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 3lte_1_N DATA FIRST_RESID 67 DATA SEQUENCE SKRILVVDDD QAMAAAIERV LKRDHWQVEI AHNGFDAGIK LSTFEPAIMT DATA SEQUENCE LDLSMPKLDG LDVIRSLRQN KVANQPKILV VSGLDKAKLQ QAVTEGADDY DATA SEQUENCE LEKPFDNDAL LDRIHDLVN 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.665 174.600 0.107 0.000 1.055 67 S CA 0.000 58.212 58.200 0.020 0.000 1.107 67 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 68 K N 0.545 121.000 120.400 0.092 0.000 2.493 68 K HA 0.270 4.589 4.320 -0.001 0.000 0.207 68 K C -0.226 176.595 176.600 0.369 0.000 1.033 68 K CA -0.123 56.306 56.287 0.237 0.000 1.161 68 K CB 0.172 32.633 32.500 -0.065 0.000 0.873 68 K HN 0.432 nan 8.250 nan 0.000 0.491 69 R N 1.109 121.702 120.500 0.154 0.000 2.234 69 R HA 0.410 4.750 4.340 -0.001 0.000 0.324 69 R C -0.048 176.320 176.300 0.114 0.000 1.054 69 R CA -0.085 56.036 56.100 0.034 0.000 0.912 69 R CB 0.761 30.734 30.300 -0.545 0.000 1.030 69 R HN -0.003 nan 8.270 nan 0.000 0.455 70 I N 4.302 125.037 120.570 0.276 0.000 2.447 70 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 70 I C -0.841 175.431 176.117 0.258 0.000 1.023 70 I CA -1.157 60.235 61.300 0.154 0.000 1.083 70 I CB 1.888 39.869 38.000 -0.032 0.000 1.245 70 I HN 0.293 nan 8.210 nan 0.000 0.434 71 L N 8.409 129.744 121.223 0.187 0.000 2.264 71 L HA 0.468 4.808 4.340 -0.001 0.000 0.289 71 L C -0.587 176.295 176.870 0.019 0.000 1.044 71 L CA -0.169 54.745 54.840 0.124 0.000 0.807 71 L CB 1.381 43.528 42.059 0.146 0.000 1.192 71 L HN 0.314 nan 8.230 nan 0.000 0.425 72 V N 6.383 126.287 119.914 -0.017 0.000 2.350 72 V HA 0.396 4.516 4.120 -0.001 0.000 0.276 72 V C -0.275 175.801 176.094 -0.029 0.000 1.028 72 V CA -0.615 61.670 62.300 -0.024 0.000 0.860 72 V CB 1.457 33.268 31.823 -0.019 0.000 0.990 72 V HN 0.518 nan 8.190 nan 0.000 0.453 73 V N 4.430 124.340 119.914 -0.008 0.000 2.334 73 V HA 0.648 4.768 4.120 -0.001 0.000 0.281 73 V C -0.568 175.547 176.094 0.036 0.000 1.016 73 V CA -0.224 62.078 62.300 0.004 0.000 0.832 73 V CB 1.410 33.235 31.823 0.004 0.000 0.999 73 V HN 0.932 nan 8.190 nan 0.000 0.439 74 D N 2.615 123.056 120.400 0.068 0.000 2.787 74 D HA 0.131 4.770 4.640 -0.001 0.000 0.215 74 D C 0.337 176.733 176.300 0.160 0.000 1.246 74 D CA -0.313 53.745 54.000 0.096 0.000 0.798 74 D CB 2.326 43.183 40.800 0.094 0.000 1.649 74 D HN 0.603 nan 8.370 nan 0.000 0.507 75 D N 1.166 121.633 120.400 0.112 0.000 2.234 75 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 75 D C 0.230 176.543 176.300 0.021 0.000 0.962 75 D CA 0.128 54.183 54.000 0.090 0.000 0.855 75 D CB 0.209 41.036 40.800 0.045 0.000 0.951 75 D HN 0.275 nan 8.370 nan 0.000 0.500 76 D N 1.393 121.812 120.400 0.033 0.000 2.349 76 D HA -0.029 4.611 4.640 -0.001 0.000 0.266 76 D C 1.140 177.449 176.300 0.015 0.000 1.293 76 D CA 0.091 54.092 54.000 0.002 0.000 0.926 76 D CB 1.193 42.001 40.800 0.013 0.000 1.090 76 D HN 0.205 nan 8.370 nan 0.000 0.502 77 Q N 2.753 122.514 119.800 -0.064 0.000 2.079 77 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 77 Q C 1.932 177.952 176.000 0.033 0.000 0.974 77 Q CA 1.362 57.143 55.803 -0.037 0.000 0.840 77 Q CB -0.003 28.619 28.738 -0.194 0.000 0.898 77 Q HN 0.608 nan 8.270 nan 0.000 0.430 78 A N 1.153 123.972 122.820 -0.002 0.000 1.877 78 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 78 A C 2.101 179.691 177.584 0.009 0.000 1.186 78 A CA 1.702 53.740 52.037 0.001 0.000 0.620 78 A CB -0.495 18.496 19.000 -0.016 0.000 0.822 78 A HN 0.321 nan 8.150 nan 0.000 0.443 79 M N 0.311 119.916 119.600 0.009 0.000 2.117 79 M HA -0.032 4.448 4.480 -0.001 0.000 0.262 79 M C 2.142 178.474 176.300 0.054 0.000 1.065 79 M CA 1.743 57.052 55.300 0.015 0.000 1.114 79 M CB -0.731 31.881 32.600 0.019 0.000 1.361 79 M HN 0.377 nan 8.290 nan 0.000 0.408 80 A N -0.380 122.485 122.820 0.075 0.000 1.933 80 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 80 A C 2.360 179.984 177.584 0.067 0.000 1.175 80 A CA 2.047 54.137 52.037 0.087 0.000 0.628 80 A CB -1.392 17.693 19.000 0.142 0.000 0.814 80 A HN 0.643 nan 8.150 nan 0.000 0.444 81 A N -0.264 122.594 122.820 0.063 0.000 1.930 81 A HA 0.207 4.527 4.320 -0.001 0.000 0.217 81 A C 2.473 180.078 177.584 0.033 0.000 1.175 81 A CA 1.932 53.996 52.037 0.044 0.000 0.627 81 A CB -0.890 18.132 19.000 0.036 0.000 0.815 81 A HN 1.003 nan 8.150 nan 0.000 0.443 82 A N -0.136 122.702 122.820 0.030 0.000 1.898 82 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 82 A C 2.102 179.718 177.584 0.053 0.000 1.181 82 A CA 1.361 53.414 52.037 0.025 0.000 0.620 82 A CB -0.544 18.453 19.000 -0.004 0.000 0.819 82 A HN 0.476 nan 8.150 nan 0.000 0.442 83 I N -0.494 120.123 120.570 0.078 0.000 2.179 83 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 83 I C 2.579 178.726 176.117 0.051 0.000 1.088 83 I CA 1.826 63.184 61.300 0.097 0.000 1.357 83 I CB -0.313 37.751 38.000 0.106 0.000 1.051 83 I HN 0.551 nan 8.210 nan 0.000 0.409 84 E N 1.322 121.545 120.200 0.039 0.000 2.085 84 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 84 E C 2.387 179.010 176.600 0.039 0.000 0.994 84 E CA 1.328 57.746 56.400 0.031 0.000 0.801 84 E CB -0.055 29.657 29.700 0.019 0.000 0.743 84 E HN 0.304 nan 8.360 nan 0.000 0.453 85 R N 0.077 120.598 120.500 0.035 0.000 2.073 85 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 85 R C 2.319 178.641 176.300 0.036 0.000 1.134 85 R CA 1.564 57.682 56.100 0.031 0.000 0.952 85 R CB -0.138 30.176 30.300 0.024 0.000 0.850 85 R HN 0.126 nan 8.270 nan 0.000 0.433 86 V N 1.370 121.312 119.914 0.047 0.000 2.343 86 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 86 V C 2.352 178.490 176.094 0.073 0.000 1.051 86 V CA 1.641 63.974 62.300 0.056 0.000 1.036 86 V CB -0.391 31.475 31.823 0.071 0.000 0.654 86 V HN 0.333 nan 8.190 nan 0.000 0.451 87 L N -0.627 120.638 121.223 0.071 0.000 2.056 87 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 87 L C 2.647 179.659 176.870 0.238 0.000 1.078 87 L CA 1.596 56.521 54.840 0.141 0.000 0.749 87 L CB -0.687 41.394 42.059 0.037 0.000 0.901 87 L HN 0.254 nan 8.230 nan 0.000 0.433 88 K N 0.083 120.555 120.400 0.120 0.000 2.057 88 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 88 K C 2.256 178.827 176.600 -0.047 0.000 1.049 88 K CA 1.222 57.549 56.287 0.067 0.000 0.931 88 K CB -0.157 32.368 32.500 0.042 0.000 0.714 88 K HN 0.282 nan 8.250 nan 0.000 0.440 89 R N 0.764 121.230 120.500 -0.056 0.000 2.120 89 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 89 R C 1.304 177.416 176.300 -0.313 0.000 1.123 89 R CA 1.289 57.294 56.100 -0.159 0.000 0.975 89 R CB -0.168 30.098 30.300 -0.057 0.000 0.866 89 R HN 0.161 nan 8.270 nan 0.000 0.446 90 D N -0.685 119.671 120.400 -0.074 0.000 2.319 90 D HA -0.041 4.599 4.640 -0.001 0.000 0.230 90 D C -0.483 175.801 176.300 -0.026 0.000 1.094 90 D CA 0.168 54.201 54.000 0.055 0.000 0.856 90 D CB 0.003 41.026 40.800 0.372 0.000 0.915 90 D HN 0.237 nan 8.370 nan 0.000 0.517 91 H N -2.361 116.714 119.070 0.009 0.000 2.903 91 H HA -0.184 4.372 4.556 -0.000 0.000 0.285 91 H C -0.864 174.300 175.328 -0.273 0.000 1.231 91 H CA 0.694 56.667 56.048 -0.125 0.000 1.135 91 H CB -2.215 27.443 29.762 -0.173 0.000 1.328 91 H HN 0.323 nan 8.280 nan 0.000 0.388 92 W N 1.444 122.791 121.300 0.078 0.000 2.438 92 W HA 0.423 5.083 4.660 -0.001 0.000 0.324 92 W C 0.898 177.463 176.519 0.078 0.000 1.119 92 W CA -0.593 56.793 57.345 0.067 0.000 1.221 92 W CB 0.765 30.244 29.460 0.032 0.000 1.253 92 W HN 0.118 nan 8.180 nan 0.000 0.555 93 Q N 2.029 122.024 119.800 0.325 0.000 2.288 93 Q HA 0.433 4.773 4.340 -0.001 0.000 0.258 93 Q C -1.112 175.120 176.000 0.386 0.000 0.957 93 Q CA -0.106 55.876 55.803 0.299 0.000 0.919 93 Q CB 0.845 29.753 28.738 0.284 0.000 1.185 93 Q HN 0.427 nan 8.270 nan 0.000 0.408 94 V N 4.188 124.246 119.914 0.239 0.000 2.604 94 V HA 0.444 4.564 4.120 -0.001 0.000 0.305 94 V C -0.418 175.590 176.094 -0.144 0.000 1.043 94 V CA -0.776 61.599 62.300 0.125 0.000 0.888 94 V CB 1.936 33.805 31.823 0.076 0.000 0.995 94 V HN 0.822 nan 8.190 nan 0.000 0.429 95 E N 3.220 123.223 120.200 -0.329 0.000 2.263 95 E HA 0.675 5.025 4.350 -0.001 0.000 0.264 95 E C -1.390 175.064 176.600 -0.243 0.000 0.923 95 E CA -0.832 55.288 56.400 -0.467 0.000 0.802 95 E CB 3.162 32.297 29.700 -0.941 0.000 1.228 95 E HN 0.491 nan 8.360 nan 0.000 0.417 96 I N 1.091 121.514 120.570 -0.245 0.000 2.498 96 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 96 I C -0.684 175.248 176.117 -0.309 0.000 1.032 96 I CA -0.701 60.456 61.300 -0.238 0.000 1.073 96 I CB 1.970 39.823 38.000 -0.245 0.000 1.251 96 I HN 0.420 nan 8.210 nan 0.000 0.426 97 A N 4.420 127.085 122.820 -0.258 0.000 2.331 97 A HA 0.542 4.861 4.320 -0.001 0.000 0.320 97 A C -0.082 177.386 177.584 -0.194 0.000 1.138 97 A CA -0.521 51.380 52.037 -0.227 0.000 0.790 97 A CB 0.497 19.435 19.000 -0.104 0.000 1.206 97 A HN 0.805 nan 8.150 nan 0.000 0.470 98 H N 1.167 120.242 119.070 0.009 0.000 2.553 98 H HA 0.078 4.634 4.556 -0.000 0.000 0.265 98 H C 0.012 175.356 175.328 0.026 0.000 0.964 98 H CA 1.097 57.154 56.048 0.015 0.000 1.156 98 H CB 0.242 30.012 29.762 0.013 0.000 1.411 98 H HN 0.860 nan 8.280 nan 0.000 0.558 99 N N -2.049 116.727 118.700 0.127 0.000 2.647 99 N HA 0.256 4.995 4.740 -0.001 0.000 0.266 99 N C 1.213 176.777 175.510 0.091 0.000 1.373 99 N CA -0.270 52.845 53.050 0.110 0.000 0.807 99 N CB 0.638 39.200 38.487 0.124 0.000 1.513 99 N HN -0.147 nan 8.380 nan 0.000 0.505 100 G N -0.221 108.637 108.800 0.097 0.000 2.440 100 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 100 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 100 G C 0.846 175.809 174.900 0.105 0.000 1.154 100 G CA 0.599 45.751 45.100 0.087 0.000 0.767 100 G HN 0.525 nan 8.290 nan 0.000 0.552 101 F N 1.431 121.388 119.950 0.013 0.000 2.113 101 F HA -0.043 4.484 4.527 -0.001 0.000 0.297 101 F C 2.392 178.197 175.800 0.008 0.000 1.103 101 F CA 1.773 59.780 58.000 0.011 0.000 1.248 101 F CB -0.040 38.967 39.000 0.011 0.000 0.999 101 F HN 0.059 nan 8.300 nan 0.000 0.475 102 D N 0.531 120.960 120.400 0.048 0.000 2.116 102 D HA -0.243 4.397 4.640 -0.001 0.000 0.193 102 D C 2.328 178.561 176.300 -0.113 0.000 0.998 102 D CA 1.577 55.545 54.000 -0.053 0.000 0.836 102 D CB -0.437 40.374 40.800 0.019 0.000 0.951 102 D HN 0.411 nan 8.370 nan 0.000 0.449 103 A N 0.680 123.460 122.820 -0.067 0.000 1.908 103 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 103 A C 2.394 179.927 177.584 -0.087 0.000 1.181 103 A CA 2.341 54.343 52.037 -0.059 0.000 0.627 103 A CB -1.072 17.914 19.000 -0.023 0.000 0.818 103 A HN 0.334 nan 8.150 nan 0.000 0.445 104 G N -0.225 108.495 108.800 -0.134 0.000 2.418 104 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.217 104 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.217 104 G C 1.404 176.175 174.900 -0.216 0.000 1.158 104 G CA 1.080 46.083 45.100 -0.162 0.000 0.771 104 G HN 0.354 nan 8.290 nan 0.000 0.545 105 I N 0.869 121.227 120.570 -0.353 0.000 2.202 105 I HA -0.064 4.105 4.170 -0.001 0.000 0.242 105 I C 2.599 178.636 176.117 -0.133 0.000 1.091 105 I CA 1.223 62.343 61.300 -0.300 0.000 1.368 105 I CB -0.924 36.830 38.000 -0.411 0.000 1.058 105 I HN 0.176 nan 8.210 nan 0.000 0.410 106 K N 0.470 120.810 120.400 -0.100 0.000 2.147 106 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 106 K C 2.155 178.789 176.600 0.058 0.000 1.049 106 K CA 0.885 57.167 56.287 -0.008 0.000 0.936 106 K CB -0.227 32.255 32.500 -0.030 0.000 0.722 106 K HN 0.191 nan 8.250 nan 0.000 0.446 107 L N 0.516 121.744 121.223 0.008 0.000 2.079 107 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 107 L C 2.053 178.928 176.870 0.008 0.000 1.081 107 L CA 1.423 56.273 54.840 0.016 0.000 0.752 107 L CB -0.092 41.958 42.059 -0.014 0.000 0.896 107 L HN 0.084 nan 8.230 nan 0.000 0.433 108 S N -2.118 113.575 115.700 -0.011 0.000 2.406 108 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 108 S C 1.832 176.440 174.600 0.012 0.000 1.030 108 S CA 1.432 59.626 58.200 -0.011 0.000 0.958 108 S CB 0.097 63.281 63.200 -0.028 0.000 0.811 108 S HN 0.462 nan 8.310 nan 0.000 0.489 109 T N 0.187 114.762 114.554 0.033 0.000 3.067 109 T HA 0.151 4.501 4.350 -0.001 0.000 0.261 109 T C 0.929 175.720 174.700 0.151 0.000 1.110 109 T CA 0.512 62.649 62.100 0.062 0.000 1.113 109 T CB -0.128 68.762 68.868 0.036 0.000 0.917 109 T HN 0.391 nan 8.240 nan 0.000 0.499 110 F N 1.405 121.339 119.950 -0.028 0.000 2.740 110 F HA 0.419 4.946 4.527 -0.000 0.000 0.304 110 F C 0.418 176.212 175.800 -0.010 0.000 1.098 110 F CA -0.265 57.725 58.000 -0.017 0.000 1.258 110 F CB 0.518 39.506 39.000 -0.021 0.000 1.061 110 F HN 0.057 nan 8.300 nan 0.000 0.598 111 E N 2.124 122.279 120.200 -0.074 0.000 2.222 111 E HA -0.178 4.172 4.350 -0.001 0.000 0.189 111 E C -2.364 174.073 176.600 -0.273 0.000 1.415 111 E CA 0.055 56.366 56.400 -0.148 0.000 0.689 111 E CB -1.401 28.223 29.700 -0.126 0.000 1.107 111 E HN 0.255 nan 8.360 nan 0.000 0.350 112 P HA 0.066 nan 4.420 nan 0.000 0.274 112 P C 0.375 177.610 177.300 -0.107 0.000 1.237 112 P CA 0.125 63.103 63.100 -0.204 0.000 0.793 112 P CB 1.308 33.015 31.700 0.013 0.000 0.977 113 A N 2.776 125.550 122.820 -0.076 0.000 1.970 113 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 113 A C 1.174 178.732 177.584 -0.043 0.000 1.170 113 A CA 1.063 53.081 52.037 -0.033 0.000 0.645 113 A CB -0.525 18.491 19.000 0.027 0.000 0.816 113 A HN 0.564 nan 8.150 nan 0.000 0.447 114 I N -1.166 119.368 120.570 -0.059 0.000 2.647 114 I HA 0.410 4.580 4.170 -0.001 0.000 0.295 114 I C -0.650 175.432 176.117 -0.058 0.000 1.078 114 I CA -0.292 60.955 61.300 -0.089 0.000 1.048 114 I CB 2.186 40.074 38.000 -0.185 0.000 1.239 114 I HN 0.178 nan 8.210 nan 0.000 0.421 115 M N 5.289 124.857 119.600 -0.053 0.000 2.181 115 M HA 0.393 4.872 4.480 -0.001 0.000 0.323 115 M C -0.396 175.871 176.300 -0.055 0.000 1.004 115 M CA -0.441 54.838 55.300 -0.034 0.000 0.941 115 M CB 1.643 34.233 32.600 -0.015 0.000 1.579 115 M HN 0.736 nan 8.290 nan 0.000 0.427 116 T N 2.779 117.298 114.554 -0.058 0.000 2.845 116 T HA 0.596 4.946 4.350 -0.001 0.000 0.288 116 T C -0.887 173.798 174.700 -0.026 0.000 0.980 116 T CA -0.775 61.288 62.100 -0.063 0.000 1.071 116 T CB 1.273 70.091 68.868 -0.082 0.000 0.941 116 T HN 0.611 nan 8.240 nan 0.000 0.487 117 L N 2.716 123.930 121.223 -0.015 0.000 2.406 117 L HA 0.536 4.875 4.340 -0.001 0.000 0.270 117 L C -0.795 176.087 176.870 0.020 0.000 0.982 117 L CA -0.437 54.406 54.840 0.005 0.000 0.843 117 L CB 1.658 43.718 42.059 0.003 0.000 1.225 117 L HN 0.856 nan 8.230 nan 0.000 0.412 118 D N 3.014 123.435 120.400 0.035 0.000 2.389 118 D HA 0.209 4.849 4.640 -0.001 0.000 0.247 118 D C 0.817 177.140 176.300 0.040 0.000 1.128 118 D CA 0.242 54.272 54.000 0.049 0.000 0.884 118 D CB 0.982 41.818 40.800 0.060 0.000 1.194 118 D HN 0.650 nan 8.370 nan 0.000 0.441 119 L N 1.980 123.228 121.223 0.041 0.000 2.607 119 L HA 0.124 4.463 4.340 -0.001 0.000 0.228 119 L C 0.905 177.792 176.870 0.029 0.000 1.123 119 L CA 0.094 54.953 54.840 0.031 0.000 0.890 119 L CB 0.230 42.304 42.059 0.026 0.000 1.103 119 L HN 0.291 nan 8.230 nan 0.000 0.468 120 S N 0.170 115.890 115.700 0.034 0.000 2.561 120 S HA 0.338 4.808 4.470 -0.001 0.000 0.245 120 S C 0.489 175.105 174.600 0.026 0.000 1.001 120 S CA -0.264 57.953 58.200 0.028 0.000 1.002 120 S CB -0.009 63.209 63.200 0.030 0.000 0.805 120 S HN 0.202 nan 8.310 nan 0.000 0.458 121 M N 2.525 122.142 119.600 0.029 0.000 2.146 121 M HA 0.224 4.703 4.480 -0.001 0.000 0.352 121 M C -1.742 174.572 176.300 0.023 0.000 1.343 121 M CA -2.040 53.277 55.300 0.029 0.000 1.115 121 M CB 0.640 33.263 32.600 0.037 0.000 1.657 121 M HN -0.089 nan 8.290 nan 0.000 0.471 122 P HA -0.149 nan 4.420 nan 0.000 0.218 122 P C 0.340 177.650 177.300 0.016 0.000 1.148 122 P CA 1.402 64.510 63.100 0.014 0.000 0.822 122 P CB 0.188 31.894 31.700 0.010 0.000 0.784 123 K N -1.613 118.800 120.400 0.021 0.000 2.358 123 K HA 0.273 4.593 4.320 -0.001 0.000 0.200 123 K C 0.269 176.886 176.600 0.029 0.000 1.030 123 K CA -0.163 56.138 56.287 0.024 0.000 1.097 123 K CB 0.577 33.092 32.500 0.025 0.000 0.862 123 K HN 0.128 nan 8.250 nan 0.000 0.534 124 L N 1.065 122.305 121.223 0.030 0.000 2.409 124 L HA 0.368 4.707 4.340 -0.001 0.000 0.272 124 L C -1.729 175.156 176.870 0.025 0.000 0.980 124 L CA -0.757 54.102 54.840 0.031 0.000 0.826 124 L CB 1.777 43.859 42.059 0.038 0.000 1.268 124 L HN -0.150 nan 8.230 nan 0.000 0.407 125 D N 3.157 123.570 120.400 0.022 0.000 2.313 125 D HA 0.262 4.902 4.640 -0.001 0.000 0.239 125 D C 1.139 177.449 176.300 0.016 0.000 1.142 125 D CA 0.327 54.337 54.000 0.017 0.000 0.847 125 D CB 2.120 42.928 40.800 0.014 0.000 1.082 125 D HN 0.732 nan 8.370 nan 0.000 0.480 126 G N 3.552 112.361 108.800 0.015 0.000 2.469 126 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 126 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 126 G C 1.400 176.306 174.900 0.009 0.000 1.136 126 G CA 0.338 45.445 45.100 0.013 0.000 0.759 126 G HN 0.501 nan 8.290 nan 0.000 0.562 127 L N 1.058 122.285 121.223 0.007 0.000 2.079 127 L HA -0.043 4.296 4.340 -0.001 0.000 0.210 127 L C 2.326 179.200 176.870 0.007 0.000 1.081 127 L CA 1.511 56.354 54.840 0.005 0.000 0.752 127 L CB -0.683 41.377 42.059 0.003 0.000 0.896 127 L HN 0.139 nan 8.230 nan 0.000 0.433 128 D N -1.135 119.271 120.400 0.010 0.000 2.144 128 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 128 D C 2.385 178.693 176.300 0.013 0.000 0.978 128 D CA 0.965 54.973 54.000 0.013 0.000 0.833 128 D CB 0.033 40.843 40.800 0.017 0.000 0.961 128 D HN 0.137 nan 8.370 nan 0.000 0.470 129 V N 1.197 121.118 119.914 0.012 0.000 2.261 129 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 129 V C 2.545 178.642 176.094 0.005 0.000 1.047 129 V CA 1.115 63.421 62.300 0.010 0.000 1.015 129 V CB -0.326 31.503 31.823 0.009 0.000 0.642 129 V HN 0.169 nan 8.190 nan 0.000 0.446 130 I N -0.516 120.057 120.570 0.004 0.000 2.226 130 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 130 I C 2.748 178.866 176.117 0.002 0.000 1.100 130 I CA 1.656 62.958 61.300 0.002 0.000 1.374 130 I CB -0.413 37.588 38.000 0.002 0.000 1.057 130 I HN 0.203 nan 8.210 nan 0.000 0.413 131 R N -0.148 120.354 120.500 0.004 0.000 2.092 131 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 131 R C 2.562 178.865 176.300 0.005 0.000 1.119 131 R CA 1.429 57.531 56.100 0.004 0.000 0.970 131 R CB -0.341 29.962 30.300 0.005 0.000 0.864 131 R HN 0.252 nan 8.270 nan 0.000 0.440 132 S N 0.584 116.288 115.700 0.007 0.000 2.368 132 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 132 S C 1.828 176.430 174.600 0.003 0.000 1.030 132 S CA 0.917 59.122 58.200 0.007 0.000 0.999 132 S CB -0.044 63.162 63.200 0.010 0.000 0.844 132 S HN 0.080 nan 8.310 nan 0.000 0.459 133 L N 2.183 123.407 121.223 0.001 0.000 2.017 133 L HA 0.056 4.396 4.340 -0.001 0.000 0.208 133 L C 2.653 179.522 176.870 -0.002 0.000 1.073 133 L CA 1.695 56.534 54.840 -0.002 0.000 0.745 133 L CB -1.274 40.782 42.059 -0.004 0.000 0.894 133 L HN 0.344 nan 8.230 nan 0.000 0.432 134 R N -0.686 119.813 120.500 -0.000 0.000 2.070 134 R HA -0.194 4.146 4.340 -0.001 0.000 0.233 134 R C 2.228 178.528 176.300 0.001 0.000 1.137 134 R CA 1.541 57.641 56.100 -0.000 0.000 0.945 134 R CB -0.030 30.270 30.300 0.000 0.000 0.845 134 R HN 0.307 nan 8.270 nan 0.000 0.430 135 Q N 0.415 120.217 119.800 0.002 0.000 2.079 135 Q HA -0.037 4.302 4.340 -0.001 0.000 0.200 135 Q C 1.655 177.657 176.000 0.004 0.000 0.974 135 Q CA 1.575 57.380 55.803 0.004 0.000 0.840 135 Q CB -0.111 28.631 28.738 0.005 0.000 0.898 135 Q HN 0.365 nan 8.270 nan 0.000 0.430 136 N N 0.506 119.208 118.700 0.003 0.000 2.515 136 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 136 N C -0.588 174.922 175.510 0.001 0.000 1.109 136 N CA 0.333 53.385 53.050 0.003 0.000 0.903 136 N CB 0.221 38.710 38.487 0.003 0.000 0.969 136 N HN 0.184 nan 8.380 nan 0.000 0.450 137 K N 0.163 120.563 120.400 -0.000 0.000 3.257 137 K HA -0.125 4.195 4.320 -0.001 0.000 0.270 137 K C -0.744 175.854 176.600 -0.003 0.000 0.984 137 K CA 0.034 56.320 56.287 -0.002 0.000 0.739 137 K CB -1.777 30.722 32.500 -0.001 0.000 1.351 137 K HN -0.046 nan 8.250 nan 0.000 0.463 138 V N 0.770 120.681 119.914 -0.005 0.000 2.572 138 V HA 0.281 4.401 4.120 -0.001 0.000 0.291 138 V C 1.217 177.306 176.094 -0.009 0.000 1.039 138 V CA 0.063 62.358 62.300 -0.008 0.000 1.055 138 V CB 1.104 32.921 31.823 -0.010 0.000 0.969 138 V HN 0.500 nan 8.190 nan 0.000 0.482 139 A N 3.730 126.544 122.820 -0.010 0.000 2.332 139 A HA 0.451 4.771 4.320 -0.001 0.000 0.258 139 A C 0.799 178.374 177.584 -0.015 0.000 1.087 139 A CA -0.158 51.872 52.037 -0.011 0.000 0.802 139 A CB -0.542 18.452 19.000 -0.011 0.000 1.042 139 A HN 1.161 nan 8.150 nan 0.000 0.489 140 N N -0.313 118.377 118.700 -0.017 0.000 2.714 140 N HA -0.170 4.570 4.740 -0.001 0.000 0.253 140 N C -0.541 174.955 175.510 -0.023 0.000 1.024 140 N CA 1.078 54.114 53.050 -0.022 0.000 0.726 140 N CB -1.223 37.248 38.487 -0.027 0.000 0.908 140 N HN 0.796 nan 8.380 nan 0.000 0.542 141 Q N 0.565 120.353 119.800 -0.019 0.000 2.364 141 Q HA 0.204 4.543 4.340 -0.001 0.000 0.267 141 Q C -1.695 174.292 176.000 -0.022 0.000 0.999 141 Q CA -1.152 54.640 55.803 -0.018 0.000 0.886 141 Q CB 0.587 29.316 28.738 -0.014 0.000 1.243 141 Q HN 0.273 nan 8.270 nan 0.000 0.415 142 P HA 0.055 nan 4.420 nan 0.000 0.274 142 P C -0.985 176.299 177.300 -0.028 0.000 1.256 142 P CA -0.218 62.865 63.100 -0.028 0.000 0.795 142 P CB 0.780 32.464 31.700 -0.027 0.000 1.038 143 K N 0.890 121.269 120.400 -0.035 0.000 2.270 143 K HA 0.375 4.695 4.320 -0.001 0.000 0.276 143 K C 0.147 176.719 176.600 -0.046 0.000 1.023 143 K CA -0.337 55.927 56.287 -0.038 0.000 0.955 143 K CB 0.417 32.891 32.500 -0.044 0.000 0.975 143 K HN 0.417 nan 8.250 nan 0.000 0.471 144 I N 3.594 124.142 120.570 -0.037 0.000 2.377 144 I HA 0.200 4.370 4.170 -0.001 0.000 0.293 144 I C -0.563 175.528 176.117 -0.044 0.000 0.987 144 I CA -1.049 60.230 61.300 -0.036 0.000 1.185 144 I CB 1.224 39.212 38.000 -0.019 0.000 1.341 144 I HN 0.314 nan 8.210 nan 0.000 0.455 145 L N 8.766 129.952 121.223 -0.062 0.000 2.298 145 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 145 L C -0.252 176.592 176.870 -0.045 0.000 1.013 145 L CA -0.495 54.302 54.840 -0.072 0.000 0.824 145 L CB 1.475 43.452 42.059 -0.136 0.000 1.221 145 L HN 0.432 nan 8.230 nan 0.000 0.418 146 V N 3.540 123.453 119.914 -0.001 0.000 2.607 146 V HA 0.606 4.726 4.120 -0.001 0.000 0.289 146 V C -0.186 175.925 176.094 0.028 0.000 1.053 146 V CA -0.545 61.767 62.300 0.020 0.000 0.996 146 V CB 1.321 33.166 31.823 0.037 0.000 0.995 146 V HN 0.485 nan 8.190 nan 0.000 0.476 147 V N 5.207 125.140 119.914 0.031 0.000 2.334 147 V HA 0.502 4.622 4.120 -0.001 0.000 0.281 147 V C 0.445 176.593 176.094 0.089 0.000 1.016 147 V CA 0.015 62.349 62.300 0.056 0.000 0.832 147 V CB 1.031 32.899 31.823 0.076 0.000 0.999 147 V HN 1.183 nan 8.190 nan 0.000 0.439 148 S N 3.426 119.191 115.700 0.108 0.000 2.565 148 S HA 0.877 5.347 4.470 -0.001 0.000 0.290 148 S C 0.386 175.039 174.600 0.087 0.000 1.150 148 S CA -0.070 58.180 58.200 0.082 0.000 1.058 148 S CB 2.173 65.411 63.200 0.064 0.000 1.032 148 S HN 0.820 nan 8.310 nan 0.000 0.510 149 G N 0.395 109.229 108.800 0.056 0.000 3.310 149 G HA2 0.418 4.378 3.960 -0.001 0.000 0.176 149 G HA3 0.418 4.378 3.960 -0.001 0.000 0.176 149 G C 0.674 175.592 174.900 0.031 0.000 1.307 149 G CA -0.882 44.246 45.100 0.048 0.000 0.935 149 G HN 0.609 nan 8.290 nan 0.000 0.628 150 L N 0.100 121.336 121.223 0.020 0.000 2.042 150 L HA -0.009 4.331 4.340 -0.001 0.000 0.210 150 L C 0.952 177.824 176.870 0.004 0.000 1.076 150 L CA 0.877 55.724 54.840 0.012 0.000 0.749 150 L CB -0.251 41.813 42.059 0.008 0.000 0.893 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 D N 0.699 121.100 120.400 0.002 0.000 2.367 151 D HA -0.009 4.631 4.640 -0.001 0.000 0.255 151 D C 0.978 177.268 176.300 -0.016 0.000 1.300 151 D CA 0.145 54.142 54.000 -0.006 0.000 0.959 151 D CB 0.821 41.619 40.800 -0.004 0.000 1.064 151 D HN -0.053 nan 8.370 nan 0.000 0.509 152 K N 2.645 123.031 120.400 -0.023 0.000 2.217 152 K HA -0.020 4.299 4.320 -0.001 0.000 0.202 152 K C 1.652 178.220 176.600 -0.053 0.000 1.051 152 K CA 0.624 56.885 56.287 -0.044 0.000 0.952 152 K CB -0.255 32.220 32.500 -0.040 0.000 0.736 152 K HN 0.419 nan 8.250 nan 0.000 0.453 153 A N 1.751 124.549 122.820 -0.036 0.000 1.898 153 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 153 A C 2.223 179.786 177.584 -0.034 0.000 1.181 153 A CA 1.923 53.939 52.037 -0.034 0.000 0.620 153 A CB -0.322 18.664 19.000 -0.023 0.000 0.819 153 A HN 0.213 nan 8.150 nan 0.000 0.442 154 K N -0.170 120.214 120.400 -0.027 0.000 2.063 154 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 154 K C 1.747 178.327 176.600 -0.034 0.000 1.048 154 K CA 1.664 57.937 56.287 -0.022 0.000 0.928 154 K CB -0.622 31.871 32.500 -0.011 0.000 0.713 154 K HN 0.334 nan 8.250 nan 0.000 0.442 155 L N 1.088 122.280 121.223 -0.051 0.000 1.989 155 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 155 L C 2.365 179.169 176.870 -0.110 0.000 1.071 155 L CA 2.264 57.053 54.840 -0.085 0.000 0.749 155 L CB -1.177 40.804 42.059 -0.130 0.000 0.890 155 L HN 0.424 nan 8.230 nan 0.000 0.431 156 Q N -0.769 118.964 119.800 -0.111 0.000 2.084 156 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 156 Q C 2.311 178.275 176.000 -0.061 0.000 0.978 156 Q CA 2.046 57.789 55.803 -0.101 0.000 0.844 156 Q CB -0.408 28.279 28.738 -0.086 0.000 0.898 156 Q HN 0.647 nan 8.270 nan 0.000 0.426 157 Q N -0.255 119.519 119.800 -0.044 0.000 2.030 157 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 157 Q C 1.925 177.911 176.000 -0.022 0.000 0.986 157 Q CA 2.307 58.093 55.803 -0.028 0.000 0.843 157 Q CB -0.835 27.891 28.738 -0.021 0.000 0.904 157 Q HN 0.478 nan 8.270 nan 0.000 0.420 158 A N -0.742 122.065 122.820 -0.022 0.000 1.908 158 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 158 A C 2.293 179.872 177.584 -0.008 0.000 1.181 158 A CA 1.825 53.855 52.037 -0.012 0.000 0.627 158 A CB -0.895 18.101 19.000 -0.007 0.000 0.818 158 A HN 0.285 nan 8.150 nan 0.000 0.445 159 V N -0.414 119.489 119.914 -0.018 0.000 2.358 159 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 159 V C 2.721 178.813 176.094 -0.004 0.000 1.047 159 V CA 2.410 64.707 62.300 -0.005 0.000 1.035 159 V CB -1.183 30.625 31.823 -0.024 0.000 0.658 159 V HN 0.619 nan 8.190 nan 0.000 0.452 160 T N -0.513 114.032 114.554 -0.014 0.000 2.867 160 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 160 T C 1.632 176.329 174.700 -0.005 0.000 1.057 160 T CA 1.164 63.258 62.100 -0.010 0.000 1.136 160 T CB -0.202 68.657 68.868 -0.015 0.000 0.874 160 T HN 0.549 nan 8.240 nan 0.000 0.466 161 E N 0.195 120.392 120.200 -0.006 0.000 2.481 161 E HA 0.172 4.522 4.350 -0.001 0.000 0.195 161 E C 1.456 178.055 176.600 -0.000 0.000 1.047 161 E CA 0.364 56.762 56.400 -0.003 0.000 0.867 161 E CB 0.218 29.916 29.700 -0.003 0.000 0.858 161 E HN 0.597 nan 8.360 nan 0.000 0.513 162 G N 0.804 109.605 108.800 0.001 0.000 2.321 162 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.174 162 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.174 162 G C 0.266 175.169 174.900 0.005 0.000 1.008 162 G CA -0.231 44.870 45.100 0.003 0.000 0.739 162 G HN 0.345 nan 8.290 nan 0.000 0.502 163 A N 0.610 123.435 122.820 0.009 0.000 2.511 163 A HA 0.477 4.797 4.320 -0.001 0.000 0.242 163 A C 1.219 178.815 177.584 0.019 0.000 1.069 163 A CA 0.956 53.001 52.037 0.013 0.000 0.763 163 A CB 0.259 19.273 19.000 0.022 0.000 1.001 163 A HN 0.240 nan 8.150 nan 0.000 0.498 164 D N 0.266 120.670 120.400 0.006 0.000 2.194 164 D HA -0.010 4.630 4.640 -0.001 0.000 0.204 164 D C 0.029 176.332 176.300 0.005 0.000 0.964 164 D CA 1.303 55.304 54.000 0.000 0.000 0.846 164 D CB 0.354 41.144 40.800 -0.018 0.000 0.962 164 D HN 0.663 nan 8.370 nan 0.000 0.490 165 D N -1.757 118.648 120.400 0.008 0.000 2.692 165 D HA 0.174 4.814 4.640 -0.001 0.000 0.290 165 D C -1.509 174.825 176.300 0.055 0.000 1.281 165 D CA -0.663 53.338 54.000 0.003 0.000 0.804 165 D CB 1.383 42.124 40.800 -0.098 0.000 1.331 165 D HN -0.055 nan 8.370 nan 0.000 0.432 166 Y N -0.600 119.660 120.300 -0.066 0.000 2.605 166 Y HA 0.804 5.353 4.550 -0.001 0.000 0.343 166 Y C -1.777 174.065 175.900 -0.096 0.000 1.036 166 Y CA -1.097 56.961 58.100 -0.069 0.000 1.065 166 Y CB 1.606 40.041 38.460 -0.041 0.000 1.288 166 Y HN 0.326 nan 8.280 nan 0.000 0.481 167 L N 2.541 123.766 121.223 0.003 0.000 2.505 167 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 167 L C -1.320 175.605 176.870 0.092 0.000 0.954 167 L CA -0.596 54.164 54.840 -0.133 0.000 0.852 167 L CB 2.380 44.211 42.059 -0.380 0.000 1.282 167 L HN 0.891 nan 8.230 nan 0.000 0.403 168 E N 3.632 123.934 120.200 0.170 0.000 2.249 168 E HA 0.292 4.642 4.350 -0.001 0.000 0.280 168 E C -0.923 175.854 176.600 0.294 0.000 1.016 168 E CA -0.578 55.957 56.400 0.224 0.000 0.830 168 E CB 1.880 31.706 29.700 0.210 0.000 1.081 168 E HN 0.341 nan 8.360 nan 0.000 0.395 169 K N 3.603 124.160 120.400 0.261 0.000 2.205 169 K HA 0.280 4.599 4.320 -0.001 0.000 0.279 169 K C -2.068 174.587 176.600 0.093 0.000 1.027 169 K CA -1.630 54.783 56.287 0.209 0.000 0.932 169 K CB 0.614 33.198 32.500 0.140 0.000 1.032 169 K HN 0.355 nan 8.250 nan 0.000 0.466 170 P HA 0.168 nan 4.420 nan 0.000 0.279 170 P C -1.107 176.203 177.300 0.016 0.000 1.239 170 P CA -0.309 62.748 63.100 -0.071 0.000 0.789 170 P CB 0.358 32.006 31.700 -0.086 0.000 0.933 171 F N -0.128 119.825 119.950 0.005 0.000 2.579 171 F HA 0.642 5.169 4.527 0.000 0.000 0.324 171 F C -0.244 175.554 175.800 -0.002 0.000 1.058 171 F CA -1.378 56.622 58.000 -0.000 0.000 0.944 171 F CB 0.899 39.895 39.000 -0.008 0.000 1.245 171 F HN 0.178 nan 8.300 nan 0.000 0.477 172 D N -0.264 120.273 120.400 0.229 0.000 2.385 172 D HA 0.278 4.918 4.640 -0.001 0.000 0.254 172 D C 0.177 176.614 176.300 0.229 0.000 1.053 172 D CA -0.698 53.388 54.000 0.143 0.000 0.992 172 D CB 0.449 41.296 40.800 0.077 0.000 1.145 172 D HN 0.442 nan 8.370 nan 0.000 0.523 173 N N 0.222 119.009 118.700 0.145 0.000 2.094 173 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 173 N C 0.834 176.409 175.510 0.108 0.000 1.023 173 N CA 1.278 54.410 53.050 0.136 0.000 0.857 173 N CB -0.365 38.175 38.487 0.088 0.000 1.013 173 N HN 0.473 nan 8.380 nan 0.000 0.426 174 D N 0.420 120.874 120.400 0.091 0.000 2.144 174 D HA -0.025 4.614 4.640 -0.001 0.000 0.199 174 D C 1.835 178.166 176.300 0.052 0.000 0.984 174 D CA 1.156 55.201 54.000 0.074 0.000 0.834 174 D CB -0.403 40.435 40.800 0.064 0.000 0.955 174 D HN 0.264 nan 8.370 nan 0.000 0.465 175 A N 0.740 123.591 122.820 0.053 0.000 1.877 175 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 175 A C 2.149 179.673 177.584 -0.101 0.000 1.186 175 A CA 1.172 53.208 52.037 -0.002 0.000 0.620 175 A CB -0.810 18.217 19.000 0.044 0.000 0.822 175 A HN 0.260 nan 8.150 nan 0.000 0.443 176 L N -0.073 121.084 121.223 -0.111 0.000 1.989 176 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 176 L C 2.335 179.087 176.870 -0.195 0.000 1.071 176 L CA 1.845 56.535 54.840 -0.251 0.000 0.749 176 L CB -0.562 41.400 42.059 -0.163 0.000 0.890 176 L HN 0.419 nan 8.230 nan 0.000 0.431 177 L N -0.671 120.499 121.223 -0.088 0.000 2.042 177 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 177 L C 2.332 179.191 176.870 -0.018 0.000 1.076 177 L CA 1.459 56.252 54.840 -0.078 0.000 0.749 177 L CB -0.958 41.168 42.059 0.111 0.000 0.893 177 L HN 0.326 nan 8.230 nan 0.000 0.432 178 D N -0.198 120.230 120.400 0.046 0.000 2.123 178 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 178 D C 2.372 178.657 176.300 -0.025 0.000 0.992 178 D CA 1.000 55.038 54.000 0.063 0.000 0.833 178 D CB -0.145 40.667 40.800 0.020 0.000 0.954 178 D HN 0.202 nan 8.370 nan 0.000 0.455 179 R N 0.363 120.787 120.500 -0.127 0.000 2.075 179 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 179 R C 2.326 178.506 176.300 -0.199 0.000 1.126 179 R CA 0.396 56.389 56.100 -0.179 0.000 0.963 179 R CB -0.642 29.506 30.300 -0.252 0.000 0.858 179 R HN 0.273 nan 8.270 nan 0.000 0.435 180 I N 0.568 120.961 120.570 -0.295 0.000 2.163 180 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 180 I C 2.099 178.035 176.117 -0.302 0.000 1.085 180 I CA 1.654 62.691 61.300 -0.438 0.000 1.347 180 I CB -1.299 36.266 38.000 -0.725 0.000 1.044 180 I HN 0.242 nan 8.210 nan 0.000 0.408 181 H N -0.156 118.895 119.070 -0.030 0.000 2.389 181 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 181 H C 2.025 177.372 175.328 0.033 0.000 1.081 181 H CA 1.262 57.358 56.048 0.081 0.000 1.345 181 H CB 0.042 29.868 29.762 0.107 0.000 1.393 181 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0.061 0.000 0.885 185 N CB 0.000 38.523 38.487 0.060 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667