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 1bze_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTMA VVTNPKE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.879 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 P HA 0.224 nan 4.420 nan 0.000 0.229 2 P C -0.284 176.997 177.300 -0.031 0.000 1.485 2 P CA 0.996 64.068 63.100 -0.047 0.000 1.217 2 P CB -0.033 31.645 31.700 -0.037 0.000 1.852 3 T N -0.796 113.729 114.554 -0.049 0.000 2.786 3 T HA 0.609 4.959 4.350 0.000 0.000 0.316 3 T C 0.266 174.922 174.700 -0.072 0.000 1.503 3 T CA -0.462 61.614 62.100 -0.041 0.000 1.019 3 T CB 2.120 70.977 68.868 -0.019 0.000 1.415 3 T HN 0.164 nan 8.240 nan 0.000 0.496 4 G N 0.118 108.871 108.800 -0.078 0.000 3.356 4 G HA2 0.460 4.420 3.960 0.000 0.000 0.178 4 G HA3 0.460 4.420 3.960 0.000 0.000 0.178 4 G C 0.376 175.209 174.900 -0.113 0.000 1.130 4 G CA -0.349 44.687 45.100 -0.106 0.000 0.800 4 G HN 0.657 nan 8.290 nan 0.000 0.669 5 T N 0.581 115.038 114.554 -0.161 0.000 3.509 5 T HA 0.438 4.788 4.350 0.000 0.000 0.250 5 T C 0.540 175.157 174.700 -0.139 0.000 1.076 5 T CA 0.680 62.672 62.100 -0.181 0.000 0.966 5 T CB -0.054 68.624 68.868 -0.316 0.000 1.046 5 T HN 1.071 nan 8.240 nan 0.000 0.591 6 G N 1.338 110.082 108.800 -0.094 0.000 4.002 6 G HA2 0.293 4.253 3.960 0.000 0.000 0.280 6 G HA3 0.293 4.253 3.960 0.000 0.000 0.280 6 G C -0.787 174.090 174.900 -0.039 0.000 3.418 6 G CA -0.777 44.287 45.100 -0.060 0.000 0.589 6 G HN 0.095 nan 8.290 nan 0.000 0.283 7 E N 1.205 121.385 120.200 -0.034 0.000 1.775 7 E HA 0.584 4.934 4.350 0.000 0.000 0.266 7 E C 0.462 177.048 176.600 -0.022 0.000 1.191 7 E CA 0.408 56.793 56.400 -0.025 0.000 1.048 7 E CB -0.145 29.540 29.700 -0.025 0.000 1.081 7 E HN 0.257 nan 8.360 nan 0.000 0.434 8 S N 2.577 118.265 115.700 -0.020 0.000 4.189 8 S HA 0.123 4.593 4.470 0.000 0.000 0.273 8 S C 0.546 175.136 174.600 -0.017 0.000 1.014 8 S CA -0.268 57.922 58.200 -0.016 0.000 1.236 8 S CB -0.113 63.083 63.200 -0.007 0.000 1.789 8 S HN 0.307 nan 8.310 nan 0.000 0.553 9 K N 1.081 121.477 120.400 -0.006 0.000 2.227 9 K HA -0.126 4.195 4.320 0.000 0.000 0.208 9 K C 0.515 177.107 176.600 -0.013 0.000 1.045 9 K CA 1.414 57.699 56.287 -0.003 0.000 0.931 9 K CB -0.737 31.774 32.500 0.017 0.000 0.721 9 K HN 0.605 nan 8.250 nan 0.000 0.469 10 C N -0.441 118.846 119.300 -0.023 0.000 3.873 10 C HA -0.070 4.391 4.460 0.000 0.000 0.302 10 C C -1.841 173.123 174.990 -0.043 0.000 1.266 10 C CA -0.118 58.884 59.018 -0.027 0.000 2.185 10 C CB -1.216 26.520 27.740 -0.008 0.000 1.380 10 C HN 0.457 nan 8.230 nan 0.000 0.623 11 P HA 0.204 nan 4.420 nan 0.000 0.245 11 P C -0.021 177.168 177.300 -0.185 0.000 1.206 11 P CA 0.647 63.691 63.100 -0.094 0.000 0.781 11 P CB 0.237 31.870 31.700 -0.110 0.000 0.994 12 L N -0.694 120.369 121.223 -0.266 0.000 2.470 12 L HA 0.615 4.955 4.340 0.000 0.000 0.268 12 L C -1.251 175.547 176.870 -0.121 0.000 0.964 12 L CA -0.832 53.859 54.840 -0.247 0.000 0.839 12 L CB 1.925 43.663 42.059 -0.536 0.000 1.276 12 L HN -0.237 nan 8.230 nan 0.000 0.403 13 M N 4.809 124.368 119.600 -0.068 0.000 2.550 13 M HA 0.776 5.256 4.480 0.000 0.000 0.292 13 M C -1.913 174.325 176.300 -0.102 0.000 1.221 13 M CA -0.678 54.573 55.300 -0.082 0.000 0.873 13 M CB 2.291 34.883 32.600 -0.014 0.000 1.727 13 M HN 0.369 nan 8.290 nan 0.000 0.459 14 V N 3.372 123.193 119.914 -0.156 0.000 2.588 14 V HA 0.562 4.682 4.120 0.000 0.000 0.304 14 V C -0.887 175.108 176.094 -0.166 0.000 1.042 14 V CA -0.727 61.492 62.300 -0.136 0.000 0.877 14 V CB 1.974 33.721 31.823 -0.125 0.000 0.996 14 V HN 0.796 nan 8.190 nan 0.000 0.425 15 K N 3.311 123.637 120.400 -0.125 0.000 2.426 15 K HA 0.792 5.112 4.320 0.000 0.000 0.254 15 K C -1.786 174.748 176.600 -0.110 0.000 0.936 15 K CA -0.480 55.736 56.287 -0.119 0.000 0.801 15 K CB 2.222 34.672 32.500 -0.083 0.000 1.139 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.784 125.617 119.914 -0.134 0.000 2.487 16 V HA 0.489 4.609 4.120 0.000 0.000 0.298 16 V C -0.600 175.400 176.094 -0.157 0.000 1.028 16 V CA -0.863 61.343 62.300 -0.157 0.000 0.860 16 V CB 1.485 33.170 31.823 -0.229 0.000 0.991 16 V HN 0.664 nan 8.190 nan 0.000 0.427 17 L N 3.210 124.364 121.223 -0.114 0.000 2.354 17 L HA 0.651 4.992 4.340 0.000 0.000 0.269 17 L C -0.655 176.178 176.870 -0.060 0.000 1.005 17 L CA -0.613 54.181 54.840 -0.078 0.000 0.819 17 L CB 2.165 44.212 42.059 -0.020 0.000 1.311 17 L HN 0.520 nan 8.230 nan 0.000 0.423 18 D N 1.253 121.638 120.400 -0.025 0.000 2.373 18 D HA 0.370 5.010 4.640 0.000 0.000 0.227 18 D C 0.441 176.851 176.300 0.183 0.000 1.091 18 D CA -0.337 53.718 54.000 0.091 0.000 0.840 18 D CB 2.130 42.985 40.800 0.092 0.000 1.060 18 D HN 0.601 nan 8.370 nan 0.000 0.502 19 A N 3.311 126.282 122.820 0.251 0.000 2.206 19 A HA 0.043 4.363 4.320 0.000 0.000 0.211 19 A C 1.859 179.567 177.584 0.207 0.000 1.158 19 A CA 0.324 52.479 52.037 0.196 0.000 0.761 19 A CB 0.136 19.241 19.000 0.176 0.000 0.801 19 A HN 0.484 nan 8.150 nan 0.000 0.473 20 V N -0.627 119.471 119.914 0.308 0.000 2.500 20 V HA -0.054 4.066 4.120 0.000 0.000 0.243 20 V C 2.344 178.554 176.094 0.195 0.000 1.039 20 V CA 1.656 64.111 62.300 0.258 0.000 1.053 20 V CB -0.450 31.597 31.823 0.374 0.000 0.695 20 V HN 0.532 nan 8.190 nan 0.000 0.463 21 R N -0.457 120.164 120.500 0.202 0.000 2.335 21 R HA 0.293 4.633 4.340 0.000 0.000 0.210 21 R C 1.341 177.702 176.300 0.101 0.000 0.892 21 R CA 0.633 56.815 56.100 0.137 0.000 1.048 21 R CB 0.671 31.051 30.300 0.133 0.000 1.067 21 R HN 0.511 nan 8.270 nan 0.000 0.524 22 G N 2.069 110.932 108.800 0.105 0.000 2.272 22 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 22 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 22 G C -0.142 174.791 174.900 0.055 0.000 1.067 22 G CA 0.535 45.679 45.100 0.073 0.000 0.902 22 G HN 0.426 nan 8.290 nan 0.000 0.500 23 S N -1.800 113.934 115.700 0.057 0.000 2.685 23 S HA 0.896 5.366 4.470 0.000 0.000 0.282 23 S C -3.120 171.488 174.600 0.012 0.000 1.159 23 S CA -1.687 56.535 58.200 0.036 0.000 0.833 23 S CB 2.939 66.167 63.200 0.046 0.000 1.151 23 S HN 0.076 nan 8.310 nan 0.000 0.485 24 P HA 0.458 nan 4.420 nan 0.000 0.274 24 P C -1.231 176.023 177.300 -0.078 0.000 1.237 24 P CA -0.375 62.697 63.100 -0.048 0.000 0.793 24 P CB 0.407 32.083 31.700 -0.041 0.000 0.977 25 A N 3.061 125.766 122.820 -0.192 0.000 2.294 25 A HA 0.430 4.750 4.320 0.000 0.000 0.316 25 A C 0.008 177.458 177.584 -0.223 0.000 1.359 25 A CA -0.461 51.353 52.037 -0.372 0.000 0.956 25 A CB -0.825 17.645 19.000 -0.883 0.000 1.155 25 A HN 0.434 nan 8.150 nan 0.000 0.544 26 I N 1.587 122.130 120.570 -0.045 0.000 2.440 26 I HA 0.201 4.371 4.170 0.000 0.000 0.294 26 I C 0.558 176.680 176.117 0.008 0.000 0.995 26 I CA -0.388 60.897 61.300 -0.024 0.000 1.306 26 I CB 0.895 38.897 38.000 0.005 0.000 1.407 26 I HN 0.884 nan 8.210 nan 0.000 0.501 27 N N 1.991 120.674 118.700 -0.028 0.000 2.780 27 N HA -0.133 4.607 4.740 0.000 0.000 0.248 27 N C -1.004 174.496 175.510 -0.016 0.000 1.102 27 N CA 0.052 53.092 53.050 -0.018 0.000 0.697 27 N CB -0.632 37.859 38.487 0.007 0.000 1.028 27 N HN 0.246 nan 8.380 nan 0.000 0.554 28 V N 0.449 120.319 119.914 -0.074 0.000 2.465 28 V HA 0.683 4.803 4.120 0.000 0.000 0.279 28 V C 0.845 176.885 176.094 -0.091 0.000 1.045 28 V CA -0.476 61.769 62.300 -0.091 0.000 0.938 28 V CB 1.557 33.249 31.823 -0.218 0.000 0.986 28 V HN 0.314 nan 8.190 nan 0.000 0.467 29 A N 4.978 127.764 122.820 -0.057 0.000 2.363 29 A HA 0.686 5.006 4.320 0.000 0.000 0.270 29 A C -0.437 177.084 177.584 -0.104 0.000 1.121 29 A CA -0.258 51.728 52.037 -0.084 0.000 0.800 29 A CB 0.556 19.557 19.000 0.002 0.000 1.052 29 A HN 0.720 nan 8.150 nan 0.000 0.493 30 V N 4.081 123.864 119.914 -0.218 0.000 2.638 30 V HA 0.412 4.532 4.120 0.000 0.000 0.306 30 V C -0.672 175.196 176.094 -0.377 0.000 1.052 30 V CA -0.617 61.568 62.300 -0.191 0.000 0.885 30 V CB 1.782 33.506 31.823 -0.165 0.000 0.999 30 V HN 0.947 nan 8.190 nan 0.000 0.424 31 H N 2.694 121.670 119.070 -0.156 0.000 2.609 31 H HA 0.582 5.138 4.556 0.000 0.000 0.344 31 H C -1.080 174.002 175.328 -0.411 0.000 1.040 31 H CA -0.389 55.464 56.048 -0.324 0.000 1.216 31 H CB 2.431 31.975 29.762 -0.363 0.000 1.529 31 H HN 0.415 nan 8.280 nan 0.000 0.519 32 V N 4.749 124.482 119.914 -0.301 0.000 2.532 32 V HA 0.363 4.483 4.120 0.000 0.000 0.295 32 V C -0.412 175.521 176.094 -0.268 0.000 1.041 32 V CA -0.488 61.749 62.300 -0.104 0.000 0.926 32 V CB 1.062 33.006 31.823 0.201 0.000 0.992 32 V HN 0.462 nan 8.190 nan 0.000 0.457 33 F N 2.533 122.575 119.950 0.154 0.000 2.588 33 F HA 0.707 5.234 4.527 0.000 0.000 0.314 33 F C 0.099 175.980 175.800 0.136 0.000 1.069 33 F CA -0.770 57.342 58.000 0.186 0.000 0.931 33 F CB 2.023 41.076 39.000 0.089 0.000 1.260 33 F HN 0.314 nan 8.300 nan 0.000 0.465 34 R N 1.844 122.547 120.500 0.338 0.000 2.637 34 R HA 0.431 4.771 4.340 0.000 0.000 0.291 34 R C -0.999 175.323 176.300 0.037 0.000 0.963 34 R CA -0.860 55.176 56.100 -0.106 0.000 0.901 34 R CB 1.559 31.646 30.300 -0.356 0.000 1.160 34 R HN 0.684 nan 8.270 nan 0.000 0.457 35 K N 2.257 122.508 120.400 -0.248 0.000 2.276 35 K HA 0.322 4.643 4.320 0.000 0.000 0.283 35 K C -0.762 175.613 176.600 -0.376 0.000 1.044 35 K CA -0.176 55.763 56.287 -0.580 0.000 0.944 35 K CB 1.317 33.333 32.500 -0.807 0.000 1.012 35 K HN 0.670 nan 8.250 nan 0.000 0.472 36 A N 2.718 125.343 122.820 -0.326 0.000 2.264 36 A HA 0.491 4.811 4.320 0.000 0.000 0.304 36 A C 0.951 178.403 177.584 -0.220 0.000 1.100 36 A CA 0.091 52.002 52.037 -0.210 0.000 0.839 36 A CB 1.005 19.920 19.000 -0.141 0.000 1.121 36 A HN 0.897 nan 8.150 nan 0.000 0.496 37 A N 0.471 123.198 122.820 -0.156 0.000 1.978 37 A HA -0.131 4.189 4.320 0.000 0.000 0.220 37 A C 1.393 178.895 177.584 -0.137 0.000 1.170 37 A CA 1.987 53.941 52.037 -0.137 0.000 0.636 37 A CB -0.607 18.335 19.000 -0.098 0.000 0.810 37 A HN 0.892 nan 8.150 nan 0.000 0.448 38 D N -0.649 119.673 120.400 -0.131 0.000 2.371 38 D HA -0.020 4.621 4.640 0.000 0.000 0.234 38 D C -0.661 175.539 176.300 -0.167 0.000 1.049 38 D CA 0.621 54.548 54.000 -0.122 0.000 0.907 38 D CB -0.747 39.997 40.800 -0.094 0.000 0.891 38 D HN 0.288 nan 8.370 nan 0.000 0.531 39 D N 0.312 120.574 120.400 -0.229 0.000 2.697 39 D HA -0.149 4.491 4.640 0.000 0.000 0.235 39 D C -0.340 175.715 176.300 -0.410 0.000 1.167 39 D CA 1.392 55.192 54.000 -0.333 0.000 0.656 39 D CB -1.619 39.022 40.800 -0.264 0.000 1.025 39 D HN 0.588 nan 8.370 nan 0.000 0.419 40 T N -3.929 110.373 114.554 -0.420 0.000 2.916 40 T HA 0.646 4.997 4.350 0.000 0.000 0.292 40 T C -0.280 174.122 174.700 -0.497 0.000 1.064 40 T CA -1.051 60.809 62.100 -0.399 0.000 1.011 40 T CB 1.160 69.922 68.868 -0.176 0.000 1.152 40 T HN 0.159 nan 8.240 nan 0.000 0.510 41 W N 2.079 123.300 121.300 -0.132 0.000 2.367 41 W HA 0.384 5.044 4.660 -0.000 0.000 0.329 41 W C 0.266 176.791 176.519 0.011 0.000 1.066 41 W CA -0.743 56.522 57.345 -0.134 0.000 1.435 41 W CB 0.359 29.578 29.460 -0.402 0.000 1.296 41 W HN 0.707 nan 8.180 nan 0.000 0.401 42 E N 4.026 124.409 120.200 0.305 0.000 2.229 42 E HA 0.312 4.662 4.350 0.000 0.000 0.283 42 E C -2.375 174.526 176.600 0.503 0.000 1.030 42 E CA -2.313 54.270 56.400 0.305 0.000 0.836 42 E CB 0.501 30.304 29.700 0.171 0.000 1.068 42 E HN 0.053 nan 8.360 nan 0.000 0.401 43 P HA -0.119 nan 4.420 nan 0.000 0.266 43 P C -1.093 176.370 177.300 0.272 0.000 1.193 43 P CA 0.369 63.664 63.100 0.325 0.000 0.770 43 P CB 0.274 32.104 31.700 0.217 0.000 0.836 44 F N 2.608 122.544 119.950 -0.023 0.000 2.334 44 F HA 0.595 5.122 4.527 0.000 0.000 0.269 44 F C -0.285 175.515 175.800 0.000 0.000 0.879 44 F CA 0.498 58.526 58.000 0.045 0.000 1.102 44 F CB 0.235 39.320 39.000 0.142 0.000 1.032 44 F HN 0.364 nan 8.300 nan 0.000 0.782 45 A N 0.010 122.803 122.820 -0.044 0.000 2.606 45 A HA 0.736 5.057 4.320 0.000 0.000 0.293 45 A C -1.098 176.399 177.584 -0.145 0.000 1.082 45 A CA 0.120 52.059 52.037 -0.164 0.000 0.685 45 A CB 0.965 19.876 19.000 -0.149 0.000 1.284 45 A HN 0.701 nan 8.150 nan 0.000 0.408 46 S N -0.754 114.833 115.700 -0.188 0.000 2.587 46 S HA 0.943 5.413 4.470 0.000 0.000 0.269 46 S C -0.303 174.143 174.600 -0.256 0.000 1.154 46 S CA 0.089 58.109 58.200 -0.301 0.000 0.824 46 S CB 1.017 63.950 63.200 -0.446 0.000 1.118 46 S HN 2.707 nan 8.310 nan 0.000 0.462 47 G N 0.537 109.157 108.800 -0.301 0.000 2.340 47 G HA2 0.542 4.502 3.960 0.000 0.000 0.299 47 G HA3 0.542 4.502 3.960 0.000 0.000 0.299 47 G C -2.367 172.417 174.900 -0.194 0.000 1.291 47 G CA -0.829 44.149 45.100 -0.204 0.000 0.841 47 G HN 0.618 nan 8.290 nan 0.000 0.500 48 K N 1.053 121.371 120.400 -0.136 0.000 2.324 48 K HA 0.592 4.912 4.320 0.000 0.000 0.253 48 K C 0.277 176.811 176.600 -0.109 0.000 0.932 48 K CA -0.463 55.757 56.287 -0.111 0.000 0.799 48 K CB 1.717 34.172 32.500 -0.076 0.000 1.154 48 K HN 0.911 nan 8.250 nan 0.000 0.425 49 T N -0.804 113.679 114.554 -0.118 0.000 2.926 49 T HA 0.091 4.442 4.350 0.000 0.000 0.307 49 T C 0.984 175.631 174.700 -0.089 0.000 1.059 49 T CA -0.502 61.524 62.100 -0.125 0.000 1.122 49 T CB 0.504 69.283 68.868 -0.147 0.000 0.972 49 T HN 0.539 nan 8.240 nan 0.000 0.545 50 S N 1.715 117.367 115.700 -0.081 0.000 2.625 50 S HA 0.190 4.660 4.470 0.000 0.000 0.262 50 S C 1.187 175.765 174.600 -0.037 0.000 1.223 50 S CA -0.766 57.408 58.200 -0.044 0.000 0.993 50 S CB 0.243 63.432 63.200 -0.018 0.000 1.051 50 S HN 0.733 nan 8.310 nan 0.000 0.562 51 E N 0.849 121.038 120.200 -0.018 0.000 2.204 51 E HA -0.077 4.273 4.350 0.000 0.000 0.195 51 E C 1.930 178.521 176.600 -0.015 0.000 0.990 51 E CA 1.420 57.812 56.400 -0.013 0.000 0.821 51 E CB -0.507 29.190 29.700 -0.004 0.000 0.750 51 E HN 0.766 nan 8.360 nan 0.000 0.477 52 S N -1.048 114.643 115.700 -0.015 0.000 2.660 52 S HA 0.274 4.744 4.470 0.000 0.000 0.227 52 S C 1.386 175.962 174.600 -0.040 0.000 0.948 52 S CA 0.396 58.587 58.200 -0.014 0.000 0.948 52 S CB 0.207 63.411 63.200 0.007 0.000 0.779 52 S HN 0.232 nan 8.310 nan 0.000 0.487 53 G N 0.811 109.573 108.800 -0.064 0.000 2.203 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 53 G C -0.252 174.570 174.900 -0.129 0.000 1.012 53 G CA 0.490 45.528 45.100 -0.104 0.000 0.749 53 G HN 0.650 nan 8.290 nan 0.000 0.512 54 E N -1.123 118.995 120.200 -0.137 0.000 2.249 54 E HA 0.778 5.128 4.350 0.000 0.000 0.263 54 E C -0.443 175.951 176.600 -0.343 0.000 0.950 54 E CA -0.975 55.275 56.400 -0.250 0.000 0.827 54 E CB 2.330 31.881 29.700 -0.247 0.000 1.220 54 E HN 0.148 nan 8.360 nan 0.000 0.411 55 L N 2.209 123.130 121.223 -0.503 0.000 2.482 55 L HA 0.394 4.734 4.340 0.000 0.000 0.269 55 L C -1.439 175.134 176.870 -0.495 0.000 0.967 55 L CA -0.337 54.271 54.840 -0.387 0.000 0.851 55 L CB 1.011 42.929 42.059 -0.235 0.000 1.242 55 L HN 0.721 nan 8.230 nan 0.000 0.404 56 H N 2.019 121.048 119.070 -0.068 0.000 2.960 56 H HA 0.581 5.138 4.556 0.000 0.000 0.302 56 H C 0.837 176.122 175.328 -0.073 0.000 1.515 56 H CA -0.040 55.967 56.048 -0.068 0.000 1.431 56 H CB 1.173 30.900 29.762 -0.058 0.000 1.890 56 H HN 0.676 nan 8.280 nan 0.000 0.762 57 G N 0.090 108.938 108.800 0.080 0.000 2.321 57 G HA2 -0.301 3.660 3.960 0.000 0.000 0.287 57 G HA3 -0.301 3.660 3.960 0.000 0.000 0.287 57 G C 0.670 175.544 174.900 -0.043 0.000 1.018 57 G CA 0.927 46.029 45.100 0.003 0.000 0.855 57 G HN 0.446 nan 8.290 nan 0.000 0.507 58 L N -1.429 119.760 121.223 -0.057 0.000 2.109 58 L HA 0.183 4.524 4.340 0.000 0.000 0.207 58 L C 1.813 178.624 176.870 -0.099 0.000 1.086 58 L CA 1.793 56.587 54.840 -0.077 0.000 0.760 58 L CB -0.074 41.954 42.059 -0.052 0.000 0.910 58 L HN 0.457 nan 8.230 nan 0.000 0.437 59 T N -2.589 111.919 114.554 -0.076 0.000 2.696 59 T HA 0.415 4.766 4.350 0.000 0.000 0.291 59 T C -0.817 173.866 174.700 -0.028 0.000 1.095 59 T CA -0.439 61.628 62.100 -0.055 0.000 1.026 59 T CB 2.028 70.963 68.868 0.111 0.000 1.390 59 T HN -0.130 nan 8.240 nan 0.000 0.513 60 T N 0.942 115.517 114.554 0.034 0.000 2.916 60 T HA 0.381 4.732 4.350 0.000 0.000 0.292 60 T C 0.888 175.663 174.700 0.125 0.000 1.055 60 T CA -0.586 61.543 62.100 0.049 0.000 1.009 60 T CB 1.914 70.804 68.868 0.036 0.000 1.118 60 T HN 0.738 nan 8.240 nan 0.000 0.497 61 E N 0.661 120.927 120.200 0.110 0.000 2.058 61 E HA -0.202 4.148 4.350 0.000 0.000 0.194 61 E C 1.282 177.989 176.600 0.179 0.000 0.997 61 E CA 1.601 58.095 56.400 0.157 0.000 0.801 61 E CB 0.169 29.932 29.700 0.106 0.000 0.746 61 E HN 0.529 nan 8.360 nan 0.000 0.450 62 E N 0.392 120.670 120.200 0.130 0.000 2.150 62 E HA -0.161 4.189 4.350 0.000 0.000 0.193 62 E C 1.735 178.425 176.600 0.151 0.000 0.985 62 E CA 1.219 57.690 56.400 0.118 0.000 0.814 62 E CB 0.020 29.767 29.700 0.080 0.000 0.752 62 E HN 0.396 nan 8.360 nan 0.000 0.466 63 E N -0.371 119.941 120.200 0.187 0.000 2.112 63 E HA -0.064 4.286 4.350 0.000 0.000 0.190 63 E C 0.182 177.024 176.600 0.404 0.000 0.979 63 E CA 0.077 56.626 56.400 0.248 0.000 0.814 63 E CB -0.097 29.725 29.700 0.203 0.000 0.762 63 E HN 0.136 nan 8.360 nan 0.000 0.460 64 F N 3.619 123.700 119.950 0.218 0.000 2.685 64 F HA 0.039 4.566 4.527 0.000 0.000 0.349 64 F C 0.176 176.059 175.800 0.138 0.000 1.294 64 F CA -0.854 57.253 58.000 0.179 0.000 1.201 64 F CB -0.290 38.754 39.000 0.074 0.000 1.615 64 F HN -0.286 nan 8.300 nan 0.000 0.674 65 V N 1.056 120.989 119.914 0.031 0.000 2.997 65 V HA 0.405 4.525 4.120 0.000 0.000 0.311 65 V C 0.407 176.418 176.094 -0.140 0.000 1.066 65 V CA -1.341 60.940 62.300 -0.031 0.000 1.039 65 V CB 0.907 32.748 31.823 0.031 0.000 1.081 65 V HN 0.421 nan 8.190 nan 0.000 0.467 66 E N 0.891 121.037 120.200 -0.091 0.000 2.481 66 E HA 0.424 4.774 4.350 0.000 0.000 0.263 66 E C 0.405 176.942 176.600 -0.104 0.000 0.992 66 E CA 1.157 57.505 56.400 -0.086 0.000 0.938 66 E CB 0.423 30.100 29.700 -0.037 0.000 0.933 66 E HN 1.188 nan 8.360 nan 0.000 0.453 67 G N 1.568 110.300 108.800 -0.113 0.000 2.333 67 G HA2 0.236 4.197 3.960 0.000 0.000 0.288 67 G HA3 0.236 4.197 3.960 0.000 0.000 0.288 67 G C -1.472 173.258 174.900 -0.285 0.000 1.286 67 G CA -1.030 43.916 45.100 -0.258 0.000 0.865 67 G HN 0.394 nan 8.290 nan 0.000 0.506 68 I N 0.956 121.272 120.570 -0.425 0.000 2.362 68 I HA 0.478 4.648 4.170 0.000 0.000 0.289 68 I C -1.011 174.858 176.117 -0.413 0.000 0.994 68 I CA -0.613 60.521 61.300 -0.277 0.000 1.158 68 I CB 1.411 39.340 38.000 -0.120 0.000 1.315 68 I HN 0.400 nan 8.210 nan 0.000 0.451 69 Y N 5.002 125.044 120.300 -0.430 0.000 2.509 69 Y HA 0.521 5.072 4.550 0.000 0.000 0.341 69 Y C -0.022 175.637 175.900 -0.403 0.000 1.038 69 Y CA -0.844 56.987 58.100 -0.448 0.000 1.089 69 Y CB 1.871 39.845 38.460 -0.810 0.000 1.241 69 Y HN 0.355 nan 8.280 nan 0.000 0.468 70 K N 1.777 122.092 120.400 -0.141 0.000 2.463 70 K HA 0.667 4.987 4.320 0.000 0.000 0.255 70 K C -2.042 174.561 176.600 0.006 0.000 0.942 70 K CA -0.560 55.571 56.287 -0.260 0.000 0.814 70 K CB 1.414 33.326 32.500 -0.980 0.000 1.122 70 K HN 0.524 nan 8.250 nan 0.000 0.425 71 V N 3.746 123.711 119.914 0.085 0.000 2.370 71 V HA 0.305 4.425 4.120 0.000 0.000 0.283 71 V C -0.460 175.652 176.094 0.031 0.000 1.023 71 V CA -0.622 61.734 62.300 0.094 0.000 0.857 71 V CB 1.366 33.279 31.823 0.150 0.000 0.985 71 V HN 0.793 nan 8.190 nan 0.000 0.443 72 E N 4.454 124.668 120.200 0.023 0.000 2.185 72 E HA 0.570 4.920 4.350 0.000 0.000 0.261 72 E C -1.467 175.116 176.600 -0.029 0.000 0.879 72 E CA -0.695 55.684 56.400 -0.035 0.000 0.756 72 E CB 1.430 31.111 29.700 -0.031 0.000 1.152 72 E HN 0.614 nan 8.360 nan 0.000 0.416 73 I N 3.589 124.126 120.570 -0.056 0.000 2.321 73 I HA 0.110 4.280 4.170 0.000 0.000 0.291 73 I C 0.023 176.139 176.117 -0.002 0.000 0.998 73 I CA -0.551 60.715 61.300 -0.056 0.000 1.227 73 I CB 1.355 39.286 38.000 -0.115 0.000 1.368 73 I HN 0.426 nan 8.210 nan 0.000 0.466 74 D N 4.508 124.925 120.400 0.028 0.000 2.545 74 D HA 0.003 4.643 4.640 0.000 0.000 0.227 74 D C 1.454 177.798 176.300 0.073 0.000 1.150 74 D CA 0.050 54.101 54.000 0.084 0.000 1.046 74 D CB 0.465 41.322 40.800 0.094 0.000 1.098 74 D HN 0.703 nan 8.370 nan 0.000 0.502 75 T N 0.068 114.675 114.554 0.089 0.000 2.904 75 T HA -0.172 4.178 4.350 0.000 0.000 0.267 75 T C 1.835 176.686 174.700 0.252 0.000 1.059 75 T CA 0.895 63.070 62.100 0.124 0.000 1.137 75 T CB -0.039 68.933 68.868 0.174 0.000 0.879 75 T HN 0.258 nan 8.240 nan 0.000 0.467 76 K N 1.181 121.721 120.400 0.234 0.000 2.063 76 K HA -0.063 4.257 4.320 0.000 0.000 0.208 76 K C 2.523 179.231 176.600 0.181 0.000 1.048 76 K CA 1.531 57.954 56.287 0.228 0.000 0.928 76 K CB -0.354 32.227 32.500 0.136 0.000 0.713 76 K HN 0.339 nan 8.250 nan 0.000 0.442 77 S N -0.239 115.538 115.700 0.128 0.000 2.368 77 S HA -0.153 4.317 4.470 0.000 0.000 0.224 77 S C 1.557 176.187 174.600 0.050 0.000 1.029 77 S CA 1.123 59.373 58.200 0.083 0.000 0.988 77 S CB -0.492 62.751 63.200 0.071 0.000 0.838 77 S HN 0.436 nan 8.310 nan 0.000 0.462 78 Y N 0.956 121.205 120.300 -0.086 0.000 2.128 78 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 78 Y C 1.844 177.600 175.900 -0.240 0.000 1.154 78 Y CA 1.405 59.364 58.100 -0.235 0.000 1.149 78 Y CB -0.594 37.611 38.460 -0.425 0.000 0.976 78 Y HN 0.287 nan 8.280 nan 0.000 0.505 79 W N 0.627 121.917 121.300 -0.016 0.000 2.402 79 W HA -0.090 4.570 4.660 0.000 0.000 0.286 79 W C 2.387 178.848 176.519 -0.097 0.000 1.221 79 W CA 1.129 58.427 57.345 -0.078 0.000 1.257 79 W CB -0.135 29.362 29.460 0.061 0.000 1.120 79 W HN -0.084 nan 8.180 nan 0.000 0.551 80 K N 0.171 120.655 120.400 0.140 0.000 2.097 80 K HA -0.125 4.195 4.320 0.000 0.000 0.206 80 K C 2.235 178.838 176.600 0.006 0.000 1.049 80 K CA 1.367 57.699 56.287 0.075 0.000 0.933 80 K CB -0.460 32.079 32.500 0.064 0.000 0.717 80 K HN 0.102 nan 8.250 nan 0.000 0.442 81 A N 0.659 123.436 122.820 -0.071 0.000 1.972 81 A HA -0.120 4.200 4.320 0.000 0.000 0.219 81 A C 1.743 179.265 177.584 -0.103 0.000 1.169 81 A CA 1.257 53.233 52.037 -0.102 0.000 0.635 81 A CB -0.258 18.641 19.000 -0.169 0.000 0.810 81 A HN 0.114 nan 8.150 nan 0.000 0.446 82 L N -0.892 120.255 121.223 -0.127 0.000 2.599 82 L HA 0.215 4.555 4.340 0.000 0.000 0.230 82 L C 1.719 178.609 176.870 0.034 0.000 1.141 82 L CA 0.989 55.796 54.840 -0.056 0.000 0.877 82 L CB -0.832 41.200 42.059 -0.044 0.000 1.009 82 L HN 0.614 nan 8.230 nan 0.000 0.447 83 G N 0.080 108.904 108.800 0.040 0.000 2.160 83 G HA2 -0.290 3.671 3.960 0.000 0.000 0.251 83 G HA3 -0.290 3.671 3.960 0.000 0.000 0.251 83 G C 0.261 175.206 174.900 0.076 0.000 1.008 83 G CA 0.304 45.434 45.100 0.050 0.000 0.724 83 G HN 0.323 nan 8.290 nan 0.000 0.514 84 I N 0.692 121.336 120.570 0.124 0.000 2.433 84 I HA 0.435 4.605 4.170 0.000 0.000 0.292 84 I C 0.653 176.830 176.117 0.101 0.000 1.001 84 I CA -0.772 60.596 61.300 0.114 0.000 1.119 84 I CB 2.061 40.147 38.000 0.143 0.000 1.289 84 I HN 0.098 nan 8.210 nan 0.000 0.438 85 S N 7.898 123.634 115.700 0.060 0.000 2.455 85 S HA 0.347 4.817 4.470 0.000 0.000 0.278 85 S C -2.008 172.575 174.600 -0.029 0.000 1.216 85 S CA -1.020 57.206 58.200 0.045 0.000 1.055 85 S CB 0.193 63.430 63.200 0.062 0.000 0.939 85 S HN 0.402 nan 8.310 nan 0.000 0.494 86 P HA 0.316 nan 4.420 nan 0.000 0.284 86 P C 0.120 177.227 177.300 -0.321 0.000 1.287 86 P CA -0.645 62.326 63.100 -0.216 0.000 0.824 86 P CB 0.769 32.480 31.700 0.017 0.000 1.180 87 F N -0.242 119.291 119.950 -0.695 0.000 2.419 87 F HA 0.189 4.716 4.527 0.000 0.000 0.283 87 F C 0.941 176.474 175.800 -0.444 0.000 1.044 87 F CA 0.524 58.088 58.000 -0.726 0.000 1.376 87 F CB -0.476 37.851 39.000 -1.122 0.000 1.131 87 F HN 0.257 nan 8.300 nan 0.000 0.585 88 H N 0.592 119.617 119.070 -0.076 0.000 2.551 88 H HA 0.158 4.715 4.556 0.000 0.000 0.358 88 H C 1.088 176.327 175.328 -0.149 0.000 1.151 88 H CA -0.005 55.979 56.048 -0.107 0.000 1.374 88 H CB 0.664 30.510 29.762 0.140 0.000 1.473 88 H HN 0.049 nan 8.280 nan 0.000 0.574 89 E N 1.111 121.235 120.200 -0.127 0.000 2.158 89 E HA -0.037 4.313 4.350 0.000 0.000 0.191 89 E C 0.285 176.833 176.600 -0.085 0.000 0.982 89 E CA 0.988 57.277 56.400 -0.185 0.000 0.823 89 E CB 0.261 29.748 29.700 -0.355 0.000 0.766 89 E HN 0.778 nan 8.360 nan 0.000 0.468 90 H N -3.446 115.663 119.070 0.066 0.000 2.876 90 H HA 0.614 5.170 4.556 0.000 0.000 0.284 90 H C -1.381 173.881 175.328 -0.111 0.000 1.445 90 H CA -0.787 55.261 56.048 0.001 0.000 1.141 90 H CB 0.740 30.500 29.762 -0.004 0.000 1.816 90 H HN -0.054 nan 8.280 nan 0.000 0.511 91 A N 0.814 123.618 122.820 -0.027 0.000 2.350 91 A HA 0.600 4.920 4.320 0.000 0.000 0.324 91 A C -0.760 176.767 177.584 -0.095 0.000 1.118 91 A CA -0.602 51.194 52.037 -0.403 0.000 0.783 91 A CB 1.723 20.122 19.000 -1.002 0.000 1.236 91 A HN 0.637 nan 8.150 nan 0.000 0.457 92 E N 0.212 120.416 120.200 0.006 0.000 2.317 92 E HA 0.606 4.956 4.350 0.000 0.000 0.270 92 E C -1.592 175.060 176.600 0.087 0.000 0.885 92 E CA -0.753 55.671 56.400 0.040 0.000 0.760 92 E CB 2.711 32.442 29.700 0.051 0.000 1.227 92 E HN 0.352 nan 8.360 nan 0.000 0.434 93 V N 2.467 122.435 119.914 0.090 0.000 2.482 93 V HA 0.317 4.437 4.120 0.000 0.000 0.295 93 V C -0.843 175.390 176.094 0.233 0.000 1.026 93 V CA -0.801 61.600 62.300 0.169 0.000 0.856 93 V CB 1.612 33.531 31.823 0.160 0.000 1.001 93 V HN 0.405 nan 8.190 nan 0.000 0.424 94 V N 6.688 126.735 119.914 0.222 0.000 2.384 94 V HA 0.720 4.840 4.120 0.000 0.000 0.287 94 V C -0.462 175.831 176.094 0.331 0.000 1.020 94 V CA -0.460 61.951 62.300 0.186 0.000 0.850 94 V CB 1.140 33.036 31.823 0.122 0.000 0.987 94 V HN 0.814 nan 8.190 nan 0.000 0.436 95 F N 1.302 121.327 119.950 0.125 0.000 2.668 95 F HA 0.748 5.275 4.527 0.000 0.000 0.309 95 F C -0.445 175.435 175.800 0.133 0.000 1.117 95 F CA -0.909 57.166 58.000 0.123 0.000 0.951 95 F CB 1.571 40.640 39.000 0.115 0.000 1.323 95 F HN 0.193 nan 8.300 nan 0.000 0.451 96 T N 2.377 117.073 114.554 0.237 0.000 2.733 96 T HA 0.670 5.020 4.350 0.000 0.000 0.294 96 T C -0.091 174.738 174.700 0.215 0.000 0.956 96 T CA -0.255 61.915 62.100 0.116 0.000 0.987 96 T CB 0.765 69.692 68.868 0.099 0.000 0.920 96 T HN 0.894 nan 8.240 nan 0.000 0.470 97 A N 4.868 127.736 122.820 0.080 0.000 2.309 97 A HA 0.589 4.909 4.320 0.000 0.000 0.290 97 A C 0.141 177.773 177.584 0.080 0.000 1.206 97 A CA -0.637 51.430 52.037 0.051 0.000 0.850 97 A CB -0.044 18.687 19.000 -0.448 0.000 1.118 97 A HN 0.867 nan 8.150 nan 0.000 0.523 98 N N 1.309 120.132 118.700 0.205 0.000 2.362 98 N HA 0.459 5.199 4.740 0.000 0.000 0.299 98 N C -0.407 175.192 175.510 0.149 0.000 1.170 98 N CA -0.708 52.422 53.050 0.132 0.000 0.825 98 N CB 1.491 40.051 38.487 0.122 0.000 1.299 98 N HN 0.520 nan 8.380 nan 0.000 0.502 99 D N -0.799 119.658 120.400 0.095 0.000 2.240 99 D HA 0.017 4.657 4.640 0.000 0.000 0.206 99 D C 1.138 177.486 176.300 0.080 0.000 0.963 99 D CA 0.995 55.051 54.000 0.093 0.000 0.863 99 D CB 0.106 40.945 40.800 0.066 0.000 0.973 99 D HN 0.356 nan 8.370 nan 0.000 0.501 100 S N 0.015 115.755 115.700 0.066 0.000 2.368 100 S HA 0.039 4.509 4.470 0.000 0.000 0.224 100 S C 1.464 176.093 174.600 0.048 0.000 1.029 100 S CA 0.753 58.983 58.200 0.050 0.000 0.988 100 S CB -0.555 62.670 63.200 0.042 0.000 0.838 100 S HN 0.321 nan 8.310 nan 0.000 0.462 101 G N 2.615 111.453 108.800 0.063 0.000 2.664 101 G HA2 0.338 4.298 3.960 0.000 0.000 0.242 101 G HA3 0.338 4.298 3.960 0.000 0.000 0.242 101 G C -2.645 172.264 174.900 0.014 0.000 1.225 101 G CA -0.955 44.171 45.100 0.044 0.000 0.849 101 G HN 0.135 nan 8.290 nan 0.000 0.581 102 P HA -0.012 nan 4.420 nan 0.000 0.269 102 P C 0.899 178.126 177.300 -0.122 0.000 1.205 102 P CA -0.253 62.796 63.100 -0.084 0.000 0.780 102 P CB 0.564 32.191 31.700 -0.122 0.000 0.858 103 R N 1.592 122.048 120.500 -0.072 0.000 2.126 103 R HA -0.066 4.274 4.340 0.000 0.000 0.224 103 R C 1.125 177.401 176.300 -0.041 0.000 1.128 103 R CA 1.486 57.578 56.100 -0.014 0.000 0.895 103 R CB -1.046 29.259 30.300 0.008 0.000 0.817 103 R HN 0.504 nan 8.270 nan 0.000 0.435 104 R N 0.310 120.753 120.500 -0.095 0.000 2.531 104 R HA 0.140 4.480 4.340 0.000 0.000 0.273 104 R C -0.944 175.219 176.300 -0.228 0.000 1.070 104 R CA -0.076 55.985 56.100 -0.065 0.000 1.112 104 R CB 0.488 30.763 30.300 -0.042 0.000 1.049 104 R HN 0.071 nan 8.270 nan 0.000 0.508 105 Y N 0.622 120.888 120.300 -0.057 0.000 2.326 105 Y HA 0.260 4.810 4.550 0.000 0.000 0.329 105 Y C -0.385 175.443 175.900 -0.120 0.000 0.973 105 Y CA -0.556 57.490 58.100 -0.089 0.000 1.162 105 Y CB 2.502 40.912 38.460 -0.084 0.000 1.147 105 Y HN 0.444 nan 8.280 nan 0.000 0.456 106 T N 5.389 119.943 114.554 0.001 0.000 2.786 106 T HA 0.509 4.860 4.350 0.000 0.000 0.283 106 T C -0.500 174.167 174.700 -0.056 0.000 0.992 106 T CA -0.519 61.563 62.100 -0.029 0.000 0.954 106 T CB 0.485 69.334 68.868 -0.032 0.000 0.934 106 T HN 0.253 nan 8.240 nan 0.000 0.440 107 I N 3.382 123.909 120.570 -0.071 0.000 2.330 107 I HA 0.587 4.757 4.170 0.000 0.000 0.289 107 I C 0.409 176.488 176.117 -0.062 0.000 1.001 107 I CA -0.948 60.300 61.300 -0.087 0.000 1.193 107 I CB 0.546 38.486 38.000 -0.100 0.000 1.345 107 I HN 0.650 nan 8.210 nan 0.000 0.461 108 A N 5.432 128.225 122.820 -0.045 0.000 2.337 108 A HA 0.960 5.281 4.320 0.000 0.000 0.331 108 A C -0.437 177.138 177.584 -0.015 0.000 1.137 108 A CA -0.520 51.496 52.037 -0.036 0.000 0.807 108 A CB 1.601 20.586 19.000 -0.026 0.000 1.250 108 A HN 0.813 nan 8.150 nan 0.000 0.468 109 A N 0.920 123.728 122.820 -0.021 0.000 2.422 109 A HA 0.651 4.971 4.320 0.000 0.000 0.302 109 A C -1.536 176.058 177.584 0.016 0.000 1.041 109 A CA -0.393 51.650 52.037 0.009 0.000 0.708 109 A CB 1.257 20.235 19.000 -0.036 0.000 1.257 109 A HN 1.496 nan 8.150 nan 0.000 0.414 110 L N 3.272 124.542 121.223 0.078 0.000 2.319 110 L HA 0.692 5.032 4.340 0.000 0.000 0.281 110 L C -1.117 175.859 176.870 0.176 0.000 1.005 110 L CA -0.392 54.505 54.840 0.095 0.000 0.828 110 L CB 0.859 42.974 42.059 0.093 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 3.940 125.285 121.223 0.204 0.000 2.325 111 L HA 0.764 5.104 4.340 0.000 0.000 0.278 111 L C 0.076 177.289 176.870 0.571 0.000 1.023 111 L CA -0.409 54.669 54.840 0.397 0.000 0.811 111 L CB 1.694 43.987 42.059 0.391 0.000 1.249 111 L HN 0.591 nan 8.230 nan 0.000 0.431 112 S N 1.072 117.062 115.700 0.483 0.000 2.627 112 S HA 0.430 4.900 4.470 0.000 0.000 0.283 112 S C -2.141 172.364 174.600 -0.159 0.000 1.127 112 S CA -0.881 57.428 58.200 0.182 0.000 0.863 112 S CB 2.434 65.711 63.200 0.129 0.000 1.121 112 S HN 0.348 nan 8.310 nan 0.000 0.479 113 P HA -0.061 nan 4.420 nan 0.000 0.216 113 P C 0.036 177.171 177.300 -0.274 0.000 1.153 113 P CA 1.442 64.119 63.100 -0.704 0.000 0.858 113 P CB 0.058 31.485 31.700 -0.455 0.000 0.789 114 Y N -2.164 118.062 120.300 -0.123 0.000 2.660 114 Y HA 0.469 5.019 4.550 0.000 0.000 0.254 114 Y C 0.659 176.587 175.900 0.047 0.000 1.176 114 Y CA -0.108 57.937 58.100 -0.092 0.000 1.195 114 Y CB 0.548 38.877 38.460 -0.218 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.090 115.969 115.700 0.299 0.000 2.547 115 S HA 0.668 5.138 4.470 0.000 0.000 0.270 115 S C -1.998 172.805 174.600 0.337 0.000 1.150 115 S CA -0.518 57.844 58.200 0.270 0.000 0.850 115 S CB 1.000 64.277 63.200 0.127 0.000 1.118 115 S HN 0.185 nan 8.310 nan 0.000 0.461 116 Y N -0.312 120.058 120.300 0.116 0.000 2.552 116 Y HA 0.823 5.373 4.550 0.000 0.000 0.337 116 Y C -1.045 174.874 175.900 0.032 0.000 1.094 116 Y CA -0.789 57.350 58.100 0.066 0.000 1.028 116 Y CB 0.929 39.399 38.460 0.016 0.000 1.321 116 Y HN 0.441 nan 8.280 nan 0.000 0.456 117 S N 1.614 117.450 115.700 0.227 0.000 2.566 117 S HA 0.808 5.278 4.470 0.000 0.000 0.298 117 S C -1.072 173.639 174.600 0.186 0.000 1.083 117 S CA -0.738 57.535 58.200 0.121 0.000 0.978 117 S CB 1.969 65.212 63.200 0.071 0.000 1.073 117 S HN 0.854 nan 8.310 nan 0.000 0.491 118 T N 2.604 117.235 114.554 0.129 0.000 2.956 118 T HA 0.630 4.980 4.350 0.000 0.000 0.312 118 T C -1.439 173.292 174.700 0.052 0.000 1.151 118 T CA -0.534 61.629 62.100 0.104 0.000 1.024 118 T CB 1.093 70.049 68.868 0.147 0.000 1.140 118 T HN 0.547 nan 8.240 nan 0.000 0.473 119 M N 3.243 122.856 119.600 0.022 0.000 2.550 119 M HA 0.787 5.267 4.480 0.000 0.000 0.292 119 M C -1.758 174.526 176.300 -0.025 0.000 1.221 119 M CA -0.731 54.570 55.300 0.002 0.000 0.873 119 M CB 1.979 34.580 32.600 0.001 0.000 1.727 119 M HN 0.788 nan 8.290 nan 0.000 0.459 120 A N 3.047 125.845 122.820 -0.037 0.000 2.343 120 A HA 0.717 5.037 4.320 0.000 0.000 0.316 120 A C -1.410 176.141 177.584 -0.055 0.000 1.104 120 A CA -0.564 51.434 52.037 -0.065 0.000 0.768 120 A CB 1.208 20.157 19.000 -0.085 0.000 1.213 120 A HN 0.544 nan 8.150 nan 0.000 0.456 121 V N 3.483 123.358 119.914 -0.065 0.000 2.350 121 V HA 0.394 4.514 4.120 0.000 0.000 0.285 121 V C -0.441 175.583 176.094 -0.115 0.000 1.014 121 V CA -0.469 61.789 62.300 -0.070 0.000 0.831 121 V CB 1.264 33.056 31.823 -0.052 0.000 1.000 121 V HN 0.626 nan 8.190 nan 0.000 0.433 122 V N 5.131 124.956 119.914 -0.149 0.000 2.384 122 V HA 0.762 4.882 4.120 0.000 0.000 0.287 122 V C 0.382 176.367 176.094 -0.182 0.000 1.020 122 V CA -0.094 62.049 62.300 -0.262 0.000 0.850 122 V CB 1.552 33.187 31.823 -0.312 0.000 0.987 122 V HN 1.043 nan 8.190 nan 0.000 0.436 123 T N 0.891 115.340 114.554 -0.176 0.000 2.654 123 T HA 0.475 4.825 4.350 0.000 0.000 0.289 123 T C 0.207 174.850 174.700 -0.096 0.000 1.062 123 T CA -0.631 61.404 62.100 -0.108 0.000 1.041 123 T CB 2.065 70.888 68.868 -0.074 0.000 1.417 123 T HN 0.259 nan 8.240 nan 0.000 0.510 124 N N 0.652 119.317 118.700 -0.058 0.000 2.460 124 N HA 0.301 5.041 4.740 0.000 0.000 0.193 124 N C -1.135 174.360 175.510 -0.026 0.000 1.080 124 N CA 0.037 53.064 53.050 -0.038 0.000 0.869 124 N CB -0.805 37.667 38.487 -0.026 0.000 1.201 124 N HN 0.599 nan 8.380 nan 0.000 0.457 125 P HA 0.015 nan 4.420 nan 0.000 0.262 125 P C 0.472 177.760 177.300 -0.021 0.000 1.339 125 P CA 0.849 63.936 63.100 -0.021 0.000 0.706 125 P CB 0.586 32.273 31.700 -0.021 0.000 1.424 126 K N -1.678 118.709 120.400 -0.022 0.000 2.446 126 K HA 0.290 4.611 4.320 0.000 0.000 0.238 126 K C 0.793 177.378 176.600 -0.025 0.000 1.193 126 K CA -0.082 56.191 56.287 -0.024 0.000 0.782 126 K CB 0.245 32.730 32.500 -0.025 0.000 1.506 126 K HN 0.132 nan 8.250 nan 0.000 0.417 127 E N 0.000 120.186 120.200 -0.023 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 127 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440