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 2dd4_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 0.000 176.574 176.600 -0.043 0.000 0.988 7 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 7 K CB 0.000 32.518 32.500 0.031 0.000 1.064 8 P HA 0.255 nan 4.420 nan 0.000 0.272 8 P C -1.357 175.782 177.300 -0.269 0.000 1.223 8 P CA -0.666 62.290 63.100 -0.239 0.000 0.784 8 P CB 0.584 32.071 31.700 -0.356 0.000 0.923 9 V N 2.081 121.777 119.914 -0.363 0.000 2.448 9 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 9 V C -0.896 174.981 176.094 -0.363 0.000 1.025 9 V CA -0.618 61.550 62.300 -0.220 0.000 0.859 9 V CB 1.124 32.888 31.823 -0.100 0.000 0.988 9 V HN 0.567 nan 8.190 nan 0.000 0.431 10 W N 2.064 123.367 121.300 0.006 0.000 2.433 10 W HA 0.433 5.093 4.660 -0.000 0.000 0.315 10 W C 0.269 176.799 176.519 0.019 0.000 1.087 10 W CA -0.586 56.765 57.345 0.010 0.000 1.205 10 W CB 0.668 30.132 29.460 0.007 0.000 1.288 10 W HN 0.462 nan 8.180 nan 0.000 0.504 11 D N 3.374 123.898 120.400 0.206 0.000 2.359 11 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 11 D C 0.850 177.267 176.300 0.195 0.000 1.264 11 D CA 0.127 54.221 54.000 0.158 0.000 0.911 11 D CB 0.673 41.543 40.800 0.117 0.000 1.056 11 D HN 0.443 nan 8.370 nan 0.000 0.499 12 R N 1.730 122.326 120.500 0.160 0.000 2.317 12 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 12 R C 1.379 177.747 176.300 0.113 0.000 0.914 12 R CA 0.407 56.586 56.100 0.132 0.000 1.060 12 R CB 0.265 30.623 30.300 0.097 0.000 1.015 12 R HN 0.409 nan 8.270 nan 0.000 0.498 13 T N -3.750 110.876 114.554 0.120 0.000 2.985 13 T HA -0.019 4.331 4.350 -0.000 0.000 0.254 13 T C 1.538 176.294 174.700 0.093 0.000 1.021 13 T CA 0.007 62.158 62.100 0.086 0.000 0.957 13 T CB -0.043 68.861 68.868 0.060 0.000 1.047 13 T HN 0.206 nan 8.240 nan 0.000 0.511 14 H N 1.556 120.670 119.070 0.073 0.000 2.265 14 H HA -0.185 4.371 4.556 -0.000 0.000 0.295 14 H C 2.213 177.586 175.328 0.076 0.000 1.084 14 H CA 2.569 58.660 56.048 0.072 0.000 1.261 14 H CB -0.746 29.074 29.762 0.096 0.000 1.360 14 H HN 0.548 nan 8.280 nan 0.000 0.487 15 H N -0.178 118.793 119.070 -0.165 0.000 2.319 15 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 15 H C 2.234 177.441 175.328 -0.202 0.000 1.092 15 H CA 2.186 58.108 56.048 -0.211 0.000 1.302 15 H CB -0.688 29.058 29.762 -0.026 0.000 1.373 15 H HN 0.481 nan 8.280 nan 0.000 0.497 16 A N 0.794 123.532 122.820 -0.137 0.000 1.877 16 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 16 A C 2.280 179.741 177.584 -0.205 0.000 1.186 16 A CA 1.838 53.773 52.037 -0.170 0.000 0.620 16 A CB -0.412 18.556 19.000 -0.054 0.000 0.822 16 A HN 0.506 nan 8.150 nan 0.000 0.443 17 K N -1.099 119.198 120.400 -0.171 0.000 2.103 17 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 17 K C 2.132 178.605 176.600 -0.213 0.000 1.048 17 K CA 1.705 57.901 56.287 -0.150 0.000 0.930 17 K CB -0.254 32.190 32.500 -0.093 0.000 0.716 17 K HN 0.666 nan 8.250 nan 0.000 0.444 18 M N -0.218 119.181 119.600 -0.335 0.000 2.236 18 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 18 M C 1.811 177.880 176.300 -0.385 0.000 1.070 18 M CA 1.500 56.581 55.300 -0.365 0.000 1.137 18 M CB 0.177 32.480 32.600 -0.495 0.000 1.378 18 M HN 0.105 nan 8.290 nan 0.000 0.426 19 A N -0.463 122.077 122.820 -0.467 0.000 2.197 19 A HA 0.190 4.510 4.320 -0.000 0.000 0.210 19 A C 0.860 178.275 177.584 -0.282 0.000 1.180 19 A CA 0.118 51.896 52.037 -0.432 0.000 0.846 19 A CB -0.476 18.160 19.000 -0.606 0.000 0.884 19 A HN 0.413 nan 8.150 nan 0.000 0.487 20 T N 0.778 115.192 114.554 -0.233 0.000 2.866 20 T HA 0.370 4.720 4.350 -0.000 0.000 0.293 20 T C 1.437 176.060 174.700 -0.128 0.000 1.005 20 T CA 1.323 63.330 62.100 -0.154 0.000 1.162 20 T CB 0.390 69.186 68.868 -0.121 0.000 0.968 20 T HN 1.353 nan 8.240 nan 0.000 0.530 21 G N 2.729 111.466 108.800 -0.104 0.000 2.189 21 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 21 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 21 G C 0.719 175.564 174.900 -0.092 0.000 0.975 21 G CA 0.596 45.646 45.100 -0.084 0.000 0.644 21 G HN 0.717 nan 8.290 nan 0.000 0.537 22 I N -0.500 119.997 120.570 -0.122 0.000 3.739 22 I HA 0.512 4.682 4.170 -0.000 0.000 0.272 22 I C 1.442 177.478 176.117 -0.136 0.000 1.167 22 I CA 0.722 61.945 61.300 -0.128 0.000 1.386 22 I CB 0.624 38.527 38.000 -0.162 0.000 1.490 22 I HN 1.037 nan 8.210 nan 0.000 0.452 23 G N 1.602 110.301 108.800 -0.169 0.000 2.541 23 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 23 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 23 G C -1.770 173.010 174.900 -0.199 0.000 1.286 23 G CA -0.624 44.383 45.100 -0.155 0.000 0.894 23 G HN 0.202 nan 8.290 nan 0.000 0.575 24 D N 0.123 120.435 120.400 -0.146 0.000 2.629 24 D HA 0.636 5.276 4.640 -0.000 0.000 0.250 24 D C -0.869 175.348 176.300 -0.139 0.000 1.126 24 D CA -1.641 52.289 54.000 -0.116 0.000 0.852 24 D CB 2.008 42.818 40.800 0.017 0.000 1.335 24 D HN 0.220 nan 8.370 nan 0.000 0.518 25 P HA 0.051 nan 4.420 nan 0.000 0.253 25 P C 0.609 177.858 177.300 -0.086 0.000 1.260 25 P CA 0.180 63.230 63.100 -0.083 0.000 0.800 25 P CB 0.705 32.221 31.700 -0.307 0.000 1.162 26 Q N 0.289 120.007 119.800 -0.137 0.000 2.197 26 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 26 Q C 2.286 178.179 176.000 -0.179 0.000 0.984 26 Q CA 2.141 57.873 55.803 -0.118 0.000 0.869 26 Q CB -1.408 27.266 28.738 -0.106 0.000 0.906 26 Q HN 0.541 nan 8.270 nan 0.000 0.426 27 C N -1.489 117.608 119.300 -0.338 0.000 2.449 27 C HA 0.042 4.502 4.460 -0.000 0.000 0.283 27 C C 1.556 176.233 174.990 -0.522 0.000 1.453 27 C CA -0.303 58.430 59.018 -0.476 0.000 1.779 27 C CB -1.339 26.002 27.740 -0.665 0.000 1.779 27 C HN 0.255 nan 8.230 nan 0.000 0.546 28 F N 0.882 120.782 119.950 -0.084 0.000 2.695 28 F HA 0.330 4.857 4.527 -0.000 0.000 0.303 28 F C 1.319 177.054 175.800 -0.109 0.000 1.091 28 F CA -0.638 57.315 58.000 -0.077 0.000 1.300 28 F CB -0.369 38.587 39.000 -0.074 0.000 1.071 28 F HN 0.089 nan 8.300 nan 0.000 0.578 29 K N 0.726 121.133 120.400 0.011 0.000 2.530 29 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 29 K C 1.382 177.963 176.600 -0.032 0.000 1.004 29 K CA 1.210 57.472 56.287 -0.042 0.000 1.071 29 K CB 0.008 32.492 32.500 -0.027 0.000 0.876 29 K HN 0.457 nan 8.250 nan 0.000 0.487 30 G N 3.812 112.574 108.800 -0.064 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 0.731 175.632 174.900 0.002 0.000 0.987 30 G CA 0.583 45.683 45.100 0.001 0.000 0.625 30 G HN 0.659 nan 8.290 nan 0.000 0.532 31 M N 0.408 119.998 119.600 -0.017 0.000 2.558 31 M HA 0.328 4.808 4.480 -0.000 0.000 0.255 31 M C 2.552 178.847 176.300 -0.009 0.000 1.113 31 M CA 1.292 56.603 55.300 0.018 0.000 1.097 31 M CB 0.163 32.812 32.600 0.081 0.000 1.426 31 M HN 0.458 nan 8.290 nan 0.000 0.488 32 A N 0.308 123.068 122.820 -0.100 0.000 2.195 32 A HA 0.478 4.798 4.320 -0.000 0.000 0.210 32 A C 1.380 179.026 177.584 0.105 0.000 1.165 32 A CA 0.747 52.739 52.037 -0.076 0.000 0.806 32 A CB -0.462 18.311 19.000 -0.379 0.000 0.847 32 A HN 0.534 nan 8.150 nan 0.000 0.482 33 G N 0.038 108.923 108.800 0.141 0.000 2.553 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 33 G C -0.289 174.829 174.900 0.363 0.000 1.277 33 G CA -0.047 45.175 45.100 0.202 0.000 0.910 33 G HN 0.582 nan 8.290 nan 0.000 0.576 34 K N 1.038 121.583 120.400 0.242 0.000 2.322 34 K HA 0.471 4.791 4.320 -0.000 0.000 0.283 34 K C 0.889 177.587 176.600 0.163 0.000 1.042 34 K CA 0.448 56.843 56.287 0.180 0.000 0.958 34 K CB 1.040 33.581 32.500 0.069 0.000 0.984 34 K HN 0.887 nan 8.250 nan 0.000 0.473 35 S N 1.644 117.295 115.700 -0.082 0.000 2.564 35 S HA 0.044 4.514 4.470 -0.000 0.000 0.278 35 S C 0.916 175.450 174.600 -0.110 0.000 1.333 35 S CA -0.549 57.488 58.200 -0.271 0.000 1.048 35 S CB 1.471 64.154 63.200 -0.862 0.000 0.900 35 S HN 0.760 nan 8.310 nan 0.000 0.505 36 K N 1.168 121.530 120.400 -0.063 0.000 2.228 36 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 36 K C -0.703 175.460 176.600 -0.728 0.000 1.051 36 K CA 0.662 56.706 56.287 -0.404 0.000 0.960 36 K CB 0.018 32.203 32.500 -0.525 0.000 0.743 36 K HN 0.674 nan 8.250 nan 0.000 0.458 37 F N -0.642 119.288 119.950 -0.033 0.000 2.631 37 F HA 0.394 4.921 4.527 -0.000 0.000 0.328 37 F C -0.461 175.318 175.800 -0.036 0.000 1.067 37 F CA -1.131 56.789 58.000 -0.134 0.000 0.969 37 F CB 1.661 40.408 39.000 -0.421 0.000 1.332 37 F HN -0.192 nan 8.300 nan 0.000 0.490 38 N N -1.310 117.475 118.700 0.141 0.000 2.455 38 N HA 0.559 5.299 4.740 -0.000 0.000 0.278 38 N C -1.652 173.888 175.510 0.050 0.000 1.291 38 N CA -0.817 52.274 53.050 0.067 0.000 0.780 38 N CB 1.924 40.409 38.487 -0.002 0.000 1.520 38 N HN 0.221 nan 8.380 nan 0.000 0.486 39 V N 1.066 120.998 119.914 0.029 0.000 2.720 39 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 39 V C 1.510 177.598 176.094 -0.009 0.000 1.071 39 V CA 1.972 64.279 62.300 0.012 0.000 1.199 39 V CB 0.060 31.884 31.823 0.003 0.000 0.900 39 V HN 1.041 nan 8.190 nan 0.000 0.494 40 G N 3.578 112.361 108.800 -0.029 0.000 2.258 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G C -0.018 174.851 174.900 -0.051 0.000 1.006 40 G CA 0.054 45.132 45.100 -0.037 0.000 0.620 40 G HN 0.681 nan 8.290 nan 0.000 0.511 41 D N 1.302 121.671 120.400 -0.051 0.000 2.414 41 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 41 D C 0.839 177.058 176.300 -0.134 0.000 1.129 41 D CA 0.183 54.146 54.000 -0.061 0.000 0.885 41 D CB 0.476 41.267 40.800 -0.014 0.000 1.198 41 D HN 0.168 nan 8.370 nan 0.000 0.437 42 R N 1.261 121.690 120.500 -0.120 0.000 2.229 42 R HA 0.406 4.746 4.340 -0.000 0.000 0.328 42 R C -0.429 175.749 176.300 -0.202 0.000 1.009 42 R CA -0.656 55.355 56.100 -0.149 0.000 0.864 42 R CB 0.971 31.214 30.300 -0.094 0.000 1.085 42 R HN 0.288 nan 8.270 nan 0.000 0.453 43 V N 0.085 119.834 119.914 -0.276 0.000 2.962 43 V HA 0.647 4.767 4.120 -0.000 0.000 0.313 43 V C -0.190 175.780 176.094 -0.207 0.000 1.099 43 V CA -1.276 60.822 62.300 -0.337 0.000 0.971 43 V CB 2.572 34.023 31.823 -0.620 0.000 1.028 43 V HN 0.706 nan 8.190 nan 0.000 0.430 44 R N 2.731 123.139 120.500 -0.153 0.000 2.604 44 R HA 0.653 4.993 4.340 -0.000 0.000 0.287 44 R C -1.042 175.227 176.300 -0.051 0.000 0.970 44 R CA -0.927 55.136 56.100 -0.061 0.000 0.946 44 R CB 1.542 31.816 30.300 -0.043 0.000 1.127 44 R HN 0.777 nan 8.270 nan 0.000 0.473 45 I N 4.290 124.863 120.570 0.005 0.000 2.337 45 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 45 I C 0.245 176.377 176.117 0.025 0.000 1.046 45 I CA -0.280 61.032 61.300 0.019 0.000 1.324 45 I CB 0.891 38.895 38.000 0.006 0.000 1.409 45 I HN 0.528 nan 8.210 nan 0.000 0.494 46 K N 4.023 124.462 120.400 0.065 0.000 2.350 46 K HA 0.026 4.346 4.320 -0.000 0.000 0.279 46 K C 0.070 176.728 176.600 0.098 0.000 1.027 46 K CA -0.237 56.083 56.287 0.054 0.000 0.969 46 K CB 0.668 33.182 32.500 0.022 0.000 0.954 46 K HN 0.354 nan 8.250 nan 0.000 0.474 47 D N 4.345 124.771 120.400 0.042 0.000 2.713 47 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 47 D C -0.310 176.017 176.300 0.044 0.000 1.136 47 D CA -0.158 53.867 54.000 0.042 0.000 1.010 47 D CB -0.273 40.529 40.800 0.003 0.000 1.084 47 D HN 0.309 nan 8.370 nan 0.000 0.495 48 L N 1.721 122.996 121.223 0.087 0.000 2.467 48 L HA 0.263 4.603 4.340 -0.000 0.000 0.270 48 L C -1.513 175.381 176.870 0.041 0.000 1.205 48 L CA -1.703 53.147 54.840 0.017 0.000 0.828 48 L CB -0.073 41.919 42.059 -0.111 0.000 1.101 48 L HN 0.148 nan 8.230 nan 0.000 0.479 49 P HA -0.024 nan 4.420 nan 0.000 0.266 49 P C -0.627 176.680 177.300 0.011 0.000 1.195 49 P CA 0.062 63.152 63.100 -0.017 0.000 0.768 49 P CB 0.385 32.056 31.700 -0.048 0.000 0.838 50 D N 1.731 122.129 120.400 -0.003 0.000 2.501 50 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 50 D C 0.210 176.508 176.300 -0.003 0.000 1.202 50 D CA -0.362 53.651 54.000 0.022 0.000 0.829 50 D CB -0.643 40.166 40.800 0.014 0.000 1.023 50 D HN 0.073 nan 8.370 nan 0.000 0.499 51 L N 0.911 122.069 121.223 -0.108 0.000 2.578 51 L HA 0.054 4.394 4.340 -0.000 0.000 0.279 51 L C 0.335 177.109 176.870 -0.160 0.000 1.227 51 L CA 0.808 55.463 54.840 -0.308 0.000 0.900 51 L CB -0.542 41.151 42.059 -0.611 0.000 1.144 51 L HN 0.087 nan 8.230 nan 0.000 0.496 52 F N 2.050 122.085 119.950 0.142 0.000 2.568 52 F HA -0.334 4.193 4.527 -0.000 0.000 0.650 52 F C 0.024 176.068 175.800 0.406 0.000 0.492 52 F CA 1.856 59.997 58.000 0.235 0.000 0.801 52 F CB -1.921 37.197 39.000 0.196 0.000 1.661 52 F HN 0.621 nan 8.300 nan 0.000 0.261 53 Y N -0.955 119.564 120.300 0.365 0.000 2.573 53 Y HA 0.497 5.047 4.550 -0.000 0.000 0.328 53 Y C -0.369 175.664 175.900 0.222 0.000 1.170 53 Y CA -0.518 57.760 58.100 0.297 0.000 1.078 53 Y CB 1.803 40.512 38.460 0.414 0.000 1.341 53 Y HN 0.179 nan 8.280 nan 0.000 0.459 54 T N 3.927 118.195 114.554 -0.477 0.000 2.907 54 T HA 0.450 4.800 4.350 -0.000 0.000 0.344 54 T C -1.006 173.371 174.700 -0.537 0.000 1.675 54 T CA -0.643 61.252 62.100 -0.341 0.000 1.076 54 T CB 1.124 69.932 68.868 -0.100 0.000 1.483 54 T HN 0.765 nan 8.240 nan 0.000 0.487 55 R N 1.267 121.558 120.500 -0.349 0.000 2.600 55 R HA 0.234 4.574 4.340 -0.000 0.000 0.392 55 R C -0.365 175.781 176.300 -0.257 0.000 1.032 55 R CA -0.240 55.703 56.100 -0.260 0.000 1.139 55 R CB 0.965 31.196 30.300 -0.116 0.000 1.400 55 R HN 0.471 nan 8.270 nan 0.000 0.566 56 T N 2.292 116.606 114.554 -0.399 0.000 2.929 56 T HA 0.280 4.630 4.350 -0.000 0.000 0.331 56 T C 0.043 174.485 174.700 -0.430 0.000 1.120 56 T CA -0.563 61.211 62.100 -0.543 0.000 0.973 56 T CB 0.516 68.708 68.868 -1.126 0.000 1.036 56 T HN -0.077 nan 8.240 nan 0.000 0.502 57 M N 1.935 121.285 119.600 -0.416 0.000 2.235 57 M HA 0.023 4.503 4.480 -0.000 0.000 0.336 57 M C 1.979 178.036 176.300 -0.406 0.000 1.146 57 M CA 0.607 55.654 55.300 -0.420 0.000 1.018 57 M CB -0.224 31.970 32.600 -0.676 0.000 1.694 57 M HN 0.403 nan 8.290 nan 0.000 0.451 58 T N 1.479 115.912 114.554 -0.203 0.000 2.759 58 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 58 T C 1.333 175.965 174.700 -0.114 0.000 1.042 58 T CA 1.939 63.968 62.100 -0.118 0.000 1.140 58 T CB -0.559 68.301 68.868 -0.014 0.000 0.864 58 T HN 0.756 nan 8.240 nan 0.000 0.455 59 Y N 2.200 122.448 120.300 -0.087 0.000 2.651 59 Y HA -0.002 4.548 4.550 -0.000 0.000 0.296 59 Y C 2.184 177.859 175.900 -0.375 0.000 1.150 59 Y CA 0.950 58.955 58.100 -0.158 0.000 1.348 59 Y CB -1.384 37.089 38.460 0.022 0.000 0.983 59 Y HN 0.237 nan 8.280 nan 0.000 0.555 60 T N -2.954 111.267 114.554 -0.555 0.000 3.044 60 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 60 T C 0.701 175.173 174.700 -0.381 0.000 1.081 60 T CA -0.516 61.208 62.100 -0.626 0.000 1.040 60 T CB -0.104 68.339 68.868 -0.709 0.000 0.962 60 T HN 0.008 nan 8.240 nan 0.000 0.506 61 R N 1.836 122.181 120.500 -0.258 0.000 2.502 61 R HA 0.387 4.727 4.340 -0.000 0.000 0.292 61 R C 1.652 177.881 176.300 -0.118 0.000 0.998 61 R CA 0.613 56.626 56.100 -0.146 0.000 1.056 61 R CB -0.920 29.322 30.300 -0.097 0.000 0.939 61 R HN 0.597 nan 8.270 nan 0.000 0.411 62 G N 0.624 109.379 108.800 -0.076 0.000 2.179 62 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 62 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 62 G C 0.303 175.166 174.900 -0.063 0.000 0.977 62 G CA 0.311 45.377 45.100 -0.058 0.000 0.641 62 G HN 0.908 nan 8.290 nan 0.000 0.533 63 A N -0.329 122.435 122.820 -0.094 0.000 2.286 63 A HA 0.799 5.119 4.320 -0.000 0.000 0.286 63 A C 0.429 178.078 177.584 0.108 0.000 1.097 63 A CA 0.799 52.797 52.037 -0.065 0.000 0.821 63 A CB 0.836 19.671 19.000 -0.275 0.000 1.076 63 A HN 0.683 nan 8.150 nan 0.000 0.490 64 T N 0.555 115.190 114.554 0.134 0.000 2.823 64 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 64 T C 0.330 175.091 174.700 0.102 0.000 0.998 64 T CA 0.234 62.391 62.100 0.095 0.000 0.994 64 T CB 1.628 70.499 68.868 0.004 0.000 0.960 64 T HN 1.150 nan 8.240 nan 0.000 0.448 65 G N 1.013 109.712 108.800 -0.169 0.000 2.766 65 G HA2 0.655 4.615 3.960 -0.000 0.000 0.288 65 G HA3 0.655 4.615 3.960 -0.000 0.000 0.288 65 G C -1.193 173.474 174.900 -0.389 0.000 1.408 65 G CA -0.648 44.149 45.100 -0.505 0.000 0.852 65 G HN 0.602 nan 8.290 nan 0.000 0.487 66 T N 0.927 115.256 114.554 -0.375 0.000 2.797 66 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 66 T C 0.212 174.763 174.700 -0.247 0.000 0.991 66 T CA -0.126 61.824 62.100 -0.250 0.000 0.979 66 T CB 1.231 70.003 68.868 -0.160 0.000 0.943 66 T HN 0.340 nan 8.240 nan 0.000 0.444 67 I N 3.681 124.128 120.570 -0.205 0.000 2.452 67 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 67 I C 1.430 177.508 176.117 -0.065 0.000 1.079 67 I CA -0.057 61.163 61.300 -0.134 0.000 1.387 67 I CB 0.980 38.911 38.000 -0.116 0.000 1.404 67 I HN 0.536 nan 8.210 nan 0.000 0.522 68 V N 3.084 122.975 119.914 -0.039 0.000 3.643 68 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 68 V C 0.530 176.632 176.094 0.013 0.000 1.351 68 V CA -0.011 62.279 62.300 -0.018 0.000 1.073 68 V CB -0.188 31.621 31.823 -0.023 0.000 0.863 68 V HN 0.888 nan 8.190 nan 0.000 0.436 69 R N -0.258 120.265 120.500 0.039 0.000 2.728 69 R HA 0.453 4.793 4.340 -0.000 0.000 0.259 69 R C -2.419 173.915 176.300 0.056 0.000 1.057 69 R CA -0.774 55.352 56.100 0.044 0.000 0.908 69 R CB 1.530 31.854 30.300 0.039 0.000 1.259 69 R HN 0.190 nan 8.270 nan 0.000 0.472 70 L N 5.040 126.269 121.223 0.009 0.000 2.288 70 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 70 L C 1.412 178.310 176.870 0.047 0.000 1.072 70 L CA 0.013 54.808 54.840 -0.074 0.000 0.862 70 L CB 1.454 43.356 42.059 -0.262 0.000 1.245 70 L HN 0.660 nan 8.230 nan 0.000 0.432 71 V N 2.328 122.218 119.914 -0.040 0.000 2.427 71 V HA 0.021 4.141 4.120 -0.000 0.000 0.248 71 V C 0.287 176.421 176.094 0.066 0.000 1.051 71 V CA 1.196 63.468 62.300 -0.047 0.000 1.048 71 V CB -1.093 30.608 31.823 -0.203 0.000 0.666 71 V HN 0.704 nan 8.190 nan 0.000 0.456 72 Y N -2.338 118.072 120.300 0.184 0.000 3.035 72 Y HA 0.706 5.256 4.550 -0.000 0.000 0.388 72 Y C -1.070 174.745 175.900 -0.143 0.000 1.268 72 Y CA -2.117 55.996 58.100 0.023 0.000 1.128 72 Y CB 0.224 38.652 38.460 -0.052 0.000 1.820 72 Y HN 0.093 nan 8.280 nan 0.000 0.432 73 E N 0.807 120.995 120.200 -0.020 0.000 2.212 73 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 73 E C -1.249 175.369 176.600 0.030 0.000 0.902 73 E CA -1.004 55.265 56.400 -0.219 0.000 0.779 73 E CB 2.193 31.547 29.700 -0.576 0.000 1.172 73 E HN 0.728 nan 8.360 nan 0.000 0.409 74 S N 2.245 117.944 115.700 -0.001 0.000 2.597 74 S HA 0.393 4.863 4.470 -0.000 0.000 0.274 74 S C -2.958 171.560 174.600 -0.137 0.000 1.132 74 S CA -1.245 56.801 58.200 -0.256 0.000 0.835 74 S CB 1.250 64.216 63.200 -0.391 0.000 1.092 74 S HN 0.126 nan 8.310 nan 0.000 0.457 75 P HA 0.368 nan 4.420 nan 0.000 0.272 75 P C -0.993 176.402 177.300 0.158 0.000 1.223 75 P CA -0.105 62.905 63.100 -0.150 0.000 0.784 75 P CB 0.438 31.975 31.700 -0.271 0.000 0.923 76 A N 2.624 125.584 122.820 0.233 0.000 2.445 76 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 76 A C 1.632 179.403 177.584 0.312 0.000 1.075 76 A CA 0.431 52.670 52.037 0.337 0.000 0.777 76 A CB -0.412 18.703 19.000 0.192 0.000 1.013 76 A HN 0.597 nan 8.150 nan 0.000 0.493 77 A N 1.305 124.351 122.820 0.377 0.000 1.978 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 77 A C 1.642 179.488 177.584 0.438 0.000 1.170 77 A CA 2.062 54.315 52.037 0.360 0.000 0.636 77 A CB -0.527 18.695 19.000 0.370 0.000 0.810 77 A HN 0.873 nan 8.150 nan 0.000 0.448 78 E N 0.263 120.706 120.200 0.405 0.000 2.267 78 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 78 E C 1.170 178.030 176.600 0.433 0.000 0.998 78 E CA 1.395 58.079 56.400 0.474 0.000 0.830 78 E CB -0.055 29.838 29.700 0.323 0.000 0.751 78 E HN 0.624 nan 8.360 nan 0.000 0.491 79 D N -0.706 119.876 120.400 0.304 0.000 2.490 79 D HA -0.040 4.600 4.640 -0.000 0.000 0.244 79 D C 1.683 178.111 176.300 0.213 0.000 0.979 79 D CA 0.341 54.487 54.000 0.243 0.000 0.924 79 D CB -0.143 40.748 40.800 0.151 0.000 1.075 79 D HN 0.152 nan 8.370 nan 0.000 0.488 80 E N 1.061 121.356 120.200 0.158 0.000 2.085 80 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 80 E C 1.793 178.410 176.600 0.029 0.000 0.994 80 E CA 1.020 57.472 56.400 0.088 0.000 0.801 80 E CB 0.064 29.801 29.700 0.062 0.000 0.743 80 E HN 0.119 nan 8.360 nan 0.000 0.453 81 A N -0.494 122.320 122.820 -0.010 0.000 2.172 81 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 81 A C 1.061 178.312 177.584 -0.556 0.000 1.154 81 A CA 0.698 52.533 52.037 -0.336 0.000 0.701 81 A CB -0.239 18.369 19.000 -0.653 0.000 0.789 81 A HN 0.308 nan 8.150 nan 0.000 0.465 82 F N -1.257 118.678 119.950 -0.025 0.000 2.698 82 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 82 F C 1.551 177.378 175.800 0.045 0.000 1.108 82 F CA 0.212 58.211 58.000 -0.002 0.000 1.263 82 F CB 0.455 39.469 39.000 0.023 0.000 1.013 82 F HN 0.270 nan 8.300 nan 0.000 0.532 83 G N 1.000 109.883 108.800 0.138 0.000 2.143 83 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 83 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 83 G C -0.212 174.777 174.900 0.147 0.000 0.991 83 G CA -0.143 45.047 45.100 0.149 0.000 0.689 83 G HN 0.484 nan 8.290 nan 0.000 0.522 84 N N 0.374 119.162 118.700 0.147 0.000 2.558 84 N HA 0.489 5.229 4.740 -0.000 0.000 0.242 84 N C 0.337 175.903 175.510 0.094 0.000 0.979 84 N CA -0.470 52.649 53.050 0.115 0.000 0.931 84 N CB 1.021 39.581 38.487 0.122 0.000 1.122 84 N HN 0.377 nan 8.380 nan 0.000 0.508 85 E N 1.037 121.289 120.200 0.087 0.000 2.603 85 E HA -0.057 4.293 4.350 -0.000 0.000 0.211 85 E C 0.773 177.418 176.600 0.075 0.000 0.995 85 E CA -0.010 56.434 56.400 0.074 0.000 0.990 85 E CB 0.396 30.200 29.700 0.174 0.000 1.036 85 E HN 0.574 nan 8.360 nan 0.000 0.475 86 E N 0.619 120.857 120.200 0.063 0.000 2.347 86 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 86 E C -0.128 176.501 176.600 0.048 0.000 1.008 86 E CA 0.598 57.033 56.400 0.059 0.000 0.852 86 E CB -0.309 29.416 29.700 0.041 0.000 0.783 86 E HN 0.199 nan 8.360 nan 0.000 0.505 87 N N 0.273 118.992 118.700 0.032 0.000 2.392 87 N HA 0.388 5.128 4.740 -0.000 0.000 0.283 87 N C -1.484 174.025 175.510 -0.002 0.000 1.003 87 N CA -0.555 52.511 53.050 0.026 0.000 0.892 87 N CB 2.456 40.963 38.487 0.033 0.000 1.193 87 N HN -0.164 nan 8.380 nan 0.000 0.487 88 V N 1.645 121.558 119.914 -0.002 0.000 2.680 88 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 88 V C -0.179 175.919 176.094 0.008 0.000 1.052 88 V CA -0.626 61.652 62.300 -0.036 0.000 0.908 88 V CB 1.619 33.410 31.823 -0.053 0.000 1.001 88 V HN 0.789 nan 8.190 nan 0.000 0.431 89 E N 2.171 122.406 120.200 0.058 0.000 2.433 89 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 89 E C -1.656 175.022 176.600 0.129 0.000 0.950 89 E CA -1.082 55.374 56.400 0.094 0.000 0.796 89 E CB 1.504 31.277 29.700 0.122 0.000 1.330 89 E HN 0.458 nan 8.360 nan 0.000 0.455 90 W N 0.677 122.050 121.300 0.122 0.000 2.218 90 W HA 0.337 4.997 4.660 -0.000 0.000 0.326 90 W C -0.561 175.910 176.519 -0.080 0.000 1.276 90 W CA -0.125 57.215 57.345 -0.008 0.000 1.210 90 W CB 0.552 29.878 29.460 -0.223 0.000 1.143 90 W HN 0.322 nan 8.180 nan 0.000 0.563 91 F N 2.494 122.361 119.950 -0.138 0.000 2.469 91 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 91 F C -0.559 175.019 175.800 -0.370 0.000 1.103 91 F CA -1.381 56.492 58.000 -0.211 0.000 0.979 91 F CB 0.819 39.542 39.000 -0.461 0.000 1.137 91 F HN 0.123 nan 8.300 nan 0.000 0.463 92 Y N 0.272 120.611 120.300 0.066 0.000 2.446 92 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 92 Y C 0.037 175.926 175.900 -0.019 0.000 0.984 92 Y CA -1.050 57.057 58.100 0.012 0.000 1.058 92 Y CB 2.169 40.612 38.460 -0.027 0.000 1.220 92 Y HN 0.408 nan 8.280 nan 0.000 0.455 93 S N 2.888 118.660 115.700 0.120 0.000 2.438 93 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 93 S C -0.909 173.689 174.600 -0.003 0.000 1.141 93 S CA -0.349 57.888 58.200 0.061 0.000 1.080 93 S CB -0.301 62.929 63.200 0.050 0.000 0.978 93 S HN 0.433 nan 8.310 nan 0.000 0.479 94 I N 4.786 125.311 120.570 -0.074 0.000 2.474 94 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 94 I C -0.462 175.446 176.117 -0.348 0.000 1.005 94 I CA -0.556 60.575 61.300 -0.281 0.000 1.113 94 I CB 2.025 39.738 38.000 -0.479 0.000 1.289 94 I HN 0.294 nan 8.210 nan 0.000 0.436 95 V N 6.200 125.879 119.914 -0.391 0.000 2.398 95 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 95 V C -0.614 175.240 176.094 -0.400 0.000 1.026 95 V CA -0.510 61.634 62.300 -0.261 0.000 0.868 95 V CB 1.008 32.758 31.823 -0.122 0.000 0.982 95 V HN 0.368 nan 8.190 nan 0.000 0.443 96 F N 2.478 122.401 119.950 -0.045 0.000 2.480 96 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 96 F C 0.622 176.371 175.800 -0.085 0.000 1.091 96 F CA -0.730 57.224 58.000 -0.077 0.000 0.972 96 F CB 1.610 40.553 39.000 -0.095 0.000 1.150 96 F HN 0.524 nan 8.300 nan 0.000 0.467 97 A N 2.537 125.415 122.820 0.096 0.000 2.409 97 A HA 0.239 4.559 4.320 -0.000 0.000 0.262 97 A C 1.104 178.644 177.584 -0.072 0.000 1.113 97 A CA -0.478 51.565 52.037 0.010 0.000 0.790 97 A CB 0.566 19.571 19.000 0.008 0.000 1.046 97 A HN 0.839 nan 8.150 nan 0.000 0.496 98 Q N 1.877 121.567 119.800 -0.182 0.000 2.135 98 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 98 Q C 1.868 177.673 176.000 -0.325 0.000 0.981 98 Q CA 2.203 57.759 55.803 -0.413 0.000 0.856 98 Q CB -0.242 27.858 28.738 -1.062 0.000 0.902 98 Q HN 0.997 nan 8.270 nan 0.000 0.425 99 K N 0.095 120.419 120.400 -0.127 0.000 2.280 99 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 99 K C 0.695 177.275 176.600 -0.034 0.000 1.047 99 K CA 1.397 57.711 56.287 0.045 0.000 0.942 99 K CB 0.076 32.645 32.500 0.114 0.000 0.739 99 K HN -0.015 nan 8.250 nan 0.000 0.457 100 D N 0.733 121.070 120.400 -0.105 0.000 2.349 100 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 100 D C 1.707 177.847 176.300 -0.267 0.000 1.016 100 D CA 0.506 54.434 54.000 -0.119 0.000 0.870 100 D CB 0.303 41.073 40.800 -0.050 0.000 0.917 100 D HN 0.275 nan 8.370 nan 0.000 0.524 101 L N -1.653 119.273 121.223 -0.496 0.000 2.349 101 L HA 0.172 4.512 4.340 -0.000 0.000 0.200 101 L C 0.135 176.488 176.870 -0.862 0.000 1.064 101 L CA 0.175 54.447 54.840 -0.946 0.000 0.821 101 L CB 0.190 41.277 42.059 -1.620 0.000 1.027 101 L HN -0.065 nan 8.230 nan 0.000 0.476 102 W N 0.067 121.350 121.300 -0.029 0.000 2.318 102 W HA 0.378 5.038 4.660 -0.000 0.000 0.315 102 W C -1.942 174.625 176.519 0.080 0.000 1.033 102 W CA -1.789 55.576 57.345 0.034 0.000 1.275 102 W CB 0.168 29.680 29.460 0.087 0.000 1.250 102 W HN -0.246 nan 8.180 nan 0.000 0.421 103 P HA -0.287 nan 4.420 nan 0.000 0.217 103 P C 1.558 178.963 177.300 0.175 0.000 1.148 103 P CA 1.799 64.992 63.100 0.154 0.000 0.828 103 P CB 0.307 32.072 31.700 0.109 0.000 0.783 104 E N -1.280 119.046 120.200 0.210 0.000 2.478 104 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 104 E C 0.131 176.838 176.600 0.179 0.000 1.045 104 E CA -0.169 56.324 56.400 0.155 0.000 0.868 104 E CB -0.992 28.770 29.700 0.104 0.000 0.885 104 E HN 0.247 nan 8.360 nan 0.000 0.505 105 Y N 2.548 122.949 120.300 0.168 0.000 2.810 105 Y HA -0.062 4.488 4.550 -0.000 0.000 0.332 105 Y C 0.718 176.704 175.900 0.144 0.000 1.243 105 Y CA 0.456 58.666 58.100 0.183 0.000 1.537 105 Y CB 0.588 39.194 38.460 0.243 0.000 1.265 105 Y HN -0.073 nan 8.280 nan 0.000 0.572 106 S N 3.441 119.084 115.700 -0.095 0.000 2.548 106 S HA 0.036 4.506 4.470 -0.000 0.000 0.277 106 S C 0.795 175.409 174.600 0.023 0.000 1.315 106 S CA -0.816 57.359 58.200 -0.041 0.000 1.050 106 S CB 0.442 63.564 63.200 -0.131 0.000 0.918 106 S HN 0.732 nan 8.310 nan 0.000 0.497 107 D N 3.458 123.855 120.400 -0.005 0.000 2.310 107 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 107 D C 1.642 177.892 176.300 -0.083 0.000 0.965 107 D CA 0.980 54.984 54.000 0.007 0.000 0.879 107 D CB -0.267 40.531 40.800 -0.005 0.000 0.921 107 D HN 0.612 nan 8.370 nan 0.000 0.510 108 T N 0.148 114.541 114.554 -0.268 0.000 2.833 108 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 108 T C 0.680 175.077 174.700 -0.505 0.000 1.054 108 T CA 0.697 62.500 62.100 -0.495 0.000 1.135 108 T CB -0.114 68.235 68.868 -0.865 0.000 0.869 108 T HN 0.099 nan 8.240 nan 0.000 0.466 109 F N 0.701 120.675 119.950 0.040 0.000 2.883 109 F HA 0.608 5.135 4.527 -0.000 0.000 0.312 109 F C 1.350 177.270 175.800 0.201 0.000 1.246 109 F CA -1.558 56.506 58.000 0.107 0.000 1.238 109 F CB -0.651 38.404 39.000 0.092 0.000 1.195 109 F HN 0.016 nan 8.300 nan 0.000 0.526 110 A N 0.253 123.203 122.820 0.218 0.000 2.076 110 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 110 A C 1.968 179.650 177.584 0.164 0.000 1.160 110 A CA 1.638 53.781 52.037 0.177 0.000 0.653 110 A CB -0.325 18.730 19.000 0.092 0.000 0.801 110 A HN 0.443 nan 8.150 nan 0.000 0.455 111 N N 0.467 119.270 118.700 0.173 0.000 2.280 111 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 111 N C -0.775 174.810 175.510 0.125 0.000 1.109 111 N CA 0.063 53.188 53.050 0.125 0.000 0.855 111 N CB 0.015 38.563 38.487 0.102 0.000 0.974 111 N HN 0.359 nan 8.380 nan 0.000 0.482 112 D N 1.405 121.916 120.400 0.184 0.000 2.443 112 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 112 D C 0.999 177.318 176.300 0.032 0.000 1.136 112 D CA 0.721 54.803 54.000 0.136 0.000 0.879 112 D CB 0.924 41.876 40.800 0.254 0.000 1.195 112 D HN 0.210 nan 8.370 nan 0.000 0.443 113 T N -1.370 113.202 114.554 0.030 0.000 2.778 113 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 113 T C -0.789 173.948 174.700 0.062 0.000 1.144 113 T CA -1.055 61.064 62.100 0.030 0.000 1.010 113 T CB 1.159 70.052 68.868 0.040 0.000 1.325 113 T HN 0.284 nan 8.240 nan 0.000 0.515 114 L N 0.192 121.485 121.223 0.118 0.000 2.438 114 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 114 L C -1.053 175.952 176.870 0.225 0.000 0.972 114 L CA -0.488 54.458 54.840 0.177 0.000 0.831 114 L CB 1.911 44.100 42.059 0.217 0.000 1.273 114 L HN 0.964 nan 8.230 nan 0.000 0.405 115 E N 3.058 123.361 120.200 0.173 0.000 2.187 115 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 115 E C -1.455 175.247 176.600 0.170 0.000 0.896 115 E CA -0.297 56.186 56.400 0.139 0.000 0.766 115 E CB 2.061 31.808 29.700 0.078 0.000 1.142 115 E HN 0.622 nan 8.360 nan 0.000 0.408 116 T N 2.437 117.095 114.554 0.174 0.000 2.792 116 T HA 0.266 4.616 4.350 -0.000 0.000 0.303 116 T C -1.628 173.150 174.700 0.130 0.000 1.310 116 T CA -0.665 61.535 62.100 0.166 0.000 1.007 116 T CB 1.375 70.358 68.868 0.192 0.000 1.335 116 T HN 0.472 nan 8.240 nan 0.000 0.504 117 E N 1.758 122.037 120.200 0.131 0.000 2.191 117 E HA 0.582 4.932 4.350 -0.000 0.000 0.278 117 E C -0.733 175.931 176.600 0.106 0.000 0.972 117 E CA -0.890 55.597 56.400 0.144 0.000 0.804 117 E CB 1.393 31.225 29.700 0.220 0.000 1.110 117 E HN 0.310 nan 8.360 nan 0.000 0.394 118 I N 3.533 124.145 120.570 0.070 0.000 2.569 118 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 118 I C -2.455 173.599 176.117 -0.104 0.000 1.088 118 I CA -2.755 58.523 61.300 -0.038 0.000 1.047 118 I CB 1.703 39.684 38.000 -0.033 0.000 1.237 118 I HN 0.279 nan 8.210 nan 0.000 0.421 119 P HA 0.146 nan 4.420 nan 0.000 0.274 119 P C 0.649 177.954 177.300 0.007 0.000 1.231 119 P CA -0.094 62.668 63.100 -0.564 0.000 0.790 119 P CB 1.472 32.710 31.700 -0.770 0.000 0.951 120 E N 2.427 122.730 120.200 0.171 0.000 2.147 120 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 120 E C 1.937 178.641 176.600 0.174 0.000 1.005 120 E CA 1.553 58.155 56.400 0.337 0.000 0.810 120 E CB -0.075 29.913 29.700 0.479 0.000 0.736 120 E HN 0.417 nan 8.360 nan 0.000 0.460 121 R N -0.805 119.729 120.500 0.056 0.000 2.200 121 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 121 R C 1.269 177.457 176.300 -0.187 0.000 1.127 121 R CA 1.739 57.787 56.100 -0.087 0.000 0.989 121 R CB -0.569 29.604 30.300 -0.212 0.000 0.869 121 R HN 0.277 nan 8.270 nan 0.000 0.459 122 Y N 1.021 121.303 120.300 -0.030 0.000 2.466 122 Y HA 0.315 4.865 4.550 -0.000 0.000 0.272 122 Y C 0.534 176.384 175.900 -0.083 0.000 1.169 122 Y CA -0.233 57.834 58.100 -0.055 0.000 1.285 122 Y CB 0.482 38.896 38.460 -0.076 0.000 1.078 122 Y HN -0.072 nan 8.280 nan 0.000 0.523 123 L N 1.572 122.804 121.223 0.015 0.000 2.322 123 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 123 L C -0.379 176.436 176.870 -0.092 0.000 1.036 123 L CA -0.726 54.000 54.840 -0.190 0.000 0.807 123 L CB 1.576 43.283 42.059 -0.586 0.000 1.226 123 L HN 0.133 nan 8.230 nan 0.000 0.433 124 E N 1.432 121.532 120.200 -0.167 0.000 2.331 124 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 124 E C -1.285 175.279 176.600 -0.060 0.000 0.895 124 E CA -1.155 55.261 56.400 0.027 0.000 0.753 124 E CB 2.174 31.890 29.700 0.025 0.000 1.216 124 E HN 0.375 nan 8.360 nan 0.000 0.434 125 K N 1.656 122.137 120.400 0.135 0.000 2.524 125 K HA 0.187 4.507 4.320 -0.000 0.000 0.279 125 K C -0.561 176.032 176.600 -0.011 0.000 0.993 125 K CA 0.375 56.714 56.287 0.087 0.000 1.030 125 K CB 0.432 33.021 32.500 0.149 0.000 0.891 125 K HN 0.602 nan 8.250 nan 0.000 0.488 126 A N 0.000 122.789 122.820 -0.052 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 126 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486