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 2dxc_1_J DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.570 176.600 -0.050 0.000 0.988 7 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 7 K CB 0.000 32.505 32.500 0.008 0.000 1.064 8 P HA 0.082 nan 4.420 nan 0.000 0.265 8 P C -1.375 175.774 177.300 -0.252 0.000 1.187 8 P CA -0.599 62.367 63.100 -0.224 0.000 0.766 8 P CB 0.615 32.151 31.700 -0.273 0.000 0.820 9 V N 2.783 122.479 119.914 -0.364 0.000 2.540 9 V HA 0.342 4.462 4.120 0.000 0.000 0.302 9 V C -0.804 175.058 176.094 -0.387 0.000 1.035 9 V CA -0.624 61.538 62.300 -0.231 0.000 0.873 9 V CB 1.277 33.034 31.823 -0.110 0.000 0.992 9 V HN 0.573 nan 8.190 nan 0.000 0.428 10 W N 1.979 123.282 121.300 0.004 0.000 2.433 10 W HA 0.453 5.114 4.660 0.000 0.000 0.315 10 W C 0.194 176.723 176.519 0.016 0.000 1.087 10 W CA -0.506 56.843 57.345 0.007 0.000 1.205 10 W CB 0.780 30.243 29.460 0.005 0.000 1.288 10 W HN 0.459 nan 8.180 nan 0.000 0.504 11 D N 3.234 123.761 120.400 0.212 0.000 2.352 11 D HA 0.106 4.746 4.640 0.000 0.000 0.245 11 D C 0.761 177.177 176.300 0.194 0.000 1.224 11 D CA 0.061 54.156 54.000 0.158 0.000 0.879 11 D CB 0.745 41.615 40.800 0.117 0.000 1.057 11 D HN 0.455 nan 8.370 nan 0.000 0.491 12 R N 1.864 122.458 120.500 0.157 0.000 2.359 12 R HA 0.042 4.383 4.340 0.000 0.000 0.231 12 R C 1.346 177.715 176.300 0.114 0.000 0.913 12 R CA 0.284 56.463 56.100 0.131 0.000 1.075 12 R CB 0.291 30.649 30.300 0.096 0.000 1.087 12 R HN 0.416 nan 8.270 nan 0.000 0.515 13 T N -3.608 111.018 114.554 0.121 0.000 2.990 13 T HA -0.040 4.310 4.350 0.000 0.000 0.249 13 T C 1.632 176.389 174.700 0.095 0.000 1.039 13 T CA 0.129 62.282 62.100 0.087 0.000 1.036 13 T CB -0.104 68.801 68.868 0.062 0.000 0.994 13 T HN 0.228 nan 8.240 nan 0.000 0.489 14 H N 1.511 120.623 119.070 0.071 0.000 2.265 14 H HA -0.228 4.328 4.556 0.000 0.000 0.293 14 H C 2.230 177.602 175.328 0.074 0.000 1.089 14 H CA 2.643 58.733 56.048 0.070 0.000 1.244 14 H CB -0.797 29.023 29.762 0.096 0.000 1.355 14 H HN 0.552 nan 8.280 nan 0.000 0.485 15 H N -0.242 118.743 119.070 -0.142 0.000 2.319 15 H HA -0.064 4.492 4.556 0.001 0.000 0.299 15 H C 2.250 177.464 175.328 -0.190 0.000 1.092 15 H CA 2.164 58.095 56.048 -0.195 0.000 1.302 15 H CB -0.706 29.049 29.762 -0.012 0.000 1.373 15 H HN 0.490 nan 8.280 nan 0.000 0.497 16 A N 0.799 123.542 122.820 -0.129 0.000 1.877 16 A HA -0.175 4.146 4.320 0.000 0.000 0.216 16 A C 2.274 179.739 177.584 -0.198 0.000 1.186 16 A CA 1.817 53.756 52.037 -0.163 0.000 0.620 16 A CB -0.398 18.571 19.000 -0.051 0.000 0.822 16 A HN 0.495 nan 8.150 nan 0.000 0.443 17 K N -1.162 119.139 120.400 -0.165 0.000 2.097 17 K HA -0.107 4.213 4.320 0.000 0.000 0.206 17 K C 2.117 178.590 176.600 -0.213 0.000 1.049 17 K CA 1.627 57.825 56.287 -0.148 0.000 0.933 17 K CB -0.234 32.211 32.500 -0.093 0.000 0.717 17 K HN 0.648 nan 8.250 nan 0.000 0.442 18 M N -0.240 119.159 119.600 -0.335 0.000 2.236 18 M HA -0.032 4.448 4.480 0.000 0.000 0.266 18 M C 1.800 177.870 176.300 -0.383 0.000 1.070 18 M CA 1.439 56.517 55.300 -0.370 0.000 1.137 18 M CB 0.186 32.477 32.600 -0.516 0.000 1.378 18 M HN 0.107 nan 8.290 nan 0.000 0.426 19 A N -0.560 121.982 122.820 -0.464 0.000 2.197 19 A HA 0.183 4.504 4.320 0.000 0.000 0.210 19 A C 0.832 178.247 177.584 -0.281 0.000 1.180 19 A CA 0.081 51.862 52.037 -0.426 0.000 0.846 19 A CB -0.445 18.201 19.000 -0.590 0.000 0.884 19 A HN 0.398 nan 8.150 nan 0.000 0.487 20 T N 0.854 115.268 114.554 -0.233 0.000 2.871 20 T HA 0.375 4.725 4.350 0.000 0.000 0.296 20 T C 1.414 176.038 174.700 -0.127 0.000 0.998 20 T CA 1.344 63.351 62.100 -0.154 0.000 1.162 20 T CB 0.354 69.149 68.868 -0.121 0.000 0.947 20 T HN 1.347 nan 8.240 nan 0.000 0.536 21 G N 2.778 111.516 108.800 -0.104 0.000 2.184 21 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 21 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 21 G C 0.621 175.466 174.900 -0.092 0.000 0.975 21 G CA 0.517 45.567 45.100 -0.084 0.000 0.642 21 G HN 0.674 nan 8.290 nan 0.000 0.536 22 I N -0.358 120.139 120.570 -0.121 0.000 3.739 22 I HA 0.600 4.770 4.170 0.000 0.000 0.272 22 I C 1.502 177.539 176.117 -0.132 0.000 1.167 22 I CA 1.333 62.557 61.300 -0.127 0.000 1.386 22 I CB 0.430 38.332 38.000 -0.162 0.000 1.490 22 I HN 1.258 nan 8.210 nan 0.000 0.452 23 G N 0.932 109.633 108.800 -0.165 0.000 2.541 23 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 23 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 23 G C -1.672 173.114 174.900 -0.190 0.000 1.286 23 G CA -0.539 44.471 45.100 -0.150 0.000 0.894 23 G HN 0.187 nan 8.290 nan 0.000 0.575 24 D N 0.103 120.421 120.400 -0.137 0.000 2.629 24 D HA 0.630 5.270 4.640 0.000 0.000 0.250 24 D C -0.865 175.358 176.300 -0.128 0.000 1.126 24 D CA -1.630 52.309 54.000 -0.100 0.000 0.852 24 D CB 2.003 42.819 40.800 0.026 0.000 1.335 24 D HN 0.218 nan 8.370 nan 0.000 0.518 25 P HA 0.042 nan 4.420 nan 0.000 0.255 25 P C 0.618 177.891 177.300 -0.046 0.000 1.301 25 P CA 0.200 63.276 63.100 -0.039 0.000 0.817 25 P CB 0.688 32.220 31.700 -0.280 0.000 1.259 26 Q N 0.269 119.998 119.800 -0.118 0.000 2.197 26 Q HA -0.160 4.181 4.340 0.000 0.000 0.207 26 Q C 2.274 178.171 176.000 -0.171 0.000 0.984 26 Q CA 2.142 57.882 55.803 -0.106 0.000 0.869 26 Q CB -1.347 27.332 28.738 -0.099 0.000 0.906 26 Q HN 0.538 nan 8.270 nan 0.000 0.426 27 C N -1.442 117.656 119.300 -0.336 0.000 2.466 27 C HA 0.042 4.502 4.460 0.000 0.000 0.283 27 C C 1.506 176.182 174.990 -0.523 0.000 1.472 27 C CA -0.311 58.420 59.018 -0.478 0.000 1.765 27 C CB -1.386 25.952 27.740 -0.670 0.000 1.724 27 C HN 0.249 nan 8.230 nan 0.000 0.560 28 F N 0.803 120.706 119.950 -0.079 0.000 2.678 28 F HA 0.330 4.858 4.527 0.000 0.000 0.305 28 F C 1.306 177.042 175.800 -0.106 0.000 1.090 28 F CA -0.667 57.289 58.000 -0.074 0.000 1.272 28 F CB -0.348 38.610 39.000 -0.071 0.000 1.060 28 F HN 0.080 nan 8.300 nan 0.000 0.576 29 K N 0.803 121.214 120.400 0.019 0.000 2.511 29 K HA 0.204 4.524 4.320 0.000 0.000 0.280 29 K C 1.367 177.951 176.600 -0.026 0.000 1.008 29 K CA 1.206 57.474 56.287 -0.033 0.000 1.050 29 K CB 0.013 32.502 32.500 -0.018 0.000 0.889 29 K HN 0.467 nan 8.250 nan 0.000 0.484 30 G N 3.877 112.642 108.800 -0.057 0.000 2.234 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 30 G C 0.745 175.646 174.900 0.002 0.000 0.987 30 G CA 0.569 45.670 45.100 0.003 0.000 0.625 30 G HN 0.661 nan 8.290 nan 0.000 0.532 31 M N 0.430 120.021 119.600 -0.015 0.000 2.562 31 M HA 0.315 4.795 4.480 0.000 0.000 0.257 31 M C 2.589 178.883 176.300 -0.010 0.000 1.099 31 M CA 1.320 56.632 55.300 0.019 0.000 1.099 31 M CB 0.126 32.776 32.600 0.082 0.000 1.427 31 M HN 0.458 nan 8.290 nan 0.000 0.489 32 A N 0.383 123.142 122.820 -0.102 0.000 2.178 32 A HA 0.462 4.782 4.320 0.000 0.000 0.211 32 A C 1.373 179.012 177.584 0.093 0.000 1.157 32 A CA 0.784 52.769 52.037 -0.087 0.000 0.780 32 A CB -0.512 18.244 19.000 -0.407 0.000 0.828 32 A HN 0.535 nan 8.150 nan 0.000 0.476 33 G N -0.238 108.642 108.800 0.135 0.000 2.593 33 G HA2 -0.270 3.690 3.960 0.000 0.000 0.237 33 G HA3 -0.270 3.690 3.960 0.000 0.000 0.237 33 G C -0.024 175.093 174.900 0.361 0.000 1.312 33 G CA 0.041 45.260 45.100 0.198 0.000 0.896 33 G HN 0.734 nan 8.290 nan 0.000 0.574 34 K N 0.681 121.224 120.400 0.237 0.000 2.368 34 K HA 0.481 4.801 4.320 0.000 0.000 0.282 34 K C 1.170 177.864 176.600 0.156 0.000 1.035 34 K CA 0.398 56.792 56.287 0.179 0.000 0.973 34 K CB 0.227 32.767 32.500 0.067 0.000 0.957 34 K HN 1.078 nan 8.250 nan 0.000 0.474 35 S N 3.098 118.748 115.700 -0.084 0.000 2.564 35 S HA 0.045 4.515 4.470 0.000 0.000 0.278 35 S C 0.894 175.424 174.600 -0.117 0.000 1.333 35 S CA -0.432 57.609 58.200 -0.264 0.000 1.048 35 S CB 1.568 64.245 63.200 -0.872 0.000 0.900 35 S HN 0.840 nan 8.310 nan 0.000 0.505 36 K N 1.029 121.377 120.400 -0.087 0.000 2.228 36 K HA 0.122 4.442 4.320 0.000 0.000 0.202 36 K C -0.680 175.496 176.600 -0.706 0.000 1.051 36 K CA 0.652 56.681 56.287 -0.429 0.000 0.960 36 K CB 0.018 32.154 32.500 -0.607 0.000 0.743 36 K HN 0.666 nan 8.250 nan 0.000 0.458 37 F N -0.468 119.476 119.950 -0.011 0.000 2.631 37 F HA 0.391 4.918 4.527 0.000 0.000 0.328 37 F C -0.424 175.373 175.800 -0.005 0.000 1.067 37 F CA -1.129 56.814 58.000 -0.095 0.000 0.969 37 F CB 1.574 40.359 39.000 -0.358 0.000 1.332 37 F HN -0.184 nan 8.300 nan 0.000 0.490 38 N N -1.272 117.529 118.700 0.168 0.000 2.405 38 N HA 0.568 5.308 4.740 0.000 0.000 0.285 38 N C -1.631 173.915 175.510 0.060 0.000 1.262 38 N CA -0.822 52.273 53.050 0.075 0.000 0.773 38 N CB 1.886 40.378 38.487 0.007 0.000 1.490 38 N HN 0.213 nan 8.380 nan 0.000 0.486 39 V N 1.038 120.970 119.914 0.031 0.000 2.720 39 V HA 0.220 4.341 4.120 0.000 0.000 0.307 39 V C 1.491 177.581 176.094 -0.007 0.000 1.071 39 V CA 1.884 64.192 62.300 0.013 0.000 1.199 39 V CB 0.065 31.889 31.823 0.001 0.000 0.900 39 V HN 1.044 nan 8.190 nan 0.000 0.494 40 G N 3.586 112.370 108.800 -0.026 0.000 2.254 40 G HA2 -0.187 3.774 3.960 0.000 0.000 0.225 40 G HA3 -0.187 3.774 3.960 0.000 0.000 0.225 40 G C -0.018 174.852 174.900 -0.051 0.000 1.003 40 G CA 0.020 45.099 45.100 -0.036 0.000 0.622 40 G HN 0.669 nan 8.290 nan 0.000 0.507 41 D N 1.315 121.686 120.400 -0.050 0.000 2.399 41 D HA 0.415 5.055 4.640 0.000 0.000 0.241 41 D C 0.812 177.027 176.300 -0.140 0.000 1.133 41 D CA 0.180 54.141 54.000 -0.066 0.000 0.890 41 D CB 0.488 41.275 40.800 -0.021 0.000 1.201 41 D HN 0.170 nan 8.370 nan 0.000 0.432 42 R N 1.111 121.533 120.500 -0.131 0.000 2.265 42 R HA 0.407 4.747 4.340 0.000 0.000 0.319 42 R C -0.444 175.724 176.300 -0.219 0.000 1.006 42 R CA -0.667 55.337 56.100 -0.161 0.000 0.880 42 R CB 1.044 31.282 30.300 -0.104 0.000 1.077 42 R HN 0.286 nan 8.270 nan 0.000 0.454 43 V N 0.108 119.846 119.914 -0.293 0.000 2.876 43 V HA 0.636 4.756 4.120 0.000 0.000 0.312 43 V C -0.154 175.807 176.094 -0.221 0.000 1.085 43 V CA -1.259 60.826 62.300 -0.359 0.000 0.945 43 V CB 2.537 33.978 31.823 -0.637 0.000 1.017 43 V HN 0.700 nan 8.190 nan 0.000 0.428 44 R N 3.022 123.424 120.500 -0.165 0.000 2.532 44 R HA 0.634 4.975 4.340 0.000 0.000 0.295 44 R C -1.017 175.251 176.300 -0.054 0.000 0.968 44 R CA -0.920 55.139 56.100 -0.069 0.000 0.916 44 R CB 1.497 31.768 30.300 -0.048 0.000 1.124 44 R HN 0.778 nan 8.270 nan 0.000 0.463 45 I N 4.515 125.087 120.570 0.004 0.000 2.337 45 I HA 0.162 4.332 4.170 0.000 0.000 0.291 45 I C 0.283 176.415 176.117 0.025 0.000 1.046 45 I CA -0.257 61.054 61.300 0.018 0.000 1.324 45 I CB 0.833 38.836 38.000 0.005 0.000 1.409 45 I HN 0.518 nan 8.210 nan 0.000 0.494 46 K N 4.034 124.474 120.400 0.066 0.000 2.350 46 K HA 0.028 4.348 4.320 0.000 0.000 0.279 46 K C 0.066 176.726 176.600 0.099 0.000 1.027 46 K CA -0.245 56.076 56.287 0.057 0.000 0.969 46 K CB 0.684 33.202 32.500 0.030 0.000 0.954 46 K HN 0.354 nan 8.250 nan 0.000 0.474 47 D N 4.254 124.681 120.400 0.045 0.000 2.619 47 D HA 0.093 4.733 4.640 0.000 0.000 0.224 47 D C -0.390 175.939 176.300 0.047 0.000 1.133 47 D CA -0.198 53.828 54.000 0.043 0.000 1.017 47 D CB -0.260 40.542 40.800 0.004 0.000 1.077 47 D HN 0.307 nan 8.370 nan 0.000 0.503 48 L N 1.971 123.250 121.223 0.094 0.000 2.467 48 L HA 0.284 4.624 4.340 0.000 0.000 0.270 48 L C -1.506 175.391 176.870 0.044 0.000 1.205 48 L CA -1.737 53.118 54.840 0.026 0.000 0.828 48 L CB -0.035 41.969 42.059 -0.092 0.000 1.101 48 L HN 0.160 nan 8.230 nan 0.000 0.479 49 P HA -0.033 nan 4.420 nan 0.000 0.265 49 P C -0.629 176.678 177.300 0.012 0.000 1.187 49 P CA 0.076 63.167 63.100 -0.015 0.000 0.766 49 P CB 0.373 32.045 31.700 -0.047 0.000 0.820 50 D N 1.504 121.902 120.400 -0.002 0.000 2.501 50 D HA 0.074 4.714 4.640 0.000 0.000 0.224 50 D C 0.145 176.444 176.300 -0.002 0.000 1.202 50 D CA -0.378 53.636 54.000 0.023 0.000 0.829 50 D CB -0.670 40.140 40.800 0.017 0.000 1.023 50 D HN 0.071 nan 8.370 nan 0.000 0.499 51 L N 0.872 122.030 121.223 -0.107 0.000 2.578 51 L HA 0.084 4.425 4.340 0.000 0.000 0.279 51 L C 0.334 177.112 176.870 -0.153 0.000 1.227 51 L CA 0.774 55.432 54.840 -0.304 0.000 0.900 51 L CB -0.519 41.177 42.059 -0.605 0.000 1.144 51 L HN 0.089 nan 8.230 nan 0.000 0.496 52 F N 2.103 122.136 119.950 0.139 0.000 2.568 52 F HA -0.331 4.197 4.527 0.000 0.000 0.650 52 F C -0.004 176.040 175.800 0.407 0.000 0.492 52 F CA 1.835 59.974 58.000 0.231 0.000 0.801 52 F CB -1.921 37.189 39.000 0.183 0.000 1.661 52 F HN 0.622 nan 8.300 nan 0.000 0.261 53 Y N -0.943 119.578 120.300 0.367 0.000 2.573 53 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 53 Y C -0.414 175.622 175.900 0.225 0.000 1.170 53 Y CA -0.547 57.734 58.100 0.301 0.000 1.078 53 Y CB 1.766 40.478 38.460 0.421 0.000 1.341 53 Y HN 0.174 nan 8.280 nan 0.000 0.459 54 T N 4.168 118.451 114.554 -0.452 0.000 2.907 54 T HA 0.448 4.799 4.350 0.000 0.000 0.344 54 T C -1.010 173.373 174.700 -0.528 0.000 1.675 54 T CA -0.648 61.253 62.100 -0.331 0.000 1.076 54 T CB 1.095 69.910 68.868 -0.089 0.000 1.483 54 T HN 0.769 nan 8.240 nan 0.000 0.487 55 R N 1.497 121.789 120.500 -0.347 0.000 2.596 55 R HA 0.237 4.577 4.340 0.000 0.000 0.369 55 R C -0.345 175.807 176.300 -0.247 0.000 1.042 55 R CA -0.243 55.702 56.100 -0.259 0.000 1.120 55 R CB 0.926 31.155 30.300 -0.119 0.000 1.353 55 R HN 0.475 nan 8.270 nan 0.000 0.564 56 T N 2.249 116.572 114.554 -0.385 0.000 2.929 56 T HA 0.274 4.624 4.350 0.000 0.000 0.331 56 T C 0.039 174.480 174.700 -0.432 0.000 1.120 56 T CA -0.587 61.189 62.100 -0.539 0.000 0.973 56 T CB 0.509 68.692 68.868 -1.141 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 1.948 121.297 119.600 -0.417 0.000 2.219 57 M HA 0.003 4.483 4.480 0.000 0.000 0.340 57 M C 1.969 178.021 176.300 -0.413 0.000 1.135 57 M CA 0.640 55.683 55.300 -0.429 0.000 0.976 57 M CB -0.250 31.916 32.600 -0.722 0.000 1.713 57 M HN 0.412 nan 8.290 nan 0.000 0.457 58 T N 1.608 116.037 114.554 -0.209 0.000 2.759 58 T HA -0.192 4.159 4.350 0.000 0.000 0.269 58 T C 1.373 175.999 174.700 -0.123 0.000 1.042 58 T CA 2.022 64.048 62.100 -0.123 0.000 1.140 58 T CB -0.572 68.286 68.868 -0.016 0.000 0.864 58 T HN 0.765 nan 8.240 nan 0.000 0.455 59 Y N 2.409 122.660 120.300 -0.081 0.000 2.556 59 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 59 Y C 2.221 177.904 175.900 -0.362 0.000 1.149 59 Y CA 1.032 59.047 58.100 -0.142 0.000 1.329 59 Y CB -1.479 37.011 38.460 0.051 0.000 0.975 59 Y HN 0.260 nan 8.280 nan 0.000 0.561 60 T N -2.834 111.380 114.554 -0.566 0.000 3.037 60 T HA 0.206 4.556 4.350 0.000 0.000 0.251 60 T C 0.726 175.194 174.700 -0.387 0.000 1.079 60 T CA -0.502 61.218 62.100 -0.634 0.000 1.067 60 T CB -0.129 68.299 68.868 -0.733 0.000 0.948 60 T HN 0.017 nan 8.240 nan 0.000 0.496 61 R N 1.861 122.203 120.500 -0.264 0.000 2.480 61 R HA 0.368 4.709 4.340 0.000 0.000 0.303 61 R C 1.671 177.900 176.300 -0.118 0.000 0.985 61 R CA 0.653 56.664 56.100 -0.149 0.000 1.051 61 R CB -0.986 29.255 30.300 -0.099 0.000 0.935 61 R HN 0.612 nan 8.270 nan 0.000 0.410 62 G N 0.648 109.403 108.800 -0.076 0.000 2.205 62 G HA2 -0.318 3.642 3.960 0.000 0.000 0.261 62 G HA3 -0.318 3.642 3.960 0.000 0.000 0.261 62 G C 0.314 175.177 174.900 -0.061 0.000 0.980 62 G CA 0.285 45.351 45.100 -0.057 0.000 0.632 62 G HN 0.909 nan 8.290 nan 0.000 0.533 63 A N -0.225 122.540 122.820 -0.092 0.000 2.302 63 A HA 0.777 5.098 4.320 0.000 0.000 0.285 63 A C 0.455 178.109 177.584 0.117 0.000 1.105 63 A CA 0.857 52.859 52.037 -0.058 0.000 0.816 63 A CB 0.768 19.612 19.000 -0.260 0.000 1.067 63 A HN 0.674 nan 8.150 nan 0.000 0.489 64 T N 0.641 115.274 114.554 0.133 0.000 2.824 64 T HA 0.668 5.019 4.350 0.000 0.000 0.280 64 T C 0.378 175.127 174.700 0.082 0.000 0.995 64 T CA 0.279 62.431 62.100 0.086 0.000 1.009 64 T CB 1.591 70.458 68.868 -0.002 0.000 0.955 64 T HN 1.141 nan 8.240 nan 0.000 0.452 65 G N 1.042 109.725 108.800 -0.194 0.000 2.866 65 G HA2 0.654 4.614 3.960 0.000 0.000 0.289 65 G HA3 0.654 4.614 3.960 0.000 0.000 0.289 65 G C -1.204 173.454 174.900 -0.402 0.000 1.396 65 G CA -0.644 44.138 45.100 -0.530 0.000 0.848 65 G HN 0.601 nan 8.290 nan 0.000 0.515 66 T N 1.395 115.717 114.554 -0.386 0.000 2.797 66 T HA 0.421 4.771 4.350 0.000 0.000 0.279 66 T C 0.113 174.664 174.700 -0.248 0.000 0.991 66 T CA -0.338 61.608 62.100 -0.256 0.000 0.979 66 T CB 1.251 70.020 68.868 -0.165 0.000 0.943 66 T HN 0.272 nan 8.240 nan 0.000 0.444 67 I N 4.496 124.944 120.570 -0.204 0.000 2.533 67 I HA 0.052 4.223 4.170 0.000 0.000 0.284 67 I C 1.522 177.601 176.117 -0.063 0.000 1.109 67 I CA 0.207 61.431 61.300 -0.127 0.000 1.412 67 I CB 0.908 38.853 38.000 -0.092 0.000 1.396 67 I HN 0.572 nan 8.210 nan 0.000 0.543 68 V N 3.975 123.868 119.914 -0.036 0.000 3.605 68 V HA 0.436 4.556 4.120 0.000 0.000 0.284 68 V C 0.588 176.689 176.094 0.011 0.000 1.386 68 V CA -0.090 62.199 62.300 -0.018 0.000 1.053 68 V CB 0.054 31.863 31.823 -0.024 0.000 0.857 68 V HN 0.874 nan 8.190 nan 0.000 0.436 69 R N -0.160 120.361 120.500 0.034 0.000 2.725 69 R HA 0.446 4.786 4.340 0.000 0.000 0.254 69 R C -2.441 173.880 176.300 0.035 0.000 1.076 69 R CA -0.750 55.370 56.100 0.034 0.000 0.940 69 R CB 1.539 31.859 30.300 0.033 0.000 1.260 69 R HN 0.199 nan 8.270 nan 0.000 0.466 70 L N 5.190 126.403 121.223 -0.016 0.000 2.270 70 L HA 0.207 4.548 4.340 0.000 0.000 0.286 70 L C 1.419 178.304 176.870 0.025 0.000 1.059 70 L CA 0.047 54.820 54.840 -0.111 0.000 0.839 70 L CB 1.490 43.361 42.059 -0.314 0.000 1.221 70 L HN 0.658 nan 8.230 nan 0.000 0.431 71 V N 2.482 122.365 119.914 -0.052 0.000 2.379 71 V HA 0.047 4.167 4.120 0.000 0.000 0.245 71 V C 0.259 176.391 176.094 0.062 0.000 1.044 71 V CA 1.128 63.394 62.300 -0.056 0.000 1.036 71 V CB -1.029 30.660 31.823 -0.224 0.000 0.664 71 V HN 0.707 nan 8.190 nan 0.000 0.453 72 Y N -2.254 118.165 120.300 0.199 0.000 3.035 72 Y HA 0.717 5.268 4.550 0.000 0.000 0.388 72 Y C -1.053 174.773 175.900 -0.122 0.000 1.268 72 Y CA -2.116 56.009 58.100 0.042 0.000 1.128 72 Y CB 0.266 38.703 38.460 -0.038 0.000 1.820 72 Y HN 0.090 nan 8.280 nan 0.000 0.432 73 E N 0.801 120.987 120.200 -0.024 0.000 2.212 73 E HA 0.703 5.053 4.350 0.000 0.000 0.268 73 E C -1.236 175.383 176.600 0.032 0.000 0.902 73 E CA -0.987 55.277 56.400 -0.227 0.000 0.779 73 E CB 2.178 31.519 29.700 -0.598 0.000 1.172 73 E HN 0.724 nan 8.360 nan 0.000 0.409 74 S N 2.293 117.993 115.700 -0.001 0.000 2.597 74 S HA 0.402 4.872 4.470 0.000 0.000 0.274 74 S C -2.956 171.547 174.600 -0.162 0.000 1.132 74 S CA -1.271 56.756 58.200 -0.288 0.000 0.835 74 S CB 1.252 64.211 63.200 -0.402 0.000 1.092 74 S HN 0.125 nan 8.310 nan 0.000 0.457 75 P HA 0.364 nan 4.420 nan 0.000 0.271 75 P C -0.972 176.414 177.300 0.143 0.000 1.218 75 P CA -0.103 62.901 63.100 -0.159 0.000 0.780 75 P CB 0.428 31.967 31.700 -0.268 0.000 0.901 76 A N 2.685 125.639 122.820 0.224 0.000 2.445 76 A HA 0.366 4.687 4.320 0.000 0.000 0.242 76 A C 1.648 179.415 177.584 0.305 0.000 1.075 76 A CA 0.451 52.686 52.037 0.331 0.000 0.777 76 A CB -0.434 18.682 19.000 0.192 0.000 1.013 76 A HN 0.602 nan 8.150 nan 0.000 0.493 77 A N 1.409 124.453 122.820 0.372 0.000 1.978 77 A HA -0.120 4.200 4.320 0.000 0.000 0.220 77 A C 1.668 179.511 177.584 0.433 0.000 1.170 77 A CA 2.091 54.339 52.037 0.353 0.000 0.636 77 A CB -0.551 18.661 19.000 0.354 0.000 0.810 77 A HN 0.881 nan 8.150 nan 0.000 0.448 78 E N 0.272 120.711 120.200 0.399 0.000 2.209 78 E HA -0.145 4.205 4.350 0.000 0.000 0.196 78 E C 1.218 178.079 176.600 0.435 0.000 0.993 78 E CA 1.455 58.137 56.400 0.469 0.000 0.819 78 E CB -0.066 29.823 29.700 0.315 0.000 0.745 78 E HN 0.629 nan 8.360 nan 0.000 0.477 79 D N -0.693 119.888 120.400 0.303 0.000 2.338 79 D HA -0.043 4.597 4.640 0.000 0.000 0.224 79 D C 1.686 178.116 176.300 0.217 0.000 0.967 79 D CA 0.349 54.496 54.000 0.245 0.000 0.896 79 D CB -0.125 40.766 40.800 0.152 0.000 1.028 79 D HN 0.162 nan 8.370 nan 0.000 0.493 80 E N 1.063 121.360 120.200 0.163 0.000 2.085 80 E HA -0.140 4.210 4.350 0.000 0.000 0.194 80 E C 1.812 178.431 176.600 0.031 0.000 0.994 80 E CA 0.976 57.431 56.400 0.091 0.000 0.801 80 E CB 0.067 29.806 29.700 0.065 0.000 0.743 80 E HN 0.115 nan 8.360 nan 0.000 0.453 81 A N -0.484 122.335 122.820 -0.001 0.000 2.172 81 A HA -0.091 4.229 4.320 0.000 0.000 0.216 81 A C 1.071 178.310 177.584 -0.576 0.000 1.154 81 A CA 0.738 52.572 52.037 -0.339 0.000 0.701 81 A CB -0.251 18.364 19.000 -0.642 0.000 0.789 81 A HN 0.311 nan 8.150 nan 0.000 0.465 82 F N -1.409 118.528 119.950 -0.022 0.000 2.698 82 F HA 0.402 4.929 4.527 0.000 0.000 0.304 82 F C 1.544 177.369 175.800 0.042 0.000 1.108 82 F CA 0.271 58.268 58.000 -0.004 0.000 1.263 82 F CB 0.525 39.538 39.000 0.022 0.000 1.013 82 F HN 0.270 nan 8.300 nan 0.000 0.532 83 G N 0.960 109.840 108.800 0.133 0.000 2.143 83 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 83 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 83 G C -0.238 174.747 174.900 0.143 0.000 0.991 83 G CA -0.203 44.984 45.100 0.144 0.000 0.689 83 G HN 0.473 nan 8.290 nan 0.000 0.522 84 N N 0.536 119.324 118.700 0.146 0.000 2.546 84 N HA 0.492 5.232 4.740 0.000 0.000 0.238 84 N C 0.358 175.926 175.510 0.097 0.000 0.984 84 N CA -0.473 52.646 53.050 0.115 0.000 0.935 84 N CB 0.978 39.538 38.487 0.122 0.000 1.122 84 N HN 0.398 nan 8.380 nan 0.000 0.510 85 E N 1.133 121.388 120.200 0.092 0.000 2.603 85 E HA -0.061 4.289 4.350 0.000 0.000 0.211 85 E C 0.842 177.496 176.600 0.089 0.000 0.995 85 E CA -0.017 56.436 56.400 0.089 0.000 0.990 85 E CB 0.379 30.194 29.700 0.193 0.000 1.036 85 E HN 0.594 nan 8.360 nan 0.000 0.475 86 E N 0.885 121.127 120.200 0.070 0.000 2.204 86 E HA -0.130 4.220 4.350 0.000 0.000 0.194 86 E C -0.050 176.583 176.600 0.055 0.000 0.989 86 E CA 0.721 57.160 56.400 0.065 0.000 0.824 86 E CB -0.313 29.414 29.700 0.045 0.000 0.756 86 E HN 0.201 nan 8.360 nan 0.000 0.477 87 N N 0.307 119.031 118.700 0.040 0.000 2.400 87 N HA 0.380 5.120 4.740 0.000 0.000 0.288 87 N C -1.452 174.061 175.510 0.004 0.000 1.024 87 N CA -0.528 52.540 53.050 0.030 0.000 0.894 87 N CB 2.403 40.911 38.487 0.034 0.000 1.173 87 N HN -0.147 nan 8.380 nan 0.000 0.487 88 V N 1.688 121.603 119.914 0.002 0.000 2.604 88 V HA 0.438 4.558 4.120 0.000 0.000 0.305 88 V C -0.228 175.866 176.094 0.001 0.000 1.043 88 V CA -0.614 61.665 62.300 -0.035 0.000 0.888 88 V CB 1.623 33.417 31.823 -0.048 0.000 0.995 88 V HN 0.792 nan 8.190 nan 0.000 0.429 89 E N 2.286 122.514 120.200 0.046 0.000 2.433 89 E HA 0.451 4.801 4.350 0.000 0.000 0.273 89 E C -1.649 175.019 176.600 0.113 0.000 0.950 89 E CA -1.094 55.354 56.400 0.081 0.000 0.796 89 E CB 1.545 31.313 29.700 0.112 0.000 1.330 89 E HN 0.458 nan 8.360 nan 0.000 0.455 90 W N 0.708 122.080 121.300 0.120 0.000 2.238 90 W HA 0.333 4.993 4.660 0.000 0.000 0.321 90 W C -0.580 175.894 176.519 -0.075 0.000 1.293 90 W CA -0.171 57.173 57.345 -0.001 0.000 1.204 90 W CB 0.556 29.896 29.460 -0.200 0.000 1.167 90 W HN 0.324 nan 8.180 nan 0.000 0.553 91 F N 2.713 122.598 119.950 -0.108 0.000 2.443 91 F HA 0.411 4.939 4.527 0.000 0.000 0.335 91 F C -0.496 175.091 175.800 -0.355 0.000 1.104 91 F CA -1.283 56.603 58.000 -0.189 0.000 1.013 91 F CB 0.759 39.488 39.000 -0.451 0.000 1.136 91 F HN 0.131 nan 8.300 nan 0.000 0.470 92 Y N 0.336 120.677 120.300 0.070 0.000 2.446 92 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 92 Y C 0.072 175.964 175.900 -0.013 0.000 0.984 92 Y CA -1.045 57.065 58.100 0.016 0.000 1.058 92 Y CB 2.124 40.570 38.460 -0.023 0.000 1.220 92 Y HN 0.403 nan 8.280 nan 0.000 0.455 93 S N 2.850 118.624 115.700 0.122 0.000 2.438 93 S HA 0.640 5.111 4.470 0.000 0.000 0.293 93 S C -0.932 173.670 174.600 0.003 0.000 1.141 93 S CA -0.362 57.877 58.200 0.065 0.000 1.080 93 S CB -0.286 62.944 63.200 0.051 0.000 0.978 93 S HN 0.437 nan 8.310 nan 0.000 0.479 94 I N 4.743 125.277 120.570 -0.061 0.000 2.474 94 I HA 0.425 4.596 4.170 0.000 0.000 0.294 94 I C -0.515 175.405 176.117 -0.328 0.000 1.005 94 I CA -0.588 60.552 61.300 -0.267 0.000 1.113 94 I CB 2.033 39.761 38.000 -0.454 0.000 1.289 94 I HN 0.279 nan 8.210 nan 0.000 0.436 95 V N 6.273 125.962 119.914 -0.375 0.000 2.398 95 V HA 0.449 4.570 4.120 0.000 0.000 0.286 95 V C -0.595 175.267 176.094 -0.387 0.000 1.026 95 V CA -0.489 61.664 62.300 -0.245 0.000 0.868 95 V CB 0.984 32.738 31.823 -0.116 0.000 0.982 95 V HN 0.371 nan 8.190 nan 0.000 0.443 96 F N 2.562 122.483 119.950 -0.048 0.000 2.480 96 F HA 0.739 5.266 4.527 0.001 0.000 0.329 96 F C 0.638 176.384 175.800 -0.090 0.000 1.091 96 F CA -0.715 57.237 58.000 -0.081 0.000 0.972 96 F CB 1.594 40.533 39.000 -0.100 0.000 1.150 96 F HN 0.520 nan 8.300 nan 0.000 0.467 97 A N 2.681 125.555 122.820 0.089 0.000 2.409 97 A HA 0.228 4.548 4.320 0.000 0.000 0.262 97 A C 1.116 178.654 177.584 -0.076 0.000 1.113 97 A CA -0.483 51.558 52.037 0.007 0.000 0.790 97 A CB 0.540 19.544 19.000 0.005 0.000 1.046 97 A HN 0.840 nan 8.150 nan 0.000 0.496 98 Q N 1.973 121.664 119.800 -0.181 0.000 2.152 98 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 98 Q C 1.858 177.657 176.000 -0.335 0.000 0.985 98 Q CA 2.242 57.796 55.803 -0.415 0.000 0.863 98 Q CB -0.252 27.883 28.738 -1.005 0.000 0.904 98 Q HN 1.004 nan 8.270 nan 0.000 0.422 99 K N 0.128 120.450 120.400 -0.129 0.000 2.209 99 K HA -0.135 4.185 4.320 0.000 0.000 0.204 99 K C 0.829 177.408 176.600 -0.034 0.000 1.048 99 K CA 1.494 57.805 56.287 0.040 0.000 0.940 99 K CB 0.011 32.571 32.500 0.100 0.000 0.729 99 K HN 0.003 nan 8.250 nan 0.000 0.451 100 D N 0.660 120.998 120.400 -0.104 0.000 2.349 100 D HA 0.065 4.706 4.640 0.000 0.000 0.215 100 D C 1.714 177.854 176.300 -0.267 0.000 1.016 100 D CA 0.534 54.463 54.000 -0.119 0.000 0.870 100 D CB 0.285 41.054 40.800 -0.051 0.000 0.917 100 D HN 0.275 nan 8.370 nan 0.000 0.524 101 L N -1.655 119.267 121.223 -0.501 0.000 2.362 101 L HA 0.173 4.513 4.340 0.000 0.000 0.204 101 L C 0.178 176.527 176.870 -0.868 0.000 1.060 101 L CA 0.196 54.463 54.840 -0.954 0.000 0.827 101 L CB 0.187 41.256 42.059 -1.650 0.000 1.027 101 L HN -0.063 nan 8.230 nan 0.000 0.474 102 W N 0.190 121.473 121.300 -0.029 0.000 2.318 102 W HA 0.367 5.027 4.660 0.000 0.000 0.315 102 W C -1.903 174.665 176.519 0.081 0.000 1.033 102 W CA -1.801 55.564 57.345 0.033 0.000 1.275 102 W CB 0.280 29.792 29.460 0.086 0.000 1.250 102 W HN -0.245 nan 8.180 nan 0.000 0.421 103 P HA -0.297 nan 4.420 nan 0.000 0.216 103 P C 1.562 178.968 177.300 0.176 0.000 1.150 103 P CA 1.838 65.032 63.100 0.156 0.000 0.843 103 P CB 0.303 32.071 31.700 0.114 0.000 0.787 104 E N -1.254 119.072 120.200 0.210 0.000 2.489 104 E HA -0.119 4.231 4.350 0.000 0.000 0.193 104 E C 0.066 176.777 176.600 0.184 0.000 1.057 104 E CA -0.202 56.292 56.400 0.157 0.000 0.866 104 E CB -0.981 28.782 29.700 0.105 0.000 0.916 104 E HN 0.256 nan 8.360 nan 0.000 0.500 105 Y N 2.431 122.833 120.300 0.170 0.000 2.717 105 Y HA -0.042 4.508 4.550 0.000 0.000 0.330 105 Y C 0.699 176.687 175.900 0.146 0.000 1.217 105 Y CA 0.379 58.591 58.100 0.186 0.000 1.506 105 Y CB 0.623 39.230 38.460 0.244 0.000 1.268 105 Y HN -0.078 nan 8.280 nan 0.000 0.561 106 S N 3.507 119.142 115.700 -0.109 0.000 2.549 106 S HA 0.023 4.494 4.470 0.000 0.000 0.279 106 S C 0.813 175.421 174.600 0.012 0.000 1.321 106 S CA -0.774 57.395 58.200 -0.051 0.000 1.054 106 S CB 0.405 63.522 63.200 -0.138 0.000 0.899 106 S HN 0.748 nan 8.310 nan 0.000 0.497 107 D N 3.445 123.838 120.400 -0.011 0.000 2.350 107 D HA -0.045 4.596 4.640 0.000 0.000 0.216 107 D C 1.562 177.807 176.300 -0.091 0.000 0.968 107 D CA 0.907 54.909 54.000 0.002 0.000 0.894 107 D CB -0.158 40.638 40.800 -0.007 0.000 0.909 107 D HN 0.596 nan 8.370 nan 0.000 0.520 108 T N 0.186 114.573 114.554 -0.278 0.000 2.867 108 T HA -0.111 4.239 4.350 0.000 0.000 0.268 108 T C 0.740 175.128 174.700 -0.520 0.000 1.057 108 T CA 0.669 62.467 62.100 -0.503 0.000 1.136 108 T CB -0.093 68.258 68.868 -0.862 0.000 0.874 108 T HN 0.095 nan 8.240 nan 0.000 0.466 109 F N 0.833 120.804 119.950 0.035 0.000 2.883 109 F HA 0.601 5.128 4.527 0.000 0.000 0.312 109 F C 1.387 177.306 175.800 0.198 0.000 1.246 109 F CA -1.551 56.512 58.000 0.105 0.000 1.238 109 F CB -0.692 38.362 39.000 0.091 0.000 1.195 109 F HN 0.025 nan 8.300 nan 0.000 0.526 110 A N 0.175 123.120 122.820 0.207 0.000 2.131 110 A HA -0.179 4.141 4.320 0.000 0.000 0.220 110 A C 1.967 179.649 177.584 0.163 0.000 1.158 110 A CA 1.577 53.718 52.037 0.173 0.000 0.665 110 A CB -0.340 18.712 19.000 0.087 0.000 0.795 110 A HN 0.431 nan 8.150 nan 0.000 0.460 111 N N 0.491 119.296 118.700 0.175 0.000 2.280 111 N HA 0.029 4.769 4.740 0.000 0.000 0.192 111 N C -0.791 174.797 175.510 0.129 0.000 1.109 111 N CA 0.067 53.194 53.050 0.128 0.000 0.855 111 N CB 0.056 38.605 38.487 0.104 0.000 0.974 111 N HN 0.367 nan 8.380 nan 0.000 0.482 112 D N 1.242 121.756 120.400 0.191 0.000 2.414 112 D HA 0.115 4.755 4.640 0.000 0.000 0.242 112 D C 0.990 177.309 176.300 0.032 0.000 1.129 112 D CA 0.663 54.745 54.000 0.138 0.000 0.885 112 D CB 0.993 41.945 40.800 0.253 0.000 1.198 112 D HN 0.193 nan 8.370 nan 0.000 0.437 113 T N -1.498 113.073 114.554 0.029 0.000 2.812 113 T HA 0.707 5.057 4.350 0.000 0.000 0.294 113 T C -0.813 173.922 174.700 0.059 0.000 1.159 113 T CA -1.048 61.069 62.100 0.028 0.000 1.008 113 T CB 1.174 70.066 68.868 0.039 0.000 1.289 113 T HN 0.283 nan 8.240 nan 0.000 0.514 114 L N 0.192 121.483 121.223 0.112 0.000 2.436 114 L HA 0.715 5.055 4.340 0.000 0.000 0.268 114 L C -1.021 175.982 176.870 0.222 0.000 0.974 114 L CA -0.491 54.451 54.840 0.169 0.000 0.826 114 L CB 1.939 44.119 42.059 0.200 0.000 1.291 114 L HN 0.977 nan 8.230 nan 0.000 0.406 115 E N 3.053 123.357 120.200 0.174 0.000 2.187 115 E HA 0.609 4.959 4.350 0.000 0.000 0.268 115 E C -1.466 175.239 176.600 0.175 0.000 0.896 115 E CA -0.329 56.158 56.400 0.144 0.000 0.766 115 E CB 2.054 31.803 29.700 0.081 0.000 1.142 115 E HN 0.634 nan 8.360 nan 0.000 0.408 116 T N 2.394 117.056 114.554 0.180 0.000 2.769 116 T HA 0.266 4.616 4.350 0.000 0.000 0.306 116 T C -1.650 173.133 174.700 0.138 0.000 1.400 116 T CA -0.663 61.539 62.100 0.170 0.000 1.007 116 T CB 1.387 70.372 68.868 0.195 0.000 1.392 116 T HN 0.486 nan 8.240 nan 0.000 0.500 117 E N 1.734 122.018 120.200 0.140 0.000 2.191 117 E HA 0.601 4.951 4.350 0.000 0.000 0.278 117 E C -0.753 175.923 176.600 0.126 0.000 0.972 117 E CA -0.909 55.585 56.400 0.157 0.000 0.804 117 E CB 1.439 31.277 29.700 0.231 0.000 1.110 117 E HN 0.311 nan 8.360 nan 0.000 0.394 118 I N 3.387 124.009 120.570 0.087 0.000 2.569 118 I HA 0.281 4.451 4.170 0.000 0.000 0.290 118 I C -2.464 173.588 176.117 -0.108 0.000 1.088 118 I CA -2.736 58.546 61.300 -0.029 0.000 1.047 118 I CB 1.752 39.728 38.000 -0.040 0.000 1.237 118 I HN 0.288 nan 8.210 nan 0.000 0.421 119 P HA 0.129 nan 4.420 nan 0.000 0.274 119 P C 0.635 177.935 177.300 0.000 0.000 1.231 119 P CA -0.071 62.677 63.100 -0.586 0.000 0.790 119 P CB 1.417 32.667 31.700 -0.749 0.000 0.951 120 E N 2.351 122.649 120.200 0.163 0.000 2.187 120 E HA -0.266 4.084 4.350 0.000 0.000 0.199 120 E C 1.916 178.615 176.600 0.165 0.000 1.004 120 E CA 1.422 58.016 56.400 0.325 0.000 0.813 120 E CB -0.065 29.924 29.700 0.481 0.000 0.736 120 E HN 0.407 nan 8.360 nan 0.000 0.468 121 R N -0.826 119.699 120.500 0.043 0.000 2.200 121 R HA -0.182 4.158 4.340 0.000 0.000 0.234 121 R C 1.297 177.484 176.300 -0.188 0.000 1.127 121 R CA 1.702 57.743 56.100 -0.097 0.000 0.989 121 R CB -0.577 29.586 30.300 -0.228 0.000 0.869 121 R HN 0.271 nan 8.270 nan 0.000 0.459 122 Y N 1.104 121.386 120.300 -0.029 0.000 2.482 122 Y HA 0.302 4.853 4.550 0.000 0.000 0.270 122 Y C 0.594 176.448 175.900 -0.077 0.000 1.152 122 Y CA -0.205 57.864 58.100 -0.053 0.000 1.292 122 Y CB 0.450 38.866 38.460 -0.074 0.000 1.070 122 Y HN -0.075 nan 8.280 nan 0.000 0.528 123 L N 1.603 122.843 121.223 0.029 0.000 2.325 123 L HA 0.428 4.768 4.340 0.000 0.000 0.279 123 L C -0.370 176.461 176.870 -0.064 0.000 1.054 123 L CA -0.717 54.023 54.840 -0.166 0.000 0.804 123 L CB 1.490 43.220 42.059 -0.548 0.000 1.200 123 L HN 0.129 nan 8.230 nan 0.000 0.436 124 E N 1.439 121.550 120.200 -0.149 0.000 2.331 124 E HA 0.330 4.680 4.350 0.000 0.000 0.275 124 E C -1.291 175.266 176.600 -0.071 0.000 0.895 124 E CA -1.151 55.269 56.400 0.033 0.000 0.753 124 E CB 2.180 31.898 29.700 0.029 0.000 1.216 124 E HN 0.383 nan 8.360 nan 0.000 0.434 125 K N 1.768 122.236 120.400 0.112 0.000 2.524 125 K HA 0.153 4.473 4.320 0.000 0.000 0.279 125 K C -0.089 176.497 176.600 -0.024 0.000 0.993 125 K CA 0.312 56.634 56.287 0.058 0.000 1.030 125 K CB 0.469 33.054 32.500 0.142 0.000 0.891 125 K HN 0.622 nan 8.250 nan 0.000 0.488 126 A N 0.000 122.782 122.820 -0.063 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 126 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486