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 1yy6_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 0.000 174.728 174.700 0.046 0.000 1.109 63 T CA 0.000 62.151 62.100 0.084 0.000 1.349 63 T CB 0.000 68.970 68.868 0.170 0.000 0.612 64 S N -1.143 114.517 115.700 -0.066 0.000 2.507 64 S HA -0.023 4.449 4.470 0.004 0.000 0.235 64 S C 1.014 175.456 174.600 -0.264 0.000 0.988 64 S CA 0.427 58.509 58.200 -0.196 0.000 0.944 64 S CB -0.872 62.070 63.200 -0.430 0.000 0.762 64 S HN 0.707 nan 8.310 nan 0.000 0.526 65 W N 3.497 124.816 121.300 0.032 0.000 3.256 65 W HA 0.286 4.947 4.660 0.003 0.000 0.269 65 W C 1.125 177.665 176.519 0.035 0.000 1.310 65 W CA -0.969 56.395 57.345 0.032 0.000 1.673 65 W CB 0.041 29.509 29.460 0.013 0.000 1.115 65 W HN 0.230 nan 8.180 nan 0.000 0.686 66 R N 1.290 121.900 120.500 0.183 0.000 2.678 66 R HA -0.086 4.256 4.340 0.004 0.000 0.264 66 R C 1.051 177.410 176.300 0.098 0.000 0.995 66 R CA 1.279 57.454 56.100 0.125 0.000 1.098 66 R CB 0.342 30.693 30.300 0.085 0.000 0.949 66 R HN 0.135 nan 8.270 nan 0.000 0.422 67 S N 0.229 115.975 115.700 0.076 0.000 2.558 67 S HA -0.027 4.445 4.470 0.004 0.000 0.217 67 S C 0.112 174.690 174.600 -0.037 0.000 0.975 67 S CA 0.273 58.497 58.200 0.039 0.000 0.912 67 S CB -0.236 62.992 63.200 0.045 0.000 0.776 67 S HN 0.813 nan 8.310 nan 0.000 0.526 68 E N -0.752 119.433 120.200 -0.024 0.000 2.423 68 E HA 0.756 5.108 4.350 0.004 0.000 0.280 68 E C -1.272 175.348 176.600 0.034 0.000 1.030 68 E CA -1.333 55.022 56.400 -0.075 0.000 0.812 68 E CB 1.229 30.902 29.700 -0.045 0.000 1.313 68 E HN 0.295 nan 8.360 nan 0.000 0.456 69 A N 0.745 123.605 122.820 0.066 0.000 2.586 69 A HA 0.683 5.005 4.320 0.004 0.000 0.291 69 A C -1.317 176.478 177.584 0.352 0.000 1.062 69 A CA -0.677 51.475 52.037 0.192 0.000 0.666 69 A CB 2.060 21.121 19.000 0.102 0.000 1.281 69 A HN 0.457 nan 8.150 nan 0.000 0.421 70 T N 1.684 116.452 114.554 0.356 0.000 2.812 70 T HA 0.713 5.065 4.350 0.004 0.000 0.282 70 T C -0.964 173.949 174.700 0.356 0.000 0.990 70 T CA -0.065 62.242 62.100 0.345 0.000 0.960 70 T CB 0.404 69.388 68.868 0.194 0.000 0.948 70 T HN 1.202 nan 8.240 nan 0.000 0.438 71 F N 0.497 120.523 119.950 0.128 0.000 2.613 71 F HA 0.807 5.336 4.527 0.004 0.000 0.314 71 F C -0.812 175.084 175.800 0.159 0.000 1.075 71 F CA -1.275 56.797 58.000 0.120 0.000 0.945 71 F CB 1.437 40.495 39.000 0.096 0.000 1.310 71 F HN 0.365 nan 8.300 nan 0.000 0.467 72 Q N 1.442 121.372 119.800 0.216 0.000 2.458 72 Q HA 0.638 4.980 4.340 0.004 0.000 0.282 72 Q C -2.132 174.071 176.000 0.338 0.000 1.106 72 Q CA -0.933 54.965 55.803 0.158 0.000 0.814 72 Q CB 3.406 32.215 28.738 0.117 0.000 1.425 72 Q HN 0.719 nan 8.270 nan 0.000 0.437 73 F N 0.419 120.442 119.950 0.121 0.000 2.585 73 F HA 0.368 4.897 4.527 0.004 0.000 0.319 73 F C -1.255 174.633 175.800 0.146 0.000 1.165 73 F CA -0.386 57.697 58.000 0.139 0.000 0.949 73 F CB 1.964 41.045 39.000 0.135 0.000 1.218 73 F HN 0.351 nan 8.300 nan 0.000 0.453 74 T N 6.023 120.381 114.554 -0.328 0.000 2.743 74 T HA 0.472 4.825 4.350 0.004 0.000 0.292 74 T C -0.591 173.766 174.700 -0.572 0.000 0.972 74 T CA -0.416 61.498 62.100 -0.309 0.000 0.967 74 T CB 1.049 69.820 68.868 -0.161 0.000 0.926 74 T HN 0.341 nan 8.240 nan 0.000 0.459 75 V N 4.934 124.654 119.914 -0.325 0.000 2.406 75 V HA 0.251 4.374 4.120 0.004 0.000 0.272 75 V C 0.552 176.645 176.094 -0.001 0.000 1.043 75 V CA -0.531 61.654 62.300 -0.191 0.000 0.915 75 V CB 0.811 32.728 31.823 0.156 0.000 0.988 75 V HN 0.832 nan 8.190 nan 0.000 0.466 76 E N 3.658 123.844 120.200 -0.023 0.000 2.250 76 E HA 0.556 4.909 4.350 0.004 0.000 0.265 76 E C 0.020 176.668 176.600 0.081 0.000 1.033 76 E CA -0.866 55.548 56.400 0.024 0.000 0.888 76 E CB 0.751 30.445 29.700 -0.010 0.000 1.151 76 E HN 0.454 nan 8.360 nan 0.000 0.412 77 R N 0.564 121.114 120.500 0.082 0.000 3.405 77 R HA -0.258 4.084 4.340 0.004 0.000 0.258 77 R C 0.596 176.978 176.300 0.136 0.000 1.030 77 R CA 0.072 56.227 56.100 0.092 0.000 0.691 77 R CB -1.841 28.494 30.300 0.060 0.000 1.093 77 R HN 0.577 nan 8.270 nan 0.000 0.448 78 F N 1.405 121.377 119.950 0.037 0.000 2.091 78 F HA -0.299 4.231 4.527 0.005 0.000 0.299 78 F C 2.552 178.460 175.800 0.181 0.000 1.103 78 F CA 2.306 60.344 58.000 0.064 0.000 1.228 78 F CB -0.215 38.760 39.000 -0.042 0.000 0.984 78 F HN 0.299 nan 8.300 nan 0.000 0.477 79 S N -0.145 115.713 115.700 0.264 0.000 2.465 79 S HA -0.203 4.269 4.470 0.004 0.000 0.241 79 S C 1.733 176.475 174.600 0.236 0.000 1.000 79 S CA 1.166 59.547 58.200 0.302 0.000 0.964 79 S CB -0.639 62.700 63.200 0.232 0.000 0.763 79 S HN 0.543 nan 8.310 nan 0.000 0.512 80 R N -0.001 120.578 120.500 0.131 0.000 2.393 80 R HA 0.415 4.758 4.340 0.004 0.000 0.244 80 R C -0.268 176.049 176.300 0.028 0.000 0.920 80 R CA -0.410 55.734 56.100 0.073 0.000 1.076 80 R CB -0.049 30.286 30.300 0.058 0.000 1.119 80 R HN 0.304 nan 8.270 nan 0.000 0.524 81 L N 1.333 122.560 121.223 0.007 0.000 2.540 81 L HA -0.066 4.277 4.340 0.004 0.000 0.276 81 L C 0.905 177.736 176.870 -0.066 0.000 1.212 81 L CA 0.927 55.743 54.840 -0.040 0.000 0.893 81 L CB 0.945 42.941 42.059 -0.105 0.000 1.138 81 L HN 0.164 nan 8.230 nan 0.000 0.491 82 S N 1.474 117.153 115.700 -0.035 0.000 2.882 82 S HA 0.361 4.834 4.470 0.004 0.000 0.258 82 S C 0.406 175.001 174.600 -0.009 0.000 1.081 82 S CA -0.570 57.612 58.200 -0.031 0.000 0.886 82 S CB 0.152 63.342 63.200 -0.018 0.000 0.855 82 S HN 0.592 nan 8.310 nan 0.000 0.467 83 E N 1.992 122.194 120.200 0.003 0.000 2.239 83 E HA 0.515 4.867 4.350 0.004 0.000 0.261 83 E C -0.753 175.862 176.600 0.025 0.000 1.016 83 E CA -0.401 56.007 56.400 0.013 0.000 0.882 83 E CB 1.727 31.435 29.700 0.014 0.000 1.190 83 E HN 0.258 nan 8.360 nan 0.000 0.415 84 S N 0.468 116.185 115.700 0.028 0.000 2.549 84 S HA 0.266 4.738 4.470 0.004 0.000 0.279 84 S C -0.144 174.486 174.600 0.049 0.000 1.321 84 S CA -0.665 57.559 58.200 0.040 0.000 1.054 84 S CB 0.088 63.300 63.200 0.021 0.000 0.899 84 S HN 0.331 nan 8.310 nan 0.000 0.497 85 V N 3.577 123.536 119.914 0.075 0.000 2.715 85 V HA 0.851 4.973 4.120 0.004 0.000 0.310 85 V C -0.860 175.278 176.094 0.073 0.000 1.054 85 V CA -1.038 61.331 62.300 0.115 0.000 0.928 85 V CB 1.454 33.405 31.823 0.214 0.000 1.007 85 V HN 0.743 nan 8.190 nan 0.000 0.437 86 L N 3.767 124.985 121.223 -0.007 0.000 2.386 86 L HA 0.790 5.133 4.340 0.004 0.000 0.271 86 L C 0.442 176.987 176.870 -0.541 0.000 0.993 86 L CA 0.246 54.974 54.840 -0.186 0.000 0.819 86 L CB 2.221 44.216 42.059 -0.107 0.000 1.294 86 L HN 1.177 nan 8.230 nan 0.000 0.414 87 S N 4.030 119.183 115.700 -0.912 0.000 2.669 87 S HA 0.728 5.200 4.470 0.004 0.000 0.270 87 S C -2.532 171.792 174.600 -0.460 0.000 1.225 87 S CA -1.027 56.400 58.200 -1.288 0.000 0.991 87 S CB 0.853 63.401 63.200 -1.087 0.000 0.987 87 S HN 0.489 nan 8.310 nan 0.000 0.552 88 P HA 0.345 nan 4.420 nan 0.000 0.273 88 P C -2.442 174.732 177.300 -0.210 0.000 1.250 88 P CA -1.317 61.697 63.100 -0.142 0.000 0.793 88 P CB -0.134 31.547 31.700 -0.031 0.000 1.011 89 P HA 0.104 nan 4.420 nan 0.000 0.282 89 P C -1.009 175.918 177.300 -0.621 0.000 1.249 89 P CA -0.126 62.669 63.100 -0.509 0.000 0.806 89 P CB 0.765 32.064 31.700 -0.667 0.000 0.984 90 C N 4.921 123.734 119.300 -0.811 0.000 2.319 90 C HA 0.607 5.069 4.460 0.004 0.000 0.323 90 C C -0.560 174.091 174.990 -0.565 0.000 1.277 90 C CA -0.719 57.871 59.018 -0.714 0.000 1.517 90 C CB -1.374 25.583 27.740 -1.305 0.000 2.206 90 C HN 0.412 nan 8.230 nan 0.000 0.486 91 F N 5.192 125.050 119.950 -0.153 0.000 2.411 91 F HA 0.602 5.132 4.527 0.004 0.000 0.350 91 F C 0.382 176.152 175.800 -0.050 0.000 1.114 91 F CA -0.183 57.769 58.000 -0.081 0.000 1.135 91 F CB 1.288 40.190 39.000 -0.163 0.000 1.120 91 F HN 0.307 nan 8.300 nan 0.000 0.495 92 V N 4.242 124.283 119.914 0.211 0.000 2.686 92 V HA 0.452 4.574 4.120 0.004 0.000 0.306 92 V C -0.064 176.158 176.094 0.212 0.000 1.065 92 V CA -1.323 61.027 62.300 0.083 0.000 0.894 92 V CB 1.864 33.533 31.823 -0.257 0.000 1.004 92 V HN 0.703 nan 8.190 nan 0.000 0.424 93 R N 3.448 124.016 120.500 0.114 0.000 3.758 93 R HA -0.221 4.122 4.340 0.004 0.000 0.299 93 R C 0.828 177.087 176.300 -0.069 0.000 1.182 93 R CA 1.026 57.210 56.100 0.141 0.000 0.809 93 R CB -2.156 28.276 30.300 0.220 0.000 1.249 93 R HN 1.144 nan 8.270 nan 0.000 0.497 94 N N -0.883 117.636 118.700 -0.302 0.000 2.741 94 N HA -0.236 4.507 4.740 0.004 0.000 0.251 94 N C -0.743 174.662 175.510 -0.174 0.000 1.112 94 N CA 1.086 53.810 53.050 -0.542 0.000 0.750 94 N CB -0.347 37.306 38.487 -1.390 0.000 1.119 94 N HN 0.365 nan 8.380 nan 0.000 0.561 95 L N 0.719 121.932 121.223 -0.016 0.000 2.342 95 L HA 0.593 4.936 4.340 0.004 0.000 0.271 95 L C -2.178 174.506 176.870 -0.310 0.000 1.008 95 L CA -1.790 52.934 54.840 -0.194 0.000 0.818 95 L CB 1.863 43.684 42.059 -0.398 0.000 1.296 95 L HN -0.099 nan 8.230 nan 0.000 0.427 96 P HA 0.103 nan 4.420 nan 0.000 0.287 96 P C -1.623 175.212 177.300 -0.775 0.000 1.307 96 P CA -0.295 62.300 63.100 -0.842 0.000 0.777 96 P CB 0.242 31.539 31.700 -0.670 0.000 0.883 97 W N 4.154 125.101 121.300 -0.589 0.000 2.520 97 W HA 0.509 5.174 4.660 0.007 0.000 0.323 97 W C 0.458 176.759 176.519 -0.362 0.000 1.062 97 W CA -0.309 56.799 57.345 -0.395 0.000 1.215 97 W CB 1.859 31.126 29.460 -0.321 0.000 1.340 97 W HN 0.161 nan 8.180 nan 0.000 0.516 98 K N 2.622 123.083 120.400 0.102 0.000 2.477 98 K HA 0.593 4.915 4.320 0.004 0.000 0.255 98 K C -1.095 175.688 176.600 0.306 0.000 0.952 98 K CA -1.076 55.289 56.287 0.130 0.000 0.826 98 K CB 2.642 35.106 32.500 -0.058 0.000 1.331 98 K HN 0.327 nan 8.250 nan 0.000 0.437 99 I N 2.410 123.147 120.570 0.278 0.000 2.365 99 I HA 0.310 4.482 4.170 0.004 0.000 0.291 99 I C -0.326 175.858 176.117 0.112 0.000 1.004 99 I CA -0.423 61.033 61.300 0.260 0.000 1.311 99 I CB 1.170 39.321 38.000 0.251 0.000 1.401 99 I HN 0.433 nan 8.210 nan 0.000 0.491 100 M N 7.383 127.118 119.600 0.224 0.000 2.253 100 M HA 0.595 5.078 4.480 0.004 0.000 0.314 100 M C -1.874 174.553 176.300 0.211 0.000 1.019 100 M CA -0.543 54.863 55.300 0.177 0.000 0.932 100 M CB 1.620 34.345 32.600 0.209 0.000 1.606 100 M HN 0.292 nan 8.290 nan 0.000 0.430 101 V N 6.456 126.411 119.914 0.069 0.000 2.789 101 V HA 0.720 4.842 4.120 0.004 0.000 0.311 101 V C -0.501 175.651 176.094 0.096 0.000 1.073 101 V CA -0.666 61.620 62.300 -0.024 0.000 0.921 101 V CB 2.068 33.622 31.823 -0.448 0.000 1.009 101 V HN 1.040 nan 8.190 nan 0.000 0.426 102 M N 3.665 123.371 119.600 0.176 0.000 2.562 102 M HA 0.681 5.163 4.480 0.004 0.000 0.281 102 M C -3.314 173.092 176.300 0.178 0.000 1.195 102 M CA -1.595 53.798 55.300 0.154 0.000 0.888 102 M CB 2.805 35.493 32.600 0.148 0.000 1.731 102 M HN 0.329 nan 8.290 nan 0.000 0.493 103 P HA 0.466 nan 4.420 nan 0.000 0.282 103 P C -1.379 175.847 177.300 -0.123 0.000 1.249 103 P CA -0.261 62.729 63.100 -0.184 0.000 0.806 103 P CB 1.107 32.440 31.700 -0.613 0.000 0.984 104 R N 1.697 122.058 120.500 -0.232 0.000 2.837 104 R HA 0.672 5.014 4.340 0.004 0.000 0.271 104 R C -0.408 175.670 176.300 -0.370 0.000 0.993 104 R CA -0.601 55.457 56.100 -0.071 0.000 0.931 104 R CB 1.100 31.461 30.300 0.102 0.000 1.206 104 R HN 0.419 nan 8.270 nan 0.000 0.474 113 K N 0.141 120.217 120.400 -0.540 0.000 11.093 113 K HA -0.245 4.077 4.320 0.004 0.000 0.522 113 K C -0.480 176.101 176.600 -0.033 0.000 0.412 113 K CA 2.343 58.468 56.287 -0.271 0.000 1.899 113 K CB -1.604 30.619 32.500 -0.462 0.000 0.786 113 K HN 1.009 nan 8.250 nan 0.000 1.241 114 S N -0.851 114.802 115.700 -0.078 0.000 2.627 114 S HA 0.727 5.199 4.470 0.004 0.000 0.283 114 S C -0.643 174.153 174.600 0.327 0.000 1.127 114 S CA -0.454 57.839 58.200 0.156 0.000 0.863 114 S CB 2.392 65.651 63.200 0.099 0.000 1.121 114 S HN 0.365 nan 8.310 nan 0.000 0.479 115 V N 1.812 121.968 119.914 0.404 0.000 2.364 115 V HA 0.615 4.738 4.120 0.004 0.000 0.272 115 V C 1.014 177.342 176.094 0.390 0.000 1.036 115 V CA -0.073 62.519 62.300 0.487 0.000 0.880 115 V CB 0.705 32.795 31.823 0.444 0.000 0.991 115 V HN 1.084 nan 8.190 nan 0.000 0.460 116 G N 4.614 113.625 108.800 0.352 0.000 2.339 116 G HA2 0.514 4.477 3.960 0.004 0.000 0.287 116 G HA3 0.514 4.477 3.960 0.004 0.000 0.287 116 G C -1.072 173.990 174.900 0.270 0.000 1.163 116 G CA -0.085 45.208 45.100 0.322 0.000 0.872 116 G HN 0.455 nan 8.290 nan 0.000 0.464 117 F N 3.975 123.752 119.950 -0.288 0.000 2.612 117 F HA 0.713 5.242 4.527 0.004 0.000 0.332 117 F C -1.834 173.664 175.800 -0.502 0.000 1.167 117 F CA -2.619 55.222 58.000 -0.266 0.000 0.970 117 F CB 1.003 39.792 39.000 -0.353 0.000 1.234 117 F HN 0.333 nan 8.300 nan 0.000 0.453 118 F N 5.458 125.593 119.950 0.308 0.000 2.603 118 F HA 0.642 5.172 4.527 0.005 0.000 0.317 118 F C -1.053 174.846 175.800 0.165 0.000 1.066 118 F CA -1.305 56.763 58.000 0.113 0.000 0.941 118 F CB 1.705 40.751 39.000 0.076 0.000 1.291 118 F HN 0.268 nan 8.300 nan 0.000 0.472 119 L N 2.210 123.667 121.223 0.389 0.000 2.296 119 L HA 0.511 4.854 4.340 0.004 0.000 0.286 119 L C -0.698 176.473 176.870 0.503 0.000 1.023 119 L CA -0.269 54.822 54.840 0.420 0.000 0.812 119 L CB 1.394 43.708 42.059 0.426 0.000 1.223 119 L HN 0.722 nan 8.230 nan 0.000 0.421 120 Q N 4.431 124.441 119.800 0.350 0.000 2.306 120 Q HA 0.572 4.915 4.340 0.004 0.000 0.265 120 Q C -1.747 174.231 176.000 -0.037 0.000 1.022 120 Q CA -0.696 55.242 55.803 0.225 0.000 0.853 120 Q CB 1.978 30.785 28.738 0.114 0.000 1.327 120 Q HN 0.852 nan 8.270 nan 0.000 0.449 121 C N 4.465 123.653 119.300 -0.186 0.000 2.431 121 C HA 0.420 4.883 4.460 0.004 0.000 0.321 121 C C 0.187 174.831 174.990 -0.577 0.000 1.202 121 C CA -0.187 58.367 59.018 -0.772 0.000 1.398 121 C CB -0.166 26.699 27.740 -1.457 0.000 2.047 121 C HN 1.187 nan 8.230 nan 0.000 0.465 122 N N 2.713 120.938 118.700 -0.791 0.000 2.716 122 N HA -0.247 4.495 4.740 0.004 0.000 0.250 122 N C 1.048 176.295 175.510 -0.439 0.000 1.033 122 N CA 0.566 53.136 53.050 -0.799 0.000 0.727 122 N CB -0.206 37.353 38.487 -1.547 0.000 0.950 122 N HN 0.969 nan 8.380 nan 0.000 0.541 123 A N -0.099 122.593 122.820 -0.214 0.000 2.014 123 A HA -0.127 4.196 4.320 0.004 0.000 0.218 123 A C 1.854 179.414 177.584 -0.041 0.000 1.163 123 A CA 1.603 53.615 52.037 -0.041 0.000 0.652 123 A CB -0.142 18.844 19.000 -0.025 0.000 0.808 123 A HN 0.580 nan 8.150 nan 0.000 0.449 124 E N 0.562 120.701 120.200 -0.102 0.000 2.152 124 E HA -0.020 4.333 4.350 0.004 0.000 0.192 124 E C 1.111 177.680 176.600 -0.051 0.000 0.983 124 E CA 0.662 57.021 56.400 -0.068 0.000 0.818 124 E CB -0.226 29.424 29.700 -0.083 0.000 0.758 124 E HN 0.408 nan 8.360 nan 0.000 0.467 125 S N 0.844 116.484 115.700 -0.099 0.000 2.552 125 S HA -0.072 4.401 4.470 0.004 0.000 0.289 125 S C 0.586 175.210 174.600 0.041 0.000 1.304 125 S CA 0.231 58.389 58.200 -0.069 0.000 1.063 125 S CB 0.377 63.458 63.200 -0.199 0.000 0.848 125 S HN 0.391 nan 8.310 nan 0.000 0.499 126 D N 2.891 123.321 120.400 0.050 0.000 2.328 126 D HA 0.027 4.670 4.640 0.004 0.000 0.226 126 D C 0.600 176.962 176.300 0.103 0.000 1.066 126 D CA -0.064 53.982 54.000 0.076 0.000 0.861 126 D CB -0.221 40.607 40.800 0.047 0.000 0.912 126 D HN 0.308 nan 8.370 nan 0.000 0.521 127 S N 0.223 116.017 115.700 0.156 0.000 2.564 127 S HA 0.216 4.689 4.470 0.004 0.000 0.278 127 S C 1.044 175.785 174.600 0.236 0.000 1.333 127 S CA 0.101 58.435 58.200 0.224 0.000 1.048 127 S CB 0.841 64.225 63.200 0.307 0.000 0.900 127 S HN 0.335 nan 8.310 nan 0.000 0.505 128 T N 0.014 114.581 114.554 0.022 0.000 3.145 128 T HA 0.197 4.550 4.350 0.004 0.000 0.281 128 T C 1.103 175.733 174.700 -0.117 0.000 1.003 128 T CA 0.219 62.074 62.100 -0.408 0.000 0.901 128 T CB -0.210 68.257 68.868 -0.669 0.000 1.112 128 T HN 0.578 nan 8.240 nan 0.000 0.535 129 S N 0.096 115.875 115.700 0.131 0.000 2.511 129 S HA 0.202 4.675 4.470 0.004 0.000 0.214 129 S C 0.858 175.555 174.600 0.161 0.000 0.997 129 S CA -1.065 57.250 58.200 0.192 0.000 0.908 129 S CB -0.519 62.922 63.200 0.403 0.000 0.803 129 S HN 0.725 nan 8.310 nan 0.000 0.504 130 W N 3.097 124.454 121.300 0.095 0.000 2.237 130 W HA 0.709 5.371 4.660 0.003 0.000 0.335 130 W C -0.559 176.043 176.519 0.138 0.000 1.230 130 W CA -0.492 56.888 57.345 0.059 0.000 1.253 130 W CB 0.153 29.632 29.460 0.031 0.000 1.129 130 W HN 0.311 nan 8.180 nan 0.000 0.590 131 S N 1.741 117.587 115.700 0.244 0.000 2.537 131 S HA 0.559 5.032 4.470 0.004 0.000 0.271 131 S C -1.608 173.198 174.600 0.344 0.000 1.148 131 S CA -0.837 57.429 58.200 0.111 0.000 0.868 131 S CB 1.301 64.473 63.200 -0.047 0.000 1.115 131 S HN 1.008 nan 8.310 nan 0.000 0.461 132 C N 3.828 123.361 119.300 0.387 0.000 2.716 132 C HA 0.583 5.046 4.460 0.004 0.000 0.366 132 C C -1.016 174.238 174.990 0.441 0.000 1.073 132 C CA -0.276 58.992 59.018 0.417 0.000 1.260 132 C CB 0.400 28.418 27.740 0.464 0.000 1.755 132 C HN 1.114 nan 8.230 nan 0.000 0.475 133 H N 3.491 122.730 119.070 0.281 0.000 2.502 133 H HA 0.733 5.291 4.556 0.004 0.000 0.327 133 H C -0.192 175.299 175.328 0.272 0.000 1.099 133 H CA 0.899 57.089 56.048 0.237 0.000 1.323 133 H CB 1.829 31.651 29.762 0.100 0.000 1.450 133 H HN 1.014 nan 8.280 nan 0.000 0.502 134 A N 4.442 127.377 122.820 0.191 0.000 2.587 134 A HA 0.445 4.768 4.320 0.004 0.000 0.293 134 A C -1.207 176.471 177.584 0.156 0.000 1.087 134 A CA -0.786 51.376 52.037 0.208 0.000 0.692 134 A CB 1.984 21.052 19.000 0.113 0.000 1.291 134 A HN 0.737 nan 8.150 nan 0.000 0.407 135 Q N -0.435 119.406 119.800 0.068 0.000 2.345 135 Q HA 0.764 5.106 4.340 0.004 0.000 0.268 135 Q C -0.566 175.405 176.000 -0.049 0.000 1.054 135 Q CA -0.730 55.105 55.803 0.054 0.000 0.835 135 Q CB 2.501 31.265 28.738 0.043 0.000 1.339 135 Q HN 1.250 nan 8.270 nan 0.000 0.447 136 A N 0.982 123.809 122.820 0.012 0.000 2.606 136 A HA 0.687 5.009 4.320 0.004 0.000 0.293 136 A C -1.546 176.073 177.584 0.059 0.000 1.082 136 A CA -0.526 51.490 52.037 -0.035 0.000 0.685 136 A CB 1.653 20.659 19.000 0.010 0.000 1.284 136 A HN 0.388 nan 8.150 nan 0.000 0.408 137 V N 1.679 121.641 119.914 0.080 0.000 2.350 137 V HA 0.414 4.537 4.120 0.004 0.000 0.285 137 V C -1.058 175.093 176.094 0.094 0.000 1.014 137 V CA -0.335 62.041 62.300 0.127 0.000 0.831 137 V CB 1.003 32.946 31.823 0.200 0.000 1.000 137 V HN 0.655 nan 8.190 nan 0.000 0.433 138 L N 5.563 126.819 121.223 0.056 0.000 2.257 138 L HA 0.563 4.905 4.340 0.004 0.000 0.290 138 L C -0.011 176.985 176.870 0.211 0.000 1.044 138 L CA 0.324 55.108 54.840 -0.093 0.000 0.810 138 L CB 1.035 42.742 42.059 -0.587 0.000 1.193 138 L HN 0.608 nan 8.230 nan 0.000 0.425 139 K N 3.810 124.419 120.400 0.349 0.000 2.422 139 K HA 0.652 4.974 4.320 0.004 0.000 0.251 139 K C -1.281 175.446 176.600 0.212 0.000 0.933 139 K CA -0.534 55.946 56.287 0.322 0.000 0.798 139 K CB 1.544 34.139 32.500 0.159 0.000 1.238 139 K HN 0.477 nan 8.250 nan 0.000 0.428 140 I N 5.495 126.148 120.570 0.137 0.000 2.330 140 I HA 0.232 4.404 4.170 0.004 0.000 0.289 140 I C -0.019 176.116 176.117 0.031 0.000 1.001 140 I CA -1.029 60.147 61.300 -0.206 0.000 1.193 140 I CB 1.163 38.957 38.000 -0.344 0.000 1.345 140 I HN 0.523 nan 8.210 nan 0.000 0.461 141 I N 5.972 126.509 120.570 -0.055 0.000 2.618 141 I HA -0.008 4.165 4.170 0.004 0.000 0.284 141 I C 0.566 176.732 176.117 0.082 0.000 1.146 141 I CA 0.347 61.663 61.300 0.026 0.000 1.425 141 I CB 0.073 38.057 38.000 -0.026 0.000 1.383 141 I HN 0.606 nan 8.210 nan 0.000 0.562 142 N N 6.366 125.058 118.700 -0.013 0.000 2.457 142 N HA 0.020 4.763 4.740 0.004 0.000 0.250 142 N C 0.704 176.084 175.510 -0.218 0.000 0.982 142 N CA -0.363 52.501 53.050 -0.312 0.000 0.941 142 N CB 0.859 39.026 38.487 -0.534 0.000 1.120 142 N HN 0.522 nan 8.380 nan 0.000 0.505 143 Y N 3.929 124.106 120.300 -0.205 0.000 2.421 143 Y HA 0.088 4.640 4.550 0.004 0.000 0.292 143 Y C 1.543 177.359 175.900 -0.141 0.000 1.136 143 Y CA 0.821 58.834 58.100 -0.146 0.000 1.255 143 Y CB -0.010 38.374 38.460 -0.127 0.000 0.991 143 Y HN 0.400 nan 8.280 nan 0.000 0.552 144 R N -0.087 119.949 120.500 -0.773 0.000 2.127 144 R HA 0.035 4.378 4.340 0.004 0.000 0.217 144 R C -0.357 175.762 176.300 -0.303 0.000 1.074 144 R CA 1.088 56.847 56.100 -0.568 0.000 0.991 144 R CB 0.156 30.049 30.300 -0.678 0.000 0.895 144 R HN 0.251 nan 8.270 nan 0.000 0.450 145 D N -0.528 119.701 120.400 -0.285 0.000 2.419 145 D HA 0.003 4.645 4.640 0.004 0.000 0.219 145 D C -0.807 175.401 176.300 -0.153 0.000 1.349 145 D CA -0.323 53.567 54.000 -0.184 0.000 0.964 145 D CB 1.201 41.892 40.800 -0.182 0.000 1.463 145 D HN -0.157 nan 8.370 nan 0.000 0.573 146 D N 2.064 122.405 120.400 -0.098 0.000 2.263 146 D HA -0.106 4.536 4.640 0.004 0.000 0.208 146 D C 1.196 177.469 176.300 -0.044 0.000 0.971 146 D CA 1.116 55.078 54.000 -0.063 0.000 0.867 146 D CB 0.508 41.283 40.800 -0.041 0.000 0.929 146 D HN 0.472 nan 8.370 nan 0.000 0.492 147 E N -0.470 119.699 120.200 -0.053 0.000 2.418 147 E HA -0.091 4.262 4.350 0.004 0.000 0.197 147 E C 1.276 177.864 176.600 -0.019 0.000 1.026 147 E CA 0.505 56.886 56.400 -0.032 0.000 0.862 147 E CB 0.243 29.921 29.700 -0.037 0.000 0.799 147 E HN 0.219 nan 8.360 nan 0.000 0.518 148 K N 0.475 120.845 120.400 -0.051 0.000 2.374 148 K HA 0.163 4.485 4.320 0.004 0.000 0.196 148 K C 0.482 177.122 176.600 0.066 0.000 1.023 148 K CA 0.033 56.296 56.287 -0.041 0.000 1.103 148 K CB 0.724 33.112 32.500 -0.187 0.000 0.848 148 K HN -0.113 nan 8.250 nan 0.000 0.528 149 S N 1.425 117.172 115.700 0.080 0.000 2.560 149 S HA 0.103 4.576 4.470 0.004 0.000 0.284 149 S C -0.319 174.476 174.600 0.325 0.000 1.327 149 S CA -0.234 58.101 58.200 0.226 0.000 1.055 149 S CB 0.174 63.440 63.200 0.111 0.000 0.868 149 S HN 0.162 nan 8.310 nan 0.000 0.506 150 F N 3.067 123.167 119.950 0.249 0.000 2.436 150 F HA 0.566 5.097 4.527 0.006 0.000 0.340 150 F C 0.235 176.142 175.800 0.179 0.000 1.113 150 F CA -0.509 57.565 58.000 0.123 0.000 1.022 150 F CB 0.994 39.996 39.000 0.003 0.000 1.128 150 F HN 0.563 nan 8.300 nan 0.000 0.466 151 S N 6.141 121.423 115.700 -0.696 0.000 2.595 151 S HA 0.856 5.328 4.470 0.004 0.000 0.281 151 S C -1.123 173.056 174.600 -0.701 0.000 1.117 151 S CA -1.055 56.909 58.200 -0.392 0.000 0.873 151 S CB 2.537 65.675 63.200 -0.104 0.000 1.108 151 S HN 0.768 nan 8.310 nan 0.000 0.477 152 R N 0.171 120.454 120.500 -0.362 0.000 2.771 152 R HA 0.615 4.958 4.340 0.004 0.000 0.274 152 R C -0.849 175.448 176.300 -0.005 0.000 0.987 152 R CA -0.973 54.901 56.100 -0.377 0.000 0.908 152 R CB 2.234 32.010 30.300 -0.874 0.000 1.213 152 R HN 0.894 nan 8.270 nan 0.000 0.468 153 R N 2.110 122.666 120.500 0.092 0.000 2.787 153 R HA 0.725 5.068 4.340 0.004 0.000 0.271 153 R C -0.311 176.173 176.300 0.307 0.000 0.993 153 R CA -0.820 55.389 56.100 0.183 0.000 0.993 153 R CB 1.240 31.609 30.300 0.115 0.000 1.155 153 R HN 0.643 nan 8.270 nan 0.000 0.486 154 I N -2.555 118.170 120.570 0.257 0.000 3.074 154 I HA 0.657 4.830 4.170 0.004 0.000 0.310 154 I C -1.000 175.208 176.117 0.153 0.000 1.153 154 I CA -0.989 60.463 61.300 0.253 0.000 0.993 154 I CB 2.669 40.869 38.000 0.333 0.000 1.237 154 I HN 0.612 nan 8.210 nan 0.000 0.443 155 S N 1.318 117.056 115.700 0.064 0.000 2.677 155 S HA 0.647 5.120 4.470 0.004 0.000 0.283 155 S C -1.464 173.004 174.600 -0.220 0.000 1.159 155 S CA -0.294 57.920 58.200 0.023 0.000 1.001 155 S CB 0.586 63.850 63.200 0.106 0.000 1.032 155 S HN 0.952 nan 8.310 nan 0.000 0.487 156 H N 2.784 121.523 119.070 -0.551 0.000 3.046 156 H HA 0.563 5.121 4.556 0.004 0.000 0.363 156 H C -1.710 173.079 175.328 -0.897 0.000 1.203 156 H CA -0.595 54.915 56.048 -0.896 0.000 1.169 156 H CB 1.145 30.164 29.762 -1.238 0.000 1.851 156 H HN 0.569 nan 8.280 nan 0.000 0.546 157 L N 5.244 125.696 121.223 -1.286 0.000 2.268 157 L HA 0.409 4.752 4.340 0.004 0.000 0.289 157 L C -1.478 174.924 176.870 -0.780 0.000 1.064 157 L CA -0.003 54.419 54.840 -0.697 0.000 0.824 157 L CB -0.714 41.160 42.059 -0.308 0.000 1.202 157 L HN 0.443 nan 8.230 nan 0.000 0.433 158 F N 6.562 126.369 119.950 -0.238 0.000 2.412 158 F HA 0.554 5.083 4.527 0.003 0.000 0.348 158 F C 0.205 175.943 175.800 -0.104 0.000 1.102 158 F CA 0.048 58.062 58.000 0.024 0.000 1.196 158 F CB 0.665 39.846 39.000 0.302 0.000 1.144 158 F HN 0.501 nan 8.300 nan 0.000 0.541 159 F N -0.089 119.564 119.950 -0.494 0.000 2.779 159 F HA 0.279 4.808 4.527 0.004 0.000 0.316 159 F C 0.999 176.297 175.800 -0.836 0.000 1.164 159 F CA -1.234 56.009 58.000 -1.261 0.000 0.924 159 F CB 0.459 39.021 39.000 -0.730 0.000 1.348 159 F HN 0.495 nan 8.300 nan 0.000 0.467 160 H N 0.581 119.145 119.070 -0.843 0.000 2.390 160 H HA -0.080 4.479 4.556 0.004 0.000 0.298 160 H C 0.545 175.681 175.328 -0.320 0.000 1.106 160 H CA 2.456 58.376 56.048 -0.213 0.000 1.297 160 H CB -0.274 29.502 29.762 0.024 0.000 1.375 160 H HN 0.749 nan 8.280 nan 0.000 0.509 161 K N 0.386 119.976 120.400 -1.350 0.000 2.400 161 K HA 0.074 4.397 4.320 0.004 0.000 0.194 161 K C 0.150 176.254 176.600 -0.826 0.000 1.033 161 K CA 0.485 56.169 56.287 -1.005 0.000 1.021 161 K CB 0.549 32.539 32.500 -0.850 0.000 0.808 161 K HN 0.460 nan 8.250 nan 0.000 0.505 162 E N 1.234 120.788 120.200 -1.077 0.000 3.626 162 E HA 0.020 4.372 4.350 0.004 0.000 0.245 162 E C -0.674 175.836 176.600 -0.150 0.000 1.236 162 E CA -0.168 55.949 56.400 -0.472 0.000 1.072 162 E CB 0.560 30.055 29.700 -0.341 0.000 1.309 162 E HN 0.215 nan 8.360 nan 0.000 0.400 163 N N 0.711 119.409 118.700 -0.004 0.000 2.398 163 N HA -0.059 4.683 4.740 0.004 0.000 0.188 163 N C -0.307 175.484 175.510 0.467 0.000 1.122 163 N CA 0.207 53.450 53.050 0.321 0.000 0.866 163 N CB 0.243 38.921 38.487 0.319 0.000 0.970 163 N HN 0.266 nan 8.380 nan 0.000 0.462 164 D N -2.667 117.910 120.400 0.295 0.000 2.602 164 D HA 0.407 5.049 4.640 0.004 0.000 0.236 164 D C -1.495 174.921 176.300 0.194 0.000 1.209 164 D CA -0.833 53.382 54.000 0.358 0.000 0.831 164 D CB 1.014 41.928 40.800 0.189 0.000 1.478 164 D HN 0.120 nan 8.370 nan 0.000 0.438 165 W N 1.069 122.392 121.300 0.038 0.000 3.363 165 W HA 0.503 5.166 4.660 0.004 0.000 0.306 165 W C -0.966 175.580 176.519 0.046 0.000 1.253 165 W CA -0.081 57.156 57.345 -0.180 0.000 1.195 165 W CB 1.778 30.771 29.460 -0.779 0.000 1.366 165 W HN 0.947 nan 8.180 nan 0.000 0.551 166 G N 1.851 110.371 108.800 -0.468 0.000 2.552 166 G HA2 0.426 4.389 3.960 0.004 0.000 0.137 166 G HA3 0.426 4.389 3.960 0.004 0.000 0.137 166 G C -2.343 171.821 174.900 -1.228 0.000 1.135 166 G CA -0.652 44.048 45.100 -0.667 0.000 1.047 166 G HN 0.258 nan 8.290 nan 0.000 0.501 167 F N 0.886 120.381 119.950 -0.759 0.000 2.557 167 F HA 0.514 5.043 4.527 0.004 0.000 0.316 167 F C 1.230 176.754 175.800 -0.460 0.000 1.141 167 F CA -0.116 57.640 58.000 -0.407 0.000 0.922 167 F CB 2.481 41.453 39.000 -0.047 0.000 1.194 167 F HN 0.489 nan 8.300 nan 0.000 0.443 168 S N 0.412 116.141 115.700 0.049 0.000 2.436 168 S HA -0.084 4.388 4.470 0.004 0.000 0.228 168 S C 0.671 175.395 174.600 0.205 0.000 1.014 168 S CA 0.743 59.084 58.200 0.235 0.000 0.950 168 S CB -0.253 63.108 63.200 0.268 0.000 0.784 168 S HN 0.758 nan 8.310 nan 0.000 0.504 169 N N -0.470 118.351 118.700 0.200 0.000 2.735 169 N HA 0.263 5.006 4.740 0.004 0.000 0.312 169 N C 0.104 175.725 175.510 0.184 0.000 1.843 169 N CA -0.365 52.788 53.050 0.172 0.000 0.945 169 N CB 0.009 38.563 38.487 0.112 0.000 1.299 169 N HN 0.258 nan 8.380 nan 0.000 0.489 170 F N 1.583 121.604 119.950 0.119 0.000 2.134 170 F HA 0.166 4.695 4.527 0.004 0.000 0.299 170 F C 0.366 176.207 175.800 0.068 0.000 1.097 170 F CA 1.319 59.374 58.000 0.091 0.000 1.264 170 F CB 0.279 39.415 39.000 0.226 0.000 1.001 170 F HN 0.209 nan 8.300 nan 0.000 0.479 171 M N -1.124 118.604 119.600 0.213 0.000 2.603 171 M HA 0.412 4.894 4.480 0.004 0.000 0.275 171 M C -0.889 175.419 176.300 0.012 0.000 1.226 171 M CA -0.801 54.474 55.300 -0.041 0.000 0.870 171 M CB 2.038 34.602 32.600 -0.061 0.000 1.716 171 M HN -0.145 nan 8.290 nan 0.000 0.482 172 A N 1.538 124.314 122.820 -0.074 0.000 2.477 172 A HA 0.056 4.379 4.320 0.004 0.000 0.246 172 A C 0.555 178.182 177.584 0.073 0.000 1.078 172 A CA -0.127 51.917 52.037 0.012 0.000 0.770 172 A CB 0.052 19.034 19.000 -0.030 0.000 1.011 172 A HN 1.080 nan 8.150 nan 0.000 0.494 173 W N 2.590 123.874 121.300 -0.026 0.000 2.363 173 W HA -0.209 4.454 4.660 0.005 0.000 0.296 173 W C 2.009 178.545 176.519 0.028 0.000 1.212 173 W CA 2.308 59.665 57.345 0.020 0.000 1.260 173 W CB -0.315 29.123 29.460 -0.037 0.000 1.131 173 W HN 0.891 nan 8.180 nan 0.000 0.530 174 S N -0.302 115.521 115.700 0.204 0.000 2.419 174 S HA -0.266 4.207 4.470 0.004 0.000 0.233 174 S C 1.669 176.280 174.600 0.018 0.000 1.016 174 S CA 1.543 59.814 58.200 0.119 0.000 0.974 174 S CB -0.556 62.706 63.200 0.103 0.000 0.786 174 S HN 0.520 nan 8.310 nan 0.000 0.492 175 E N 0.967 121.146 120.200 -0.035 0.000 2.051 175 E HA -0.064 4.289 4.350 0.004 0.000 0.189 175 E C 1.908 178.445 176.600 -0.105 0.000 0.979 175 E CA 1.069 57.427 56.400 -0.070 0.000 0.803 175 E CB -0.111 29.507 29.700 -0.137 0.000 0.761 175 E HN 0.407 nan 8.360 nan 0.000 0.451 176 V N 1.334 121.094 119.914 -0.256 0.000 2.407 176 V HA -0.229 3.893 4.120 0.004 0.000 0.248 176 V C 2.550 178.499 176.094 -0.241 0.000 1.055 176 V CA 2.177 64.256 62.300 -0.369 0.000 1.049 176 V CB -0.836 30.670 31.823 -0.529 0.000 0.662 176 V HN 0.547 nan 8.190 nan 0.000 0.455 177 T N -3.003 111.414 114.554 -0.228 0.000 3.129 177 T HA 0.004 4.357 4.350 0.004 0.000 0.251 177 T C 0.705 175.397 174.700 -0.013 0.000 1.117 177 T CA -0.005 62.022 62.100 -0.122 0.000 1.034 177 T CB -0.295 68.513 68.868 -0.100 0.000 0.968 177 T HN 0.377 nan 8.240 nan 0.000 0.526 178 D N 3.703 124.106 120.400 0.005 0.000 2.363 178 D HA 0.093 4.735 4.640 0.004 0.000 0.263 178 D C -1.000 175.319 176.300 0.033 0.000 1.258 178 D CA -2.060 51.958 54.000 0.029 0.000 0.907 178 D CB 1.681 42.501 40.800 0.033 0.000 1.107 178 D HN 0.125 nan 8.370 nan 0.000 0.495 179 P HA -0.131 nan 4.420 nan 0.000 0.223 179 P C 0.485 177.794 177.300 0.014 0.000 1.144 179 P CA 0.859 63.979 63.100 0.032 0.000 0.783 179 P CB 0.542 32.261 31.700 0.032 0.000 0.771 180 E N -0.291 119.906 120.200 -0.004 0.000 2.474 180 E HA 0.011 4.364 4.350 0.004 0.000 0.194 180 E C 1.619 178.172 176.600 -0.078 0.000 1.041 180 E CA 0.370 56.749 56.400 -0.035 0.000 0.874 180 E CB -0.048 29.637 29.700 -0.025 0.000 0.914 180 E HN 0.296 nan 8.360 nan 0.000 0.498 181 K N -0.194 120.167 120.400 -0.065 0.000 2.305 181 K HA 0.069 4.391 4.320 0.004 0.000 0.199 181 K C 1.315 177.674 176.600 -0.402 0.000 1.047 181 K CA 0.808 57.021 56.287 -0.123 0.000 0.976 181 K CB 0.310 32.867 32.500 0.096 0.000 0.765 181 K HN 0.247 nan 8.250 nan 0.000 0.474 182 G N 0.686 109.265 108.800 -0.367 0.000 2.141 182 G HA2 -0.248 3.715 3.960 0.004 0.000 0.231 182 G HA3 -0.248 3.715 3.960 0.004 0.000 0.231 182 G C 0.662 175.215 174.900 -0.578 0.000 0.984 182 G CA 0.078 44.789 45.100 -0.648 0.000 0.660 182 G HN 0.292 nan 8.290 nan 0.000 0.525 183 F N -0.275 119.617 119.950 -0.098 0.000 2.656 183 F HA 0.531 5.060 4.527 0.004 0.000 0.291 183 F C 1.377 177.110 175.800 -0.111 0.000 1.122 183 F CA 0.166 58.093 58.000 -0.123 0.000 1.427 183 F CB 0.586 39.445 39.000 -0.235 0.000 1.125 183 F HN 0.249 nan 8.300 nan 0.000 0.583 184 I N 0.080 120.721 120.570 0.118 0.000 2.569 184 I HA 0.360 4.532 4.170 0.004 0.000 0.296 184 I C -1.597 174.534 176.117 0.023 0.000 1.028 184 I CA -0.585 60.709 61.300 -0.010 0.000 1.082 184 I CB 1.755 39.710 38.000 -0.075 0.000 1.264 184 I HN -0.150 nan 8.210 nan 0.000 0.429 185 D N 5.402 125.714 120.400 -0.147 0.000 2.891 185 D HA 0.220 4.862 4.640 0.004 0.000 0.224 185 D C -0.553 175.638 176.300 -0.180 0.000 1.321 185 D CA 0.013 53.858 54.000 -0.259 0.000 0.929 185 D CB 1.180 41.539 40.800 -0.735 0.000 1.551 185 D HN 0.571 nan 8.370 nan 0.000 0.574 186 D N 3.512 123.846 120.400 -0.110 0.000 2.837 186 D HA -0.228 4.415 4.640 0.004 0.000 0.230 186 D C -0.203 176.074 176.300 -0.038 0.000 1.152 186 D CA 1.537 55.495 54.000 -0.070 0.000 0.736 186 D CB -0.930 39.816 40.800 -0.090 0.000 1.084 186 D HN 0.676 nan 8.370 nan 0.000 0.429 187 D N -1.078 119.311 120.400 -0.017 0.000 2.837 187 D HA -0.230 4.413 4.640 0.004 0.000 0.230 187 D C -0.708 175.615 176.300 0.038 0.000 1.152 187 D CA 1.316 55.337 54.000 0.036 0.000 0.736 187 D CB -0.620 40.219 40.800 0.065 0.000 1.084 187 D HN 0.658 nan 8.370 nan 0.000 0.429 188 K N -0.599 119.774 120.400 -0.046 0.000 2.324 188 K HA 0.688 5.010 4.320 0.004 0.000 0.253 188 K C -0.607 175.887 176.600 -0.175 0.000 0.932 188 K CA -0.943 55.299 56.287 -0.075 0.000 0.799 188 K CB 2.788 35.226 32.500 -0.103 0.000 1.154 188 K HN -0.137 nan 8.250 nan 0.000 0.425 189 V N 1.936 121.713 119.914 -0.228 0.000 2.588 189 V HA 0.303 4.425 4.120 0.004 0.000 0.304 189 V C -0.547 175.364 176.094 -0.305 0.000 1.042 189 V CA -0.796 61.249 62.300 -0.424 0.000 0.877 189 V CB 2.124 33.367 31.823 -0.966 0.000 0.996 189 V HN 0.777 nan 8.190 nan 0.000 0.425 190 T N 5.479 119.829 114.554 -0.341 0.000 2.767 190 T HA 0.654 5.006 4.350 0.004 0.000 0.284 190 T C -0.630 173.825 174.700 -0.408 0.000 0.973 190 T CA 0.038 62.007 62.100 -0.220 0.000 0.996 190 T CB 0.390 69.188 68.868 -0.117 0.000 0.927 190 T HN 0.304 nan 8.240 nan 0.000 0.456 191 F N 1.841 121.667 119.950 -0.206 0.000 2.458 191 F HA 0.556 5.086 4.527 0.004 0.000 0.330 191 F C 0.700 176.446 175.800 -0.089 0.000 1.082 191 F CA -0.898 56.928 58.000 -0.290 0.000 0.995 191 F CB 1.538 40.210 39.000 -0.547 0.000 1.170 191 F HN 0.453 nan 8.300 nan 0.000 0.478 192 E N 1.766 122.055 120.200 0.148 0.000 2.314 192 E HA 0.670 5.023 4.350 0.004 0.000 0.272 192 E C -2.092 174.554 176.600 0.077 0.000 0.884 192 E CA -0.670 55.766 56.400 0.060 0.000 0.753 192 E CB 2.510 32.234 29.700 0.040 0.000 1.213 192 E HN 0.440 nan 8.360 nan 0.000 0.432 193 V N 4.442 124.225 119.914 -0.218 0.000 2.577 193 V HA 0.408 4.530 4.120 0.004 0.000 0.303 193 V C -1.128 174.944 176.094 -0.037 0.000 1.042 193 V CA -0.795 61.394 62.300 -0.185 0.000 0.872 193 V CB 1.543 33.135 31.823 -0.386 0.000 0.998 193 V HN 0.621 nan 8.190 nan 0.000 0.423 194 F N 6.412 126.322 119.950 -0.066 0.000 2.347 194 F HA 0.738 5.266 4.527 0.002 0.000 0.366 194 F C -0.584 175.193 175.800 -0.039 0.000 1.107 194 F CA -1.067 56.919 58.000 -0.023 0.000 1.058 194 F CB 1.492 40.487 39.000 -0.008 0.000 1.236 194 F HN 0.309 nan 8.300 nan 0.000 0.456 195 V N 7.086 126.753 119.914 -0.412 0.000 2.513 195 V HA 0.514 4.637 4.120 0.004 0.000 0.299 195 V C -1.098 174.567 176.094 -0.715 0.000 1.035 195 V CA -0.252 61.701 62.300 -0.579 0.000 0.889 195 V CB 1.831 33.272 31.823 -0.636 0.000 0.988 195 V HN 0.784 nan 8.190 nan 0.000 0.440 196 Q N 5.617 125.051 119.800 -0.611 0.000 2.401 196 Q HA 0.699 5.041 4.340 0.004 0.000 0.260 196 Q C -0.599 175.250 176.000 -0.253 0.000 1.034 196 Q CA -0.388 55.165 55.803 -0.416 0.000 0.737 196 Q CB 1.994 30.517 28.738 -0.359 0.000 1.227 196 Q HN 0.920 nan 8.270 nan 0.000 0.488 197 A N 2.759 125.444 122.820 -0.224 0.000 2.324 197 A HA 0.528 4.851 4.320 0.004 0.000 0.330 197 A C -0.553 177.064 177.584 0.056 0.000 1.165 197 A CA -0.687 51.314 52.037 -0.060 0.000 0.813 197 A CB 0.841 19.809 19.000 -0.055 0.000 1.197 197 A HN 0.547 nan 8.150 nan 0.000 0.484 198 D N 0.982 121.462 120.400 0.134 0.000 2.377 198 D HA 0.451 5.093 4.640 0.004 0.000 0.245 198 D C 0.714 177.086 176.300 0.119 0.000 1.196 198 D CA 0.462 54.531 54.000 0.116 0.000 0.962 198 D CB 0.900 41.782 40.800 0.136 0.000 1.127 198 D HN 0.718 nan 8.370 nan 0.000 0.471 199 A N 1.310 124.169 122.820 0.066 0.000 2.520 199 A HA 0.340 4.662 4.320 0.004 0.000 0.245 199 A C -2.075 175.506 177.584 -0.005 0.000 1.072 199 A CA -0.627 51.429 52.037 0.032 0.000 0.761 199 A CB -0.503 18.475 19.000 -0.038 0.000 1.004 199 A HN 0.283 nan 8.150 nan 0.000 0.499 200 P HA 0.427 nan 4.420 nan 0.000 0.274 200 P C -0.615 176.606 177.300 -0.133 0.000 1.246 200 P CA -0.016 63.118 63.100 0.056 0.000 0.795 200 P CB 0.516 32.289 31.700 0.121 0.000 1.006 201 H N -1.255 117.829 119.070 0.023 0.000 2.679 201 H HA 0.515 5.073 4.556 0.004 0.000 0.367 201 H C 0.886 176.094 175.328 -0.200 0.000 1.162 201 H CA 0.105 56.096 56.048 -0.095 0.000 1.181 201 H CB 1.450 31.177 29.762 -0.059 0.000 1.693 201 H HN 0.671 nan 8.280 nan 0.000 0.538 202 G N 0.822 109.376 108.800 -0.410 0.000 2.225 202 G HA2 -0.271 3.692 3.960 0.004 0.000 0.267 202 G HA3 -0.271 3.692 3.960 0.004 0.000 0.267 202 G C 0.193 174.680 174.900 -0.689 0.000 1.024 202 G CA 0.968 45.563 45.100 -0.840 0.000 0.784 202 G HN 0.392 nan 8.290 nan 0.000 0.507 203 V N -0.889 118.632 119.914 -0.654 0.000 3.671 203 V HA 0.644 4.767 4.120 0.004 0.000 0.202 203 V C 1.836 177.745 176.094 -0.308 0.000 1.188 203 V CA 1.148 63.267 62.300 -0.302 0.000 1.325 203 V CB -0.261 31.510 31.823 -0.085 0.000 1.470 203 V HN 1.090 nan 8.190 nan 0.000 0.520 204 A N 0.595 123.317 122.820 -0.164 0.000 3.078 204 A HA 0.386 4.708 4.320 0.004 0.000 0.279 204 A C -0.234 177.357 177.584 0.012 0.000 1.594 204 A CA -0.584 51.471 52.037 0.029 0.000 1.301 204 A CB -1.140 17.972 19.000 0.186 0.000 1.162 204 A HN 0.440 nan 8.150 nan 0.000 0.585 205 W N 0.000 121.352 121.300 0.086 0.000 2.388 205 W HA 0.000 4.663 4.660 0.005 0.000 0.303 205 W CA 0.000 57.384 57.345 0.066 0.000 1.226 205 W CB 0.000 29.497 29.460 0.061 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535