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 3kwi_1_B DATA FIRST_RESID 87 DATA SEQUENCE SRYITDMTIE ELSRDWFMLM PKQKVEGPLC IRIDQAIMDK NIMLKANFSV DATA SEQUENCE IFDRLETLIL LRAFTEEGAI VGEISPLPSF PGHTIEDVKN AIGVLIGGLE DATA SEQUENCE YNDNTVRVSK TLQRFAW 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.503 174.600 -0.162 0.000 1.055 87 S CA 0.000 58.125 58.200 -0.124 0.000 1.107 87 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 88 R N -0.201 120.213 120.500 -0.143 0.000 2.604 88 R HA 0.670 5.010 4.340 0.001 0.000 0.261 88 R C -1.823 174.425 176.300 -0.087 0.000 1.080 88 R CA -0.346 55.683 56.100 -0.118 0.000 0.917 88 R CB -0.050 30.153 30.300 -0.162 0.000 1.252 88 R HN 1.595 nan 8.270 nan 0.000 0.456 89 Y N 2.965 123.138 120.300 -0.212 0.000 2.334 89 Y HA 0.745 5.295 4.550 0.001 0.000 0.336 89 Y C -0.535 175.186 175.900 -0.298 0.000 0.960 89 Y CA -1.947 56.010 58.100 -0.238 0.000 1.164 89 Y CB 0.988 39.355 38.460 -0.155 0.000 1.155 89 Y HN 0.651 nan 8.280 nan 0.000 0.478 90 I N 5.440 125.515 120.570 -0.825 0.000 2.353 90 I HA 0.341 4.511 4.170 0.001 0.000 0.293 90 I C -0.199 175.329 176.117 -0.981 0.000 0.992 90 I CA -0.513 60.239 61.300 -0.914 0.000 1.268 90 I CB 1.710 38.967 38.000 -1.237 0.000 1.387 90 I HN 0.695 nan 8.210 nan 0.000 0.478 91 T N -0.145 114.027 114.554 -0.637 0.000 3.141 91 T HA 0.266 4.616 4.350 0.001 0.000 0.377 91 T C 0.191 174.760 174.700 -0.218 0.000 1.258 91 T CA -0.802 61.032 62.100 -0.443 0.000 1.263 91 T CB 0.481 69.094 68.868 -0.426 0.000 1.066 91 T HN 0.397 nan 8.240 nan 0.000 0.546 92 D N 2.162 122.491 120.400 -0.118 0.000 2.218 92 D HA 0.033 4.674 4.640 0.001 0.000 0.204 92 D C 0.770 177.022 176.300 -0.081 0.000 0.976 92 D CA 1.130 55.100 54.000 -0.050 0.000 0.853 92 D CB 0.110 40.936 40.800 0.044 0.000 0.939 92 D HN 0.560 nan 8.370 nan 0.000 0.481 93 M N 0.474 120.035 119.600 -0.065 0.000 2.367 93 M HA 0.145 4.625 4.480 0.001 0.000 0.339 93 M C 0.677 176.926 176.300 -0.083 0.000 1.177 93 M CA -0.461 54.791 55.300 -0.080 0.000 1.068 93 M CB 1.858 34.473 32.600 0.025 0.000 1.602 93 M HN -0.137 nan 8.290 nan 0.000 0.457 94 T N -1.122 113.371 114.554 -0.101 0.000 2.748 94 T HA 0.240 4.591 4.350 0.001 0.000 0.304 94 T C 1.170 175.852 174.700 -0.029 0.000 1.041 94 T CA -0.477 61.582 62.100 -0.068 0.000 1.033 94 T CB 0.614 69.438 68.868 -0.074 0.000 0.995 94 T HN 0.600 nan 8.240 nan 0.000 0.536 95 I N 0.351 120.912 120.570 -0.014 0.000 2.286 95 I HA -0.130 4.041 4.170 0.001 0.000 0.248 95 I C 2.949 179.076 176.117 0.018 0.000 1.115 95 I CA 1.460 62.766 61.300 0.009 0.000 1.392 95 I CB -0.371 37.636 38.000 0.011 0.000 1.065 95 I HN 0.804 nan 8.210 nan 0.000 0.418 96 E N 1.445 121.650 120.200 0.008 0.000 2.047 96 E HA -0.226 4.125 4.350 0.001 0.000 0.191 96 E C 1.910 178.533 176.600 0.038 0.000 0.987 96 E CA 1.457 57.869 56.400 0.020 0.000 0.799 96 E CB 0.025 29.730 29.700 0.010 0.000 0.752 96 E HN 0.532 nan 8.360 nan 0.000 0.449 97 E N 0.945 121.161 120.200 0.028 0.000 2.077 97 E HA -0.173 4.178 4.350 0.001 0.000 0.193 97 E C 2.177 178.848 176.600 0.118 0.000 0.989 97 E CA 0.718 57.170 56.400 0.087 0.000 0.800 97 E CB -0.225 29.476 29.700 0.001 0.000 0.746 97 E HN 0.202 nan 8.360 nan 0.000 0.452 98 L N 1.304 122.574 121.223 0.079 0.000 2.042 98 L HA -0.170 4.170 4.340 0.001 0.000 0.210 98 L C 2.204 179.112 176.870 0.063 0.000 1.076 98 L CA 2.535 57.419 54.840 0.074 0.000 0.749 98 L CB -0.824 41.272 42.059 0.062 0.000 0.893 98 L HN 0.149 nan 8.230 nan 0.000 0.432 99 S N -1.368 114.367 115.700 0.057 0.000 2.503 99 S HA 0.019 4.490 4.470 0.001 0.000 0.215 99 S C 1.249 175.883 174.600 0.057 0.000 1.003 99 S CA -0.440 57.792 58.200 0.053 0.000 0.910 99 S CB -0.119 63.108 63.200 0.045 0.000 0.790 99 S HN 0.399 nan 8.310 nan 0.000 0.514 100 R N 2.105 122.644 120.500 0.066 0.000 2.638 100 R HA 0.013 4.353 4.340 0.001 0.000 0.268 100 R C -0.975 175.372 176.300 0.078 0.000 1.006 100 R CA 0.354 56.500 56.100 0.076 0.000 1.088 100 R CB 0.115 30.470 30.300 0.092 0.000 0.950 100 R HN 0.304 nan 8.270 nan 0.000 0.419 101 D N 3.831 124.269 120.400 0.064 0.000 2.304 101 D HA 0.186 4.827 4.640 0.001 0.000 0.247 101 D C -0.347 175.955 176.300 0.004 0.000 1.089 101 D CA 0.392 54.372 54.000 -0.033 0.000 0.910 101 D CB 0.802 41.572 40.800 -0.050 0.000 1.199 101 D HN 0.486 nan 8.370 nan 0.000 0.426 102 W N 1.316 122.293 121.300 -0.538 0.000 3.213 102 W HA 0.566 5.226 4.660 0.000 0.000 0.318 102 W C -2.467 173.611 176.519 -0.735 0.000 1.248 102 W CA -1.137 55.962 57.345 -0.411 0.000 1.187 102 W CB -0.022 29.320 29.460 -0.198 0.000 1.403 102 W HN 0.173 nan 8.180 nan 0.000 0.556 103 F N 2.141 121.916 119.950 -0.292 0.000 2.576 103 F HA 0.559 5.086 4.527 0.000 0.000 0.313 103 F C 0.282 175.812 175.800 -0.451 0.000 1.078 103 F CA -1.385 56.315 58.000 -0.499 0.000 0.921 103 F CB 2.391 41.254 39.000 -0.228 0.000 1.232 103 F HN -0.016 nan 8.300 nan 0.000 0.459 104 M N 3.005 122.395 119.600 -0.349 0.000 2.108 104 M HA 0.197 4.678 4.480 0.001 0.000 0.354 104 M C 0.749 177.023 176.300 -0.044 0.000 1.229 104 M CA -0.615 54.570 55.300 -0.191 0.000 1.081 104 M CB 1.208 33.665 32.600 -0.238 0.000 1.606 104 M HN 0.686 nan 8.290 nan 0.000 0.467 105 L N 3.787 125.020 121.223 0.017 0.000 2.131 105 L HA 0.035 4.376 4.340 0.001 0.000 0.210 105 L C 0.607 177.480 176.870 0.005 0.000 1.092 105 L CA 1.940 56.790 54.840 0.017 0.000 0.759 105 L CB -0.032 42.050 42.059 0.037 0.000 0.903 105 L HN 0.708 nan 8.230 nan 0.000 0.435 106 M N 0.538 120.144 119.600 0.010 0.000 1.949 106 M HA 0.324 4.804 4.480 0.001 0.000 0.234 106 M C -2.483 173.818 176.300 0.002 0.000 0.855 106 M CA -1.814 53.492 55.300 0.009 0.000 0.800 106 M CB 1.428 34.044 32.600 0.026 0.000 1.697 106 M HN -0.193 nan 8.290 nan 0.000 0.357 107 P HA 0.099 nan 4.420 nan 0.000 0.267 107 P C -1.406 175.887 177.300 -0.012 0.000 1.205 107 P CA 0.133 63.214 63.100 -0.033 0.000 0.765 107 P CB 0.580 32.246 31.700 -0.056 0.000 0.828 108 K N 3.053 123.453 120.400 -0.000 0.000 2.578 108 K HA 0.317 4.637 4.320 0.001 0.000 0.250 108 K C -0.984 175.618 176.600 0.003 0.000 0.955 108 K CA -0.477 55.809 56.287 -0.000 0.000 0.825 108 K CB 1.299 33.801 32.500 0.004 0.000 1.151 108 K HN 0.396 nan 8.250 nan 0.000 0.432 109 Q N 2.849 122.645 119.800 -0.007 0.000 2.389 109 Q HA 0.411 4.752 4.340 0.001 0.000 0.277 109 Q C -1.575 174.418 176.000 -0.011 0.000 1.082 109 Q CA -1.040 54.760 55.803 -0.004 0.000 0.810 109 Q CB 3.177 31.911 28.738 -0.007 0.000 1.374 109 Q HN 0.398 nan 8.270 nan 0.000 0.422 110 K N 1.007 121.398 120.400 -0.014 0.000 2.502 110 K HA 0.528 4.849 4.320 0.001 0.000 0.257 110 K C -1.583 175.001 176.600 -0.027 0.000 0.938 110 K CA -0.619 55.655 56.287 -0.021 0.000 0.819 110 K CB 2.221 34.704 32.500 -0.030 0.000 1.333 110 K HN 0.407 nan 8.250 nan 0.000 0.434 111 V N 3.110 123.009 119.914 -0.025 0.000 2.364 111 V HA 0.211 4.331 4.120 0.001 0.000 0.272 111 V C -0.581 175.475 176.094 -0.062 0.000 1.036 111 V CA -0.389 61.886 62.300 -0.041 0.000 0.880 111 V CB 1.048 32.864 31.823 -0.011 0.000 0.991 111 V HN 0.749 nan 8.190 nan 0.000 0.460 112 E N 4.610 124.752 120.200 -0.096 0.000 2.121 112 E HA 0.565 4.916 4.350 0.001 0.000 0.255 112 E C 0.688 177.191 176.600 -0.160 0.000 0.906 112 E CA 0.671 57.011 56.400 -0.100 0.000 0.745 112 E CB 0.742 30.391 29.700 -0.085 0.000 1.155 112 E HN 0.865 nan 8.360 nan 0.000 0.424 113 G N 5.613 114.312 108.800 -0.169 0.000 2.622 113 G HA2 -0.300 3.661 3.960 0.001 0.000 0.307 113 G HA3 -0.300 3.661 3.960 0.001 0.000 0.307 113 G C -1.506 173.011 174.900 -0.638 0.000 1.226 113 G CA 0.093 45.032 45.100 -0.269 0.000 0.997 113 G HN 0.607 nan 8.290 nan 0.000 0.551 114 P HA 0.372 nan 4.420 nan 0.000 0.256 114 P C 0.168 177.200 177.300 -0.446 0.000 1.384 114 P CA 0.353 62.830 63.100 -1.038 0.000 0.879 114 P CB -0.085 31.317 31.700 -0.496 0.000 1.403 115 L N -0.515 120.511 121.223 -0.328 0.000 2.341 115 L HA 0.553 4.893 4.340 0.001 0.000 0.267 115 L C -0.155 176.628 176.870 -0.145 0.000 1.009 115 L CA -1.110 53.607 54.840 -0.204 0.000 0.819 115 L CB 2.464 44.395 42.059 -0.213 0.000 1.323 115 L HN -0.123 nan 8.230 nan 0.000 0.425 116 C N 3.416 122.662 119.300 -0.091 0.000 2.379 116 C HA 0.717 5.177 4.460 0.001 0.000 0.323 116 C C -0.371 174.593 174.990 -0.042 0.000 1.262 116 C CA -0.487 58.501 59.018 -0.050 0.000 1.581 116 C CB 0.170 27.902 27.740 -0.013 0.000 2.221 116 C HN 0.656 nan 8.230 nan 0.000 0.497 117 I N 6.123 126.673 120.570 -0.033 0.000 2.389 117 I HA 0.520 4.691 4.170 0.001 0.000 0.288 117 I C 0.030 176.153 176.117 0.010 0.000 0.999 117 I CA -0.274 61.009 61.300 -0.027 0.000 1.129 117 I CB 1.085 39.056 38.000 -0.048 0.000 1.288 117 I HN 0.581 nan 8.210 nan 0.000 0.444 118 R N 6.907 127.440 120.500 0.055 0.000 2.562 118 R HA 0.794 5.135 4.340 0.001 0.000 0.298 118 R C -1.091 175.309 176.300 0.168 0.000 0.961 118 R CA -0.782 55.392 56.100 0.123 0.000 0.881 118 R CB 2.416 32.853 30.300 0.230 0.000 1.159 118 R HN 0.529 nan 8.270 nan 0.000 0.450 119 I N 1.082 121.738 120.570 0.144 0.000 2.619 119 I HA 0.130 4.301 4.170 0.001 0.000 0.292 119 I C -0.896 175.313 176.117 0.153 0.000 1.100 119 I CA -0.916 60.471 61.300 0.145 0.000 1.043 119 I CB 2.530 40.569 38.000 0.065 0.000 1.239 119 I HN 0.456 nan 8.210 nan 0.000 0.420 120 D N 5.146 125.669 120.400 0.205 0.000 2.365 120 D HA 0.121 4.762 4.640 0.001 0.000 0.237 120 D C 0.743 177.102 176.300 0.098 0.000 1.190 120 D CA 0.163 54.250 54.000 0.146 0.000 0.867 120 D CB 1.123 42.051 40.800 0.213 0.000 1.050 120 D HN 0.469 nan 8.370 nan 0.000 0.491 121 Q N 2.277 122.120 119.800 0.071 0.000 2.508 121 Q HA -0.105 4.235 4.340 0.001 0.000 0.214 121 Q C 1.459 177.499 176.000 0.068 0.000 0.979 121 Q CA 0.861 56.706 55.803 0.071 0.000 0.911 121 Q CB 0.215 28.988 28.738 0.059 0.000 0.969 121 Q HN 0.575 nan 8.270 nan 0.000 0.504 122 A N 0.187 123.045 122.820 0.063 0.000 2.169 122 A HA 0.031 4.352 4.320 0.001 0.000 0.212 122 A C 0.711 178.327 177.584 0.053 0.000 1.153 122 A CA 0.155 52.224 52.037 0.053 0.000 0.756 122 A CB 0.300 19.330 19.000 0.049 0.000 0.813 122 A HN 0.138 nan 8.150 nan 0.000 0.471 123 I N 1.600 122.207 120.570 0.061 0.000 2.371 123 I HA 0.410 4.581 4.170 0.001 0.000 0.290 123 I C 0.160 176.302 176.117 0.041 0.000 1.028 123 I CA 0.249 61.581 61.300 0.052 0.000 1.345 123 I CB 0.204 38.239 38.000 0.058 0.000 1.407 123 I HN 0.508 nan 8.210 nan 0.000 0.501 124 M N 3.980 123.598 119.600 0.029 0.000 2.578 124 M HA 0.468 4.949 4.480 0.001 0.000 0.276 124 M C -0.841 175.466 176.300 0.011 0.000 1.245 124 M CA -0.597 54.714 55.300 0.018 0.000 0.871 124 M CB 2.776 35.383 32.600 0.011 0.000 1.722 124 M HN 0.448 nan 8.290 nan 0.000 0.473 125 D N 0.466 120.868 120.400 0.004 0.000 2.772 125 D HA -0.106 4.535 4.640 0.001 0.000 0.233 125 D C -0.843 175.462 176.300 0.007 0.000 1.143 125 D CA 1.083 55.084 54.000 0.002 0.000 0.700 125 D CB -0.524 40.276 40.800 0.000 0.000 1.076 125 D HN 0.551 nan 8.370 nan 0.000 0.430 126 K N 0.507 120.913 120.400 0.009 0.000 2.281 126 K HA 0.382 4.702 4.320 0.001 0.000 0.242 126 K C 0.295 176.901 176.600 0.010 0.000 0.971 126 K CA -0.783 55.511 56.287 0.012 0.000 0.834 126 K CB 1.196 33.706 32.500 0.015 0.000 1.181 126 K HN -0.097 nan 8.250 nan 0.000 0.435 127 N N 1.775 120.482 118.700 0.012 0.000 2.444 127 N HA 0.349 5.090 4.740 0.001 0.000 0.271 127 N C -0.338 175.181 175.510 0.015 0.000 1.069 127 N CA -0.111 52.946 53.050 0.012 0.000 0.965 127 N CB 0.855 39.349 38.487 0.012 0.000 1.092 127 N HN 0.385 nan 8.380 nan 0.000 0.476 128 I N 1.736 122.311 120.570 0.009 0.000 2.509 128 I HA 0.342 4.513 4.170 0.001 0.000 0.293 128 I C -0.384 175.739 176.117 0.010 0.000 1.020 128 I CA -0.887 60.418 61.300 0.008 0.000 1.088 128 I CB 1.998 39.987 38.000 -0.018 0.000 1.267 128 I HN 0.218 nan 8.210 nan 0.000 0.430 129 M N 7.232 126.856 119.600 0.040 0.000 2.243 129 M HA 0.484 4.964 4.480 0.001 0.000 0.324 129 M C -1.533 174.804 176.300 0.060 0.000 1.031 129 M CA -0.266 55.060 55.300 0.044 0.000 0.949 129 M CB 1.243 33.877 32.600 0.057 0.000 1.615 129 M HN 0.350 nan 8.290 nan 0.000 0.430 130 L N 5.381 126.600 121.223 -0.007 0.000 2.319 130 L HA 0.431 4.772 4.340 0.001 0.000 0.280 130 L C -0.124 176.768 176.870 0.038 0.000 1.099 130 L CA -0.266 54.554 54.840 -0.034 0.000 0.828 130 L CB 0.403 42.378 42.059 -0.141 0.000 1.150 130 L HN 0.676 nan 8.230 nan 0.000 0.442 131 K N 2.688 123.163 120.400 0.124 0.000 2.316 131 K HA 0.833 5.153 4.320 0.001 0.000 0.251 131 K C -0.939 175.748 176.600 0.144 0.000 0.934 131 K CA -0.560 55.819 56.287 0.154 0.000 0.802 131 K CB 2.622 35.247 32.500 0.208 0.000 1.171 131 K HN 0.685 nan 8.250 nan 0.000 0.426 132 A N 2.309 125.235 122.820 0.177 0.000 2.469 132 A HA 0.623 4.944 4.320 0.001 0.000 0.299 132 A C -1.360 176.407 177.584 0.305 0.000 1.098 132 A CA -0.906 51.269 52.037 0.230 0.000 0.737 132 A CB 1.172 20.286 19.000 0.189 0.000 1.312 132 A HN 0.663 nan 8.150 nan 0.000 0.414 133 N N 0.549 119.404 118.700 0.258 0.000 2.392 133 N HA 0.805 5.546 4.740 0.001 0.000 0.283 133 N C -1.097 174.620 175.510 0.346 0.000 1.003 133 N CA -0.025 53.098 53.050 0.122 0.000 0.892 133 N CB 1.019 39.558 38.487 0.087 0.000 1.193 133 N HN 0.604 nan 8.380 nan 0.000 0.487 134 F N -1.621 118.384 119.950 0.091 0.000 2.741 134 F HA 0.609 5.137 4.527 0.001 0.000 0.311 134 F C -0.446 175.487 175.800 0.222 0.000 1.149 134 F CA -1.363 56.743 58.000 0.176 0.000 0.930 134 F CB 0.747 39.802 39.000 0.091 0.000 1.312 134 F HN 0.228 nan 8.300 nan 0.000 0.450 135 S N 1.422 117.323 115.700 0.336 0.000 2.489 135 S HA 0.798 5.268 4.470 0.001 0.000 0.291 135 S C -0.712 173.953 174.600 0.108 0.000 1.151 135 S CA -0.151 58.145 58.200 0.160 0.000 1.082 135 S CB 1.349 64.594 63.200 0.075 0.000 1.019 135 S HN 1.709 nan 8.310 nan 0.000 0.492 136 V N 1.018 120.882 119.914 -0.084 0.000 2.715 136 V HA 0.904 5.025 4.120 0.001 0.000 0.310 136 V C -0.789 175.200 176.094 -0.174 0.000 1.054 136 V CA -0.927 61.277 62.300 -0.160 0.000 0.928 136 V CB 1.246 32.745 31.823 -0.539 0.000 1.007 136 V HN 0.960 nan 8.190 nan 0.000 0.437 137 I N 3.979 124.466 120.570 -0.138 0.000 2.607 137 I HA 0.688 4.859 4.170 0.001 0.000 0.290 137 I C -0.360 175.678 176.117 -0.132 0.000 1.129 137 I CA -0.655 60.481 61.300 -0.273 0.000 1.042 137 I CB 1.541 39.349 38.000 -0.320 0.000 1.242 137 I HN 0.796 nan 8.210 nan 0.000 0.421 138 F N 5.744 125.706 119.950 0.021 0.000 3.027 138 F HA -0.257 4.270 4.527 0.001 0.000 0.276 138 F C 0.946 176.795 175.800 0.082 0.000 0.967 138 F CA 0.922 58.950 58.000 0.046 0.000 0.929 138 F CB -1.497 37.527 39.000 0.040 0.000 0.873 138 F HN 0.739 nan 8.300 nan 0.000 0.787 139 D N -0.705 119.818 120.400 0.205 0.000 3.012 139 D HA -0.217 4.423 4.640 0.001 0.000 0.222 139 D C -0.107 176.411 176.300 0.363 0.000 1.167 139 D CA 1.188 55.375 54.000 0.312 0.000 0.854 139 D CB -0.062 40.924 40.800 0.310 0.000 1.107 139 D HN 0.313 nan 8.370 nan 0.000 0.421 140 R N 0.049 120.685 120.500 0.227 0.000 2.673 140 R HA 0.479 4.819 4.340 0.001 0.000 0.281 140 R C -0.346 176.043 176.300 0.148 0.000 0.991 140 R CA -1.056 55.185 56.100 0.235 0.000 0.896 140 R CB 1.042 31.458 30.300 0.193 0.000 1.201 140 R HN 0.226 nan 8.270 nan 0.000 0.457 141 L N 1.730 123.069 121.223 0.192 0.000 2.578 141 L HA -0.064 4.277 4.340 0.001 0.000 0.279 141 L C 1.087 178.038 176.870 0.135 0.000 1.227 141 L CA 0.851 55.796 54.840 0.175 0.000 0.900 141 L CB 0.479 42.567 42.059 0.047 0.000 1.144 141 L HN 0.784 nan 8.230 nan 0.000 0.496 142 E N 1.526 121.807 120.200 0.135 0.000 2.354 142 E HA 0.144 4.495 4.350 0.001 0.000 0.203 142 E C -0.527 176.135 176.600 0.103 0.000 0.841 142 E CA 0.129 56.587 56.400 0.096 0.000 1.046 142 E CB 0.755 30.486 29.700 0.051 0.000 1.040 142 E HN 0.727 nan 8.360 nan 0.000 0.504 143 T N 1.335 115.979 114.554 0.151 0.000 2.937 143 T HA 0.343 4.693 4.350 0.001 0.000 0.297 143 T C -1.185 173.723 174.700 0.346 0.000 0.991 143 T CA -0.604 61.606 62.100 0.184 0.000 0.990 143 T CB 1.727 70.615 68.868 0.035 0.000 0.991 143 T HN 0.061 nan 8.240 nan 0.000 0.440 144 L N 5.142 126.679 121.223 0.524 0.000 2.290 144 L HA 0.395 4.736 4.340 0.001 0.000 0.284 144 L C 0.587 177.621 176.870 0.273 0.000 1.078 144 L CA -0.188 54.831 54.840 0.297 0.000 0.815 144 L CB 0.040 42.115 42.059 0.027 0.000 1.162 144 L HN 0.537 nan 8.230 nan 0.000 0.435 145 I N 4.566 125.288 120.570 0.255 0.000 2.368 145 I HA 0.164 4.335 4.170 0.001 0.000 0.238 145 I C 0.282 176.479 176.117 0.133 0.000 1.076 145 I CA 0.715 62.131 61.300 0.194 0.000 1.397 145 I CB -0.758 37.379 38.000 0.227 0.000 1.141 145 I HN 0.526 nan 8.210 nan 0.000 0.430 146 L N -0.417 120.883 121.223 0.128 0.000 2.506 146 L HA 0.555 4.895 4.340 0.001 0.000 0.257 146 L C -1.481 175.420 176.870 0.052 0.000 0.964 146 L CA -0.353 54.526 54.840 0.065 0.000 0.836 146 L CB 2.319 44.413 42.059 0.059 0.000 1.384 146 L HN 0.041 nan 8.230 nan 0.000 0.410 147 L N 3.930 125.141 121.223 -0.020 0.000 2.385 147 L HA 0.739 5.079 4.340 0.001 0.000 0.273 147 L C -1.127 175.656 176.870 -0.146 0.000 0.990 147 L CA -0.327 54.481 54.840 -0.052 0.000 0.821 147 L CB 1.415 43.416 42.059 -0.096 0.000 1.279 147 L HN 0.728 nan 8.230 nan 0.000 0.412 148 R N 3.353 123.740 120.500 -0.188 0.000 2.837 148 R HA 0.808 5.148 4.340 0.001 0.000 0.271 148 R C -1.224 174.730 176.300 -0.577 0.000 0.993 148 R CA -0.886 54.915 56.100 -0.499 0.000 0.931 148 R CB 2.162 32.013 30.300 -0.750 0.000 1.206 148 R HN 0.687 nan 8.270 nan 0.000 0.474 149 A N 2.408 124.790 122.820 -0.729 0.000 2.271 149 A HA 0.669 4.990 4.320 0.001 0.000 0.317 149 A C -1.151 176.044 177.584 -0.649 0.000 1.245 149 A CA -0.396 51.345 52.037 -0.493 0.000 0.857 149 A CB 0.236 19.043 19.000 -0.321 0.000 1.175 149 A HN 0.538 nan 8.150 nan 0.000 0.512 150 F N 1.597 121.460 119.950 -0.146 0.000 2.482 150 F HA 0.449 4.976 4.527 0.001 0.000 0.331 150 F C 1.311 177.065 175.800 -0.077 0.000 1.115 150 F CA -0.263 57.666 58.000 -0.118 0.000 0.955 150 F CB 2.280 41.220 39.000 -0.100 0.000 1.136 150 F HN 0.702 nan 8.300 nan 0.000 0.452 151 T N -1.554 113.060 114.554 0.101 0.000 2.698 151 T HA 0.123 4.474 4.350 0.001 0.000 0.295 151 T C 1.025 175.771 174.700 0.076 0.000 1.007 151 T CA -0.446 61.693 62.100 0.065 0.000 0.980 151 T CB 0.703 69.599 68.868 0.047 0.000 1.036 151 T HN 0.728 nan 8.240 nan 0.000 0.526 152 E N 0.146 120.373 120.200 0.044 0.000 2.204 152 E HA -0.113 4.237 4.350 0.001 0.000 0.194 152 E C 1.808 178.422 176.600 0.024 0.000 0.989 152 E CA 1.018 57.435 56.400 0.028 0.000 0.824 152 E CB -0.029 29.681 29.700 0.017 0.000 0.756 152 E HN 0.677 nan 8.360 nan 0.000 0.477 153 E N -0.845 119.375 120.200 0.034 0.000 2.502 153 E HA 0.051 4.401 4.350 0.001 0.000 0.194 153 E C 0.920 177.545 176.600 0.042 0.000 1.062 153 E CA 0.573 56.992 56.400 0.031 0.000 0.867 153 E CB 0.581 30.302 29.700 0.035 0.000 0.888 153 E HN 0.335 nan 8.360 nan 0.000 0.510 154 G N -0.205 108.637 108.800 0.070 0.000 2.141 154 G HA2 -0.246 3.714 3.960 0.001 0.000 0.231 154 G HA3 -0.246 3.714 3.960 0.001 0.000 0.231 154 G C 0.351 175.382 174.900 0.218 0.000 0.984 154 G CA -0.088 45.075 45.100 0.104 0.000 0.660 154 G HN 0.505 nan 8.290 nan 0.000 0.525 155 A N -0.095 122.820 122.820 0.158 0.000 2.388 155 A HA 0.732 5.052 4.320 0.001 0.000 0.257 155 A C 0.569 178.172 177.584 0.032 0.000 1.095 155 A CA -0.194 51.915 52.037 0.119 0.000 0.791 155 A CB 0.385 19.437 19.000 0.086 0.000 1.029 155 A HN 0.755 nan 8.150 nan 0.000 0.489 156 I N 2.425 122.924 120.570 -0.118 0.000 2.441 156 I HA 0.223 4.393 4.170 0.001 0.000 0.287 156 I C 1.005 176.850 176.117 -0.454 0.000 1.049 156 I CA 0.055 61.006 61.300 -0.581 0.000 1.381 156 I CB 1.467 38.952 38.000 -0.860 0.000 1.409 156 I HN 0.565 nan 8.210 nan 0.000 0.523 157 V N 2.104 121.696 119.914 -0.536 0.000 3.398 157 V HA 0.640 4.760 4.120 0.001 0.000 0.298 157 V C 0.381 176.330 176.094 -0.242 0.000 1.496 157 V CA 0.208 62.388 62.300 -0.200 0.000 1.044 157 V CB 0.167 31.952 31.823 -0.063 0.000 0.880 157 V HN 0.794 nan 8.190 nan 0.000 0.443 158 G N -0.170 108.254 108.800 -0.628 0.000 2.646 158 G HA2 0.645 4.605 3.960 0.001 0.000 0.291 158 G HA3 0.645 4.605 3.960 0.001 0.000 0.291 158 G C -1.971 172.612 174.900 -0.528 0.000 1.445 158 G CA -0.135 44.743 45.100 -0.370 0.000 0.814 158 G HN 0.401 nan 8.290 nan 0.000 0.495 159 E N -0.402 119.662 120.200 -0.227 0.000 2.378 159 E HA 0.486 4.836 4.350 0.001 0.000 0.283 159 E C -1.722 174.827 176.600 -0.084 0.000 0.979 159 E CA -0.731 55.552 56.400 -0.195 0.000 0.795 159 E CB 2.221 31.850 29.700 -0.119 0.000 1.221 159 E HN 0.445 nan 8.360 nan 0.000 0.428 160 I N 2.925 123.432 120.570 -0.105 0.000 2.465 160 I HA 0.416 4.587 4.170 0.001 0.000 0.291 160 I C -0.604 175.470 176.117 -0.071 0.000 1.014 160 I CA -0.580 60.666 61.300 -0.091 0.000 1.093 160 I CB 1.926 39.846 38.000 -0.132 0.000 1.267 160 I HN 0.558 nan 8.210 nan 0.000 0.431 161 S N 5.406 121.074 115.700 -0.053 0.000 2.564 161 S HA 0.686 5.157 4.470 0.001 0.000 0.274 161 S C -3.042 171.535 174.600 -0.038 0.000 1.124 161 S CA -1.724 56.460 58.200 -0.028 0.000 0.869 161 S CB 2.080 65.291 63.200 0.018 0.000 1.105 161 S HN 0.179 nan 8.310 nan 0.000 0.472 162 P HA 0.279 nan 4.420 nan 0.000 0.268 162 P C -0.914 176.426 177.300 0.066 0.000 1.205 162 P CA -0.342 62.781 63.100 0.039 0.000 0.771 162 P CB 0.258 32.050 31.700 0.153 0.000 0.858 163 L N 6.029 127.302 121.223 0.082 0.000 2.281 163 L HA 0.195 4.536 4.340 0.001 0.000 0.285 163 L C -0.916 176.085 176.870 0.218 0.000 1.074 163 L CA -1.604 53.328 54.840 0.154 0.000 0.817 163 L CB 0.863 43.049 42.059 0.211 0.000 1.168 163 L HN 0.349 nan 8.230 nan 0.000 0.434 164 P HA -0.220 nan 4.420 nan 0.000 0.217 164 P C 1.219 178.585 177.300 0.109 0.000 1.151 164 P CA 1.349 64.516 63.100 0.111 0.000 0.849 164 P CB 0.114 31.858 31.700 0.073 0.000 0.787 165 S N -2.623 113.150 115.700 0.122 0.000 2.603 165 S HA 0.070 4.540 4.470 0.001 0.000 0.220 165 S C 0.401 174.933 174.600 -0.114 0.000 0.967 165 S CA -0.411 57.782 58.200 -0.012 0.000 0.920 165 S CB -0.989 62.160 63.200 -0.084 0.000 0.773 165 S HN -0.082 nan 8.310 nan 0.000 0.529 166 F N 1.921 121.889 119.950 0.030 0.000 2.425 166 F HA 0.477 5.005 4.527 0.001 0.000 0.331 166 F C -1.406 174.413 175.800 0.031 0.000 1.085 166 F CA -2.294 55.727 58.000 0.034 0.000 1.028 166 F CB 1.164 40.194 39.000 0.050 0.000 1.177 166 F HN -0.068 nan 8.300 nan 0.000 0.487 167 P HA 0.138 nan 4.420 nan 0.000 0.225 167 P C 0.225 177.577 177.300 0.086 0.000 1.148 167 P CA 0.876 64.032 63.100 0.094 0.000 0.779 167 P CB 0.196 31.936 31.700 0.068 0.000 0.780 168 G N -1.478 107.403 108.800 0.136 0.000 2.352 168 G HA2 0.298 4.259 3.960 0.001 0.000 0.283 168 G HA3 0.298 4.259 3.960 0.001 0.000 0.283 168 G C -1.782 173.167 174.900 0.081 0.000 1.308 168 G CA -0.621 44.496 45.100 0.029 0.000 0.892 168 G HN 0.366 nan 8.290 nan 0.000 0.504 169 H N -2.077 117.018 119.070 0.042 0.000 2.960 169 H HA 0.828 5.385 4.556 0.001 0.000 0.323 169 H C -0.403 174.938 175.328 0.023 0.000 1.326 169 H CA -0.082 55.975 56.048 0.015 0.000 1.124 169 H CB 1.415 31.168 29.762 -0.015 0.000 1.853 169 H HN 1.119 nan 8.280 nan 0.000 0.536 170 T N -2.287 112.391 114.554 0.206 0.000 2.905 170 T HA 0.350 4.701 4.350 0.001 0.000 0.283 170 T C 1.157 175.960 174.700 0.173 0.000 1.031 170 T CA -0.739 61.446 62.100 0.142 0.000 1.002 170 T CB 1.552 70.472 68.868 0.087 0.000 1.200 170 T HN 0.668 nan 8.240 nan 0.000 0.560 171 I N 0.461 121.104 120.570 0.121 0.000 2.394 171 I HA -0.097 4.073 4.170 0.001 0.000 0.251 171 I C 2.075 178.241 176.117 0.081 0.000 1.136 171 I CA 1.520 62.881 61.300 0.102 0.000 1.425 171 I CB -0.140 37.917 38.000 0.094 0.000 1.079 171 I HN 0.750 nan 8.210 nan 0.000 0.425 172 E N 1.018 121.262 120.200 0.073 0.000 2.077 172 E HA -0.233 4.118 4.350 0.001 0.000 0.193 172 E C 1.802 178.432 176.600 0.049 0.000 0.989 172 E CA 1.543 57.979 56.400 0.061 0.000 0.800 172 E CB -0.305 29.424 29.700 0.048 0.000 0.746 172 E HN 0.493 nan 8.360 nan 0.000 0.452 173 D N 0.232 120.657 120.400 0.041 0.000 2.116 173 D HA -0.146 4.494 4.640 0.001 0.000 0.193 173 D C 2.053 178.330 176.300 -0.038 0.000 0.998 173 D CA 1.196 55.195 54.000 -0.001 0.000 0.836 173 D CB -0.295 40.508 40.800 0.005 0.000 0.951 173 D HN 0.056 nan 8.370 nan 0.000 0.449 174 V N 1.165 121.057 119.914 -0.036 0.000 2.343 174 V HA -0.242 3.878 4.120 0.001 0.000 0.247 174 V C 2.333 178.401 176.094 -0.043 0.000 1.051 174 V CA 1.646 63.892 62.300 -0.090 0.000 1.036 174 V CB -0.390 31.382 31.823 -0.085 0.000 0.654 174 V HN 0.170 nan 8.190 nan 0.000 0.451 175 K N 0.113 120.550 120.400 0.061 0.000 2.057 175 K HA -0.139 4.182 4.320 0.001 0.000 0.206 175 K C 2.106 178.831 176.600 0.208 0.000 1.050 175 K CA 1.499 57.919 56.287 0.221 0.000 0.935 175 K CB -0.338 32.337 32.500 0.293 0.000 0.715 175 K HN 0.374 nan 8.250 nan 0.000 0.439 176 N N 1.204 119.969 118.700 0.108 0.000 2.061 176 N HA -0.195 4.546 4.740 0.001 0.000 0.193 176 N C 1.735 177.255 175.510 0.016 0.000 1.030 176 N CA 1.748 54.840 53.050 0.068 0.000 0.856 176 N CB -0.487 38.014 38.487 0.023 0.000 1.023 176 N HN 0.231 nan 8.380 nan 0.000 0.424 177 A N 0.701 123.495 122.820 -0.044 0.000 1.930 177 A HA -0.025 4.296 4.320 0.001 0.000 0.217 177 A C 2.358 179.863 177.584 -0.131 0.000 1.175 177 A CA 0.831 52.814 52.037 -0.090 0.000 0.627 177 A CB -0.596 18.328 19.000 -0.127 0.000 0.815 177 A HN 0.244 nan 8.150 nan 0.000 0.443 178 I N -0.321 120.133 120.570 -0.193 0.000 2.226 178 I HA -0.196 3.974 4.170 0.001 0.000 0.245 178 I C 2.689 178.581 176.117 -0.374 0.000 1.100 178 I CA 1.082 62.141 61.300 -0.402 0.000 1.374 178 I CB -0.556 37.009 38.000 -0.726 0.000 1.057 178 I HN 0.399 nan 8.210 nan 0.000 0.413 179 G N 0.403 109.135 108.800 -0.112 0.000 2.440 179 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 179 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 179 G C 1.708 176.631 174.900 0.039 0.000 1.154 179 G CA 0.881 46.067 45.100 0.144 0.000 0.767 179 G HN 0.245 nan 8.290 nan 0.000 0.552 180 V N 0.616 120.529 119.914 -0.003 0.000 2.358 180 V HA -0.107 4.013 4.120 0.001 0.000 0.246 180 V C 2.658 178.729 176.094 -0.038 0.000 1.047 180 V CA 1.613 63.904 62.300 -0.016 0.000 1.035 180 V CB -0.342 31.464 31.823 -0.028 0.000 0.658 180 V HN 0.368 nan 8.190 nan 0.000 0.452 181 L N -0.032 121.144 121.223 -0.078 0.000 2.056 181 L HA -0.094 4.247 4.340 0.001 0.000 0.207 181 L C 2.141 178.967 176.870 -0.074 0.000 1.078 181 L CA 1.826 56.614 54.840 -0.087 0.000 0.749 181 L CB -0.506 41.473 42.059 -0.134 0.000 0.901 181 L HN 0.221 nan 8.230 nan 0.000 0.433 182 I N -0.402 120.112 120.570 -0.092 0.000 2.179 182 I HA -0.225 3.945 4.170 0.001 0.000 0.242 182 I C 2.492 178.616 176.117 0.011 0.000 1.088 182 I CA 1.334 62.603 61.300 -0.051 0.000 1.357 182 I CB -1.161 36.813 38.000 -0.043 0.000 1.051 182 I HN 0.429 nan 8.210 nan 0.000 0.409 183 G N 0.532 109.349 108.800 0.028 0.000 2.446 183 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 183 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 183 G C 1.726 176.666 174.900 0.067 0.000 1.168 183 G CA 0.874 46.007 45.100 0.055 0.000 0.771 183 G HN 0.497 nan 8.290 nan 0.000 0.551 184 G N 0.752 109.572 108.800 0.033 0.000 2.418 184 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 184 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 184 G C 1.823 176.778 174.900 0.091 0.000 1.158 184 G CA 0.766 45.891 45.100 0.042 0.000 0.771 184 G HN 0.424 nan 8.290 nan 0.000 0.545 185 L N -0.140 121.114 121.223 0.051 0.000 2.093 185 L HA 0.006 4.347 4.340 0.001 0.000 0.208 185 L C 2.824 179.732 176.870 0.064 0.000 1.085 185 L CA 1.002 55.870 54.840 0.046 0.000 0.755 185 L CB -0.306 41.754 42.059 0.002 0.000 0.904 185 L HN 0.263 nan 8.230 nan 0.000 0.435 186 E N -0.843 119.399 120.200 0.070 0.000 2.150 186 E HA -0.251 4.099 4.350 0.001 0.000 0.193 186 E C 1.951 178.601 176.600 0.082 0.000 0.985 186 E CA 0.910 57.348 56.400 0.064 0.000 0.814 186 E CB -0.101 29.636 29.700 0.063 0.000 0.752 186 E HN 0.407 nan 8.360 nan 0.000 0.466 187 Y N 1.635 121.939 120.300 0.007 0.000 2.298 187 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 187 Y C 0.804 176.709 175.900 0.008 0.000 1.164 187 Y CA 1.533 59.638 58.100 0.008 0.000 1.229 187 Y CB -0.035 38.429 38.460 0.007 0.000 0.977 187 Y HN -0.051 nan 8.280 nan 0.000 0.538 188 N N 0.572 119.314 118.700 0.070 0.000 2.327 188 N HA 0.024 4.764 4.740 0.001 0.000 0.231 188 N C -0.812 174.685 175.510 -0.023 0.000 1.130 188 N CA 0.425 53.480 53.050 0.008 0.000 0.845 188 N CB 0.169 38.704 38.487 0.079 0.000 1.073 188 N HN 0.143 nan 8.380 nan 0.000 0.496 189 D N 0.240 120.612 120.400 -0.046 0.000 2.837 189 D HA -0.178 4.463 4.640 0.001 0.000 0.230 189 D C -0.742 175.553 176.300 -0.009 0.000 1.152 189 D CA 0.928 54.908 54.000 -0.034 0.000 0.736 189 D CB -1.215 39.558 40.800 -0.044 0.000 1.084 189 D HN 0.440 nan 8.370 nan 0.000 0.429 190 N N 0.024 118.727 118.700 0.005 0.000 2.487 190 N HA 0.301 5.042 4.740 0.001 0.000 0.292 190 N C -0.039 175.476 175.510 0.009 0.000 1.108 190 N CA 0.018 53.072 53.050 0.008 0.000 0.956 190 N CB 1.194 39.687 38.487 0.011 0.000 1.176 190 N HN -0.131 nan 8.380 nan 0.000 0.484 191 T N 0.962 115.520 114.554 0.008 0.000 2.749 191 T HA 0.380 4.731 4.350 0.001 0.000 0.287 191 T C 0.057 174.762 174.700 0.008 0.000 0.970 191 T CA -0.490 61.617 62.100 0.011 0.000 0.980 191 T CB 0.839 69.713 68.868 0.011 0.000 0.924 191 T HN 0.082 nan 8.240 nan 0.000 0.456 192 V N 5.076 124.995 119.914 0.009 0.000 2.448 192 V HA 0.572 4.692 4.120 0.001 0.000 0.295 192 V C 0.084 176.179 176.094 0.002 0.000 1.025 192 V CA -1.013 61.284 62.300 -0.005 0.000 0.859 192 V CB 1.656 33.466 31.823 -0.021 0.000 0.988 192 V HN 0.750 nan 8.190 nan 0.000 0.431 193 R N 2.347 122.844 120.500 -0.005 0.000 2.854 193 R HA 0.861 5.201 4.340 0.001 0.000 0.271 193 R C -0.968 175.316 176.300 -0.027 0.000 0.996 193 R CA -0.860 55.242 56.100 0.004 0.000 0.961 193 R CB 2.477 32.786 30.300 0.015 0.000 1.182 193 R HN 0.657 nan 8.270 nan 0.000 0.479 194 V N -1.042 118.860 119.914 -0.021 0.000 2.628 194 V HA 0.544 4.664 4.120 0.001 0.000 0.306 194 V C 0.323 176.418 176.094 0.003 0.000 1.045 194 V CA -0.915 61.351 62.300 -0.057 0.000 0.905 194 V CB 1.774 33.505 31.823 -0.155 0.000 0.997 194 V HN 0.946 nan 8.190 nan 0.000 0.436 195 S N 3.797 119.504 115.700 0.012 0.000 2.572 195 S HA 0.174 4.645 4.470 0.001 0.000 0.267 195 S C 0.994 175.627 174.600 0.055 0.000 1.361 195 S CA -0.107 58.118 58.200 0.041 0.000 1.009 195 S CB 0.512 63.753 63.200 0.069 0.000 0.888 195 S HN 0.854 nan 8.310 nan 0.000 0.553 196 K N 1.264 121.691 120.400 0.046 0.000 2.097 196 K HA -0.083 4.237 4.320 0.001 0.000 0.206 196 K C 2.488 179.113 176.600 0.043 0.000 1.049 196 K CA 1.942 58.247 56.287 0.030 0.000 0.933 196 K CB -1.873 30.633 32.500 0.010 0.000 0.717 196 K HN 0.959 nan 8.250 nan 0.000 0.442 197 T N 0.109 114.739 114.554 0.127 0.000 2.737 197 T HA -0.057 4.294 4.350 0.001 0.000 0.265 197 T C 2.249 177.160 174.700 0.353 0.000 1.038 197 T CA 0.822 63.096 62.100 0.290 0.000 1.144 197 T CB -0.610 68.537 68.868 0.464 0.000 0.866 197 T HN 0.042 nan 8.240 nan 0.000 0.434 198 L N 0.817 122.183 121.223 0.238 0.000 2.012 198 L HA -0.177 4.163 4.340 0.001 0.000 0.210 198 L C 3.304 180.235 176.870 0.101 0.000 1.073 198 L CA 1.809 56.681 54.840 0.053 0.000 0.748 198 L CB -0.656 41.370 42.059 -0.054 0.000 0.891 198 L HN 0.363 nan 8.230 nan 0.000 0.431 199 Q N -0.614 119.250 119.800 0.107 0.000 2.045 199 Q HA -0.291 4.049 4.340 0.001 0.000 0.206 199 Q C 2.356 178.383 176.000 0.045 0.000 0.991 199 Q CA 2.015 57.895 55.803 0.128 0.000 0.851 199 Q CB -0.198 28.595 28.738 0.091 0.000 0.911 199 Q HN 0.338 nan 8.270 nan 0.000 0.418 200 R N -0.466 119.993 120.500 -0.069 0.000 2.081 200 R HA -0.138 4.203 4.340 0.001 0.000 0.235 200 R C 1.392 177.545 176.300 -0.245 0.000 1.131 200 R CA 1.469 57.412 56.100 -0.263 0.000 0.960 200 R CB -0.008 29.968 30.300 -0.541 0.000 0.856 200 R HN 0.191 nan 8.270 nan 0.000 0.436 201 F N -1.300 118.727 119.950 0.128 0.000 2.749 201 F HA 0.364 4.892 4.527 0.001 0.000 0.300 201 F C 1.355 177.199 175.800 0.073 0.000 1.103 201 F CA 0.335 58.417 58.000 0.136 0.000 1.342 201 F CB 0.848 40.014 39.000 0.277 0.000 1.098 201 F HN 0.184 nan 8.300 nan 0.000 0.586 202 A N -1.682 121.254 122.820 0.193 0.000 1.748 202 A HA 0.105 4.425 4.320 0.001 0.000 0.171 202 A C 0.574 178.278 177.584 0.199 0.000 1.736 202 A CA -0.445 51.678 52.037 0.144 0.000 1.179 202 A CB -0.894 18.126 19.000 0.033 0.000 0.961 202 A HN 0.234 nan 8.150 nan 0.000 0.653 203 W N 0.000 121.278 121.300 -0.036 0.000 2.388 203 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 203 W CA 0.000 57.324 57.345 -0.036 0.000 1.226 203 W CB 0.000 29.436 29.460 -0.039 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535