463 120.400 -0.024 0.000 2.365 17 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 17 K C 1.807 178.387 176.600 -0.034 0.000 1.042 17 K CA 0.480 56.746 56.287 -0.034 0.000 0.987 17 K CB -0.096 32.377 32.500 -0.045 0.000 0.779 17 K HN 0.029 nan 8.250 nan 0.000 0.484 18 L N 0.479 121.688 121.223 -0.024 0.000 2.478 18 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 18 L C 1.342 178.206 176.870 -0.009 0.000 1.140 18 L CA 0.813 55.644 54.840 -0.016 0.000 0.842 18 L CB -0.031 42.028 42.059 0.002 0.000 0.953 18 L HN 0.194 nan 8.230 nan 0.000 0.452 19 Q N -0.665 119.129 119.800 -0.011 0.000 2.204 19 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 19 Q C 0.694 176.687 176.000 -0.012 0.000 0.861 19 Q CA 0.027 55.826 55.803 -0.008 0.000 0.971 19 Q CB 0.604 29.338 28.738 -0.005 0.000 1.095 19 Q HN 0.465 nan 8.270 nan 0.000 0.486 20 E N -0.445 119.744 120.200 -0.019 0.000 2.539 20 E HA 0.130 4.480 4.350 -0.000 0.000 0.215 20 E C 1.007 177.591 176.600 -0.026 0.000 0.965 20 E CA 0.118 56.504 56.400 -0.023 0.000 1.019 20 E CB 0.793 30.476 29.700 -0.029 0.000 1.059 20 E HN 0.220 nan 8.360 nan 0.000 0.496 21 L N -1.163 120.045 121.223 -0.025 0.000 2.685 21 L HA 0.303 4.643 4.340 -0.000 0.000 0.235 21 L C 1.326 178.189 176.870 -0.012 0.000 1.070 21 L CA 0.450 55.273 54.840 -0.028 0.000 0.888 21 L CB 0.665 42.699 42.059 -0.041 0.000 1.203 21 L HN 0.226 nan 8.230 nan 0.000 0.499 22 G N 1.322 110.118 108.800 -0.006 0.000 2.160 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 22 G C 0.452 175.360 174.900 0.013 0.000 1.008 22 G CA 0.192 45.293 45.100 0.003 0.000 0.724 22 G HN 0.497 nan 8.290 nan 0.000 0.514 23 A N -0.417 122.414 122.820 0.017 0.000 2.466 23 A HA 0.583 4.903 4.320 -0.000 0.000 0.238 23 A C 0.839 178.452 177.584 0.048 0.000 1.074 23 A CA 1.313 53.371 52.037 0.036 0.000 0.774 23 A CB 0.357 19.382 19.000 0.041 0.000 1.015 23 A HN 0.858 nan 8.150 nan 0.000 0.498 24 T N 3.156 117.748 114.554 0.064 0.000 2.910 24 T HA 0.453 4.803 4.350 -0.000 0.000 0.323 24 T C 0.225 174.981 174.700 0.094 0.000 1.091 24 T CA -0.338 61.801 62.100 0.067 0.000 0.960 24 T CB -0.198 68.705 68.868 0.059 0.000 1.024 24 T HN 0.761 nan 8.240 nan 0.000 0.509 25 R N 2.336 122.893 120.500 0.094 0.000 2.787 25 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 25 R C -1.149 175.231 176.300 0.134 0.000 0.993 25 R CA -1.166 55.012 56.100 0.129 0.000 0.993 25 R CB 1.036 31.398 30.300 0.104 0.000 1.155 25 R HN 0.366 nan 8.270 nan 0.000 0.486 26 L N 2.271 123.604 121.223 0.182 0.000 2.301 26 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 26 L C -1.027 175.940 176.870 0.162 0.000 1.022 26 L CA -0.722 54.206 54.840 0.147 0.000 0.854 26 L CB 1.487 43.614 42.059 0.113 0.000 1.226 26 L HN 0.543 nan 8.230 nan 0.000 0.429 27 V N 6.519 126.511 119.914 0.130 0.000 2.498 27 V HA 0.558 4.678 4.120 -0.000 0.000 0.279 27 V C -0.530 175.665 176.094 0.167 0.000 1.048 27 V CA -0.150 62.230 62.300 0.135 0.000 0.967 27 V CB 1.684 33.566 31.823 0.099 0.000 0.988 27 V HN 0.557 nan 8.190 nan 0.000 0.473 28 V N 6.594 126.637 119.914 0.216 0.000 2.487 28 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 28 V C -0.830 175.509 176.094 0.409 0.000 1.028 28 V CA -0.660 61.813 62.300 0.288 0.000 0.860 28 V CB 1.636 33.650 31.823 0.317 0.000 0.991 28 V HN 1.000 nan 8.190 nan 0.000 0.427 29 H N 4.363 123.614 119.070 0.301 0.000 2.539 29 H HA 0.642 5.198 4.556 -0.000 0.000 0.332 29 H C -0.271 175.250 175.328 0.322 0.000 1.031 29 H CA -0.353 55.897 56.048 0.336 0.000 1.206 29 H CB 1.075 30.950 29.762 0.188 0.000 1.446 29 H HN 0.635 nan 8.280 nan 0.000 0.496 30 R N 2.962 123.445 120.500 -0.029 0.000 2.758 30 R HA 0.638 4.978 4.340 -0.000 0.000 0.265 30 R C -0.908 175.319 176.300 -0.123 0.000 1.016 30 R CA -0.491 55.519 56.100 -0.150 0.000 1.040 30 R CB 1.241 31.200 30.300 -0.568 0.000 1.152 30 R HN 0.736 nan 8.270 nan 0.000 0.503 31 T N 2.255 116.782 114.554 -0.045 0.000 2.894 31 T HA 0.277 4.627 4.350 -0.000 0.000 0.309 31 T C -2.273 172.409 174.700 -0.029 0.000 1.208 31 T CA -1.107 61.008 62.100 0.024 0.000 1.016 31 T CB 2.026 71.013 68.868 0.198 0.000 1.192 31 T HN 0.461 nan 8.240 nan 0.000 0.491 32 P HA 0.093 nan 4.420 nan 0.000 0.222 32 P C 0.765 178.028 177.300 -0.063 0.000 1.153 32 P CA 0.724 63.807 63.100 -0.027 0.000 0.798 32 P CB 0.441 32.150 31.700 0.016 0.000 0.796 33 R N -1.787 118.675 120.500 -0.063 0.000 2.397 33 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 33 R C -0.088 175.838 176.300 -0.624 0.000 0.914 33 R CA 0.025 55.909 56.100 -0.361 0.000 1.071 33 R CB 0.239 30.415 30.300 -0.206 0.000 1.116 33 R HN 0.390 nan 8.270 nan 0.000 0.524 34 H N -1.369 117.587 119.070 -0.190 0.000 2.960 34 H HA 0.452 5.008 4.556 -0.000 0.000 0.323 34 H C -1.113 174.067 175.328 -0.248 0.000 1.326 34 H CA -0.709 55.210 56.048 -0.214 0.000 1.124 34 H CB 1.635 31.372 29.762 -0.041 0.000 1.853 34 H HN -0.201 nan 8.280 nan 0.000 0.536 35 I N 1.654 122.039 120.570 -0.308 0.000 2.607 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 35 I C -1.299 174.408 176.117 -0.683 0.000 1.129 35 I CA -0.552 60.554 61.300 -0.324 0.000 1.042 35 I CB 1.474 39.347 38.000 -0.210 0.000 1.242 35 I HN 0.573 nan 8.210 nan 0.000 0.421 36 Y N 3.379 123.711 120.300 0.054 0.000 2.536 36 Y HA 0.804 5.354 4.550 -0.000 0.000 0.347 36 Y C 0.153 176.092 175.900 0.066 0.000 1.000 36 Y CA -0.963 57.175 58.100 0.064 0.000 1.051 36 Y CB 2.391 40.915 38.460 0.106 0.000 1.259 36 Y HN 0.617 nan 8.280 nan 0.000 0.468 37 A N 2.367 125.280 122.820 0.155 0.000 2.500 37 A HA 0.624 4.944 4.320 -0.000 0.000 0.288 37 A C -1.616 176.023 177.584 0.090 0.000 1.045 37 A CA -0.712 51.382 52.037 0.095 0.000 0.830 37 A CB 1.084 20.094 19.000 0.017 0.000 1.337 37 A HN 0.708 nan 8.150 nan 0.000 0.400 38 Q N 1.128 120.985 119.800 0.094 0.000 2.323 38 Q HA 0.528 4.868 4.340 -0.000 0.000 0.271 38 Q C -1.162 174.878 176.000 0.067 0.000 1.048 38 Q CA -0.914 54.934 55.803 0.075 0.000 0.792 38 Q CB 3.087 31.871 28.738 0.076 0.000 1.280 38 Q HN 0.508 nan 8.270 nan 0.000 0.441 39 V N 4.773 124.719 119.914 0.053 0.000 2.284 39 V HA 0.250 4.370 4.120 -0.000 0.000 0.260 39 V C 0.241 176.366 176.094 0.051 0.000 1.084 39 V CA -0.329 62.005 62.300 0.055 0.000 0.894 39 V CB -0.427 31.424 31.823 0.046 0.000 1.119 39 V HN 0.569 nan 8.190 nan 0.000 0.484 40 I N 1.969 122.572 120.570 0.055 0.000 2.662 40 I HA 0.759 4.929 4.170 -0.000 0.000 0.291 40 I C 0.975 177.118 176.117 0.043 0.000 1.046 40 I CA -0.491 60.836 61.300 0.045 0.000 1.361 40 I CB 0.721 38.747 38.000 0.043 0.000 1.429 40 I HN 0.494 nan 8.210 nan 0.000 0.558 41 A N 5.223 128.063 122.820 0.033 0.000 2.609 41 A HA 0.112 4.432 4.320 -0.000 0.000 0.235 41 A C -1.394 176.208 177.584 0.030 0.000 1.092 41 A CA -0.355 51.699 52.037 0.028 0.000 0.780 41 A CB -0.889 18.123 19.000 0.021 0.000 1.031 41 A HN 0.811 nan 8.150 nan 0.000 0.515 42 P HA -0.010 nan 4.420 nan 0.000 0.249 42 P C 0.331 177.642 177.300 0.018 0.000 1.229 42 P CA 0.566 63.681 63.100 0.025 0.000 0.788 42 P CB 0.137 31.850 31.700 0.022 0.000 1.072 43 N N 0.583 119.292 118.700 0.015 0.000 2.240 43 N HA 0.037 4.777 4.740 -0.000 0.000 0.187 43 N C 1.638 177.155 175.510 0.013 0.000 1.042 43 N CA 1.730 54.787 53.050 0.011 0.000 0.861 43 N CB -0.710 37.782 38.487 0.008 0.000 1.026 43 N HN 0.211 nan 8.380 nan 0.000 0.441 44 G N -0.426 108.383 108.800 0.015 0.000 2.154 44 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.186 44 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.186 44 G C 0.478 175.384 174.900 0.009 0.000 1.000 44 G CA 0.354 45.463 45.100 0.016 0.000 0.664 44 G HN 0.303 nan 8.290 nan 0.000 0.513 45 S N -0.126 115.578 115.700 0.008 0.000 2.593 45 S HA 0.373 4.843 4.470 -0.000 0.000 0.217 45 S C 0.409 175.011 174.600 0.005 0.000 0.966 45 S CA 0.828 59.031 58.200 0.004 0.000 0.914 45 S CB 0.400 63.601 63.200 0.002 0.000 0.776 45 S HN 0.693 nan 8.310 nan 0.000 0.523 46 E N 0.083 120.289 120.200 0.009 0.000 2.343 46 E HA 0.509 4.859 4.350 -0.000 0.000 0.278 46 E C -1.464 175.145 176.600 0.016 0.000 0.910 46 E CA -0.590 55.817 56.400 0.011 0.000 0.757 46 E CB 1.907 31.614 29.700 0.012 0.000 1.218 46 E HN -0.110 nan 8.360 nan 0.000 0.435 47 V N 4.113 124.037 119.914 0.016 0.000 2.398 47 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 47 V C 0.715 176.822 176.094 0.022 0.000 1.026 47 V CA -0.407 61.906 62.300 0.022 0.000 0.868 47 V CB 0.928 32.765 31.823 0.022 0.000 0.982 47 V HN 0.678 nan 8.190 nan 0.000 0.443 48 L N 4.489 125.727 121.223 0.026 0.000 2.116 48 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 48 L C 0.386 177.270 176.870 0.022 0.000 1.084 48 L CA 0.735 55.589 54.840 0.023 0.000 0.766 48 L CB -0.304 41.771 42.059 0.027 0.000 0.930 48 L HN 0.402 nan 8.230 nan 0.000 0.453 49 V N -0.622 119.307 119.914 0.025 0.000 2.881 49 V HA 0.831 4.951 4.120 -0.000 0.000 0.316 49 V C -0.180 175.930 176.094 0.027 0.000 1.070 49 V CA -0.609 61.704 62.300 0.022 0.000 0.976 49 V CB 1.492 33.326 31.823 0.018 0.000 1.038 49 V HN 0.341 nan 8.190 nan 0.000 0.446 50 A N 1.633 124.467 122.820 0.024 0.000 2.594 50 A HA 1.061 5.381 4.320 -0.000 0.000 0.291 50 A C -0.783 176.814 177.584 0.021 0.000 1.105 50 A CA -0.277 51.780 52.037 0.033 0.000 0.694 50 A CB 2.031 21.055 19.000 0.041 0.000 1.291 50 A HN 2.323 nan 8.150 nan 0.000 0.410 51 A N 0.241 123.076 122.820 0.025 0.000 2.573 51 A HA 0.681 5.000 4.320 -0.000 0.000 0.312 51 A C -0.728 176.840 177.584 -0.027 0.000 1.041 51 A CA 0.334 52.367 52.037 -0.006 0.000 0.880 51 A CB 0.305 19.289 19.000 -0.026 0.000 1.249 51 A HN 1.813 nan 8.150 nan 0.000 0.385 52 S N -0.154 115.505 115.700 -0.068 0.000 2.625 52 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 52 S C 0.801 175.283 174.600 -0.197 0.000 1.161 52 S CA 0.138 58.234 58.200 -0.173 0.000 0.820 52 S CB 1.770 64.961 63.200 -0.014 0.000 1.137 52 S HN 1.475 nan 8.310 nan 0.000 0.470 53 T N -2.043 112.318 114.554 -0.321 0.000 3.107 53 T HA 0.123 4.473 4.350 -0.000 0.000 0.249 53 T C 1.052 175.724 174.700 -0.046 0.000 1.096 53 T CA 0.278 62.272 62.100 -0.177 0.000 1.012 53 T CB 0.151 68.896 68.868 -0.206 0.000 0.977 53 T HN 0.299 nan 8.240 nan 0.000 0.527 54 V N 0.615 120.536 119.914 0.013 0.000 3.650 54 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 54 V C 0.526 176.652 176.094 0.052 0.000 1.281 54 V CA -0.055 62.301 62.300 0.093 0.000 1.120 54 V CB -0.124 31.804 31.823 0.175 0.000 0.856 54 V HN 0.467 nan 8.190 nan 0.000 0.443 55 E N 0.231 120.445 120.200 0.023 0.000 2.366 55 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 55 E C -0.160 176.438 176.600 -0.003 0.000 1.051 55 E CA -0.208 56.199 56.400 0.011 0.000 0.884 55 E CB 0.935 30.637 29.700 0.003 0.000 1.006 55 E HN 0.171 nan 8.360 nan 0.000 0.417 56 K N 0.768 121.168 120.400 0.000 0.000 2.514 56 K HA 0.293 4.613 4.320 -0.000 0.000 0.207 56 K C -0.080 176.517 176.600 -0.006 0.000 1.035 56 K CA 0.012 56.299 56.287 -0.000 0.000 1.113 56 K CB 1.302 33.806 32.500 0.006 0.000 0.846 56 K HN 0.408 nan 8.250 nan 0.000 0.491 57 A N -0.030 122.783 122.820 -0.011 0.000 2.449 57 A HA 0.322 4.642 4.320 -0.000 0.000 0.238 57 A C 0.328 177.902 177.584 -0.017 0.000 1.009 57 A CA -0.306 51.724 52.037 -0.011 0.000 1.136 57 A CB -0.149 18.847 19.000 -0.007 0.000 1.152 57 A HN 0.266 nan 8.150 nan 0.000 0.469 58 I N -2.651 117.904 120.570 -0.025 0.000 4.661 58 I HA 0.471 4.641 4.170 -0.000 0.000 0.372 58 I C 0.642 176.731 176.117 -0.047 0.000 1.209 58 I CA 0.933 62.213 61.300 -0.034 0.000 1.313 58 I CB 1.006 38.985 38.000 -0.034 0.000 1.949 58 I HN 0.219 nan 8.210 nan 0.000 0.651 59 A N -0.202 122.591 122.820 -0.045 0.000 2.733 59 A HA 0.240 4.560 4.320 -0.000 0.000 0.232 59 A C 1.324 178.881 177.584 -0.046 0.000 1.251 59 A CA -0.014 51.988 52.037 -0.060 0.000 1.015 59 A CB -0.042 18.910 19.000 -0.080 0.000 1.291 59 A HN 0.339 nan 8.150 nan 0.000 0.595 60 E N -0.085 120.097 120.200 -0.030 0.000 2.489 60 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 60 E C 0.479 177.068 176.600 -0.018 0.000 1.057 60 E CA 0.486 56.874 56.400 -0.020 0.000 0.866 60 E CB 0.165 29.857 29.700 -0.013 0.000 0.916 60 E HN 0.604 nan 8.360 nan 0.000 0.500 61 Q N -0.072 119.715 119.800 -0.023 0.000 2.172 61 Q HA 0.264 4.604 4.340 -0.000 0.000 0.217 61 Q C -1.126 174.862 176.000 -0.020 0.000 0.832 61 Q CA -0.070 55.722 55.803 -0.019 0.000 1.010 61 Q CB 0.947 29.674 28.738 -0.020 0.000 1.133 61 Q HN 0.022 nan 8.270 nan 0.000 0.489 62 L N 0.275 121.485 121.223 -0.021 0.000 2.362 62 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 62 L C 1.008 177.880 176.870 0.004 0.000 1.002 62 L CA -0.396 54.432 54.840 -0.020 0.000 0.818 62 L CB 1.517 43.550 42.059 -0.043 0.000 1.298 62 L HN -0.137 nan 8.230 nan 0.000 0.420 63 K N 1.718 122.130 120.400 0.021 0.000 2.097 63 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 63 K C -0.558 176.119 176.600 0.128 0.000 1.049 63 K CA 1.463 57.777 56.287 0.046 0.000 0.933 63 K CB 0.266 32.785 32.500 0.032 0.000 0.717 63 K HN 0.562 nan 8.250 nan 0.000 0.442 64 Y N -1.142 119.117 120.300 -0.068 0.000 2.741 64 Y HA 0.138 4.688 4.550 -0.000 0.000 0.339 64 Y C -1.475 174.366 175.900 -0.097 0.000 1.226 64 Y CA -1.188 56.861 58.100 -0.084 0.000 1.072 64 Y CB 1.010 39.422 38.460 -0.079 0.000 1.331 64 Y HN -0.015 nan 8.280 nan 0.000 0.453 65 T N 0.449 114.669 114.554 -0.556 0.000 2.807 65 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 65 T C 0.247 174.686 174.700 -0.434 0.000 0.993 65 T CA -0.326 61.501 62.100 -0.455 0.000 0.970 65 T CB 1.159 69.759 68.868 -0.446 0.000 0.950 65 T HN 1.861 nan 8.240 nan 0.000 0.441 66 G N 2.124 110.788 108.800 -0.228 0.000 2.417 66 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.291 66 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.291 66 G C 0.126 174.992 174.900 -0.057 0.000 1.094 66 G CA 0.058 45.069 45.100 -0.148 0.000 1.146 66 G HN 1.075 nan 8.290 nan 0.000 0.519 67 N N 0.023 118.696 118.700 -0.045 0.000 1.997 67 N HA 0.046 4.785 4.740 -0.000 0.000 0.225 67 N C 0.807 176.301 175.510 -0.028 0.000 1.383 67 N CA 0.532 53.590 53.050 0.014 0.000 0.770 67 N CB 0.042 38.582 38.487 0.089 0.000 1.178 67 N HN 0.568 nan 8.380 nan 0.000 0.515 68 K N 0.266 120.628 120.400 -0.064 0.000 3.192 68 K HA -0.166 4.154 4.320 -0.000 0.000 0.278 68 K C -0.678 175.881 176.600 -0.068 0.000 1.164 68 K CA 1.280 57.519 56.287 -0.081 0.000 0.816 68 K CB -1.399 31.049 32.500 -0.087 0.000 1.256 68 K HN 0.510 nan 8.250 nan 0.000 0.497 69 D N -1.823 118.541 120.400 -0.061 0.000 2.498 69 D HA 0.169 4.809 4.640 -0.000 0.000 0.223 69 D C 1.069 177.327 176.300 -0.070 0.000 1.125 69 D CA 0.401 54.368 54.000 -0.056 0.000 0.835 69 D CB 0.109 40.887 40.800 -0.037 0.000 1.086 69 D HN 0.160 nan 8.370 nan 0.000 0.510 70 A N 0.166 122.934 122.820 -0.088 0.000 2.387 70 A HA 0.678 4.998 4.320 -0.000 0.000 0.234 70 A C 1.575 179.093 177.584 -0.111 0.000 1.253 70 A CA 0.431 52.404 52.037 -0.108 0.000 0.894 70 A CB 0.064 18.981 19.000 -0.138 0.000 0.963 70 A HN 0.276 nan 8.150 nan 0.000 0.508 71 A N -1.425 121.331 122.820 -0.106 0.000 2.538 71 A HA 0.667 4.987 4.320 -0.000 0.000 0.269 71 A C 0.916 178.434 177.584 -0.109 0.000 1.231 71 A CA 0.721 52.688 52.037 -0.118 0.000 0.948 71 A CB 0.039 18.960 19.000 -0.133 0.000 1.110 71 A HN 1.119 nan 8.150 nan 0.000 0.529 72 A N -1.416 121.350 122.820 -0.091 0.000 2.602 72 A HA 0.673 4.993 4.320 -0.000 0.000 0.238 72 A C 0.594 178.139 177.584 -0.066 0.000 0.863 72 A CA 0.853 52.843 52.037 -0.078 0.000 1.148 72 A CB -0.313 18.645 19.000 -0.070 0.000 1.227 72 A HN 1.295 nan 8.150 nan 0.000 0.460 73 A N -1.606 121.174 122.820 -0.067 0.000 2.691 73 A HA 0.423 4.743 4.320 -0.000 0.000 0.185 73 A C 0.722 178.270 177.584 -0.060 0.000 1.435 73 A CA 1.090 53.093 52.037 -0.057 0.000 1.075 73 A CB 0.155 19.125 19.000 -0.050 0.000 1.297 73 A HN 0.658 nan 8.150 nan 0.000 0.502 74 V N -0.730 119.140 119.914 -0.073 0.000 3.604 74 V HA 0.254 4.374 4.120 -0.000 0.000 0.277 74 V C 1.896 177.946 176.094 -0.074 0.000 1.399 74 V CA 1.307 63.561 62.300 -0.076 0.000 1.034 74 V CB 0.885 32.648 31.823 -0.099 0.000 0.824 74 V HN 0.522 nan 8.190 nan 0.000 0.439 75 G N -0.652 108.100 108.800 -0.081 0.000 2.848 75 G HA2 0.042 4.002 3.960 -0.000 0.000 0.213 75 G HA3 0.042 4.002 3.960 -0.000 0.000 0.213 75 G C 1.429 176.279 174.900 -0.083 0.000 1.101 75 G CA -0.028 45.017 45.100 -0.091 0.000 0.778 75 G HN 0.234 nan 8.290 nan 0.000 0.536 76 K N 1.360 121.719 120.400 -0.069 0.000 2.062 76 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 76 K C 2.780 179.354 176.600 -0.043 0.000 1.051 76 K CA 1.096 57.350 56.287 -0.055 0.000 0.941 76 K CB -0.470 32.002 32.500 -0.047 0.000 0.719 76 K HN 0.208 nan 8.250 nan 0.000 0.440 77 A N 1.863 124.658 122.820 -0.042 0.000 1.908 77 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 77 A C 2.475 180.044 177.584 -0.025 0.000 1.181 77 A CA 2.155 54.173 52.037 -0.031 0.000 0.627 77 A CB -0.914 18.067 19.000 -0.032 0.000 0.818 77 A HN 0.165 nan 8.150 nan 0.000 0.445 78 V N -2.432 117.464 119.914 -0.030 0.000 2.427 78 V HA -0.042 4.078 4.120 -0.000 0.000 0.248 78 V C 2.516 178.599 176.094 -0.018 0.000 1.051 78 V CA 1.823 64.111 62.300 -0.021 0.000 1.048 78 V CB -1.496 30.313 31.823 -0.023 0.000 0.666 78 V HN 0.496 nan 8.190 nan 0.000 0.456 79 A N 0.133 122.936 122.820 -0.028 0.000 2.066 79 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 79 A C 1.986 179.564 177.584 -0.011 0.000 1.157 79 A CA 1.252 53.277 52.037 -0.021 0.000 0.670 79 A CB -0.478 18.501 19.000 -0.035 0.000 0.804 79 A HN 0.689 nan 8.150 nan 0.000 0.453 80 E N -0.849 119.343 120.200 -0.014 0.000 2.437 80 E HA 0.111 4.461 4.350 -0.000 0.000 0.189 80 E C 0.878 177.475 176.600 -0.005 0.000 1.054 80 E CA -0.103 56.292 56.400 -0.009 0.000 0.874 80 E CB 0.201 29.894 29.700 -0.013 0.000 1.011 80 E HN 0.441 nan 8.360 nan 0.000 0.474 81 R N -0.302 120.196 120.500 -0.004 0.000 2.535 81 R HA 0.258 4.598 4.340 -0.000 0.000 0.323 81 R C 0.982 177.285 176.300 0.006 0.000 0.979 81 R CA 0.048 56.149 56.100 0.001 0.000 1.120 81 R CB 0.942 31.243 30.300 0.001 0.000 1.306 81 R HN -0.044 nan 8.270 nan 0.000 0.540 82 A N 0.431 123.256 122.820 0.007 0.000 2.379 82 A HA 0.197 4.517 4.320 -0.000 0.000 0.236 82 A C 1.386 178.981 177.584 0.017 0.000 1.272 82 A CA 0.143 52.189 52.037 0.015 0.000 0.886 82 A CB 0.025 19.036 19.000 0.018 0.000 0.962 82 A HN 0.169 nan 8.150 nan 0.000 0.504 83 L N -1.642 119.589 121.223 0.012 0.000 2.537 83 L HA 0.108 4.448 4.340 -0.000 0.000 0.224 83 L C 2.002 178.878 176.870 0.011 0.000 1.065 83 L CA 0.385 55.232 54.840 0.012 0.000 0.860 83 L CB -0.060 42.004 42.059 0.008 0.000 1.086 83 L HN 0.357 nan 8.230 nan 0.000 0.482 84 E N 0.366 120.572 120.200 0.010 0.000 2.208 84 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 84 E C 1.460 178.067 176.600 0.012 0.000 0.988 84 E CA 0.597 57.003 56.400 0.010 0.000 0.828 84 E CB 0.232 29.937 29.700 0.008 0.000 0.763 84 E HN 0.228 nan 8.360 nan 0.000 0.478 85 K N -0.636 119.773 120.400 0.015 0.000 2.323 85 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 85 K C 1.350 177.961 176.600 0.019 0.000 1.043 85 K CA 0.808 57.106 56.287 0.017 0.000 0.997 85 K CB 0.672 33.185 32.500 0.021 0.000 0.807 85 K HN 0.247 nan 8.250 nan 0.000 0.497 86 G N 2.451 111.262 108.800 0.019 0.000 2.141 86 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 86 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 86 G C 0.161 175.076 174.900 0.026 0.000 0.982 86 G CA 0.339 45.451 45.100 0.020 0.000 0.662 86 G HN 0.403 nan 8.290 nan 0.000 0.527 87 I N -1.928 118.660 120.570 0.030 0.000 2.315 87 I HA 0.833 5.003 4.170 -0.000 0.000 0.291 87 I C -0.247 175.899 176.117 0.048 0.000 1.006 87 I CA -0.878 60.446 61.300 0.039 0.000 1.265 87 I CB 1.327 39.355 38.000 0.046 0.000 1.387 87 I HN -0.207 nan 8.210 nan 0.000 0.475 88 K N 4.074 124.506 120.400 0.053 0.000 2.435 88 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 88 K C -0.755 175.892 176.600 0.078 0.000 0.954 88 K CA -0.670 55.655 56.287 0.063 0.000 0.820 88 K CB 1.500 34.030 32.500 0.050 0.000 1.292 88 K HN 0.785 nan 8.250 nan 0.000 0.436 89 D N 0.409 120.873 120.400 0.106 0.000 2.737 89 D HA -0.145 4.495 4.640 -0.000 0.000 0.238 89 D C 0.094 176.468 176.300 0.125 0.000 1.157 89 D CA 0.894 54.966 54.000 0.119 0.000 0.694 89 D CB -1.395 39.447 40.800 0.070 0.000 1.021 89 D HN 0.351 nan 8.370 nan 0.000 0.420 90 V N -3.636 116.388 119.914 0.183 0.000 3.126 90 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 90 V C 0.122 176.411 176.094 0.326 0.000 1.138 90 V CA -0.700 61.708 62.300 0.181 0.000 1.034 90 V CB 2.718 34.624 31.823 0.137 0.000 1.075 90 V HN 0.033 nan 8.190 nan 0.000 0.442 91 S N 1.865 117.722 115.700 0.262 0.000 2.519 91 S HA 0.731 5.201 4.470 -0.000 0.000 0.309 91 S C -0.664 174.062 174.600 0.211 0.000 1.100 91 S CA -0.439 57.952 58.200 0.319 0.000 1.059 91 S CB 1.066 64.321 63.200 0.092 0.000 1.008 91 S HN 0.904 nan 8.310 nan 0.000 0.478 92 F N 0.638 120.738 119.950 0.250 0.000 2.427 92 F HA 0.585 5.112 4.527 -0.000 0.000 0.352 92 F C 0.190 176.071 175.800 0.135 0.000 1.100 92 F CA -1.124 56.941 58.000 0.108 0.000 1.191 92 F CB 0.162 39.147 39.000 -0.025 0.000 1.128 92 F HN 0.372 nan 8.300 nan 0.000 0.533 93 D N 3.228 123.771 120.400 0.237 0.000 2.295 93 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 93 D C 1.064 177.508 176.300 0.240 0.000 1.154 93 D CA -0.366 53.730 54.000 0.160 0.000 0.857 93 D CB 0.978 41.844 40.800 0.111 0.000 1.117 93 D HN 0.600 nan 8.370 nan 0.000 0.468 94 R N 1.845 122.484 120.500 0.231 0.000 2.083 94 R HA -0.075 4.264 4.340 -0.000 0.000 0.237 94 R C 0.162 176.569 176.300 0.178 0.000 1.137 94 R CA 1.149 57.414 56.100 0.274 0.000 0.951 94 R CB -0.315 30.129 30.300 0.240 0.000 0.851 94 R HN 0.590 nan 8.270 nan 0.000 0.434 95 S N -1.441 114.258 115.700 -0.002 0.000 4.107 95 S HA -0.061 4.409 4.470 -0.000 0.000 0.368 95 S C 0.490 174.717 174.600 -0.622 0.000 0.980 95 S CA 0.225 58.297 58.200 -0.214 0.000 1.056 95 S CB -1.821 61.307 63.200 -0.120 0.000 0.830 95 S HN 0.825 nan 8.310 nan 0.000 0.502 96 G N -0.308 108.295 108.800 -0.329 0.000 2.321 96 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 96 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 96 G C -0.120 174.645 174.900 -0.225 0.000 1.018 96 G CA 0.996 45.932 45.100 -0.274 0.000 0.855 96 G HN 0.843 nan 8.290 nan 0.000 0.507 97 F N -1.640 118.355 119.950 0.074 0.000 2.661 97 F HA 0.791 5.318 4.527 -0.000 0.000 0.347 97 F C 0.340 176.203 175.800 0.104 0.000 1.086 97 F CA -1.420 56.624 58.000 0.073 0.000 1.016 97 F CB 0.777 39.812 39.000 0.058 0.000 1.368 97 F HN -0.052 nan 8.300 nan 0.000 0.505 98 Q N -0.338 119.657 119.800 0.325 0.000 2.240 98 Q HA 0.240 4.580 4.340 -0.000 0.000 0.260 98 Q C -1.380 174.783 176.000 0.272 0.000 1.018 98 Q CA -0.704 55.252 55.803 0.254 0.000 0.898 98 Q CB 1.441 30.295 28.738 0.193 0.000 1.301 98 Q HN 0.743 nan 8.270 nan 0.000 0.469 99 Y N 2.124 122.525 120.300 0.169 0.000 2.888 99 Y HA 0.233 4.783 4.550 -0.000 0.000 0.341 99 Y C -0.741 175.271 175.900 0.187 0.000 1.241 99 Y CA 0.033 58.235 58.100 0.170 0.000 1.440 99 Y CB -0.120 38.446 38.460 0.176 0.000 1.517 99 Y HN 0.508 nan 8.280 nan 0.000 0.518 100 H N 1.577 120.556 119.070 -0.153 0.000 3.037 100 H HA 0.513 5.069 4.556 -0.000 0.000 0.355 100 H C 0.413 175.639 175.328 -0.171 0.000 1.263 100 H CA 0.020 55.975 56.048 -0.155 0.000 1.129 100 H CB 1.925 31.665 29.762 -0.037 0.000 1.861 100 H HN 0.664 nan 8.280 nan 0.000 0.546 101 G N 2.842 111.060 108.800 -0.971 0.000 2.514 101 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 101 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 101 G C 0.907 175.571 174.900 -0.392 0.000 1.150 101 G CA 0.447 45.156 45.100 -0.652 0.000 0.959 101 G HN 0.677 nan 8.290 nan 0.000 0.556 102 R N -0.036 120.306 120.500 -0.263 0.000 2.105 102 R HA 0.025 4.365 4.340 -0.000 0.000 0.239 102 R C 2.730 178.900 176.300 -0.217 0.000 1.135 102 R CA 1.794 57.771 56.100 -0.206 0.000 0.967 102 R CB -0.549 29.649 30.300 -0.171 0.000 0.861 102 R HN 0.364 nan 8.270 nan 0.000 0.442 103 V N 0.822 120.603 119.914 -0.222 0.000 2.358 103 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 103 V C 2.417 178.318 176.094 -0.322 0.000 1.047 103 V CA 1.761 63.947 62.300 -0.190 0.000 1.035 103 V CB -0.537 31.227 31.823 -0.098 0.000 0.658 103 V HN 0.378 nan 8.190 nan 0.000 0.452 104 Q N -0.190 119.325 119.800 -0.474 0.000 2.079 104 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 104 Q C 2.277 178.064 176.000 -0.355 0.000 0.974 104 Q CA 1.771 57.196 55.803 -0.630 0.000 0.840 104 Q CB -0.236 28.131 28.738 -0.619 0.000 0.898 104 Q HN 0.645 nan 8.270 nan 0.000 0.430 105 A N 0.364 123.016 122.820 -0.280 0.000 1.969 105 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 105 A C 1.842 179.313 177.584 -0.189 0.000 1.169 105 A CA 0.876 52.794 52.037 -0.198 0.000 0.635 105 A CB -0.376 18.517 19.000 -0.177 0.000 0.810 105 A HN 0.443 nan 8.150 nan 0.000 0.445 106 L N -1.503 119.586 121.223 -0.223 0.000 2.492 106 L HA 0.298 4.638 4.340 -0.000 0.000 0.223 106 L C 1.802 178.481 176.870 -0.319 0.000 1.132 106 L CA 1.332 56.032 54.840 -0.233 0.000 0.850 106 L CB -0.021 41.907 42.059 -0.219 0.000 0.966 106 L HN 0.262 nan 8.230 nan 0.000 0.454 107 A N -2.012 120.609 122.820 -0.331 0.000 2.594 107 A HA 0.310 4.630 4.320 -0.000 0.000 0.287 107 A C 0.533 178.015 177.584 -0.171 0.000 1.227 107 A CA -0.125 51.662 52.037 -0.416 0.000 0.952 107 A CB -0.092 18.740 19.000 -0.280 0.000 1.161 107 A HN 0.318 nan 8.150 nan 0.000 0.524 108 D N -0.859 119.456 120.400 -0.143 0.000 2.594 108 D HA 0.333 4.973 4.640 -0.000 0.000 0.256 108 D C 0.771 177.017 176.300 -0.090 0.000 1.393 108 D CA 0.806 54.760 54.000 -0.078 0.000 0.797 108 D CB 1.085 41.854 40.800 -0.052 0.000 1.110 108 D HN 0.347 nan 8.370 nan 0.000 0.495 109 A N 0.017 122.760 122.820 -0.128 0.000 2.628 109 A HA 0.631 4.951 4.320 -0.000 0.000 0.267 109 A C 0.909 178.424 177.584 -0.114 0.000 1.159 109 A CA 0.251 52.223 52.037 -0.107 0.000 0.972 109 A CB 0.762 19.692 19.000 -0.116 0.000 1.211 109 A HN 0.054 nan 8.150 nan 0.000 0.576 110 A N -0.538 122.198 122.820 -0.140 0.000 2.639 110 A HA 0.429 4.749 4.320 -0.000 0.000 0.221 110 A C 0.676 178.194 177.584 -0.110 0.000 0.879 110 A CA 0.239 52.198 52.037 -0.131 0.000 1.189 110 A CB -0.086 18.795 19.000 -0.198 0.000 1.231 110 A HN 0.213 nan 8.150 nan 0.000 0.457 111 R N 0.535 120.997 120.500 -0.063 0.000 2.509 111 R HA 0.127 4.467 4.340 -0.000 0.000 0.297 111 R C 0.569 176.887 176.300 0.029 0.000 0.951 111 R CA 1.038 57.139 56.100 0.003 0.000 1.103 111 R CB 0.441 30.751 30.300 0.017 0.000 1.283 111 R HN 0.396 nan 8.270 nan 0.000 0.534 112 E N -1.581 118.623 120.200 0.005 0.000 2.594 112 E HA 0.058 4.408 4.350 -0.000 0.000 0.173 112 E C -0.432 176.168 176.600 -0.000 0.000 0.905 112 E CA 0.373 56.780 56.400 0.012 0.000 1.344 112 E CB 0.068 29.776 29.700 0.013 0.000 1.156 112 E HN 0.128 nan 8.360 nan 0.000 0.578 113 A N 0.754 123.566 122.820 -0.012 0.000 2.430 113 A HA 0.684 5.004 4.320 -0.000 0.000 0.243 113 A C 1.451 179.029 177.584 -0.010 0.000 1.254 113 A CA 0.549 52.576 52.037 -0.018 0.000 0.914 113 A CB 0.131 19.110 19.000 -0.035 0.000 0.998 113 A HN 0.671 nan 8.150 nan 0.000 0.515 114 G N -1.825 106.975 108.800 0.001 0.000 2.370 114 G HA2 0.133 4.093 3.960 -0.000 0.000 0.174 114 G HA3 0.133 4.093 3.960 -0.000 0.000 0.174 114 G C -0.540 174.371 174.900 0.018 0.000 1.002 114 G CA 0.160 45.265 45.100 0.008 0.000 0.730 114 G HN 0.951 nan 8.290 nan 0.000 0.497 115 L N 0.161 121.396 121.223 0.021 0.000 2.506 115 L HA 0.923 5.263 4.340 -0.000 0.000 0.257 115 L C -1.078 175.829 176.870 0.061 0.000 0.964 115 L CA -0.898 53.967 54.840 0.042 0.000 0.836 115 L CB 2.005 44.082 42.059 0.031 0.000 1.384 115 L HN 0.133 nan 8.230 nan 0.000 0.410 116 Q N 1.897 121.762 119.800 0.107 0.000 2.873 116 Q HA 0.597 4.937 4.340 -0.000 0.000 0.297 116 Q C -1.334 174.827 176.000 0.269 0.000 1.064 116 Q CA -0.361 55.536 55.803 0.157 0.000 0.816 116 Q CB 1.588 30.409 28.738 0.138 0.000 1.481 116 Q HN 0.582 nan 8.270 nan 0.000 0.488 117 F N 0.000 120.025 119.950 0.125 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.080 58.000 0.133 0.000 1.383 117 F CB 0.000 39.095 39.000 0.158 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574