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 1eaq_1_B DATA FIRST_RESID 49 DATA SEQUENCE RSXVEVLADH PGELVRTDSP NFLSSVLPTH WRSNKTLPIA FKVVALGDVP DATA SEQUENCE DGTLVTVXAG NDENYSAELR NATAAXKNQV ARFNDLRFVG RSGRGKSFTL DATA SEQUENCE TITVFTNPPQ VATYHRAIKI TVDGP 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.277 176.300 -0.038 0.000 0.893 49 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 49 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 53 E N 1.405 121.586 120.200 -0.031 0.000 2.072 53 E HA -0.012 4.431 4.350 0.155 0.000 0.190 53 E C 2.143 178.719 176.600 -0.039 0.000 0.982 53 E CA 1.726 58.104 56.400 -0.036 0.000 0.803 53 E CB 0.095 29.775 29.700 -0.034 0.000 0.755 53 E HN 0.584 nan 8.360 nan 0.000 0.453 54 V N 1.830 121.724 119.914 -0.032 0.000 2.358 54 V HA -0.233 3.980 4.120 0.155 0.000 0.246 54 V C 2.354 178.437 176.094 -0.019 0.000 1.047 54 V CA 1.386 63.672 62.300 -0.025 0.000 1.035 54 V CB -0.423 31.388 31.823 -0.021 0.000 0.658 54 V HN 0.247 nan 8.190 nan 0.000 0.452 55 L N 0.137 121.348 121.223 -0.020 0.000 2.191 55 L HA -0.109 4.324 4.340 0.155 0.000 0.212 55 L C 2.410 179.271 176.870 -0.016 0.000 1.103 55 L CA 1.410 56.243 54.840 -0.013 0.000 0.769 55 L CB -0.554 41.496 42.059 -0.015 0.000 0.908 55 L HN 0.372 nan 8.230 nan 0.000 0.438 56 A N -1.258 121.543 122.820 -0.032 0.000 2.251 56 A HA -0.116 4.297 4.320 0.155 0.000 0.209 56 A C 1.759 179.291 177.584 -0.086 0.000 1.187 56 A CA 0.667 52.678 52.037 -0.043 0.000 0.823 56 A CB -0.234 18.742 19.000 -0.040 0.000 0.846 56 A HN 0.308 nan 8.150 nan 0.000 0.486 57 D N 0.182 120.511 120.400 -0.119 0.000 2.084 57 D HA -0.118 4.615 4.640 0.155 0.000 0.194 57 D C 0.222 176.218 176.300 -0.505 0.000 0.990 57 D CA 1.170 55.000 54.000 -0.283 0.000 0.826 57 D CB -0.073 40.593 40.800 -0.224 0.000 0.971 57 D HN 0.494 nan 8.370 nan 0.000 0.453 58 H N -0.363 118.706 119.070 -0.002 0.000 2.569 58 H HA 0.324 4.879 4.556 -0.003 0.000 0.247 58 H C -2.292 173.038 175.328 0.003 0.000 1.346 58 H CA -1.762 54.287 56.048 0.002 0.000 1.502 58 H CB 1.064 30.827 29.762 0.003 0.000 1.512 58 H HN 0.089 nan 8.280 nan 0.000 0.502 59 P HA -0.011 nan 4.420 nan 0.000 0.261 59 P C 1.211 178.545 177.300 0.057 0.000 1.183 59 P CA 1.354 64.480 63.100 0.043 0.000 0.761 59 P CB 0.568 32.283 31.700 0.024 0.000 0.785 60 G N 2.898 111.727 108.800 0.047 0.000 2.225 60 G HA2 -0.310 3.743 3.960 0.155 0.000 0.254 60 G HA3 -0.310 3.743 3.960 0.155 0.000 0.254 60 G C 1.029 175.963 174.900 0.056 0.000 0.988 60 G CA 0.144 45.273 45.100 0.049 0.000 0.625 60 G HN 0.547 nan 8.290 nan 0.000 0.527 61 E N -0.429 119.811 120.200 0.067 0.000 2.230 61 E HA 0.230 4.673 4.350 0.155 0.000 0.192 61 E C 0.949 177.579 176.600 0.049 0.000 0.987 61 E CA 0.403 56.838 56.400 0.059 0.000 0.841 61 E CB 0.196 29.931 29.700 0.060 0.000 0.783 61 E HN 0.521 nan 8.360 nan 0.000 0.481 62 L N 1.268 122.516 121.223 0.042 0.000 2.346 62 L HA 0.403 4.837 4.340 0.155 0.000 0.274 62 L C -0.326 176.533 176.870 -0.019 0.000 1.007 62 L CA -1.081 53.769 54.840 0.016 0.000 0.818 62 L CB 1.916 43.986 42.059 0.018 0.000 1.284 62 L HN -0.166 nan 8.230 nan 0.000 0.424 63 V N -0.276 119.594 119.914 -0.072 0.000 3.001 63 V HA 0.604 4.818 4.120 0.155 0.000 0.314 63 V C -0.177 175.794 176.094 -0.205 0.000 1.099 63 V CA -1.194 60.984 62.300 -0.204 0.000 0.989 63 V CB 1.801 33.339 31.823 -0.476 0.000 1.040 63 V HN 0.693 nan 8.190 nan 0.000 0.434 64 R N 1.217 121.592 120.500 -0.209 0.000 2.694 64 R HA 0.492 4.925 4.340 0.155 0.000 0.268 64 R C 0.669 176.884 176.300 -0.143 0.000 1.061 64 R CA 0.469 56.497 56.100 -0.121 0.000 1.133 64 R CB 0.782 31.041 30.300 -0.069 0.000 1.020 64 R HN 1.071 nan 8.270 nan 0.000 0.475 65 T N -2.626 111.918 114.554 -0.016 0.000 2.864 65 T HA 0.102 4.545 4.350 0.155 0.000 0.276 65 T C 0.665 175.394 174.700 0.048 0.000 1.006 65 T CA -0.624 61.499 62.100 0.037 0.000 0.970 65 T CB 0.811 69.751 68.868 0.120 0.000 1.420 65 T HN 0.640 nan 8.240 nan 0.000 0.601 66 D N -0.526 119.914 120.400 0.066 0.000 2.328 66 D HA 0.158 4.891 4.640 0.155 0.000 0.226 66 D C 0.420 176.761 176.300 0.068 0.000 1.066 66 D CA -0.247 53.787 54.000 0.056 0.000 0.861 66 D CB -0.265 40.564 40.800 0.049 0.000 0.912 66 D HN 0.370 nan 8.370 nan 0.000 0.521 67 S N 0.858 116.621 115.700 0.104 0.000 2.454 67 S HA 0.389 4.952 4.470 0.155 0.000 0.306 67 S C -1.877 172.772 174.600 0.083 0.000 1.100 67 S CA -1.531 56.745 58.200 0.126 0.000 1.087 67 S CB 1.791 65.153 63.200 0.271 0.000 1.019 67 S HN -0.178 nan 8.310 nan 0.000 0.480 68 P HA -0.013 nan 4.420 nan 0.000 0.231 68 P C 0.252 177.499 177.300 -0.089 0.000 1.158 68 P CA 0.753 63.842 63.100 -0.020 0.000 0.763 68 P CB 0.038 31.724 31.700 -0.024 0.000 0.805 69 N N -1.022 117.590 118.700 -0.147 0.000 2.280 69 N HA 0.113 4.946 4.740 0.155 0.000 0.192 69 N C -0.175 174.809 175.510 -0.877 0.000 1.109 69 N CA 0.387 53.160 53.050 -0.463 0.000 0.855 69 N CB 0.153 38.324 38.487 -0.528 0.000 0.974 69 N HN 0.196 nan 8.380 nan 0.000 0.482 70 F N 0.239 120.187 119.950 -0.002 0.000 2.578 70 F HA 0.503 5.122 4.527 0.153 0.000 0.311 70 F C -0.076 175.720 175.800 -0.006 0.000 1.094 70 F CA -0.801 57.200 58.000 0.001 0.000 0.923 70 F CB 1.667 40.678 39.000 0.017 0.000 1.230 70 F HN -0.357 nan 8.300 nan 0.000 0.450 71 L N 1.490 122.806 121.223 0.155 0.000 2.286 71 L HA 0.860 5.294 4.340 0.155 0.000 0.265 71 L C -0.248 176.668 176.870 0.077 0.000 1.012 71 L CA -0.878 54.007 54.840 0.074 0.000 0.818 71 L CB 2.297 44.367 42.059 0.018 0.000 1.337 71 L HN 0.733 nan 8.230 nan 0.000 0.438 72 S N -1.168 114.555 115.700 0.039 0.000 2.627 72 S HA 0.630 5.193 4.470 0.155 0.000 0.283 72 S C -0.463 174.139 174.600 0.004 0.000 1.127 72 S CA -0.589 57.609 58.200 -0.004 0.000 0.863 72 S CB 1.689 65.009 63.200 0.201 0.000 1.121 72 S HN 0.697 nan 8.310 nan 0.000 0.479 73 S N 0.458 116.103 115.700 -0.092 0.000 2.626 73 S HA 0.595 5.158 4.470 0.155 0.000 0.257 73 S C -0.047 174.705 174.600 0.253 0.000 1.288 73 S CA -0.625 57.594 58.200 0.032 0.000 0.980 73 S CB 0.036 63.215 63.200 -0.035 0.000 0.975 73 S HN 0.915 nan 8.310 nan 0.000 0.577 74 V N 1.386 121.433 119.914 0.220 0.000 2.427 74 V HA 0.425 4.638 4.120 0.155 0.000 0.286 74 V C -0.026 176.177 176.094 0.183 0.000 1.034 74 V CA -0.638 61.835 62.300 0.289 0.000 0.893 74 V CB 0.782 32.719 31.823 0.190 0.000 0.982 74 V HN 0.719 nan 8.190 nan 0.000 0.452 75 L N 5.499 126.814 121.223 0.154 0.000 2.352 75 L HA 0.559 4.992 4.340 0.155 0.000 0.269 75 L C -2.088 174.734 176.870 -0.079 0.000 1.034 75 L CA -1.863 52.916 54.840 -0.102 0.000 0.806 75 L CB 1.620 43.439 42.059 -0.400 0.000 1.244 75 L HN 0.456 nan 8.230 nan 0.000 0.447 76 P HA 0.019 nan 4.420 nan 0.000 0.268 76 P C 0.452 177.731 177.300 -0.035 0.000 1.208 76 P CA -0.185 62.833 63.100 -0.138 0.000 0.777 76 P CB 0.472 32.010 31.700 -0.270 0.000 0.875 77 T N -2.784 111.802 114.554 0.052 0.000 3.043 77 T HA -0.031 4.412 4.350 0.155 0.000 0.263 77 T C 0.432 175.197 174.700 0.108 0.000 1.094 77 T CA 0.755 62.892 62.100 0.061 0.000 1.127 77 T CB -0.448 68.454 68.868 0.058 0.000 0.905 77 T HN 0.607 nan 8.240 nan 0.000 0.490 78 H N -1.196 117.903 119.070 0.048 0.000 2.877 78 H HA 0.449 5.098 4.556 0.155 0.000 0.347 78 H C -1.990 173.480 175.328 0.237 0.000 1.042 78 H CA -1.231 54.855 56.048 0.063 0.000 1.276 78 H CB 1.480 31.262 29.762 0.032 0.000 1.681 78 H HN 0.329 nan 8.280 nan 0.000 0.521 79 W N 5.518 126.843 121.300 0.042 0.000 3.029 79 W HA 0.354 5.111 4.660 0.161 0.000 0.339 79 W C -1.170 175.328 176.519 -0.035 0.000 1.198 79 W CA -1.005 56.295 57.345 -0.075 0.000 1.148 79 W CB 2.363 31.772 29.460 -0.085 0.000 1.451 79 W HN 0.527 nan 8.180 nan 0.000 0.564 80 R N 2.287 122.480 120.500 -0.510 0.000 2.357 80 R HA 0.229 4.663 4.340 0.155 0.000 0.296 80 R C 0.148 176.395 176.300 -0.089 0.000 1.052 80 R CA -0.019 55.882 56.100 -0.332 0.000 0.988 80 R CB 1.459 31.461 30.300 -0.497 0.000 1.025 80 R HN 0.375 nan 8.270 nan 0.000 0.469 81 S N 3.444 119.152 115.700 0.014 0.000 2.546 81 S HA -0.056 4.507 4.470 0.155 0.000 0.290 81 S C 0.553 175.198 174.600 0.076 0.000 1.290 81 S CA 0.546 58.806 58.200 0.100 0.000 1.069 81 S CB 0.147 63.401 63.200 0.090 0.000 0.846 81 S HN 0.944 nan 8.310 nan 0.000 0.495 82 N N 1.197 119.978 118.700 0.134 0.000 2.863 82 N HA -0.204 4.629 4.740 0.155 0.000 0.245 82 N C -0.465 175.108 175.510 0.105 0.000 1.001 82 N CA 1.625 54.738 53.050 0.105 0.000 0.901 82 N CB -1.253 37.270 38.487 0.060 0.000 1.124 82 N HN 0.844 nan 8.380 nan 0.000 0.582 83 K N 0.463 120.940 120.400 0.128 0.000 2.172 83 K HA 0.303 4.716 4.320 0.155 0.000 0.276 83 K C -0.348 176.468 176.600 0.359 0.000 1.013 83 K CA -0.237 56.129 56.287 0.132 0.000 0.913 83 K CB 0.576 32.998 32.500 -0.131 0.000 1.055 83 K HN 0.068 nan 8.250 nan 0.000 0.461 84 T N 4.052 118.773 114.554 0.279 0.000 2.946 84 T HA 0.044 4.487 4.350 0.155 0.000 0.311 84 T C 0.259 175.197 174.700 0.397 0.000 1.063 84 T CA -0.026 62.236 62.100 0.269 0.000 1.139 84 T CB 0.181 69.153 68.868 0.174 0.000 0.994 84 T HN 0.403 nan 8.240 nan 0.000 0.547 85 L N 5.701 127.045 121.223 0.202 0.000 2.290 85 L HA 0.228 4.661 4.340 0.155 0.000 0.284 85 L C -1.060 175.822 176.870 0.019 0.000 1.078 85 L CA -1.816 53.018 54.840 -0.011 0.000 0.815 85 L CB 0.974 42.984 42.059 -0.081 0.000 1.162 85 L HN 0.526 nan 8.230 nan 0.000 0.435 86 P HA -0.004 nan 4.420 nan 0.000 0.219 86 P C 0.215 177.518 177.300 0.004 0.000 1.150 86 P CA 1.122 64.240 63.100 0.031 0.000 0.814 86 P CB 0.361 32.085 31.700 0.039 0.000 0.787 87 I N -0.016 120.535 120.570 -0.031 0.000 2.354 87 I HA 0.344 4.607 4.170 0.155 0.000 0.286 87 I C 0.218 176.349 176.117 0.023 0.000 1.007 87 I CA -1.336 59.960 61.300 -0.007 0.000 1.167 87 I CB 1.374 39.364 38.000 -0.017 0.000 1.320 87 I HN -0.144 nan 8.210 nan 0.000 0.458 88 A N 6.384 129.233 122.820 0.048 0.000 2.540 88 A HA 0.073 4.487 4.320 0.155 0.000 0.239 88 A C -0.412 177.260 177.584 0.148 0.000 1.061 88 A CA 0.166 52.263 52.037 0.100 0.000 0.758 88 A CB 0.001 19.056 19.000 0.092 0.000 0.991 88 A HN 0.571 nan 8.150 nan 0.000 0.502 89 F N 1.974 121.945 119.950 0.035 0.000 2.484 89 F HA 0.432 5.058 4.527 0.164 0.000 0.360 89 F C 0.436 176.344 175.800 0.180 0.000 1.101 89 F CA 0.349 58.358 58.000 0.014 0.000 1.251 89 F CB 0.643 39.541 39.000 -0.170 0.000 1.132 89 F HN 0.535 nan 8.300 nan 0.000 0.570 90 K N 4.723 124.769 120.400 -0.590 0.000 2.427 90 K HA 0.619 5.032 4.320 0.155 0.000 0.252 90 K C -1.635 174.634 176.600 -0.552 0.000 0.931 90 K CA -1.013 55.064 56.287 -0.349 0.000 0.793 90 K CB 2.565 34.971 32.500 -0.157 0.000 1.211 90 K HN 0.330 nan 8.250 nan 0.000 0.426 91 V N 2.894 122.691 119.914 -0.195 0.000 2.417 91 V HA 0.346 4.559 4.120 0.155 0.000 0.291 91 V C -0.593 175.533 176.094 0.053 0.000 1.024 91 V CA -0.875 61.391 62.300 -0.057 0.000 0.861 91 V CB 1.698 33.566 31.823 0.074 0.000 0.985 91 V HN 0.473 nan 8.190 nan 0.000 0.436 92 V N 4.221 124.192 119.914 0.096 0.000 2.409 92 V HA 0.718 4.931 4.120 0.155 0.000 0.291 92 V C 0.440 176.624 176.094 0.150 0.000 1.020 92 V CA -0.617 61.738 62.300 0.092 0.000 0.848 92 V CB 1.694 33.537 31.823 0.034 0.000 0.990 92 V HN 0.967 nan 8.190 nan 0.000 0.430 93 A N 4.853 127.738 122.820 0.108 0.000 2.331 93 A HA 0.714 5.127 4.320 0.155 0.000 0.283 93 A C 0.544 178.036 177.584 -0.153 0.000 1.142 93 A CA -0.325 51.670 52.037 -0.070 0.000 0.812 93 A CB 0.524 19.538 19.000 0.023 0.000 1.074 93 A HN 0.909 nan 8.150 nan 0.000 0.497 94 L N 2.531 123.580 121.223 -0.289 0.000 2.590 94 L HA 0.217 4.650 4.340 0.155 0.000 0.227 94 L C 1.528 178.288 176.870 -0.183 0.000 1.099 94 L CA 0.410 55.134 54.840 -0.192 0.000 0.872 94 L CB -0.082 41.866 42.059 -0.185 0.000 1.088 94 L HN 0.805 nan 8.230 nan 0.000 0.479 95 G N -1.252 107.404 108.800 -0.241 0.000 2.583 95 G HA2 0.141 4.194 3.960 0.155 0.000 0.280 95 G HA3 0.141 4.194 3.960 0.155 0.000 0.280 95 G C -1.252 173.587 174.900 -0.100 0.000 1.376 95 G CA -0.277 44.729 45.100 -0.157 0.000 1.043 95 G HN -0.122 nan 8.290 nan 0.000 0.538 96 D N -0.194 120.171 120.400 -0.058 0.000 2.359 96 D HA 0.416 5.149 4.640 0.155 0.000 0.230 96 D C -0.572 175.727 176.300 -0.002 0.000 1.118 96 D CA -0.102 53.882 54.000 -0.026 0.000 0.844 96 D CB 1.273 42.062 40.800 -0.018 0.000 1.059 96 D HN -0.022 nan 8.370 nan 0.000 0.493 97 V N 6.031 125.956 119.914 0.019 0.000 2.417 97 V HA 0.362 4.575 4.120 0.155 0.000 0.291 97 V C -2.003 174.118 176.094 0.045 0.000 1.024 97 V CA -1.740 60.595 62.300 0.059 0.000 0.861 97 V CB 1.773 33.667 31.823 0.120 0.000 0.985 97 V HN 0.483 nan 8.190 nan 0.000 0.436 98 P HA 0.130 nan 4.420 nan 0.000 0.268 98 P C -0.559 176.758 177.300 0.028 0.000 1.205 98 P CA -0.310 62.808 63.100 0.030 0.000 0.771 98 P CB 0.334 32.051 31.700 0.029 0.000 0.858 99 D N 1.680 122.090 120.400 0.017 0.000 2.571 99 D HA 0.191 4.924 4.640 0.155 0.000 0.231 99 D C 1.667 177.972 176.300 0.009 0.000 1.133 99 D CA 2.069 56.075 54.000 0.009 0.000 0.862 99 D CB -0.064 40.737 40.800 0.003 0.000 1.179 99 D HN 0.681 nan 8.370 nan 0.000 0.474 100 G N 1.757 110.558 108.800 0.002 0.000 2.199 100 G HA2 -0.290 3.763 3.960 0.155 0.000 0.254 100 G HA3 -0.290 3.763 3.960 0.155 0.000 0.254 100 G C 0.616 175.521 174.900 0.008 0.000 0.982 100 G CA 0.367 45.465 45.100 -0.003 0.000 0.632 100 G HN 0.618 nan 8.290 nan 0.000 0.529 101 T N 2.409 116.980 114.554 0.029 0.000 2.902 101 T HA 0.447 4.890 4.350 0.155 0.000 0.301 101 T C 0.971 175.707 174.700 0.060 0.000 1.012 101 T CA 0.135 62.272 62.100 0.061 0.000 1.151 101 T CB 0.866 69.784 68.868 0.083 0.000 0.946 101 T HN 0.342 nan 8.240 nan 0.000 0.542 102 L N 3.398 124.673 121.223 0.088 0.000 2.418 102 L HA 0.571 5.004 4.340 0.155 0.000 0.265 102 L C -0.182 176.828 176.870 0.233 0.000 1.143 102 L CA -0.726 54.166 54.840 0.087 0.000 0.809 102 L CB 0.963 43.024 42.059 0.004 0.000 1.124 102 L HN 0.329 nan 8.230 nan 0.000 0.456 103 V N 0.388 120.403 119.914 0.169 0.000 2.686 103 V HA 0.470 4.683 4.120 0.155 0.000 0.306 103 V C -0.082 176.206 176.094 0.324 0.000 1.065 103 V CA -0.624 61.814 62.300 0.231 0.000 0.894 103 V CB 2.100 34.004 31.823 0.134 0.000 1.004 103 V HN 0.914 nan 8.190 nan 0.000 0.424 104 T N 1.321 116.114 114.554 0.398 0.000 2.924 104 T HA 0.898 5.341 4.350 0.155 0.000 0.291 104 T C -0.339 174.515 174.700 0.256 0.000 1.045 104 T CA -0.571 61.751 62.100 0.371 0.000 1.015 104 T CB 1.977 71.049 68.868 0.340 0.000 1.103 104 T HN 0.975 nan 8.240 nan 0.000 0.496 108 G N 0.775 109.472 108.800 -0.172 0.000 2.506 108 G HA2 0.722 4.775 3.960 0.155 0.000 0.292 108 G HA3 0.722 4.775 3.960 0.155 0.000 0.292 108 G C -1.295 173.774 174.900 0.282 0.000 1.425 108 G CA 0.181 45.254 45.100 -0.044 0.000 0.788 108 G HN 1.824 nan 8.290 nan 0.000 0.490 109 N N -1.922 116.987 118.700 0.349 0.000 3.439 109 N HA 0.369 5.202 4.740 0.155 0.000 0.343 109 N C 0.513 176.177 175.510 0.256 0.000 1.597 109 N CA 0.084 53.314 53.050 0.301 0.000 0.733 109 N CB 0.437 39.094 38.487 0.283 0.000 1.973 109 N HN 0.427 nan 8.380 nan 0.000 0.646 110 D N -1.089 119.420 120.400 0.181 0.000 2.312 110 D HA -0.083 4.650 4.640 0.155 0.000 0.211 110 D C 0.479 176.812 176.300 0.055 0.000 0.964 110 D CA 1.163 55.266 54.000 0.172 0.000 0.877 110 D CB -0.072 40.796 40.800 0.113 0.000 0.924 110 D HN 0.750 nan 8.370 nan 0.000 0.515 111 E N -0.840 119.366 120.200 0.009 0.000 2.389 111 E HA 0.059 4.503 4.350 0.155 0.000 0.199 111 E C 0.056 176.576 176.600 -0.132 0.000 0.978 111 E CA -0.024 56.332 56.400 -0.074 0.000 0.912 111 E CB 0.308 30.002 29.700 -0.010 0.000 0.907 111 E HN 0.014 nan 8.360 nan 0.000 0.494 112 N N -0.257 118.415 118.700 -0.046 0.000 2.621 112 N HA 0.029 4.862 4.740 0.155 0.000 0.271 112 N C -0.531 175.020 175.510 0.068 0.000 1.181 112 N CA -0.227 52.808 53.050 -0.025 0.000 0.805 112 N CB 0.278 38.826 38.487 0.102 0.000 1.351 112 N HN -0.139 nan 8.380 nan 0.000 0.539 113 Y N 0.884 121.198 120.300 0.024 0.000 2.333 113 Y HA 0.071 4.714 4.550 0.155 0.000 0.290 113 Y C 1.345 177.224 175.900 -0.035 0.000 1.144 113 Y CA 0.610 58.714 58.100 0.006 0.000 1.228 113 Y CB 0.011 38.475 38.460 0.007 0.000 0.985 113 Y HN 0.441 nan 8.280 nan 0.000 0.542 114 S N 0.154 115.909 115.700 0.090 0.000 2.524 114 S HA 0.726 5.289 4.470 0.155 0.000 0.227 114 S C -0.593 173.957 174.600 -0.083 0.000 1.304 114 S CA -0.703 57.491 58.200 -0.009 0.000 1.185 114 S CB -0.326 62.887 63.200 0.023 0.000 1.104 114 S HN 0.252 nan 8.310 nan 0.000 0.475 115 A N 3.066 125.750 122.820 -0.227 0.000 2.354 115 A HA 0.523 4.936 4.320 0.155 0.000 0.269 115 A C 0.270 177.744 177.584 -0.183 0.000 1.109 115 A CA -0.505 51.366 52.037 -0.277 0.000 0.800 115 A CB 0.307 18.853 19.000 -0.756 0.000 1.045 115 A HN 0.847 nan 8.150 nan 0.000 0.489 116 E N 1.458 121.606 120.200 -0.086 0.000 2.376 116 E HA 0.358 4.801 4.350 0.155 0.000 0.266 116 E C -0.933 175.619 176.600 -0.079 0.000 1.009 116 E CA 0.098 56.462 56.400 -0.060 0.000 0.902 116 E CB 0.291 29.982 29.700 -0.015 0.000 0.972 116 E HN 0.554 nan 8.360 nan 0.000 0.439 117 L N 3.243 124.399 121.223 -0.111 0.000 2.301 117 L HA 0.618 5.051 4.340 0.155 0.000 0.264 117 L C -0.239 176.567 176.870 -0.107 0.000 1.016 117 L CA -1.229 53.509 54.840 -0.170 0.000 0.821 117 L CB 1.835 43.733 42.059 -0.268 0.000 1.346 117 L HN 0.414 nan 8.230 nan 0.000 0.429 118 R N 1.001 121.434 120.500 -0.111 0.000 2.599 118 R HA 0.406 4.839 4.340 0.155 0.000 0.295 118 R C -0.750 175.523 176.300 -0.045 0.000 0.963 118 R CA -0.428 55.639 56.100 -0.053 0.000 0.883 118 R CB 0.746 31.033 30.300 -0.021 0.000 1.171 118 R HN 0.640 nan 8.270 nan 0.000 0.450 119 N N 2.161 120.860 118.700 -0.003 0.000 2.727 119 N HA -0.193 4.641 4.740 0.155 0.000 0.251 119 N C -0.760 174.821 175.510 0.117 0.000 1.040 119 N CA 1.100 54.177 53.050 0.046 0.000 0.712 119 N CB -1.147 37.372 38.487 0.053 0.000 0.912 119 N HN 0.651 nan 8.380 nan 0.000 0.545 120 A N -0.967 121.906 122.820 0.089 0.000 2.462 120 A HA 0.299 4.712 4.320 0.155 0.000 0.261 120 A C 0.608 178.401 177.584 0.348 0.000 1.323 120 A CA 0.405 52.527 52.037 0.142 0.000 0.913 120 A CB 0.429 19.408 19.000 -0.034 0.000 1.028 120 A HN 0.231 nan 8.150 nan 0.000 0.511 121 T N 0.169 114.888 114.554 0.276 0.000 2.876 121 T HA 0.717 5.160 4.350 0.155 0.000 0.289 121 T C -0.277 174.306 174.700 -0.195 0.000 1.014 121 T CA 0.160 62.339 62.100 0.132 0.000 0.986 121 T CB 1.766 70.648 68.868 0.025 0.000 1.021 121 T HN 0.606 nan 8.240 nan 0.000 0.458 122 A N 1.339 123.872 122.820 -0.478 0.000 2.564 122 A HA 1.029 5.442 4.320 0.155 0.000 0.288 122 A C -0.962 176.431 177.584 -0.318 0.000 1.164 122 A CA -0.712 50.944 52.037 -0.635 0.000 0.712 122 A CB 1.286 19.422 19.000 -1.441 0.000 1.303 122 A HN 1.117 nan 8.150 nan 0.000 0.418 126 N N 4.305 123.006 118.700 0.000 0.000 2.716 126 N HA -0.189 4.644 4.740 0.155 0.000 0.250 126 N C -0.775 174.739 175.510 0.006 0.000 1.033 126 N CA 1.573 54.625 53.050 0.002 0.000 0.727 126 N CB -0.559 37.928 38.487 0.001 0.000 0.950 126 N HN 0.730 nan 8.380 nan 0.000 0.541 127 Q N -5.117 114.690 119.800 0.013 0.000 2.424 127 Q HA -0.189 4.244 4.340 0.155 0.000 0.234 127 Q C -0.563 175.456 176.000 0.032 0.000 0.748 127 Q CA 1.210 57.027 55.803 0.023 0.000 1.286 127 Q CB -2.065 26.677 28.738 0.006 0.000 1.494 127 Q HN 0.434 nan 8.270 nan 0.000 0.683 128 V N -0.126 119.800 119.914 0.019 0.000 2.588 128 V HA 0.836 5.049 4.120 0.155 0.000 0.304 128 V C -0.092 175.998 176.094 -0.008 0.000 1.042 128 V CA -0.437 61.870 62.300 0.012 0.000 0.877 128 V CB 2.123 33.945 31.823 -0.001 0.000 0.996 128 V HN 0.237 nan 8.190 nan 0.000 0.425 129 A N 4.698 127.510 122.820 -0.013 0.000 2.277 129 A HA 0.686 5.099 4.320 0.155 0.000 0.318 129 A C -0.076 177.449 177.584 -0.097 0.000 1.339 129 A CA -0.560 51.425 52.037 -0.087 0.000 0.875 129 A CB 0.355 19.303 19.000 -0.087 0.000 1.158 129 A HN 0.815 nan 8.150 nan 0.000 0.514 130 R N 2.892 123.320 120.500 -0.119 0.000 2.229 130 R HA 0.468 4.901 4.340 0.155 0.000 0.328 130 R C -1.559 174.681 176.300 -0.099 0.000 1.009 130 R CA -0.411 55.667 56.100 -0.037 0.000 0.864 130 R CB 0.337 30.624 30.300 -0.021 0.000 1.085 130 R HN 0.525 nan 8.270 nan 0.000 0.453 131 F N 3.968 123.932 119.950 0.024 0.000 2.444 131 F HA 0.109 4.727 4.527 0.151 0.000 0.360 131 F C 1.507 177.328 175.800 0.035 0.000 1.106 131 F CA -0.346 57.684 58.000 0.050 0.000 1.170 131 F CB 0.956 40.024 39.000 0.114 0.000 1.113 131 F HN 0.625 nan 8.300 nan 0.000 0.521 132 N N 1.509 120.274 118.700 0.109 0.000 2.309 132 N HA -0.169 4.664 4.740 0.155 0.000 0.182 132 N C 0.224 175.790 175.510 0.093 0.000 1.018 132 N CA 1.347 54.443 53.050 0.077 0.000 0.876 132 N CB 0.098 38.605 38.487 0.033 0.000 0.972 132 N HN 0.613 nan 8.380 nan 0.000 0.434 133 D N -0.889 119.579 120.400 0.114 0.000 3.671 133 D HA 0.057 4.791 4.640 0.155 0.000 0.291 133 D C -1.435 174.911 176.300 0.076 0.000 1.373 133 D CA -0.469 53.584 54.000 0.088 0.000 0.753 133 D CB -0.521 40.316 40.800 0.063 0.000 1.338 133 D HN 0.079 nan 8.370 nan 0.000 0.690 134 L N 1.460 122.733 121.223 0.083 0.000 2.499 134 L HA 0.394 4.827 4.340 0.155 0.000 0.273 134 L C -0.330 176.486 176.870 -0.091 0.000 1.195 134 L CA 0.856 55.666 54.840 -0.050 0.000 0.882 134 L CB 0.148 42.108 42.059 -0.166 0.000 1.133 134 L HN 0.131 nan 8.230 nan 0.000 0.483 135 R N 4.475 124.886 120.500 -0.149 0.000 2.744 135 R HA 0.429 4.862 4.340 0.155 0.000 0.279 135 R C -1.457 174.723 176.300 -0.200 0.000 0.977 135 R CA -0.690 55.380 56.100 -0.049 0.000 0.906 135 R CB 1.475 31.813 30.300 0.064 0.000 1.197 135 R HN 0.419 nan 8.270 nan 0.000 0.463 136 F N 1.434 121.423 119.950 0.065 0.000 2.371 136 F HA 0.191 4.810 4.527 0.153 0.000 0.363 136 F C 1.189 177.044 175.800 0.091 0.000 1.122 136 F CA -0.404 57.636 58.000 0.067 0.000 1.129 136 F CB 1.259 40.335 39.000 0.125 0.000 1.173 136 F HN 0.246 nan 8.300 nan 0.000 0.489 137 V N 2.373 122.385 119.914 0.163 0.000 2.521 137 V HA 0.142 4.355 4.120 0.155 0.000 0.239 137 V C 1.610 177.794 176.094 0.150 0.000 1.053 137 V CA 0.751 63.126 62.300 0.125 0.000 1.073 137 V CB -0.719 31.137 31.823 0.054 0.000 0.746 137 V HN 0.796 nan 8.190 nan 0.000 0.476 138 G N 0.784 109.669 108.800 0.142 0.000 2.491 138 G HA2 0.310 4.363 3.960 0.155 0.000 0.238 138 G HA3 0.310 4.363 3.960 0.155 0.000 0.238 138 G C -0.244 174.872 174.900 0.359 0.000 1.277 138 G CA -0.136 45.075 45.100 0.185 0.000 0.851 138 G HN 0.381 nan 8.290 nan 0.000 0.573 139 R N 0.381 121.064 120.500 0.305 0.000 2.460 139 R HA 0.356 4.789 4.340 0.155 0.000 0.303 139 R C 1.391 177.774 176.300 0.139 0.000 0.968 139 R CA -0.098 56.133 56.100 0.218 0.000 0.889 139 R CB 1.715 32.074 30.300 0.099 0.000 1.123 139 R HN 0.619 nan 8.270 nan 0.000 0.455 140 S N 1.146 116.688 115.700 -0.264 0.000 2.446 140 S HA 0.103 4.667 4.470 0.155 0.000 0.225 140 S C 1.349 175.796 174.600 -0.255 0.000 1.016 140 S CA 0.307 58.158 58.200 -0.582 0.000 0.943 140 S CB -0.227 62.272 63.200 -1.169 0.000 0.786 140 S HN 0.942 nan 8.310 nan 0.000 0.508 141 G N 2.822 111.520 108.800 -0.170 0.000 2.591 141 G HA2 -0.358 3.695 3.960 0.155 0.000 0.298 141 G HA3 -0.358 3.695 3.960 0.155 0.000 0.298 141 G C 0.538 175.362 174.900 -0.127 0.000 1.195 141 G CA 0.302 45.340 45.100 -0.103 0.000 0.989 141 G HN 0.506 nan 8.290 nan 0.000 0.551 142 R N 1.499 121.944 120.500 -0.092 0.000 2.334 142 R HA 0.341 4.774 4.340 0.155 0.000 0.220 142 R C 1.493 177.740 176.300 -0.089 0.000 0.917 142 R CA 0.433 56.482 56.100 -0.086 0.000 1.073 142 R CB 0.183 30.448 30.300 -0.057 0.000 1.056 142 R HN 0.638 nan 8.270 nan 0.000 0.506 143 G N 0.854 109.591 108.800 -0.105 0.000 2.532 143 G HA2 0.124 4.177 3.960 0.155 0.000 0.291 143 G HA3 0.124 4.177 3.960 0.155 0.000 0.291 143 G C -0.787 174.035 174.900 -0.130 0.000 1.349 143 G CA -0.628 44.414 45.100 -0.095 0.000 1.038 143 G HN 0.019 nan 8.290 nan 0.000 0.518 144 K N -0.131 120.211 120.400 -0.096 0.000 2.485 144 K HA 0.152 4.565 4.320 0.155 0.000 0.277 144 K C 0.591 177.076 176.600 -0.191 0.000 0.990 144 K CA -0.076 56.152 56.287 -0.097 0.000 0.994 144 K CB 0.140 32.623 32.500 -0.027 0.000 0.906 144 K HN 0.352 nan 8.250 nan 0.000 0.488 145 S N 2.468 118.055 115.700 -0.189 0.000 2.576 145 S HA 0.094 4.657 4.470 0.155 0.000 0.272 145 S C -0.284 174.242 174.600 -0.124 0.000 1.352 145 S CA -0.426 57.619 58.200 -0.258 0.000 1.021 145 S CB 0.122 63.221 63.200 -0.168 0.000 0.887 145 S HN 0.304 nan 8.310 nan 0.000 0.542 146 F N 1.236 121.178 119.950 -0.013 0.000 2.399 146 F HA 0.272 4.891 4.527 0.154 0.000 0.342 146 F C 1.307 177.128 175.800 0.034 0.000 1.106 146 F CA -0.819 57.194 58.000 0.022 0.000 1.196 146 F CB 0.175 39.200 39.000 0.042 0.000 1.163 146 F HN 0.301 nan 8.300 nan 0.000 0.547 147 T N 4.453 119.167 114.554 0.267 0.000 2.817 147 T HA 0.403 4.847 4.350 0.155 0.000 0.293 147 T C -0.660 174.136 174.700 0.160 0.000 0.964 147 T CA -0.337 61.870 62.100 0.178 0.000 1.085 147 T CB 0.791 69.737 68.868 0.129 0.000 0.921 147 T HN 0.328 nan 8.240 nan 0.000 0.502 148 L N 4.073 125.394 121.223 0.163 0.000 2.280 148 L HA 0.472 4.905 4.340 0.155 0.000 0.287 148 L C -0.073 176.858 176.870 0.102 0.000 1.023 148 L CA 0.059 54.961 54.840 0.103 0.000 0.819 148 L CB 1.169 43.254 42.059 0.044 0.000 1.212 148 L HN 0.593 nan 8.230 nan 0.000 0.420 149 T N 6.151 120.732 114.554 0.045 0.000 2.824 149 T HA 0.605 5.048 4.350 0.155 0.000 0.280 149 T C -0.147 174.563 174.700 0.015 0.000 0.995 149 T CA -0.157 61.963 62.100 0.034 0.000 1.009 149 T CB 0.917 69.790 68.868 0.009 0.000 0.955 149 T HN 0.371 nan 8.240 nan 0.000 0.452 150 I N 2.602 123.179 120.570 0.011 0.000 2.354 150 I HA 0.368 4.631 4.170 0.155 0.000 0.292 150 I C 0.152 176.198 176.117 -0.120 0.000 0.989 150 I CA -0.531 60.763 61.300 -0.011 0.000 1.188 150 I CB 1.775 39.780 38.000 0.008 0.000 1.342 150 I HN 0.504 nan 8.210 nan 0.000 0.457 151 T N 5.518 119.992 114.554 -0.133 0.000 2.812 151 T HA 0.459 4.902 4.350 0.155 0.000 0.282 151 T C -0.372 174.095 174.700 -0.388 0.000 0.990 151 T CA -0.490 61.406 62.100 -0.340 0.000 0.960 151 T CB 1.734 70.338 68.868 -0.440 0.000 0.948 151 T HN 0.155 nan 8.240 nan 0.000 0.438 152 V N 4.141 123.779 119.914 -0.460 0.000 2.347 152 V HA 0.360 4.573 4.120 0.155 0.000 0.280 152 V C -0.426 175.492 176.094 -0.292 0.000 1.021 152 V CA -0.687 61.444 62.300 -0.282 0.000 0.847 152 V CB 0.673 32.313 31.823 -0.305 0.000 0.990 152 V HN 0.888 nan 8.190 nan 0.000 0.444 153 F N 3.412 123.358 119.950 -0.007 0.000 2.833 153 F HA 0.174 4.793 4.527 0.154 0.000 0.327 153 F C 1.661 177.471 175.800 0.017 0.000 1.184 153 F CA -0.422 57.581 58.000 0.004 0.000 1.328 153 F CB -0.280 38.720 39.000 -0.001 0.000 1.440 153 F HN 0.587 nan 8.300 nan 0.000 0.569 154 T N -2.520 112.093 114.554 0.098 0.000 2.701 154 T HA 0.054 4.497 4.350 0.155 0.000 0.303 154 T C 0.158 174.906 174.700 0.079 0.000 1.030 154 T CA -0.753 61.400 62.100 0.089 0.000 1.010 154 T CB 0.814 69.729 68.868 0.079 0.000 1.007 154 T HN 0.210 nan 8.240 nan 0.000 0.532 155 N N 2.184 120.922 118.700 0.064 0.000 2.558 155 N HA 0.415 5.248 4.740 0.155 0.000 0.242 155 N C -2.385 173.148 175.510 0.039 0.000 0.979 155 N CA -1.717 51.365 53.050 0.054 0.000 0.931 155 N CB 0.294 38.811 38.487 0.050 0.000 1.122 155 N HN 0.573 nan 8.380 nan 0.000 0.508 156 P HA 0.548 nan 4.420 nan 0.000 0.278 156 P C -2.869 174.437 177.300 0.010 0.000 1.266 156 P CA -1.426 61.689 63.100 0.026 0.000 0.807 156 P CB 0.120 31.830 31.700 0.016 0.000 1.094 157 P HA 0.205 nan 4.420 nan 0.000 0.272 157 P C -0.656 176.585 177.300 -0.099 0.000 1.223 157 P CA 0.068 63.099 63.100 -0.116 0.000 0.784 157 P CB 0.428 31.990 31.700 -0.229 0.000 0.923 158 Q N 0.023 119.743 119.800 -0.134 0.000 2.377 158 Q HA 0.623 5.056 4.340 0.155 0.000 0.271 158 Q C -0.838 175.044 176.000 -0.196 0.000 1.077 158 Q CA -1.121 54.636 55.803 -0.076 0.000 0.820 158 Q CB 2.400 31.192 28.738 0.091 0.000 1.347 158 Q HN 0.312 nan 8.270 nan 0.000 0.444 159 V N -2.062 117.776 119.914 -0.126 0.000 2.914 159 V HA 1.051 5.264 4.120 0.155 0.000 0.314 159 V C -1.086 174.957 176.094 -0.084 0.000 1.084 159 V CA -0.653 61.560 62.300 -0.145 0.000 0.963 159 V CB 1.580 33.343 31.823 -0.100 0.000 1.025 159 V HN 0.904 nan 8.190 nan 0.000 0.432 160 A N 1.976 124.745 122.820 -0.085 0.000 2.602 160 A HA 0.924 5.337 4.320 0.155 0.000 0.290 160 A C -0.411 177.194 177.584 0.035 0.000 1.114 160 A CA -0.559 51.480 52.037 0.004 0.000 0.683 160 A CB 1.848 20.862 19.000 0.023 0.000 1.281 160 A HN 1.077 nan 8.150 nan 0.000 0.416 161 T N 0.840 115.440 114.554 0.077 0.000 2.807 161 T HA 0.485 4.929 4.350 0.155 0.000 0.279 161 T C -0.719 174.082 174.700 0.168 0.000 0.993 161 T CA -0.088 62.078 62.100 0.110 0.000 0.970 161 T CB 0.828 69.743 68.868 0.078 0.000 0.950 161 T HN 0.551 nan 8.240 nan 0.000 0.441 162 Y N 3.260 123.634 120.300 0.123 0.000 2.597 162 Y HA 0.041 4.682 4.550 0.152 0.000 0.336 162 Y C 1.790 177.819 175.900 0.215 0.000 1.216 162 Y CA -0.188 58.024 58.100 0.188 0.000 1.463 162 Y CB 0.419 38.978 38.460 0.165 0.000 1.303 162 Y HN 0.914 nan 8.280 nan 0.000 0.576 163 H N 2.926 121.564 119.070 -0.721 0.000 2.547 163 H HA 0.361 5.012 4.556 0.159 0.000 0.266 163 H C -0.216 174.924 175.328 -0.314 0.000 0.988 163 H CA -0.223 55.586 56.048 -0.397 0.000 1.147 163 H CB 0.275 29.846 29.762 -0.318 0.000 1.365 163 H HN 0.289 nan 8.280 nan 0.000 0.589 164 R N 0.816 121.042 120.500 -0.456 0.000 2.771 164 R HA 0.563 4.996 4.340 0.155 0.000 0.274 164 R C -0.641 175.702 176.300 0.073 0.000 0.987 164 R CA -0.520 55.446 56.100 -0.223 0.000 0.908 164 R CB 1.815 31.951 30.300 -0.273 0.000 1.213 164 R HN 0.265 nan 8.270 nan 0.000 0.468 165 A N 2.016 124.857 122.820 0.034 0.000 2.346 165 A HA 0.489 4.902 4.320 0.155 0.000 0.252 165 A C -0.105 177.505 177.584 0.044 0.000 1.089 165 A CA -0.233 51.842 52.037 0.064 0.000 0.797 165 A CB 0.371 19.380 19.000 0.014 0.000 1.047 165 A HN 0.697 nan 8.150 nan 0.000 0.494 166 I N 0.328 120.902 120.570 0.007 0.000 2.466 166 I HA 0.391 4.654 4.170 0.155 0.000 0.289 166 I C -0.222 175.804 176.117 -0.152 0.000 1.026 166 I CA -0.606 60.636 61.300 -0.097 0.000 1.078 166 I CB 1.339 39.176 38.000 -0.272 0.000 1.249 166 I HN 0.726 nan 8.210 nan 0.000 0.429 167 K N 8.263 128.567 120.400 -0.161 0.000 2.234 167 K HA 0.484 4.897 4.320 0.155 0.000 0.282 167 K C -1.309 175.229 176.600 -0.105 0.000 1.039 167 K CA -0.493 55.643 56.287 -0.251 0.000 0.928 167 K CB 0.820 33.088 32.500 -0.386 0.000 1.039 167 K HN 0.505 nan 8.250 nan 0.000 0.470 168 I N 4.530 125.016 120.570 -0.140 0.000 2.447 168 I HA 0.207 4.470 4.170 0.155 0.000 0.287 168 I C 0.085 176.225 176.117 0.039 0.000 1.023 168 I CA -0.474 60.855 61.300 0.050 0.000 1.083 168 I CB 1.160 39.260 38.000 0.168 0.000 1.245 168 I HN 0.804 nan 8.210 nan 0.000 0.434 169 T N 1.549 116.176 114.554 0.122 0.000 2.887 169 T HA 0.409 4.853 4.350 0.155 0.000 0.292 169 T C 0.746 175.474 174.700 0.047 0.000 1.087 169 T CA -0.575 61.576 62.100 0.086 0.000 1.009 169 T CB 2.390 71.352 68.868 0.157 0.000 1.203 169 T HN 0.178 nan 8.240 nan 0.000 0.518 170 V N 0.416 120.344 119.914 0.023 0.000 2.515 170 V HA -0.057 4.156 4.120 0.155 0.000 0.250 170 V C 1.390 177.459 176.094 -0.041 0.000 1.058 170 V CA 2.185 64.483 62.300 -0.004 0.000 1.064 170 V CB -0.708 31.114 31.823 -0.001 0.000 0.675 170 V HN 0.901 nan 8.190 nan 0.000 0.461 171 D N -0.620 119.753 120.400 -0.044 0.000 2.355 171 D HA 0.279 5.012 4.640 0.155 0.000 0.206 171 D C 1.189 177.377 176.300 -0.187 0.000 1.010 171 D CA 1.085 55.028 54.000 -0.095 0.000 0.875 171 D CB 0.453 41.213 40.800 -0.068 0.000 0.966 171 D HN 0.615 nan 8.370 nan 0.000 0.512 172 G N 1.678 110.359 108.800 -0.199 0.000 2.698 172 G HA2 -0.213 3.840 3.960 0.155 0.000 0.233 172 G HA3 -0.213 3.840 3.960 0.155 0.000 0.233 172 G C -2.335 172.159 174.900 -0.675 0.000 1.352 172 G CA -0.431 44.370 45.100 -0.498 0.000 0.879 172 G HN 0.092 nan 8.290 nan 0.000 0.567 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.825 63.100 -0.459 0.000 0.800 173 P CB 0.000 31.520 31.700 -0.300 0.000 0.726