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 2fop_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAW 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.735 174.700 0.058 0.000 1.109 63 T CA 0.000 62.148 62.100 0.081 0.000 1.349 63 T CB 0.000 68.960 68.868 0.153 0.000 0.612 64 S N -0.922 114.756 115.700 -0.036 0.000 2.469 64 S HA -0.073 4.400 4.470 0.006 0.000 0.238 64 S C 1.082 175.575 174.600 -0.178 0.000 0.998 64 S CA 0.702 58.819 58.200 -0.139 0.000 0.957 64 S CB -0.913 62.069 63.200 -0.363 0.000 0.764 64 S HN 0.733 nan 8.310 nan 0.000 0.514 65 W N 3.818 125.134 121.300 0.028 0.000 3.180 65 W HA 0.246 4.909 4.660 0.004 0.000 0.254 65 W C 1.162 177.699 176.519 0.031 0.000 1.318 65 W CA -0.873 56.490 57.345 0.029 0.000 1.608 65 W CB -0.047 29.418 29.460 0.009 0.000 1.124 65 W HN 0.276 nan 8.180 nan 0.000 0.694 66 R N 0.936 121.544 120.500 0.178 0.000 2.758 66 R HA -0.053 4.290 4.340 0.006 0.000 0.263 66 R C 1.005 177.361 176.300 0.092 0.000 1.010 66 R CA 1.180 57.352 56.100 0.119 0.000 1.114 66 R CB 0.245 30.591 30.300 0.077 0.000 0.985 66 R HN 0.109 nan 8.270 nan 0.000 0.439 67 S N -0.388 115.352 115.700 0.067 0.000 2.575 67 S HA 0.016 4.489 4.470 0.006 0.000 0.215 67 S C 0.026 174.594 174.600 -0.052 0.000 0.966 67 S CA 0.090 58.309 58.200 0.031 0.000 0.911 67 S CB -0.260 62.966 63.200 0.043 0.000 0.780 67 S HN 0.807 nan 8.310 nan 0.000 0.514 68 E N -0.824 119.347 120.200 -0.049 0.000 2.409 68 E HA 0.733 5.086 4.350 0.006 0.000 0.280 68 E C -1.286 175.310 176.600 -0.007 0.000 1.079 68 E CA -1.283 55.047 56.400 -0.116 0.000 0.840 68 E CB 0.952 30.596 29.700 -0.094 0.000 1.309 68 E HN 0.365 nan 8.360 nan 0.000 0.447 69 A N 0.605 123.437 122.820 0.021 0.000 2.544 69 A HA 0.682 5.005 4.320 0.006 0.000 0.291 69 A C -1.391 176.389 177.584 0.325 0.000 1.055 69 A CA -0.593 51.544 52.037 0.166 0.000 0.651 69 A CB 1.921 20.969 19.000 0.080 0.000 1.296 69 A HN 0.473 nan 8.150 nan 0.000 0.431 70 T N 1.604 116.370 114.554 0.354 0.000 2.841 70 T HA 0.700 5.054 4.350 0.006 0.000 0.285 70 T C -0.991 173.931 174.700 0.370 0.000 0.991 70 T CA -0.077 62.242 62.100 0.365 0.000 0.966 70 T CB 0.426 69.441 68.868 0.245 0.000 0.962 70 T HN 1.290 nan 8.240 nan 0.000 0.438 71 F N 0.558 120.584 119.950 0.126 0.000 2.613 71 F HA 0.825 5.355 4.527 0.005 0.000 0.314 71 F C -0.770 175.125 175.800 0.158 0.000 1.075 71 F CA -1.289 56.782 58.000 0.119 0.000 0.945 71 F CB 1.433 40.489 39.000 0.094 0.000 1.310 71 F HN 0.372 nan 8.300 nan 0.000 0.467 72 Q N 1.406 121.322 119.800 0.193 0.000 2.458 72 Q HA 0.640 4.984 4.340 0.006 0.000 0.282 72 Q C -2.130 174.058 176.000 0.314 0.000 1.106 72 Q CA -0.921 54.961 55.803 0.131 0.000 0.814 72 Q CB 3.399 32.200 28.738 0.106 0.000 1.425 72 Q HN 0.717 nan 8.270 nan 0.000 0.437 73 F N 0.376 120.385 119.950 0.100 0.000 2.573 73 F HA 0.381 4.911 4.527 0.005 0.000 0.316 73 F C -1.232 174.654 175.800 0.144 0.000 1.148 73 F CA -0.405 57.671 58.000 0.127 0.000 0.940 73 F CB 2.037 41.108 39.000 0.120 0.000 1.214 73 F HN 0.359 nan 8.300 nan 0.000 0.448 74 T N 5.949 120.311 114.554 -0.321 0.000 2.743 74 T HA 0.443 4.797 4.350 0.006 0.000 0.292 74 T C -0.566 173.818 174.700 -0.526 0.000 0.972 74 T CA -0.443 61.483 62.100 -0.289 0.000 0.967 74 T CB 0.959 69.730 68.868 -0.163 0.000 0.926 74 T HN 0.344 nan 8.240 nan 0.000 0.459 75 V N 4.949 124.708 119.914 -0.259 0.000 2.432 75 V HA 0.206 4.330 4.120 0.006 0.000 0.271 75 V C 0.638 176.743 176.094 0.017 0.000 1.046 75 V CA -0.446 61.772 62.300 -0.137 0.000 0.945 75 V CB 0.464 32.434 31.823 0.245 0.000 0.992 75 V HN 0.824 nan 8.190 nan 0.000 0.471 76 E N 3.897 124.081 120.200 -0.027 0.000 2.280 76 E HA 0.522 4.875 4.350 0.006 0.000 0.264 76 E C 0.131 176.777 176.600 0.076 0.000 1.064 76 E CA -0.827 55.584 56.400 0.019 0.000 0.900 76 E CB 0.652 30.342 29.700 -0.018 0.000 1.123 76 E HN 0.460 nan 8.360 nan 0.000 0.418 77 R N 0.547 121.094 120.500 0.079 0.000 3.502 77 R HA -0.271 4.072 4.340 0.006 0.000 0.266 77 R C 0.688 177.067 176.300 0.132 0.000 1.077 77 R CA 0.186 56.340 56.100 0.089 0.000 0.718 77 R CB -1.989 28.345 30.300 0.057 0.000 1.120 77 R HN 0.593 nan 8.270 nan 0.000 0.457 78 F N 1.740 121.708 119.950 0.030 0.000 2.063 78 F HA -0.329 4.202 4.527 0.006 0.000 0.298 78 F C 2.599 178.492 175.800 0.155 0.000 1.109 78 F CA 2.437 60.468 58.000 0.052 0.000 1.212 78 F CB -0.283 38.688 39.000 -0.048 0.000 0.973 78 F HN 0.293 nan 8.300 nan 0.000 0.480 79 S N -0.155 115.711 115.700 0.278 0.000 2.465 79 S HA -0.212 4.261 4.470 0.006 0.000 0.241 79 S C 1.803 176.556 174.600 0.255 0.000 1.000 79 S CA 1.232 59.617 58.200 0.308 0.000 0.964 79 S CB -0.683 62.658 63.200 0.236 0.000 0.763 79 S HN 0.566 nan 8.310 nan 0.000 0.512 80 R N -0.060 120.524 120.500 0.142 0.000 2.362 80 R HA 0.369 4.713 4.340 0.006 0.000 0.227 80 R C -0.152 176.171 176.300 0.039 0.000 0.905 80 R CA -0.415 55.736 56.100 0.085 0.000 1.067 80 R CB -0.129 30.209 30.300 0.064 0.000 1.078 80 R HN 0.337 nan 8.270 nan 0.000 0.516 81 L N 1.675 122.907 121.223 0.016 0.000 2.578 81 L HA -0.112 4.231 4.340 0.006 0.000 0.279 81 L C 0.871 177.710 176.870 -0.052 0.000 1.227 81 L CA 1.029 55.848 54.840 -0.035 0.000 0.900 81 L CB 0.873 42.865 42.059 -0.112 0.000 1.144 81 L HN 0.111 nan 8.230 nan 0.000 0.496 82 S N 1.546 117.227 115.700 -0.031 0.000 2.648 82 S HA 0.357 4.831 4.470 0.006 0.000 0.270 82 S C 0.383 174.978 174.600 -0.009 0.000 1.080 82 S CA -0.508 57.674 58.200 -0.029 0.000 1.159 82 S CB 0.208 63.400 63.200 -0.013 0.000 1.091 82 S HN 0.651 nan 8.310 nan 0.000 0.605 83 E N 1.368 121.569 120.200 0.000 0.000 2.378 83 E HA 0.546 4.899 4.350 0.006 0.000 0.265 83 E C -1.232 175.380 176.600 0.021 0.000 0.932 83 E CA -0.492 55.915 56.400 0.011 0.000 0.795 83 E CB 2.414 32.122 29.700 0.013 0.000 1.296 83 E HN 0.141 nan 8.360 nan 0.000 0.438 84 S N 0.305 116.019 115.700 0.023 0.000 2.564 84 S HA 0.269 4.742 4.470 0.006 0.000 0.278 84 S C -0.469 174.156 174.600 0.042 0.000 1.333 84 S CA -0.325 57.895 58.200 0.034 0.000 1.048 84 S CB 0.472 63.681 63.200 0.016 0.000 0.900 84 S HN 0.287 nan 8.310 nan 0.000 0.505 85 V N 6.401 126.353 119.914 0.063 0.000 2.769 85 V HA 0.665 4.788 4.120 0.006 0.000 0.312 85 V C -1.054 175.071 176.094 0.053 0.000 1.061 85 V CA -0.741 61.619 62.300 0.100 0.000 0.931 85 V CB 1.682 33.624 31.823 0.198 0.000 1.010 85 V HN 0.873 nan 8.190 nan 0.000 0.433 86 L N 5.328 126.538 121.223 -0.022 0.000 2.365 86 L HA 0.639 4.983 4.340 0.006 0.000 0.273 86 L C 0.259 176.803 176.870 -0.544 0.000 1.000 86 L CA -0.423 54.300 54.840 -0.195 0.000 0.819 86 L CB 2.426 44.414 42.059 -0.117 0.000 1.284 86 L HN 0.837 nan 8.230 nan 0.000 0.418 87 S N 2.374 117.532 115.700 -0.904 0.000 2.669 87 S HA 0.634 5.108 4.470 0.006 0.000 0.270 87 S C -2.566 171.764 174.600 -0.451 0.000 1.225 87 S CA -1.223 56.182 58.200 -1.325 0.000 0.991 87 S CB 1.276 63.816 63.200 -1.099 0.000 0.987 87 S HN 0.274 nan 8.310 nan 0.000 0.552 88 P HA 0.345 nan 4.420 nan 0.000 0.274 88 P C -2.427 174.766 177.300 -0.178 0.000 1.246 88 P CA -1.319 61.709 63.100 -0.120 0.000 0.795 88 P CB -0.156 31.538 31.700 -0.010 0.000 1.006 89 P HA 0.081 nan 4.420 nan 0.000 0.277 89 P C -0.963 175.990 177.300 -0.577 0.000 1.240 89 P CA -0.083 62.732 63.100 -0.476 0.000 0.798 89 P CB 0.713 32.021 31.700 -0.654 0.000 0.979 90 C N 4.700 123.523 119.300 -0.795 0.000 2.340 90 C HA 0.594 5.057 4.460 0.006 0.000 0.323 90 C C -0.526 174.126 174.990 -0.564 0.000 1.260 90 C CA -0.760 57.824 59.018 -0.724 0.000 1.464 90 C CB -1.421 25.482 27.740 -1.395 0.000 2.156 90 C HN 0.402 nan 8.230 nan 0.000 0.476 91 F N 5.071 124.920 119.950 -0.168 0.000 2.410 91 F HA 0.593 5.123 4.527 0.005 0.000 0.348 91 F C 0.404 176.166 175.800 -0.064 0.000 1.106 91 F CA -0.072 57.873 58.000 -0.092 0.000 1.163 91 F CB 1.285 40.186 39.000 -0.166 0.000 1.129 91 F HN 0.325 nan 8.300 nan 0.000 0.516 92 V N 4.268 124.297 119.914 0.193 0.000 2.668 92 V HA 0.432 4.555 4.120 0.006 0.000 0.304 92 V C -0.147 176.066 176.094 0.198 0.000 1.071 92 V CA -1.350 60.992 62.300 0.069 0.000 0.894 92 V CB 1.797 33.440 31.823 -0.300 0.000 1.008 92 V HN 0.706 nan 8.190 nan 0.000 0.425 93 R N 3.497 124.057 120.500 0.100 0.000 3.641 93 R HA -0.222 4.121 4.340 0.006 0.000 0.286 93 R C 0.856 177.072 176.300 -0.139 0.000 1.153 93 R CA 1.007 57.181 56.100 0.123 0.000 0.775 93 R CB -2.143 28.284 30.300 0.211 0.000 1.215 93 R HN 1.152 nan 8.270 nan 0.000 0.474 94 N N -1.032 117.443 118.700 -0.375 0.000 2.778 94 N HA -0.238 4.505 4.740 0.006 0.000 0.249 94 N C -0.634 174.757 175.510 -0.197 0.000 1.069 94 N CA 1.126 53.809 53.050 -0.610 0.000 0.831 94 N CB -0.310 37.256 38.487 -1.535 0.000 1.142 94 N HN 0.351 nan 8.380 nan 0.000 0.573 95 L N 0.978 122.167 121.223 -0.057 0.000 2.331 95 L HA 0.564 4.907 4.340 0.006 0.000 0.275 95 L C -2.125 174.535 176.870 -0.350 0.000 1.022 95 L CA -1.772 52.928 54.840 -0.234 0.000 0.812 95 L CB 1.624 43.419 42.059 -0.440 0.000 1.257 95 L HN -0.099 nan 8.230 nan 0.000 0.435 96 P HA 0.092 nan 4.420 nan 0.000 0.287 96 P C -1.624 175.216 177.300 -0.766 0.000 1.294 96 P CA -0.300 62.265 63.100 -0.892 0.000 0.776 96 P CB 0.327 31.586 31.700 -0.734 0.000 0.889 97 W N 4.036 124.974 121.300 -0.603 0.000 2.606 97 W HA 0.511 5.176 4.660 0.008 0.000 0.332 97 W C 0.401 176.717 176.519 -0.338 0.000 1.052 97 W CA -0.333 56.776 57.345 -0.393 0.000 1.223 97 W CB 1.921 31.186 29.460 -0.326 0.000 1.383 97 W HN 0.163 nan 8.180 nan 0.000 0.524 98 K N 2.650 123.123 120.400 0.122 0.000 2.477 98 K HA 0.579 4.902 4.320 0.006 0.000 0.255 98 K C -1.029 175.751 176.600 0.301 0.000 0.952 98 K CA -1.063 55.312 56.287 0.146 0.000 0.826 98 K CB 2.644 35.117 32.500 -0.045 0.000 1.331 98 K HN 0.333 nan 8.250 nan 0.000 0.437 99 I N 2.537 123.265 120.570 0.264 0.000 2.396 99 I HA 0.276 4.449 4.170 0.006 0.000 0.292 99 I C -0.268 175.907 176.117 0.097 0.000 0.999 99 I CA -0.333 61.105 61.300 0.229 0.000 1.310 99 I CB 1.040 39.150 38.000 0.184 0.000 1.404 99 I HN 0.448 nan 8.210 nan 0.000 0.496 100 M N 7.529 127.260 119.600 0.219 0.000 2.190 100 M HA 0.574 5.057 4.480 0.006 0.000 0.312 100 M C -1.900 174.526 176.300 0.210 0.000 0.990 100 M CA -0.504 54.901 55.300 0.176 0.000 0.927 100 M CB 1.514 34.245 32.600 0.219 0.000 1.571 100 M HN 0.287 nan 8.290 nan 0.000 0.427 101 V N 6.650 126.593 119.914 0.048 0.000 2.735 101 V HA 0.740 4.863 4.120 0.006 0.000 0.310 101 V C -0.503 175.636 176.094 0.074 0.000 1.061 101 V CA -0.646 61.620 62.300 -0.056 0.000 0.913 101 V CB 2.083 33.596 31.823 -0.516 0.000 1.005 101 V HN 1.039 nan 8.190 nan 0.000 0.428 102 M N 3.748 123.443 119.600 0.159 0.000 2.490 102 M HA 0.628 5.111 4.480 0.006 0.000 0.286 102 M C -3.324 173.071 176.300 0.159 0.000 1.185 102 M CA -1.530 53.854 55.300 0.139 0.000 0.912 102 M CB 2.743 35.424 32.600 0.134 0.000 1.744 102 M HN 0.330 nan 8.290 nan 0.000 0.494 103 P HA 0.388 nan 4.420 nan 0.000 0.276 103 P C -1.348 175.839 177.300 -0.188 0.000 1.230 103 P CA -0.111 62.850 63.100 -0.232 0.000 0.776 103 P CB 0.916 32.250 31.700 -0.610 0.000 0.888 104 R N 2.076 122.398 120.500 -0.298 0.000 2.867 104 R HA 0.676 5.019 4.340 0.006 0.000 0.268 104 R C -0.360 175.656 176.300 -0.474 0.000 1.014 104 R CA -0.588 55.429 56.100 -0.137 0.000 0.946 104 R CB 1.152 31.503 30.300 0.086 0.000 1.208 104 R HN 0.399 nan 8.270 nan 0.000 0.477 113 K N -0.229 119.942 120.400 -0.382 0.000 11.046 113 K HA -0.273 4.050 4.320 0.006 0.000 0.528 113 K C -0.283 176.329 176.600 0.020 0.000 0.384 113 K CA 2.419 58.618 56.287 -0.148 0.000 1.939 113 K CB -1.493 30.872 32.500 -0.225 0.000 0.775 113 K HN 0.942 nan 8.250 nan 0.000 1.232 114 S N -1.213 114.452 115.700 -0.059 0.000 2.595 114 S HA 0.710 5.183 4.470 0.006 0.000 0.281 114 S C -0.674 174.124 174.600 0.331 0.000 1.117 114 S CA -0.508 57.794 58.200 0.171 0.000 0.873 114 S CB 2.448 65.714 63.200 0.109 0.000 1.108 114 S HN 0.235 nan 8.310 nan 0.000 0.477 115 V N 1.940 122.115 119.914 0.435 0.000 2.364 115 V HA 0.626 4.749 4.120 0.006 0.000 0.272 115 V C 1.051 177.385 176.094 0.400 0.000 1.036 115 V CA -0.088 62.519 62.300 0.512 0.000 0.880 115 V CB 0.736 32.848 31.823 0.482 0.000 0.991 115 V HN 1.096 nan 8.190 nan 0.000 0.460 116 G N 4.371 113.385 108.800 0.357 0.000 2.370 116 G HA2 0.506 4.470 3.960 0.006 0.000 0.272 116 G HA3 0.506 4.470 3.960 0.006 0.000 0.272 116 G C -1.081 174.010 174.900 0.319 0.000 1.208 116 G CA -0.062 45.248 45.100 0.351 0.000 0.856 116 G HN 0.462 nan 8.290 nan 0.000 0.500 117 F N 3.579 123.394 119.950 -0.225 0.000 2.671 117 F HA 0.696 5.226 4.527 0.006 0.000 0.332 117 F C -1.873 173.668 175.800 -0.432 0.000 1.189 117 F CA -2.574 55.308 58.000 -0.197 0.000 0.988 117 F CB 0.994 39.824 39.000 -0.283 0.000 1.258 117 F HN 0.334 nan 8.300 nan 0.000 0.471 118 F N 5.421 125.563 119.950 0.321 0.000 2.603 118 F HA 0.641 5.171 4.527 0.006 0.000 0.317 118 F C -1.030 174.870 175.800 0.166 0.000 1.066 118 F CA -1.329 56.741 58.000 0.117 0.000 0.941 118 F CB 1.620 40.674 39.000 0.090 0.000 1.291 118 F HN 0.266 nan 8.300 nan 0.000 0.472 119 L N 2.175 123.632 121.223 0.390 0.000 2.296 119 L HA 0.514 4.857 4.340 0.006 0.000 0.286 119 L C -0.666 176.506 176.870 0.504 0.000 1.023 119 L CA -0.243 54.849 54.840 0.421 0.000 0.812 119 L CB 1.343 43.663 42.059 0.434 0.000 1.223 119 L HN 0.728 nan 8.230 nan 0.000 0.421 120 Q N 4.434 124.445 119.800 0.351 0.000 2.342 120 Q HA 0.562 4.906 4.340 0.006 0.000 0.267 120 Q C -1.763 174.215 176.000 -0.037 0.000 1.038 120 Q CA -0.710 55.227 55.803 0.224 0.000 0.832 120 Q CB 1.989 30.800 28.738 0.122 0.000 1.323 120 Q HN 0.850 nan 8.270 nan 0.000 0.448 121 C N 4.561 123.756 119.300 -0.176 0.000 2.397 121 C HA 0.428 4.892 4.460 0.006 0.000 0.325 121 C C 0.186 174.833 174.990 -0.571 0.000 1.201 121 C CA -0.169 58.409 59.018 -0.734 0.000 1.377 121 C CB -0.302 26.617 27.740 -1.369 0.000 2.038 121 C HN 1.188 nan 8.230 nan 0.000 0.457 122 N N 2.805 121.035 118.700 -0.783 0.000 2.716 122 N HA -0.244 4.499 4.740 0.006 0.000 0.250 122 N C 1.040 176.295 175.510 -0.425 0.000 1.033 122 N CA 0.560 53.134 53.050 -0.794 0.000 0.727 122 N CB -0.231 37.326 38.487 -1.551 0.000 0.950 122 N HN 0.976 nan 8.380 nan 0.000 0.541 123 A N -0.063 122.634 122.820 -0.205 0.000 2.014 123 A HA -0.108 4.215 4.320 0.006 0.000 0.218 123 A C 1.736 179.300 177.584 -0.035 0.000 1.163 123 A CA 1.314 53.331 52.037 -0.034 0.000 0.652 123 A CB -0.040 18.947 19.000 -0.022 0.000 0.808 123 A HN 0.669 nan 8.150 nan 0.000 0.449 124 E N 0.095 120.236 120.200 -0.098 0.000 2.435 124 E HA 0.037 4.390 4.350 0.006 0.000 0.195 124 E C 0.696 177.264 176.600 -0.053 0.000 1.029 124 E CA 0.150 56.511 56.400 -0.065 0.000 0.865 124 E CB 0.109 29.762 29.700 -0.078 0.000 0.833 124 E HN 0.429 nan 8.360 nan 0.000 0.510 125 S N 0.842 116.486 115.700 -0.093 0.000 2.564 125 S HA -0.032 4.441 4.470 0.006 0.000 0.278 125 S C 0.619 175.243 174.600 0.040 0.000 1.333 125 S CA -0.472 57.687 58.200 -0.069 0.000 1.048 125 S CB 0.708 63.788 63.200 -0.200 0.000 0.900 125 S HN 0.023 nan 8.310 nan 0.000 0.505 126 D N 2.169 122.597 120.400 0.046 0.000 2.347 126 D HA 0.050 4.694 4.640 0.006 0.000 0.213 126 D C 0.728 177.089 176.300 0.102 0.000 0.985 126 D CA 0.325 54.367 54.000 0.071 0.000 0.879 126 D CB 0.059 40.886 40.800 0.045 0.000 0.919 126 D HN 0.492 nan 8.370 nan 0.000 0.526 127 S N -0.022 115.767 115.700 0.148 0.000 2.568 127 S HA 0.075 4.549 4.470 0.006 0.000 0.282 127 S C 1.231 175.953 174.600 0.205 0.000 1.338 127 S CA 0.247 58.576 58.200 0.215 0.000 1.045 127 S CB 0.748 64.136 63.200 0.314 0.000 0.873 127 S HN 0.264 nan 8.310 nan 0.000 0.516 128 T N -0.419 114.130 114.554 -0.007 0.000 3.170 128 T HA 0.204 4.557 4.350 0.006 0.000 0.288 128 T C 1.029 175.608 174.700 -0.202 0.000 0.992 128 T CA 0.224 62.023 62.100 -0.501 0.000 0.909 128 T CB -0.215 68.232 68.868 -0.700 0.000 1.133 128 T HN 0.573 nan 8.240 nan 0.000 0.530 129 S N 0.192 115.944 115.700 0.088 0.000 2.524 129 S HA 0.218 4.692 4.470 0.006 0.000 0.215 129 S C 0.795 175.483 174.600 0.147 0.000 0.986 129 S CA -1.071 57.228 58.200 0.166 0.000 0.911 129 S CB -0.496 62.934 63.200 0.383 0.000 0.805 129 S HN 0.707 nan 8.310 nan 0.000 0.501 130 W N 2.885 124.232 121.300 0.079 0.000 2.303 130 W HA 0.723 5.385 4.660 0.005 0.000 0.334 130 W C -0.614 175.978 176.519 0.121 0.000 1.197 130 W CA -0.556 56.813 57.345 0.041 0.000 1.262 130 W CB 0.220 29.687 29.460 0.012 0.000 1.153 130 W HN 0.311 nan 8.180 nan 0.000 0.596 131 S N 1.609 117.456 115.700 0.245 0.000 2.537 131 S HA 0.547 5.021 4.470 0.006 0.000 0.271 131 S C -1.594 173.208 174.600 0.336 0.000 1.148 131 S CA -0.837 57.428 58.200 0.108 0.000 0.868 131 S CB 1.259 64.432 63.200 -0.046 0.000 1.115 131 S HN 1.008 nan 8.310 nan 0.000 0.461 132 C N 4.064 123.589 119.300 0.375 0.000 2.705 132 C HA 0.569 5.032 4.460 0.006 0.000 0.369 132 C C -0.876 174.376 174.990 0.436 0.000 1.069 132 C CA -0.285 58.977 59.018 0.407 0.000 1.260 132 C CB 0.226 28.230 27.740 0.440 0.000 1.764 132 C HN 1.119 nan 8.230 nan 0.000 0.469 133 H N 3.573 122.808 119.070 0.276 0.000 2.548 133 H HA 0.715 5.275 4.556 0.006 0.000 0.331 133 H C -0.166 175.335 175.328 0.288 0.000 1.093 133 H CA 1.029 57.218 56.048 0.236 0.000 1.367 133 H CB 1.804 31.626 29.762 0.101 0.000 1.455 133 H HN 1.025 nan 8.280 nan 0.000 0.519 134 A N 4.496 127.476 122.820 0.266 0.000 2.594 134 A HA 0.430 4.754 4.320 0.006 0.000 0.295 134 A C -1.208 176.514 177.584 0.231 0.000 1.071 134 A CA -0.790 51.419 52.037 0.287 0.000 0.685 134 A CB 1.884 21.006 19.000 0.203 0.000 1.285 134 A HN 0.737 nan 8.150 nan 0.000 0.405 135 Q N -0.372 119.506 119.800 0.131 0.000 2.301 135 Q HA 0.796 5.139 4.340 0.006 0.000 0.267 135 Q C -0.487 175.515 176.000 0.004 0.000 1.035 135 Q CA -0.669 55.200 55.803 0.111 0.000 0.856 135 Q CB 2.482 31.275 28.738 0.092 0.000 1.337 135 Q HN 1.352 nan 8.270 nan 0.000 0.450 136 A N 0.791 123.646 122.820 0.058 0.000 2.612 136 A HA 0.644 4.967 4.320 0.006 0.000 0.293 136 A C -1.601 176.040 177.584 0.094 0.000 1.075 136 A CA -0.541 51.497 52.037 0.003 0.000 0.680 136 A CB 1.509 20.527 19.000 0.029 0.000 1.279 136 A HN 0.381 nan 8.150 nan 0.000 0.411 137 V N 1.688 121.675 119.914 0.122 0.000 2.378 137 V HA 0.443 4.566 4.120 0.006 0.000 0.288 137 V C -1.023 175.142 176.094 0.117 0.000 1.016 137 V CA -0.348 62.045 62.300 0.154 0.000 0.840 137 V CB 0.949 32.908 31.823 0.227 0.000 0.994 137 V HN 0.642 nan 8.190 nan 0.000 0.431 138 L N 5.583 126.852 121.223 0.078 0.000 2.264 138 L HA 0.585 4.929 4.340 0.006 0.000 0.289 138 L C -0.045 176.976 176.870 0.252 0.000 1.044 138 L CA 0.241 55.061 54.840 -0.034 0.000 0.807 138 L CB 1.107 42.870 42.059 -0.494 0.000 1.192 138 L HN 0.622 nan 8.230 nan 0.000 0.425 139 K N 3.880 124.487 120.400 0.346 0.000 2.422 139 K HA 0.642 4.965 4.320 0.006 0.000 0.251 139 K C -1.322 175.359 176.600 0.135 0.000 0.933 139 K CA -0.534 55.924 56.287 0.284 0.000 0.798 139 K CB 1.591 34.181 32.500 0.150 0.000 1.238 139 K HN 0.488 nan 8.250 nan 0.000 0.428 140 I N 5.510 126.102 120.570 0.036 0.000 2.312 140 I HA 0.227 4.401 4.170 0.006 0.000 0.290 140 I C 0.111 176.211 176.117 -0.028 0.000 1.008 140 I CA -1.025 60.098 61.300 -0.296 0.000 1.226 140 I CB 1.121 38.837 38.000 -0.472 0.000 1.371 140 I HN 0.516 nan 8.210 nan 0.000 0.468 141 I N 5.949 126.467 120.570 -0.088 0.000 2.618 141 I HA -0.013 4.160 4.170 0.006 0.000 0.284 141 I C 0.557 176.729 176.117 0.091 0.000 1.146 141 I CA 0.346 61.657 61.300 0.018 0.000 1.425 141 I CB 0.111 38.094 38.000 -0.029 0.000 1.383 141 I HN 0.613 nan 8.210 nan 0.000 0.562 142 N N 6.422 125.126 118.700 0.007 0.000 2.485 142 N HA 0.018 4.761 4.740 0.006 0.000 0.243 142 N C 0.686 176.058 175.510 -0.231 0.000 0.987 142 N CA -0.376 52.495 53.050 -0.297 0.000 0.940 142 N CB 0.792 38.953 38.487 -0.543 0.000 1.122 142 N HN 0.512 nan 8.380 nan 0.000 0.509 143 Y N 3.885 124.071 120.300 -0.190 0.000 2.497 143 Y HA 0.072 4.625 4.550 0.006 0.000 0.292 143 Y C 1.522 177.340 175.900 -0.137 0.000 1.137 143 Y CA 0.835 58.851 58.100 -0.140 0.000 1.285 143 Y CB -0.045 38.340 38.460 -0.124 0.000 0.991 143 Y HN 0.397 nan 8.280 nan 0.000 0.556 144 R N -0.136 119.916 120.500 -0.746 0.000 2.112 144 R HA 0.035 4.379 4.340 0.006 0.000 0.216 144 R C -0.306 175.824 176.300 -0.285 0.000 1.080 144 R CA 1.109 56.893 56.100 -0.526 0.000 0.996 144 R CB 0.154 30.064 30.300 -0.650 0.000 0.902 144 R HN 0.247 nan 8.270 nan 0.000 0.449 145 D N -0.268 119.961 120.400 -0.284 0.000 2.470 145 D HA 0.004 4.648 4.640 0.006 0.000 0.233 145 D C -0.447 175.763 176.300 -0.150 0.000 1.372 145 D CA -0.323 53.568 54.000 -0.183 0.000 0.994 145 D CB 1.234 41.923 40.800 -0.184 0.000 1.377 145 D HN -0.203 nan 8.370 nan 0.000 0.586 146 D N 2.576 122.920 120.400 -0.093 0.000 2.133 146 D HA -0.202 4.441 4.640 0.006 0.000 0.195 146 D C 1.206 177.483 176.300 -0.038 0.000 0.997 146 D CA 1.454 55.421 54.000 -0.056 0.000 0.840 146 D CB 0.397 41.176 40.800 -0.036 0.000 0.947 146 D HN 0.599 nan 8.370 nan 0.000 0.452 147 E N -0.592 119.582 120.200 -0.043 0.000 2.333 147 E HA -0.164 4.189 4.350 0.006 0.000 0.200 147 E C 1.376 177.972 176.600 -0.008 0.000 1.010 147 E CA 0.643 57.029 56.400 -0.023 0.000 0.841 147 E CB 0.055 29.737 29.700 -0.031 0.000 0.757 147 E HN 0.238 nan 8.360 nan 0.000 0.508 148 K N 0.616 120.989 120.400 -0.044 0.000 2.374 148 K HA 0.165 4.489 4.320 0.006 0.000 0.196 148 K C 0.319 176.973 176.600 0.090 0.000 1.023 148 K CA 0.032 56.298 56.287 -0.035 0.000 1.103 148 K CB 0.720 33.103 32.500 -0.196 0.000 0.848 148 K HN -0.100 nan 8.250 nan 0.000 0.528 149 S N 1.274 117.043 115.700 0.115 0.000 2.562 149 S HA 0.155 4.628 4.470 0.006 0.000 0.281 149 S C -0.366 174.450 174.600 0.361 0.000 1.333 149 S CA -0.329 58.028 58.200 0.263 0.000 1.052 149 S CB 0.255 63.533 63.200 0.129 0.000 0.884 149 S HN 0.152 nan 8.310 nan 0.000 0.506 150 F N 3.385 123.477 119.950 0.237 0.000 2.427 150 F HA 0.550 5.081 4.527 0.006 0.000 0.346 150 F C 0.279 176.208 175.800 0.214 0.000 1.120 150 F CA -0.685 57.394 58.000 0.132 0.000 1.033 150 F CB 0.774 39.784 39.000 0.017 0.000 1.126 150 F HN 0.564 nan 8.300 nan 0.000 0.462 151 S N 6.205 121.610 115.700 -0.492 0.000 2.595 151 S HA 0.878 5.352 4.470 0.006 0.000 0.281 151 S C -1.032 173.166 174.600 -0.670 0.000 1.117 151 S CA -1.077 56.938 58.200 -0.308 0.000 0.873 151 S CB 2.670 65.834 63.200 -0.059 0.000 1.108 151 S HN 0.739 nan 8.310 nan 0.000 0.477 152 R N 0.009 120.267 120.500 -0.403 0.000 2.740 152 R HA 0.567 4.911 4.340 0.006 0.000 0.273 152 R C -0.917 175.350 176.300 -0.055 0.000 0.998 152 R CA -0.928 54.899 56.100 -0.456 0.000 0.900 152 R CB 2.263 31.936 30.300 -1.045 0.000 1.223 152 R HN 0.909 nan 8.270 nan 0.000 0.466 153 R N 2.395 122.922 120.500 0.046 0.000 2.720 153 R HA 0.729 5.072 4.340 0.006 0.000 0.272 153 R C -0.278 176.191 176.300 0.281 0.000 0.991 153 R CA -0.752 55.443 56.100 0.157 0.000 1.010 153 R CB 1.132 31.501 30.300 0.116 0.000 1.141 153 R HN 0.647 nan 8.270 nan 0.000 0.494 154 I N -2.282 118.445 120.570 0.263 0.000 3.074 154 I HA 0.640 4.813 4.170 0.006 0.000 0.310 154 I C -1.064 175.199 176.117 0.242 0.000 1.153 154 I CA -1.010 60.472 61.300 0.304 0.000 0.993 154 I CB 2.647 40.881 38.000 0.389 0.000 1.237 154 I HN 0.651 nan 8.210 nan 0.000 0.443 155 S N 1.570 117.393 115.700 0.204 0.000 2.668 155 S HA 0.649 5.123 4.470 0.006 0.000 0.277 155 S C -1.455 173.082 174.600 -0.105 0.000 1.170 155 S CA -0.295 57.980 58.200 0.125 0.000 0.994 155 S CB 0.655 63.964 63.200 0.182 0.000 1.051 155 S HN 0.971 nan 8.310 nan 0.000 0.484 156 H N 3.202 121.959 119.070 -0.522 0.000 3.046 156 H HA 0.488 5.048 4.556 0.005 0.000 0.363 156 H C -1.730 173.016 175.328 -0.969 0.000 1.203 156 H CA -0.727 54.744 56.048 -0.962 0.000 1.169 156 H CB 1.159 30.023 29.762 -1.497 0.000 1.851 156 H HN 0.557 nan 8.280 nan 0.000 0.546 157 L N 5.657 126.042 121.223 -1.395 0.000 2.270 157 L HA 0.374 4.717 4.340 0.006 0.000 0.286 157 L C -1.238 175.098 176.870 -0.889 0.000 1.059 157 L CA -0.143 54.226 54.840 -0.786 0.000 0.839 157 L CB -1.229 40.576 42.059 -0.423 0.000 1.221 157 L HN 0.526 nan 8.230 nan 0.000 0.431 158 F N 6.832 126.606 119.950 -0.293 0.000 2.412 158 F HA 0.483 5.013 4.527 0.005 0.000 0.348 158 F C 0.394 176.114 175.800 -0.133 0.000 1.102 158 F CA -0.087 57.905 58.000 -0.014 0.000 1.196 158 F CB 0.790 39.948 39.000 0.264 0.000 1.144 158 F HN 0.488 nan 8.300 nan 0.000 0.541 159 F N 0.080 119.732 119.950 -0.497 0.000 2.779 159 F HA 0.279 4.809 4.527 0.005 0.000 0.316 159 F C 0.963 176.277 175.800 -0.809 0.000 1.164 159 F CA -1.260 56.032 58.000 -1.179 0.000 0.924 159 F CB 0.478 39.068 39.000 -0.682 0.000 1.348 159 F HN 0.493 nan 8.300 nan 0.000 0.467 160 H N 0.407 118.943 119.070 -0.890 0.000 2.426 160 H HA -0.053 4.507 4.556 0.005 0.000 0.298 160 H C 0.525 175.608 175.328 -0.408 0.000 1.107 160 H CA 2.138 58.004 56.048 -0.305 0.000 1.298 160 H CB -0.197 29.539 29.762 -0.044 0.000 1.377 160 H HN 0.538 nan 8.280 nan 0.000 0.519 161 K N 0.734 120.235 120.400 -1.497 0.000 2.361 161 K HA 0.096 4.419 4.320 0.006 0.000 0.196 161 K C 0.162 176.243 176.600 -0.865 0.000 1.039 161 K CA 0.329 55.935 56.287 -1.135 0.000 1.001 161 K CB 0.649 32.538 32.500 -1.018 0.000 0.795 161 K HN 0.581 nan 8.250 nan 0.000 0.495 162 E N 1.369 120.941 120.200 -1.046 0.000 3.626 162 E HA 0.039 4.392 4.350 0.006 0.000 0.245 162 E C -0.254 176.276 176.600 -0.117 0.000 1.236 162 E CA -0.141 56.013 56.400 -0.411 0.000 1.072 162 E CB 0.380 29.934 29.700 -0.244 0.000 1.309 162 E HN 0.146 nan 8.360 nan 0.000 0.400 163 N N 0.733 119.430 118.700 -0.004 0.000 2.461 163 N HA -0.069 4.674 4.740 0.006 0.000 0.188 163 N C -0.292 175.485 175.510 0.445 0.000 1.134 163 N CA 0.257 53.486 53.050 0.299 0.000 0.878 163 N CB 0.224 38.886 38.487 0.292 0.000 0.972 163 N HN 0.263 nan 8.380 nan 0.000 0.456 164 D N -2.532 118.062 120.400 0.323 0.000 2.596 164 D HA 0.389 5.032 4.640 0.006 0.000 0.234 164 D C -1.484 175.017 176.300 0.335 0.000 1.181 164 D CA -0.822 53.420 54.000 0.403 0.000 0.856 164 D CB 1.000 41.922 40.800 0.204 0.000 1.498 164 D HN 0.154 nan 8.370 nan 0.000 0.446 165 W N 1.287 122.671 121.300 0.140 0.000 3.479 165 W HA 0.510 5.173 4.660 0.005 0.000 0.304 165 W C -0.896 175.667 176.519 0.072 0.000 1.243 165 W CA -0.210 57.064 57.345 -0.118 0.000 1.202 165 W CB 1.931 30.974 29.460 -0.695 0.000 1.346 165 W HN 0.937 nan 8.180 nan 0.000 0.539 166 G N 1.894 110.371 108.800 -0.538 0.000 2.512 166 G HA2 0.380 4.343 3.960 0.006 0.000 0.181 166 G HA3 0.380 4.343 3.960 0.006 0.000 0.181 166 G C -2.401 171.720 174.900 -1.297 0.000 1.173 166 G CA -0.746 43.901 45.100 -0.756 0.000 0.988 166 G HN 0.256 nan 8.290 nan 0.000 0.485 167 F N 1.009 120.480 119.950 -0.798 0.000 2.518 167 F HA 0.528 5.058 4.527 0.005 0.000 0.323 167 F C 1.355 176.837 175.800 -0.530 0.000 1.129 167 F CA -0.135 57.577 58.000 -0.481 0.000 0.920 167 F CB 2.397 41.288 39.000 -0.182 0.000 1.160 167 F HN 0.497 nan 8.300 nan 0.000 0.440 168 S N 0.407 116.109 115.700 0.004 0.000 2.453 168 S HA -0.025 4.449 4.470 0.006 0.000 0.231 168 S C 0.460 175.182 174.600 0.203 0.000 1.005 168 S CA 0.674 59.025 58.200 0.252 0.000 0.949 168 S CB -0.205 63.172 63.200 0.294 0.000 0.774 168 S HN 0.627 nan 8.310 nan 0.000 0.510 169 N N 0.528 119.341 118.700 0.189 0.000 2.660 169 N HA 0.312 5.055 4.740 0.006 0.000 0.316 169 N C -0.225 175.400 175.510 0.191 0.000 1.774 169 N CA -0.269 52.887 53.050 0.177 0.000 0.946 169 N CB 0.350 38.907 38.487 0.117 0.000 1.322 169 N HN 0.285 nan 8.380 nan 0.000 0.492 170 F N 2.020 122.048 119.950 0.129 0.000 2.120 170 F HA -0.096 4.434 4.527 0.005 0.000 0.300 170 F C 0.870 176.756 175.800 0.144 0.000 1.095 170 F CA 1.331 59.392 58.000 0.101 0.000 1.249 170 F CB 0.303 39.445 39.000 0.237 0.000 0.995 170 F HN 0.215 nan 8.300 nan 0.000 0.480 171 M N -1.760 118.041 119.600 0.334 0.000 2.694 171 M HA 0.556 5.040 4.480 0.006 0.000 0.276 171 M C -0.995 175.356 176.300 0.086 0.000 1.167 171 M CA -0.795 54.568 55.300 0.106 0.000 0.849 171 M CB 1.195 33.816 32.600 0.037 0.000 1.705 171 M HN -0.179 nan 8.290 nan 0.000 0.504 172 A N 2.302 125.115 122.820 -0.012 0.000 2.548 172 A HA 0.063 4.386 4.320 0.006 0.000 0.247 172 A C 0.544 178.187 177.584 0.099 0.000 1.067 172 A CA -0.123 51.941 52.037 0.046 0.000 0.757 172 A CB -0.267 18.728 19.000 -0.007 0.000 0.996 172 A HN 1.029 nan 8.150 nan 0.000 0.504 173 W N 2.907 124.207 121.300 0.001 0.000 2.338 173 W HA -0.244 4.420 4.660 0.006 0.000 0.304 173 W C 2.113 178.660 176.519 0.046 0.000 1.212 173 W CA 2.485 59.857 57.345 0.045 0.000 1.264 173 W CB -0.417 29.039 29.460 -0.007 0.000 1.142 173 W HN 0.913 nan 8.180 nan 0.000 0.512 174 S N -0.212 115.620 115.700 0.220 0.000 2.399 174 S HA -0.291 4.182 4.470 0.006 0.000 0.231 174 S C 1.704 176.316 174.600 0.020 0.000 1.022 174 S CA 1.625 59.900 58.200 0.125 0.000 0.983 174 S CB -0.702 62.566 63.200 0.113 0.000 0.803 174 S HN 0.530 nan 8.310 nan 0.000 0.480 175 E N 0.644 120.829 120.200 -0.024 0.000 2.028 175 E HA -0.082 4.271 4.350 0.006 0.000 0.190 175 E C 2.102 178.646 176.600 -0.093 0.000 0.984 175 E CA 1.093 57.457 56.400 -0.059 0.000 0.800 175 E CB -0.276 29.352 29.700 -0.120 0.000 0.758 175 E HN 0.343 nan 8.360 nan 0.000 0.448 176 V N 1.285 121.057 119.914 -0.236 0.000 2.392 176 V HA -0.211 3.912 4.120 0.006 0.000 0.249 176 V C 2.324 178.269 176.094 -0.249 0.000 1.059 176 V CA 2.593 64.682 62.300 -0.352 0.000 1.051 176 V CB -0.554 30.958 31.823 -0.518 0.000 0.658 176 V HN 0.655 nan 8.190 nan 0.000 0.455 177 T N -2.621 111.785 114.554 -0.247 0.000 3.148 177 T HA 0.007 4.360 4.350 0.006 0.000 0.253 177 T C 0.712 175.392 174.700 -0.034 0.000 1.134 177 T CA 0.247 62.258 62.100 -0.149 0.000 1.051 177 T CB -0.383 68.404 68.868 -0.135 0.000 0.959 177 T HN 0.487 nan 8.240 nan 0.000 0.525 178 D N 3.460 123.853 120.400 -0.011 0.000 2.344 178 D HA 0.133 4.777 4.640 0.006 0.000 0.253 178 D C -1.029 175.280 176.300 0.016 0.000 1.255 178 D CA -2.326 51.684 54.000 0.016 0.000 0.894 178 D CB 1.707 42.520 40.800 0.022 0.000 1.067 178 D HN 0.098 nan 8.370 nan 0.000 0.492 179 P HA -0.158 nan 4.420 nan 0.000 0.220 179 P C 0.528 177.824 177.300 -0.005 0.000 1.144 179 P CA 0.936 64.046 63.100 0.017 0.000 0.800 179 P CB 0.538 32.251 31.700 0.021 0.000 0.772 180 E N -0.365 119.823 120.200 -0.020 0.000 2.478 180 E HA -0.004 4.349 4.350 0.006 0.000 0.194 180 E C 1.651 178.192 176.600 -0.097 0.000 1.045 180 E CA 0.429 56.799 56.400 -0.050 0.000 0.868 180 E CB -0.082 29.597 29.700 -0.035 0.000 0.885 180 E HN 0.319 nan 8.360 nan 0.000 0.505 181 K N -0.310 120.034 120.400 -0.092 0.000 2.262 181 K HA 0.077 4.400 4.320 0.006 0.000 0.200 181 K C 1.328 177.656 176.600 -0.452 0.000 1.049 181 K CA 0.824 57.011 56.287 -0.166 0.000 0.979 181 K CB 0.292 32.824 32.500 0.052 0.000 0.773 181 K HN 0.232 nan 8.250 nan 0.000 0.474 182 G N 0.792 109.348 108.800 -0.407 0.000 2.141 182 G HA2 -0.248 3.715 3.960 0.006 0.000 0.231 182 G HA3 -0.248 3.715 3.960 0.006 0.000 0.231 182 G C 0.643 175.138 174.900 -0.675 0.000 0.984 182 G CA 0.093 44.772 45.100 -0.701 0.000 0.660 182 G HN 0.287 nan 8.290 nan 0.000 0.525 183 F N -0.322 119.530 119.950 -0.164 0.000 2.656 183 F HA 0.520 5.050 4.527 0.005 0.000 0.291 183 F C 1.422 177.152 175.800 -0.118 0.000 1.122 183 F CA 0.216 58.120 58.000 -0.160 0.000 1.427 183 F CB 0.557 39.404 39.000 -0.254 0.000 1.125 183 F HN 0.258 nan 8.300 nan 0.000 0.583 184 I N 0.102 120.737 120.570 0.108 0.000 2.530 184 I HA 0.353 4.527 4.170 0.006 0.000 0.297 184 I C -1.568 174.590 176.117 0.067 0.000 1.011 184 I CA -0.567 60.730 61.300 -0.004 0.000 1.107 184 I CB 1.697 39.637 38.000 -0.099 0.000 1.285 184 I HN -0.141 nan 8.210 nan 0.000 0.436 185 D N 5.327 125.669 120.400 -0.098 0.000 2.970 185 D HA 0.221 4.864 4.640 0.006 0.000 0.230 185 D C -0.543 175.660 176.300 -0.161 0.000 1.276 185 D CA -0.008 53.867 54.000 -0.208 0.000 0.910 185 D CB 1.214 41.615 40.800 -0.665 0.000 1.590 185 D HN 0.576 nan 8.370 nan 0.000 0.551 186 D N 3.474 123.813 120.400 -0.101 0.000 2.772 186 D HA -0.236 4.408 4.640 0.006 0.000 0.233 186 D C -0.286 175.993 176.300 -0.036 0.000 1.143 186 D CA 1.550 55.510 54.000 -0.066 0.000 0.700 186 D CB -0.941 39.806 40.800 -0.087 0.000 1.076 186 D HN 0.680 nan 8.370 nan 0.000 0.430 187 D N -1.015 119.375 120.400 -0.016 0.000 2.772 187 D HA -0.229 4.414 4.640 0.006 0.000 0.233 187 D C -0.802 175.521 176.300 0.038 0.000 1.143 187 D CA 1.325 55.345 54.000 0.034 0.000 0.700 187 D CB -0.621 40.218 40.800 0.064 0.000 1.076 187 D HN 0.669 nan 8.370 nan 0.000 0.430 188 K N -0.707 119.667 120.400 -0.042 0.000 2.371 188 K HA 0.712 5.036 4.320 0.006 0.000 0.251 188 K C -0.726 175.772 176.600 -0.170 0.000 0.934 188 K CA -0.988 55.258 56.287 -0.068 0.000 0.798 188 K CB 2.881 35.322 32.500 -0.097 0.000 1.204 188 K HN -0.120 nan 8.250 nan 0.000 0.427 189 V N 1.803 121.586 119.914 -0.218 0.000 2.577 189 V HA 0.290 4.413 4.120 0.006 0.000 0.303 189 V C -0.628 175.279 176.094 -0.311 0.000 1.042 189 V CA -0.782 61.270 62.300 -0.414 0.000 0.872 189 V CB 2.187 33.448 31.823 -0.936 0.000 0.998 189 V HN 0.784 nan 8.190 nan 0.000 0.423 190 T N 5.584 119.933 114.554 -0.341 0.000 2.767 190 T HA 0.642 4.995 4.350 0.006 0.000 0.288 190 T C -0.597 173.848 174.700 -0.426 0.000 0.963 190 T CA 0.074 62.039 62.100 -0.225 0.000 1.019 190 T CB 0.310 69.109 68.868 -0.116 0.000 0.923 190 T HN 0.301 nan 8.240 nan 0.000 0.468 191 F N 1.910 121.739 119.950 -0.203 0.000 2.450 191 F HA 0.541 5.072 4.527 0.005 0.000 0.332 191 F C 0.730 176.467 175.800 -0.106 0.000 1.093 191 F CA -0.901 56.921 58.000 -0.296 0.000 1.003 191 F CB 1.466 40.136 39.000 -0.551 0.000 1.151 191 F HN 0.451 nan 8.300 nan 0.000 0.474 192 E N 1.832 122.106 120.200 0.123 0.000 2.314 192 E HA 0.672 5.025 4.350 0.006 0.000 0.272 192 E C -2.065 174.585 176.600 0.083 0.000 0.884 192 E CA -0.680 55.749 56.400 0.049 0.000 0.753 192 E CB 2.472 32.194 29.700 0.036 0.000 1.213 192 E HN 0.441 nan 8.360 nan 0.000 0.432 193 V N 4.379 124.185 119.914 -0.180 0.000 2.588 193 V HA 0.417 4.541 4.120 0.006 0.000 0.304 193 V C -1.110 174.997 176.094 0.023 0.000 1.042 193 V CA -0.794 61.430 62.300 -0.128 0.000 0.877 193 V CB 1.550 33.181 31.823 -0.320 0.000 0.996 193 V HN 0.626 nan 8.190 nan 0.000 0.425 194 F N 6.266 126.197 119.950 -0.032 0.000 2.347 194 F HA 0.720 5.249 4.527 0.004 0.000 0.366 194 F C -0.572 175.217 175.800 -0.017 0.000 1.107 194 F CA -1.006 56.994 58.000 -0.000 0.000 1.058 194 F CB 1.459 40.465 39.000 0.009 0.000 1.236 194 F HN 0.316 nan 8.300 nan 0.000 0.456 195 V N 6.970 126.627 119.914 -0.428 0.000 2.483 195 V HA 0.524 4.647 4.120 0.006 0.000 0.295 195 V C -1.066 174.582 176.094 -0.742 0.000 1.035 195 V CA -0.222 61.730 62.300 -0.581 0.000 0.896 195 V CB 1.801 33.243 31.823 -0.634 0.000 0.986 195 V HN 0.778 nan 8.190 nan 0.000 0.447 196 Q N 5.675 125.112 119.800 -0.606 0.000 2.347 196 Q HA 0.714 5.058 4.340 0.006 0.000 0.265 196 Q C -0.657 175.200 176.000 -0.237 0.000 1.024 196 Q CA -0.382 55.172 55.803 -0.416 0.000 0.731 196 Q CB 1.999 30.532 28.738 -0.342 0.000 1.245 196 Q HN 0.929 nan 8.270 nan 0.000 0.472 197 A N 2.672 125.367 122.820 -0.208 0.000 2.337 197 A HA 0.593 4.916 4.320 0.006 0.000 0.329 197 A C -0.642 176.982 177.584 0.067 0.000 1.146 197 A CA -0.706 51.310 52.037 -0.035 0.000 0.800 197 A CB 0.942 19.929 19.000 -0.022 0.000 1.220 197 A HN 0.556 nan 8.150 nan 0.000 0.472 198 D N 0.815 121.302 120.400 0.144 0.000 2.411 198 D HA 0.474 5.117 4.640 0.006 0.000 0.251 198 D C 0.694 177.070 176.300 0.127 0.000 1.201 198 D CA 0.374 54.446 54.000 0.121 0.000 0.996 198 D CB 0.812 41.693 40.800 0.134 0.000 1.101 198 D HN 0.717 nan 8.370 nan 0.000 0.504 199 A N 0.884 123.749 122.820 0.074 0.000 2.511 199 A HA 0.381 4.705 4.320 0.006 0.000 0.242 199 A C -2.110 175.478 177.584 0.008 0.000 1.069 199 A CA -0.586 51.476 52.037 0.041 0.000 0.763 199 A CB -0.454 18.526 19.000 -0.035 0.000 1.001 199 A HN 0.283 nan 8.150 nan 0.000 0.498 200 P HA 0.496 nan 4.420 nan 0.000 0.278 200 P C -0.726 176.488 177.300 -0.144 0.000 1.266 200 P CA -0.156 62.979 63.100 0.058 0.000 0.807 200 P CB 0.584 32.357 31.700 0.122 0.000 1.094 201 H N -1.473 117.609 119.070 0.020 0.000 2.679 201 H HA 0.523 5.082 4.556 0.005 0.000 0.367 201 H C 0.788 175.989 175.328 -0.211 0.000 1.162 201 H CA 0.110 56.097 56.048 -0.101 0.000 1.181 201 H CB 1.426 31.148 29.762 -0.066 0.000 1.693 201 H HN 0.669 nan 8.280 nan 0.000 0.538 202 G N 0.833 109.370 108.800 -0.439 0.000 2.249 202 G HA2 -0.264 3.700 3.960 0.006 0.000 0.273 202 G HA3 -0.264 3.700 3.960 0.006 0.000 0.273 202 G C 0.179 174.654 174.900 -0.708 0.000 1.036 202 G CA 0.954 45.507 45.100 -0.912 0.000 0.824 202 G HN 0.401 nan 8.290 nan 0.000 0.504 203 V N -0.936 118.568 119.914 -0.684 0.000 3.444 203 V HA 0.646 4.769 4.120 0.006 0.000 0.210 203 V C 1.673 177.587 176.094 -0.300 0.000 1.217 203 V CA 1.320 63.439 62.300 -0.301 0.000 1.302 203 V CB 0.139 31.905 31.823 -0.095 0.000 1.341 203 V HN 1.137 nan 8.190 nan 0.000 0.522 204 A N 0.411 123.112 122.820 -0.199 0.000 2.969 204 A HA 0.468 4.791 4.320 0.006 0.000 0.328 204 A C -0.447 177.123 177.584 -0.022 0.000 1.355 204 A CA -0.637 51.410 52.037 0.018 0.000 1.018 204 A CB -0.782 18.340 19.000 0.204 0.000 1.159 204 A HN 0.409 nan 8.150 nan 0.000 0.505 205 W N 0.000 121.349 121.300 0.081 0.000 2.388 205 W HA 0.000 4.664 4.660 0.007 0.000 0.303 205 W CA 0.000 57.381 57.345 0.061 0.000 1.226 205 W CB 0.000 29.494 29.460 0.057 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535