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 3i1t_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 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.003 54.000 0.006 0.000 0.868 2 D CB 0.000 40.803 40.800 0.006 0.000 0.688 3 K N 0.576 120.983 120.400 0.012 0.000 11.197 3 K HA -0.359 3.961 4.320 0.000 0.000 0.525 3 K C 1.309 177.912 176.600 0.005 0.000 0.404 3 K CA 2.330 58.628 56.287 0.019 0.000 1.896 3 K CB -0.993 31.528 32.500 0.034 0.000 0.797 3 K HN 0.253 nan 8.250 nan 0.000 1.255 4 K N 0.429 120.835 120.400 0.009 0.000 2.167 4 K HA 0.201 4.521 4.320 0.000 0.000 0.203 4 K C 1.617 178.204 176.600 -0.021 0.000 1.052 4 K CA 1.627 57.913 56.287 -0.003 0.000 0.956 4 K CB 0.080 32.591 32.500 0.018 0.000 0.735 4 K HN 0.304 nan 8.250 nan 0.000 0.451 5 S N -0.081 115.612 115.700 -0.012 0.000 2.547 5 S HA -0.001 4.469 4.470 0.000 0.000 0.235 5 S C 1.442 176.028 174.600 -0.023 0.000 0.980 5 S CA 0.776 58.966 58.200 -0.016 0.000 0.941 5 S CB 0.057 63.252 63.200 -0.008 0.000 0.763 5 S HN 0.428 nan 8.310 nan 0.000 0.532 6 A N 1.108 123.911 122.820 -0.028 0.000 2.013 6 A HA 0.244 4.564 4.320 0.000 0.000 0.204 6 A C 1.905 179.451 177.584 -0.062 0.000 1.262 6 A CA 0.027 52.044 52.037 -0.033 0.000 0.800 6 A CB -0.157 18.831 19.000 -0.020 0.000 0.909 6 A HN 0.336 nan 8.150 nan 0.000 0.472 7 R N 0.051 120.495 120.500 -0.094 0.000 2.089 7 R HA -0.109 4.231 4.340 0.000 0.000 0.222 7 R C 1.780 177.984 176.300 -0.161 0.000 1.151 7 R CA 1.930 57.919 56.100 -0.184 0.000 0.908 7 R CB -0.650 29.478 30.300 -0.286 0.000 0.813 7 R HN 0.272 nan 8.270 nan 0.000 0.440 8 I N 1.865 122.356 120.570 -0.131 0.000 2.203 8 I HA -0.454 3.716 4.170 0.000 0.000 0.237 8 I C 2.604 178.675 176.117 -0.077 0.000 0.993 8 I CA 2.522 63.765 61.300 -0.096 0.000 1.277 8 I CB -0.745 37.220 38.000 -0.059 0.000 0.984 8 I HN 0.422 nan 8.210 nan 0.000 0.402 9 R N 0.856 121.321 120.500 -0.059 0.000 2.120 9 R HA -0.153 4.187 4.340 0.000 0.000 0.234 9 R C 2.224 178.499 176.300 -0.042 0.000 1.123 9 R CA 1.335 57.410 56.100 -0.042 0.000 0.975 9 R CB -0.735 29.546 30.300 -0.032 0.000 0.866 9 R HN 0.377 nan 8.270 nan 0.000 0.446 10 R N 0.984 121.452 120.500 -0.053 0.000 2.094 10 R HA -0.122 4.218 4.340 0.000 0.000 0.239 10 R C 2.370 178.648 176.300 -0.038 0.000 1.137 10 R CA 1.965 58.039 56.100 -0.043 0.000 0.943 10 R CB -0.489 29.779 30.300 -0.054 0.000 0.850 10 R HN 0.397 nan 8.270 nan 0.000 0.433 11 A N 0.198 122.984 122.820 -0.056 0.000 2.169 11 A HA -0.016 4.304 4.320 0.000 0.000 0.212 11 A C 1.930 179.494 177.584 -0.034 0.000 1.153 11 A CA 0.942 52.953 52.037 -0.043 0.000 0.756 11 A CB -0.258 18.706 19.000 -0.059 0.000 0.813 11 A HN 0.238 nan 8.150 nan 0.000 0.471 12 T N -0.405 114.128 114.554 -0.036 0.000 2.881 12 T HA -0.131 4.219 4.350 0.000 0.000 0.270 12 T C 1.975 176.664 174.700 -0.019 0.000 1.068 12 T CA 1.434 63.518 62.100 -0.028 0.000 1.131 12 T CB -0.210 68.642 68.868 -0.028 0.000 0.871 12 T HN 0.650 nan 8.240 nan 0.000 0.479 13 R N 0.826 121.316 120.500 -0.017 0.000 2.090 13 R HA 0.088 4.428 4.340 0.000 0.000 0.228 13 R C 2.467 178.762 176.300 -0.008 0.000 1.110 13 R CA 1.212 57.305 56.100 -0.011 0.000 0.973 13 R CB -0.298 29.997 30.300 -0.008 0.000 0.869 13 R HN 0.348 nan 8.270 nan 0.000 0.440 14 A N 1.169 123.984 122.820 -0.010 0.000 1.874 14 A HA -0.040 4.280 4.320 0.000 0.000 0.214 14 A C 2.145 179.724 177.584 -0.008 0.000 1.189 14 A CA 0.839 52.872 52.037 -0.006 0.000 0.615 14 A CB -0.272 18.725 19.000 -0.006 0.000 0.830 14 A HN 0.330 nan 8.150 nan 0.000 0.443 15 R N -1.035 119.457 120.500 -0.014 0.000 2.096 15 R HA -0.075 4.265 4.340 0.000 0.000 0.235 15 R C 2.324 178.619 176.300 -0.008 0.000 1.127 15 R CA 1.536 57.629 56.100 -0.013 0.000 0.968 15 R CB -0.232 30.057 30.300 -0.018 0.000 0.861 15 R HN 0.273 nan 8.270 nan 0.000 0.440 16 R N 0.967 121.461 120.500 -0.009 0.000 2.119 16 R HA 0.029 4.369 4.340 0.000 0.000 0.222 16 R C 1.968 178.265 176.300 -0.004 0.000 1.088 16 R CA 1.133 57.229 56.100 -0.007 0.000 0.984 16 R CB -0.103 30.192 30.300 -0.009 0.000 0.884 16 R HN -0.028 nan 8.270 nan 0.000 0.447 17 K N 0.264 120.662 120.400 -0.003 0.000 2.057 17 K HA -0.079 4.241 4.320 0.000 0.000 0.207 17 K C 1.683 178.284 176.600 0.002 0.000 1.049 17 K CA 1.231 57.517 56.287 -0.001 0.000 0.931 17 K CB -0.231 32.270 32.500 0.000 0.000 0.714 17 K HN 0.230 nan 8.250 nan 0.000 0.440 18 L N 0.718 121.943 121.223 0.003 0.000 2.549 18 L HA -0.142 4.198 4.340 0.000 0.000 0.229 18 L C 2.222 179.096 176.870 0.006 0.000 1.158 18 L CA 0.533 55.378 54.840 0.007 0.000 0.842 18 L CB -0.041 42.024 42.059 0.009 0.000 0.952 18 L HN 0.175 nan 8.230 nan 0.000 0.452 19 Q N -0.182 119.619 119.800 0.002 0.000 2.297 19 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 19 Q C 1.892 177.893 176.000 0.002 0.000 0.931 19 Q CA 0.780 56.584 55.803 0.001 0.000 0.885 19 Q CB 0.243 28.980 28.738 -0.002 0.000 0.991 19 Q HN 0.345 nan 8.270 nan 0.000 0.498 20 E N -0.886 119.314 120.200 0.001 0.000 2.472 20 E HA -0.087 4.263 4.350 0.000 0.000 0.200 20 E C 0.697 177.299 176.600 0.003 0.000 1.046 20 E CA 0.437 56.838 56.400 0.001 0.000 0.871 20 E CB 0.246 29.947 29.700 0.001 0.000 0.806 20 E HN 0.345 nan 8.360 nan 0.000 0.533 21 L N -2.218 119.008 121.223 0.005 0.000 3.087 21 L HA 0.473 4.813 4.340 0.000 0.000 0.169 21 L C 1.296 178.171 176.870 0.009 0.000 1.276 21 L CA 0.160 55.005 54.840 0.007 0.000 0.865 21 L CB 0.090 42.155 42.059 0.010 0.000 1.368 21 L HN 0.185 nan 8.230 nan 0.000 0.548 22 G N -1.015 107.792 108.800 0.012 0.000 2.292 22 G HA2 0.370 4.330 3.960 0.000 0.000 0.194 22 G HA3 0.370 4.330 3.960 0.000 0.000 0.194 22 G C -0.396 174.516 174.900 0.021 0.000 1.329 22 G CA -0.293 44.815 45.100 0.014 0.000 1.100 22 G HN 0.965 nan 8.290 nan 0.000 0.470 23 A N -2.346 120.488 122.820 0.023 0.000 6.082 23 A HA 0.427 4.747 4.320 0.000 0.000 0.269 23 A C 0.991 178.596 177.584 0.035 0.000 2.078 23 A CA 2.594 54.650 52.037 0.032 0.000 0.711 23 A CB -1.980 17.044 19.000 0.040 0.000 1.114 23 A HN 2.979 nan 8.150 nan 0.000 0.371 24 T N -1.869 112.713 114.554 0.048 0.000 2.876 24 T HA 0.742 5.092 4.350 0.000 0.000 0.289 24 T C -0.469 174.271 174.700 0.066 0.000 1.014 24 T CA -0.261 61.868 62.100 0.049 0.000 0.986 24 T CB 1.533 70.431 68.868 0.050 0.000 1.021 24 T HN 1.044 nan 8.240 nan 0.000 0.458 25 R N 1.563 122.093 120.500 0.050 0.000 2.532 25 R HA 0.597 4.937 4.340 0.000 0.000 0.295 25 R C -0.875 175.453 176.300 0.046 0.000 0.968 25 R CA -1.108 55.019 56.100 0.044 0.000 0.916 25 R CB 1.308 31.611 30.300 0.005 0.000 1.124 25 R HN 0.482 nan 8.270 nan 0.000 0.463 26 L N 3.723 124.980 121.223 0.057 0.000 2.352 26 L HA 0.170 4.510 4.340 0.000 0.000 0.272 26 L C -0.626 176.213 176.870 -0.052 0.000 1.109 26 L CA -0.385 54.503 54.840 0.080 0.000 0.952 26 L CB 1.066 43.313 42.059 0.313 0.000 1.314 26 L HN 0.429 nan 8.230 nan 0.000 0.427 27 V N 5.385 125.297 119.914 -0.003 0.000 2.415 27 V HA -0.065 4.055 4.120 0.000 0.000 0.252 27 V C 0.864 177.012 176.094 0.089 0.000 1.043 27 V CA 0.218 62.526 62.300 0.014 0.000 1.149 27 V CB 0.290 32.136 31.823 0.038 0.000 1.143 27 V HN 0.507 nan 8.190 nan 0.000 0.478 28 V N 6.549 126.487 119.914 0.040 0.000 2.149 28 V HA 0.110 4.230 4.120 0.000 0.000 0.245 28 V C 0.807 177.020 176.094 0.197 0.000 1.349 28 V CA -0.300 62.078 62.300 0.130 0.000 1.289 28 V CB -0.466 31.439 31.823 0.137 0.000 1.401 28 V HN 0.875 nan 8.190 nan 0.000 0.501 29 H N 6.507 125.685 119.070 0.180 0.000 3.089 29 H HA 0.189 4.745 4.556 0.000 0.000 0.262 29 H C 0.662 176.051 175.328 0.102 0.000 1.160 29 H CA -0.288 55.899 56.048 0.231 0.000 1.482 29 H CB 0.292 30.171 29.762 0.194 0.000 1.511 29 H HN 0.718 nan 8.280 nan 0.000 0.483 30 R N 3.508 123.595 120.500 -0.689 0.000 2.641 30 R HA 0.148 4.488 4.340 0.000 0.000 0.269 30 R C -0.652 175.326 176.300 -0.537 0.000 1.074 30 R CA 0.002 55.664 56.100 -0.730 0.000 1.133 30 R CB 0.822 30.362 30.300 -1.267 0.000 1.029 30 R HN 0.650 nan 8.270 nan 0.000 0.488 31 T N 2.379 116.798 114.554 -0.224 0.000 2.885 31 T HA 0.311 4.661 4.350 0.000 0.000 0.322 31 T C -2.309 172.398 174.700 0.011 0.000 1.387 31 T CA -1.601 60.464 62.100 -0.058 0.000 1.041 31 T CB 1.749 70.693 68.868 0.126 0.000 1.287 31 T HN 0.438 nan 8.240 nan 0.000 0.491 32 P HA -0.137 nan 4.420 nan 0.000 0.214 32 P C 1.343 178.719 177.300 0.126 0.000 1.164 32 P CA 1.516 64.675 63.100 0.098 0.000 0.942 32 P CB 0.088 31.852 31.700 0.107 0.000 0.791 33 R N -2.722 117.853 120.500 0.124 0.000 2.193 33 R HA -0.002 4.338 4.340 0.000 0.000 0.213 33 R C 0.469 176.418 176.300 -0.586 0.000 1.055 33 R CA 0.910 56.959 56.100 -0.085 0.000 0.995 33 R CB 0.001 30.374 30.300 0.122 0.000 0.893 33 R HN 0.416 nan 8.270 nan 0.000 0.459 34 H N -2.500 116.470 119.070 -0.167 0.000 3.015 34 H HA 0.490 5.046 4.556 0.000 0.000 0.282 34 H C -1.128 174.021 175.328 -0.298 0.000 1.508 34 H CA -0.716 55.163 56.048 -0.282 0.000 1.209 34 H CB 1.458 31.069 29.762 -0.252 0.000 1.869 34 H HN -0.208 nan 8.280 nan 0.000 0.591 35 I N 0.695 121.030 120.570 -0.393 0.000 2.787 35 I HA 0.221 4.391 4.170 0.000 0.000 0.294 35 I C -1.380 174.355 176.117 -0.636 0.000 1.365 35 I CA -0.564 60.532 61.300 -0.341 0.000 1.029 35 I CB 1.667 39.539 38.000 -0.214 0.000 1.313 35 I HN 0.574 nan 8.210 nan 0.000 0.431 36 Y N 2.701 123.022 120.300 0.035 0.000 2.693 36 Y HA 0.885 5.435 4.550 0.000 0.000 0.331 36 Y C 0.184 176.125 175.900 0.069 0.000 1.092 36 Y CA -0.898 57.243 58.100 0.069 0.000 1.131 36 Y CB 2.098 40.633 38.460 0.125 0.000 1.318 36 Y HN 0.653 nan 8.280 nan 0.000 0.510 37 A N 1.308 124.281 122.820 0.255 0.000 2.596 37 A HA 0.610 4.930 4.320 0.000 0.000 0.305 37 A C -1.900 175.766 177.584 0.137 0.000 1.032 37 A CA -0.863 51.276 52.037 0.171 0.000 0.776 37 A CB 1.097 20.176 19.000 0.131 0.000 1.253 37 A HN 0.671 nan 8.150 nan 0.000 0.402 38 Q N 0.728 120.593 119.800 0.109 0.000 2.472 38 Q HA 0.699 5.039 4.340 0.000 0.000 0.281 38 Q C -1.600 174.439 176.000 0.064 0.000 0.997 38 Q CA -1.090 54.760 55.803 0.077 0.000 0.828 38 Q CB 1.990 30.765 28.738 0.061 0.000 1.443 38 Q HN 0.660 nan 8.270 nan 0.000 0.390 39 V N 2.397 122.342 119.914 0.052 0.000 2.394 39 V HA 0.507 4.627 4.120 0.000 0.000 0.282 39 V C -0.409 175.704 176.094 0.033 0.000 1.031 39 V CA -0.422 61.907 62.300 0.048 0.000 0.881 39 V CB 1.197 33.048 31.823 0.046 0.000 0.982 39 V HN 0.631 nan 8.190 nan 0.000 0.451 40 I N 4.427 125.015 120.570 0.030 0.000 2.476 40 I HA 0.521 4.691 4.170 0.000 0.000 0.281 40 I C 0.598 176.727 176.117 0.020 0.000 1.040 40 I CA -0.548 60.763 61.300 0.019 0.000 1.094 40 I CB 1.628 39.634 38.000 0.010 0.000 1.219 40 I HN 0.675 nan 8.210 nan 0.000 0.450 41 A N 7.612 130.442 122.820 0.017 0.000 2.507 41 A HA 0.265 4.585 4.320 0.000 0.000 0.235 41 A C -2.147 175.445 177.584 0.012 0.000 1.070 41 A CA -0.720 51.327 52.037 0.016 0.000 0.768 41 A CB -0.544 18.464 19.000 0.014 0.000 1.011 41 A HN 0.500 nan 8.150 nan 0.000 0.502 42 P HA 0.040 nan 4.420 nan 0.000 0.238 42 P C -0.136 177.167 177.300 0.005 0.000 1.679 42 P CA 0.815 63.921 63.100 0.009 0.000 1.080 42 P CB -0.209 31.497 31.700 0.010 0.000 1.961 43 N N -0.025 118.677 118.700 0.002 0.000 1.910 43 N HA 0.005 4.745 4.740 0.000 0.000 0.254 43 N C 1.175 176.683 175.510 -0.004 0.000 1.331 43 N CA 0.836 53.886 53.050 -0.001 0.000 0.775 43 N CB -0.373 38.114 38.487 -0.000 0.000 1.288 43 N HN 0.252 nan 8.380 nan 0.000 0.522 44 G N 0.563 109.360 108.800 -0.004 0.000 2.383 44 G HA2 -0.393 3.567 3.960 0.000 0.000 0.229 44 G HA3 -0.393 3.567 3.960 0.000 0.000 0.229 44 G C 0.986 175.879 174.900 -0.011 0.000 1.089 44 G CA 1.151 46.245 45.100 -0.009 0.000 0.640 44 G HN 0.678 nan 8.290 nan 0.000 0.510 45 S N 0.738 116.433 115.700 -0.009 0.000 2.406 45 S HA 0.004 4.474 4.470 0.000 0.000 0.211 45 S C 1.107 175.703 174.600 -0.008 0.000 1.045 45 S CA 1.571 59.765 58.200 -0.010 0.000 1.058 45 S CB -0.355 62.841 63.200 -0.008 0.000 1.044 45 S HN 0.728 nan 8.310 nan 0.000 0.413 46 E N 1.206 121.404 120.200 -0.004 0.000 2.417 46 E HA 0.081 4.431 4.350 0.000 0.000 0.261 46 E C -1.236 175.365 176.600 0.002 0.000 1.000 46 E CA -0.175 56.224 56.400 -0.001 0.000 0.919 46 E CB 0.505 30.206 29.700 0.002 0.000 0.955 46 E HN 0.235 nan 8.360 nan 0.000 0.455 47 V N 8.049 127.964 119.914 0.002 0.000 2.247 47 V HA 0.035 4.155 4.120 0.000 0.000 0.262 47 V C 1.465 177.565 176.094 0.011 0.000 1.096 47 V CA -0.193 62.111 62.300 0.006 0.000 0.895 47 V CB 0.239 32.064 31.823 0.003 0.000 1.141 47 V HN 0.844 nan 8.190 nan 0.000 0.478 48 L N 3.531 124.763 121.223 0.015 0.000 1.957 48 L HA -0.157 4.183 4.340 0.000 0.000 0.228 48 L C 0.801 177.682 176.870 0.019 0.000 1.086 48 L CA 1.838 56.689 54.840 0.017 0.000 0.796 48 L CB -0.178 41.893 42.059 0.021 0.000 0.900 48 L HN 0.457 nan 8.230 nan 0.000 0.439 49 V N -2.600 117.329 119.914 0.025 0.000 3.074 49 V HA 0.859 4.979 4.120 0.000 0.000 0.314 49 V C -0.606 175.508 176.094 0.034 0.000 1.117 49 V CA -0.476 61.840 62.300 0.027 0.000 1.014 49 V CB 1.629 33.469 31.823 0.029 0.000 1.057 49 V HN 0.270 nan 8.190 nan 0.000 0.438 50 A N 1.159 124.001 122.820 0.036 0.000 2.547 50 A HA 0.856 5.176 4.320 0.000 0.000 0.300 50 A C -0.877 176.737 177.584 0.051 0.000 1.061 50 A CA 0.164 52.230 52.037 0.049 0.000 0.808 50 A CB 1.022 20.051 19.000 0.047 0.000 1.304 50 A HN 2.019 nan 8.150 nan 0.000 0.393 51 A N 1.570 124.425 122.820 0.058 0.000 2.374 51 A HA 0.959 5.279 4.320 0.000 0.000 0.305 51 A C 0.003 177.620 177.584 0.055 0.000 1.053 51 A CA 0.031 52.096 52.037 0.045 0.000 0.726 51 A CB 1.533 20.547 19.000 0.024 0.000 1.229 51 A HN 1.396 nan 8.150 nan 0.000 0.431 52 S N -0.582 115.142 115.700 0.040 0.000 3.359 52 S HA 0.654 5.124 4.470 0.000 0.000 0.323 52 S C 1.291 175.843 174.600 -0.080 0.000 1.143 52 S CA 0.341 58.534 58.200 -0.011 0.000 0.989 52 S CB 1.016 64.289 63.200 0.121 0.000 1.375 52 S HN 1.119 nan 8.310 nan 0.000 0.728 53 T N -1.537 112.913 114.554 -0.174 0.000 3.056 53 T HA 0.129 4.479 4.350 0.000 0.000 0.241 53 T C 1.651 176.344 174.700 -0.012 0.000 1.006 53 T CA 0.833 62.863 62.100 -0.116 0.000 1.115 53 T CB -0.654 68.105 68.868 -0.182 0.000 0.939 53 T HN 0.223 nan 8.240 nan 0.000 0.462 54 V N 1.972 121.903 119.914 0.027 0.000 2.828 54 V HA -0.019 4.101 4.120 0.000 0.000 0.260 54 V C 0.723 176.842 176.094 0.041 0.000 1.101 54 V CA 1.145 63.481 62.300 0.060 0.000 1.123 54 V CB -0.976 30.857 31.823 0.017 0.000 0.704 54 V HN 0.576 nan 8.190 nan 0.000 0.493 55 E N 0.114 120.335 120.200 0.034 0.000 2.418 55 E HA 0.012 4.362 4.350 0.000 0.000 0.261 55 E C 0.985 177.592 176.600 0.012 0.000 1.070 55 E CA -0.279 56.135 56.400 0.024 0.000 0.931 55 E CB 0.356 30.070 29.700 0.023 0.000 0.954 55 E HN 0.044 nan 8.360 nan 0.000 0.439 56 K N 1.605 122.011 120.400 0.010 0.000 2.217 56 K HA -0.052 4.268 4.320 0.000 0.000 0.202 56 K C 1.118 177.719 176.600 0.000 0.000 1.051 56 K CA 0.710 57.000 56.287 0.006 0.000 0.952 56 K CB -0.076 32.427 32.500 0.006 0.000 0.736 56 K HN 0.557 nan 8.250 nan 0.000 0.453 57 A N 0.665 123.485 122.820 0.000 0.000 2.281 57 A HA 0.108 4.428 4.320 0.000 0.000 0.231 57 A C 0.967 178.546 177.584 -0.009 0.000 1.317 57 A CA 0.388 52.423 52.037 -0.003 0.000 0.959 57 A CB -0.366 18.633 19.000 -0.001 0.000 0.900 57 A HN 0.248 nan 8.150 nan 0.000 0.497 58 I N -3.085 117.477 120.570 -0.013 0.000 5.007 58 I HA 0.120 4.290 4.170 0.000 0.000 0.323 58 I C 2.177 178.279 176.117 -0.025 0.000 1.195 58 I CA 0.795 62.082 61.300 -0.022 0.000 1.407 58 I CB -0.464 37.516 38.000 -0.033 0.000 1.544 58 I HN 0.086 nan 8.210 nan 0.000 0.505 59 A N 0.752 123.560 122.820 -0.020 0.000 2.084 59 A HA -0.203 4.117 4.320 0.000 0.000 0.221 59 A C 2.128 179.702 177.584 -0.017 0.000 1.161 59 A CA 1.764 53.788 52.037 -0.021 0.000 0.653 59 A CB -0.430 18.564 19.000 -0.009 0.000 0.802 59 A HN 0.396 nan 8.150 nan 0.000 0.457 60 E N -0.491 119.701 120.200 -0.013 0.000 2.023 60 E HA -0.204 4.146 4.350 0.000 0.000 0.196 60 E C 1.478 178.071 176.600 -0.012 0.000 1.003 60 E CA 1.381 57.774 56.400 -0.010 0.000 0.809 60 E CB -0.158 29.538 29.700 -0.008 0.000 0.755 60 E HN 0.798 nan 8.360 nan 0.000 0.449 61 Q N 0.447 120.238 119.800 -0.015 0.000 2.341 61 Q HA 0.147 4.487 4.340 0.000 0.000 0.325 61 Q C -0.893 175.095 176.000 -0.020 0.000 0.920 61 Q CA -0.190 55.604 55.803 -0.015 0.000 1.065 61 Q CB 0.249 28.978 28.738 -0.015 0.000 1.218 61 Q HN -0.026 nan 8.270 nan 0.000 0.434 62 L N 1.419 122.628 121.223 -0.024 0.000 2.342 62 L HA 0.326 4.666 4.340 0.000 0.000 0.276 62 L C 0.445 177.301 176.870 -0.022 0.000 0.997 62 L CA 0.026 54.845 54.840 -0.035 0.000 0.838 62 L CB 1.446 43.469 42.059 -0.060 0.000 1.224 62 L HN 0.184 nan 8.230 nan 0.000 0.416 63 K N 4.630 125.031 120.400 0.002 0.000 2.103 63 K HA -0.071 4.249 4.320 0.000 0.000 0.204 63 K C -0.873 175.780 176.600 0.088 0.000 1.052 63 K CA 0.922 57.230 56.287 0.035 0.000 0.945 63 K CB 0.273 32.795 32.500 0.037 0.000 0.722 63 K HN 0.605 nan 8.250 nan 0.000 0.443 64 Y N -0.202 120.043 120.300 -0.091 0.000 2.333 64 Y HA 0.048 4.598 4.550 0.000 0.000 0.319 64 Y C 0.350 176.152 175.900 -0.165 0.000 1.200 64 Y CA -0.499 57.526 58.100 -0.126 0.000 1.084 64 Y CB 1.053 39.449 38.460 -0.107 0.000 1.268 64 Y HN 0.043 nan 8.280 nan 0.000 0.422 65 T N 0.381 114.452 114.554 -0.804 0.000 3.139 65 T HA 0.084 4.434 4.350 0.000 0.000 0.267 65 T C 0.949 175.381 174.700 -0.446 0.000 1.164 65 T CA 0.934 62.662 62.100 -0.620 0.000 1.075 65 T CB -0.153 68.195 68.868 -0.867 0.000 0.904 65 T HN 0.844 nan 8.240 nan 0.000 0.540 66 G N 1.345 109.974 108.800 -0.284 0.000 4.766 66 G HA2 0.479 4.439 3.960 0.000 0.000 0.331 66 G HA3 0.479 4.439 3.960 0.000 0.000 0.331 66 G C -0.673 174.345 174.900 0.197 0.000 1.473 66 G CA -0.686 44.458 45.100 0.073 0.000 1.076 66 G HN 0.357 nan 8.290 nan 0.000 0.544 67 N N 0.174 118.910 118.700 0.060 0.000 2.380 67 N HA 0.281 5.021 4.740 0.000 0.000 0.290 67 N C 1.277 176.765 175.510 -0.036 0.000 1.236 67 N CA -0.884 52.179 53.050 0.021 0.000 0.780 67 N CB 2.025 40.536 38.487 0.041 0.000 1.438 67 N HN -0.042 nan 8.380 nan 0.000 0.491 68 K N 0.462 120.833 120.400 -0.047 0.000 2.108 68 K HA -0.280 4.040 4.320 0.000 0.000 0.219 68 K C 0.443 177.010 176.600 -0.055 0.000 1.054 68 K CA 2.665 58.916 56.287 -0.059 0.000 0.945 68 K CB -0.329 32.139 32.500 -0.053 0.000 0.728 68 K HN 0.655 nan 8.250 nan 0.000 0.462 69 D N -0.397 119.977 120.400 -0.043 0.000 2.077 69 D HA -0.107 4.533 4.640 0.000 0.000 0.197 69 D C 1.918 178.186 176.300 -0.054 0.000 0.983 69 D CA 1.674 55.648 54.000 -0.043 0.000 0.841 69 D CB -1.053 39.728 40.800 -0.032 0.000 0.992 69 D HN 0.320 nan 8.370 nan 0.000 0.450 70 A N 1.412 124.200 122.820 -0.054 0.000 1.883 70 A HA -0.231 4.089 4.320 0.000 0.000 0.222 70 A C 1.870 179.401 177.584 -0.088 0.000 1.339 70 A CA 2.800 54.787 52.037 -0.082 0.000 0.692 70 A CB -1.274 17.667 19.000 -0.098 0.000 0.845 70 A HN 0.326 nan 8.150 nan 0.000 0.467 71 A N -1.945 120.823 122.820 -0.086 0.000 3.029 71 A HA 0.567 4.887 4.320 0.000 0.000 0.251 71 A C 0.889 178.424 177.584 -0.081 0.000 1.749 71 A CA 1.112 53.097 52.037 -0.086 0.000 1.386 71 A CB -1.110 17.832 19.000 -0.096 0.000 1.043 71 A HN 1.781 nan 8.150 nan 0.000 0.638 72 A N -1.257 121.519 122.820 -0.075 0.000 1.790 72 A HA 0.434 4.754 4.320 0.000 0.000 0.174 72 A C 1.789 179.335 177.584 -0.063 0.000 2.050 72 A CA 0.998 52.990 52.037 -0.074 0.000 1.622 72 A CB -1.123 17.835 19.000 -0.070 0.000 1.619 72 A HN 1.308 nan 8.150 nan 0.000 0.280 73 A N 0.354 123.139 122.820 -0.058 0.000 1.898 73 A HA 0.121 4.441 4.320 0.000 0.000 0.216 73 A C 1.945 179.499 177.584 -0.049 0.000 1.181 73 A CA 2.085 54.092 52.037 -0.050 0.000 0.620 73 A CB -0.928 18.041 19.000 -0.051 0.000 0.819 73 A HN 0.859 nan 8.150 nan 0.000 0.442 74 V N 0.155 120.035 119.914 -0.057 0.000 2.688 74 V HA -0.190 3.930 4.120 0.000 0.000 0.256 74 V C 2.662 178.733 176.094 -0.038 0.000 1.084 74 V CA 1.705 63.978 62.300 -0.046 0.000 1.103 74 V CB -1.435 30.358 31.823 -0.051 0.000 0.688 74 V HN 0.621 nan 8.190 nan 0.000 0.480 75 G N 0.202 108.969 108.800 -0.055 0.000 2.408 75 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 75 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 75 G C 1.562 176.427 174.900 -0.058 0.000 1.150 75 G CA 0.961 46.018 45.100 -0.073 0.000 0.776 75 G HN 0.507 nan 8.290 nan 0.000 0.542 76 K N 1.158 121.531 120.400 -0.045 0.000 2.147 76 K HA 0.185 4.505 4.320 0.000 0.000 0.205 76 K C 2.473 179.059 176.600 -0.023 0.000 1.049 76 K CA 1.491 57.758 56.287 -0.032 0.000 0.936 76 K CB -0.444 32.039 32.500 -0.028 0.000 0.722 76 K HN 0.192 nan 8.250 nan 0.000 0.446 77 A N 0.004 122.811 122.820 -0.022 0.000 1.835 77 A HA -0.026 4.294 4.320 0.000 0.000 0.213 77 A C 2.257 179.838 177.584 -0.005 0.000 1.210 77 A CA 1.508 53.538 52.037 -0.012 0.000 0.605 77 A CB -0.906 18.088 19.000 -0.011 0.000 0.860 77 A HN 0.066 nan 8.150 nan 0.000 0.447 78 V N 0.451 120.362 119.914 -0.004 0.000 2.324 78 V HA -0.312 3.808 4.120 0.000 0.000 0.250 78 V C 3.050 179.143 176.094 -0.001 0.000 1.060 78 V CA 2.148 64.452 62.300 0.006 0.000 1.042 78 V CB -1.488 30.342 31.823 0.013 0.000 0.650 78 V HN 0.626 nan 8.190 nan 0.000 0.450 79 A N -0.327 122.481 122.820 -0.019 0.000 1.865 79 A HA -0.240 4.080 4.320 0.000 0.000 0.217 79 A C 2.239 179.822 177.584 -0.001 0.000 1.191 79 A CA 1.912 53.939 52.037 -0.017 0.000 0.623 79 A CB -0.478 18.505 19.000 -0.029 0.000 0.826 79 A HN 0.566 nan 8.150 nan 0.000 0.444 80 E N -0.218 119.980 120.200 -0.002 0.000 2.077 80 E HA -0.178 4.172 4.350 0.000 0.000 0.193 80 E C 2.277 178.881 176.600 0.007 0.000 0.989 80 E CA 1.179 57.580 56.400 0.002 0.000 0.800 80 E CB -0.332 29.367 29.700 -0.000 0.000 0.746 80 E HN 0.625 nan 8.360 nan 0.000 0.452 81 R N 0.554 121.059 120.500 0.009 0.000 2.092 81 R HA 0.002 4.342 4.340 0.000 0.000 0.231 81 R C 2.303 178.614 176.300 0.017 0.000 1.119 81 R CA 1.075 57.183 56.100 0.013 0.000 0.970 81 R CB -0.285 30.024 30.300 0.016 0.000 0.864 81 R HN 0.067 nan 8.270 nan 0.000 0.440 82 A N 1.011 123.843 122.820 0.020 0.000 2.119 82 A HA -0.081 4.239 4.320 0.000 0.000 0.217 82 A C 1.963 179.562 177.584 0.025 0.000 1.153 82 A CA 0.745 52.798 52.037 0.026 0.000 0.692 82 A CB -0.136 18.884 19.000 0.033 0.000 0.799 82 A HN 0.215 nan 8.150 nan 0.000 0.458 83 L N -1.088 120.146 121.223 0.019 0.000 2.446 83 L HA 0.093 4.433 4.340 0.000 0.000 0.219 83 L C 2.008 178.887 176.870 0.016 0.000 1.116 83 L CA 1.303 56.154 54.840 0.018 0.000 0.844 83 L CB -0.215 41.853 42.059 0.015 0.000 0.970 83 L HN 0.352 nan 8.230 nan 0.000 0.457 84 E N 0.346 120.555 120.200 0.014 0.000 2.007 84 E HA -0.191 4.159 4.350 0.000 0.000 0.194 84 E C 1.667 178.275 176.600 0.013 0.000 0.999 84 E CA 1.182 57.589 56.400 0.012 0.000 0.811 84 E CB 0.077 29.784 29.700 0.011 0.000 0.762 84 E HN 0.295 nan 8.360 nan 0.000 0.450 85 K N -0.725 119.683 120.400 0.015 0.000 2.486 85 K HA 0.012 4.332 4.320 0.000 0.000 0.194 85 K C 1.087 177.697 176.600 0.016 0.000 1.033 85 K CA 0.781 57.077 56.287 0.014 0.000 1.004 85 K CB 0.253 32.762 32.500 0.015 0.000 0.798 85 K HN 0.398 nan 8.250 nan 0.000 0.495 86 G N 1.622 110.432 108.800 0.018 0.000 2.141 86 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 86 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 86 G C 0.173 175.087 174.900 0.023 0.000 0.984 86 G CA -0.223 44.888 45.100 0.019 0.000 0.660 86 G HN 0.195 nan 8.290 nan 0.000 0.525 87 I N 2.005 122.590 120.570 0.025 0.000 2.397 87 I HA 0.168 4.338 4.170 0.000 0.000 0.291 87 I C 1.104 177.245 176.117 0.039 0.000 1.125 87 I CA 0.363 61.682 61.300 0.031 0.000 1.961 87 I CB -1.100 36.919 38.000 0.031 0.000 1.508 87 I HN 0.493 nan 8.210 nan 0.000 0.886 88 K N 3.623 124.046 120.400 0.039 0.000 2.123 88 K HA 0.395 4.715 4.320 0.000 0.000 0.259 88 K C -0.143 176.491 176.600 0.056 0.000 0.960 88 K CA -0.672 55.644 56.287 0.048 0.000 0.872 88 K CB 2.133 34.658 32.500 0.042 0.000 1.079 88 K HN 0.330 nan 8.250 nan 0.000 0.440 89 D N 0.858 121.303 120.400 0.076 0.000 5.896 89 D HA -0.156 4.484 4.640 0.000 0.000 0.234 89 D C -0.809 175.540 176.300 0.082 0.000 1.700 89 D CA 0.902 54.950 54.000 0.081 0.000 1.455 89 D CB -0.224 40.608 40.800 0.052 0.000 0.624 89 D HN 0.599 nan 8.370 nan 0.000 0.340 90 V N 0.401 120.382 119.914 0.112 0.000 4.318 90 V HA 0.771 4.891 4.120 0.000 0.000 0.317 90 V C -0.316 175.858 176.094 0.135 0.000 1.676 90 V CA -0.096 62.267 62.300 0.106 0.000 0.863 90 V CB 1.333 33.220 31.823 0.105 0.000 1.083 90 V HN 0.624 nan 8.190 nan 0.000 0.468 91 S N 0.282 116.074 115.700 0.153 0.000 2.536 91 S HA 0.764 5.234 4.470 0.000 0.000 0.287 91 S C -1.449 173.309 174.600 0.263 0.000 1.101 91 S CA -0.107 58.203 58.200 0.184 0.000 0.950 91 S CB 1.851 65.114 63.200 0.105 0.000 1.056 91 S HN 0.785 nan 8.310 nan 0.000 0.481 92 F N 3.636 123.684 119.950 0.163 0.000 2.391 92 F HA 0.322 4.849 4.527 0.000 0.000 0.359 92 F C 0.035 175.910 175.800 0.124 0.000 1.122 92 F CA -0.967 57.133 58.000 0.167 0.000 1.120 92 F CB 0.507 39.673 39.000 0.278 0.000 1.142 92 F HN 0.509 nan 8.300 nan 0.000 0.483 93 D N 6.769 126.972 120.400 -0.329 0.000 2.428 93 D HA 0.097 4.737 4.640 0.000 0.000 0.221 93 D C 1.016 177.033 176.300 -0.473 0.000 1.123 93 D CA -0.375 53.460 54.000 -0.275 0.000 0.869 93 D CB 0.744 41.461 40.800 -0.138 0.000 1.032 93 D HN 0.814 nan 8.370 nan 0.000 0.506 94 R N 1.504 121.821 120.500 -0.305 0.000 2.339 94 R HA 0.037 4.377 4.340 0.000 0.000 0.199 94 R C 0.386 176.729 176.300 0.071 0.000 1.018 94 R CA -0.078 55.935 56.100 -0.146 0.000 1.036 94 R CB -0.193 30.230 30.300 0.206 0.000 0.899 94 R HN 0.226 nan 8.270 nan 0.000 0.473 95 S N -0.212 115.490 115.700 0.004 0.000 3.812 95 S HA -0.110 4.360 4.470 0.000 0.000 0.341 95 S C 1.074 175.591 174.600 -0.140 0.000 1.057 95 S CA 0.661 58.871 58.200 0.016 0.000 1.015 95 S CB -1.730 61.584 63.200 0.191 0.000 0.893 95 S HN 1.006 nan 8.310 nan 0.000 0.476 96 G N -0.259 108.480 108.800 -0.101 0.000 2.377 96 G HA2 -0.358 3.602 3.960 0.000 0.000 0.250 96 G HA3 -0.358 3.602 3.960 0.000 0.000 0.250 96 G C 0.034 174.856 174.900 -0.131 0.000 1.039 96 G CA 0.426 45.427 45.100 -0.165 0.000 0.625 96 G HN 0.741 nan 8.290 nan 0.000 0.526 97 F N 2.328 122.313 119.950 0.057 0.000 2.541 97 F HA 0.514 5.041 4.527 0.000 0.000 0.378 97 F C 1.090 176.964 175.800 0.123 0.000 1.068 97 F CA -0.195 57.851 58.000 0.077 0.000 1.199 97 F CB 0.633 39.671 39.000 0.063 0.000 1.091 97 F HN 0.256 nan 8.300 nan 0.000 0.555 98 Q N 2.233 122.216 119.800 0.305 0.000 2.352 98 Q HA -0.163 4.177 4.340 0.000 0.000 0.326 98 Q C -0.751 175.462 176.000 0.355 0.000 1.135 98 Q CA 0.640 56.612 55.803 0.282 0.000 1.000 98 Q CB 0.110 28.993 28.738 0.241 0.000 1.237 98 Q HN 0.597 nan 8.270 nan 0.000 0.409 99 Y N 5.207 125.659 120.300 0.253 0.000 2.724 99 Y HA 0.157 4.707 4.550 0.000 0.000 0.332 99 Y C 0.233 176.296 175.900 0.270 0.000 1.276 99 Y CA 0.358 58.625 58.100 0.279 0.000 1.597 99 Y CB -0.160 38.462 38.460 0.271 0.000 1.584 99 Y HN 0.834 nan 8.280 nan 0.000 0.478 100 H N 0.687 119.663 119.070 -0.158 0.000 3.640 100 H HA 0.258 4.814 4.556 0.000 0.000 0.240 100 H C 0.510 175.768 175.328 -0.117 0.000 1.003 100 H CA 0.717 56.701 56.048 -0.106 0.000 1.082 100 H CB 0.348 30.122 29.762 0.020 0.000 1.327 100 H HN 0.669 nan 8.280 nan 0.000 0.692 101 G N 1.068 109.490 108.800 -0.630 0.000 2.851 101 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 101 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 101 G C 1.037 175.743 174.900 -0.324 0.000 1.894 101 G CA -0.288 44.435 45.100 -0.628 0.000 0.732 101 G HN 0.091 nan 8.290 nan 0.000 0.802 102 R N -0.295 120.064 120.500 -0.235 0.000 2.117 102 R HA -0.111 4.229 4.340 0.000 0.000 0.243 102 R C 2.546 178.767 176.300 -0.131 0.000 1.143 102 R CA 1.590 57.593 56.100 -0.162 0.000 0.968 102 R CB -0.555 29.658 30.300 -0.144 0.000 0.863 102 R HN 0.251 nan 8.270 nan 0.000 0.444 103 V N 0.517 120.367 119.914 -0.108 0.000 2.323 103 V HA -0.243 3.877 4.120 0.000 0.000 0.244 103 V C 2.404 178.385 176.094 -0.187 0.000 1.041 103 V CA 1.734 64.047 62.300 0.023 0.000 1.025 103 V CB -0.573 31.347 31.823 0.162 0.000 0.656 103 V HN 0.371 nan 8.190 nan 0.000 0.451 104 Q N -0.236 119.294 119.800 -0.450 0.000 2.234 104 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 104 Q C 2.082 177.866 176.000 -0.361 0.000 0.980 104 Q CA 1.872 57.221 55.803 -0.757 0.000 0.869 104 Q CB -0.119 28.272 28.738 -0.579 0.000 0.912 104 Q HN 0.679 nan 8.270 nan 0.000 0.436 105 A N 0.078 122.754 122.820 -0.240 0.000 1.887 105 A HA -0.046 4.274 4.320 0.000 0.000 0.212 105 A C 1.821 179.313 177.584 -0.153 0.000 1.198 105 A CA 0.508 52.451 52.037 -0.157 0.000 0.628 105 A CB -0.556 18.366 19.000 -0.131 0.000 0.847 105 A HN 0.418 nan 8.150 nan 0.000 0.449 106 L N 0.210 121.347 121.223 -0.143 0.000 2.127 106 L HA -0.114 4.226 4.340 0.000 0.000 0.211 106 L C 2.454 179.167 176.870 -0.261 0.000 1.089 106 L CA 1.889 56.650 54.840 -0.131 0.000 0.757 106 L CB -0.785 41.249 42.059 -0.041 0.000 0.899 106 L HN 0.395 nan 8.230 nan 0.000 0.434 107 A N 0.493 123.073 122.820 -0.399 0.000 1.819 107 A HA -0.238 4.082 4.320 0.000 0.000 0.215 107 A C 1.846 178.990 177.584 -0.733 0.000 1.226 107 A CA 1.579 53.085 52.037 -0.886 0.000 0.608 107 A CB -1.350 17.256 19.000 -0.658 0.000 0.877 107 A HN 0.624 nan 8.150 nan 0.000 0.452 108 D N 0.638 120.903 120.400 -0.225 0.000 2.315 108 D HA 0.037 4.677 4.640 0.000 0.000 0.211 108 D C 1.091 177.346 176.300 -0.074 0.000 0.977 108 D CA 1.021 55.038 54.000 0.028 0.000 0.894 108 D CB -0.521 40.365 40.800 0.143 0.000 0.910 108 D HN 0.388 nan 8.370 nan 0.000 0.490 109 A N -0.434 122.292 122.820 -0.155 0.000 2.426 109 A HA 0.580 4.900 4.320 0.000 0.000 0.247 109 A C 1.259 178.752 177.584 -0.152 0.000 1.389 109 A CA 0.344 52.308 52.037 -0.122 0.000 1.129 109 A CB -0.682 18.251 19.000 -0.112 0.000 0.928 109 A HN 0.421 nan 8.150 nan 0.000 0.557 110 A N -1.171 121.539 122.820 -0.184 0.000 2.653 110 A HA 0.346 4.666 4.320 0.000 0.000 0.231 110 A C 1.262 178.809 177.584 -0.062 0.000 1.146 110 A CA 0.294 52.227 52.037 -0.173 0.000 1.024 110 A CB 0.143 18.955 19.000 -0.313 0.000 1.202 110 A HN 0.410 nan 8.150 nan 0.000 0.543 111 R N 0.342 120.861 120.500 0.033 0.000 2.310 111 R HA 0.085 4.425 4.340 0.000 0.000 0.199 111 R C 1.714 178.065 176.300 0.084 0.000 0.891 111 R CA 1.067 57.261 56.100 0.156 0.000 1.060 111 R CB 0.191 30.703 30.300 0.354 0.000 1.188 111 R HN 0.611 nan 8.270 nan 0.000 0.607 112 E N 0.099 120.330 120.200 0.053 0.000 2.016 112 E HA -0.071 4.279 4.350 0.000 0.000 0.190 112 E C 1.107 177.719 176.600 0.019 0.000 0.985 112 E CA 1.233 57.653 56.400 0.032 0.000 0.802 112 E CB -0.152 29.561 29.700 0.021 0.000 0.762 112 E HN 0.201 nan 8.360 nan 0.000 0.448 113 A N 1.136 123.961 122.820 0.008 0.000 2.460 113 A HA 0.465 4.785 4.320 0.000 0.000 0.258 113 A C 0.557 178.143 177.584 0.004 0.000 1.300 113 A CA 0.148 52.188 52.037 0.004 0.000 0.913 113 A CB 0.308 19.305 19.000 -0.004 0.000 1.031 113 A HN 0.314 nan 8.150 nan 0.000 0.512 114 G N -0.687 108.119 108.800 0.011 0.000 3.105 114 G HA2 0.543 4.503 3.960 0.000 0.000 0.277 114 G HA3 0.543 4.503 3.960 0.000 0.000 0.277 114 G C 0.097 175.018 174.900 0.036 0.000 1.375 114 G CA -0.587 44.520 45.100 0.012 0.000 0.962 114 G HN 0.320 nan 8.290 nan 0.000 0.541 115 L N -1.890 119.359 121.223 0.042 0.000 2.394 115 L HA 0.478 4.818 4.340 0.000 0.000 0.229 115 L C -0.365 176.569 176.870 0.107 0.000 1.225 115 L CA -0.174 54.704 54.840 0.064 0.000 0.829 115 L CB -0.642 41.454 42.059 0.063 0.000 1.195 115 L HN 0.286 nan 8.230 nan 0.000 0.548 116 Q N 0.733 120.596 119.800 0.104 0.000 2.421 116 Q HA 0.463 4.803 4.340 0.000 0.000 0.242 116 Q C -0.495 175.599 176.000 0.156 0.000 1.024 116 Q CA 0.045 55.914 55.803 0.111 0.000 0.891 116 Q CB 0.656 29.424 28.738 0.050 0.000 1.222 116 Q HN 0.502 nan 8.270 nan 0.000 0.483 117 F N 0.000 119.947 119.950 -0.005 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.000 58.000 0.000 0.000 1.383 117 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574