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 3iet_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGGG LVQPGGSMKI FcAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IKNNHETYYA ESVKGRFTIT RDDSKSRMSL QLRAEDTGIY YcSGGKVRNA DATA SEQUENCE XYWGQGTTVT VSSKTTTAPS VYPLAPVXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.005 176.000 0.008 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 2 V N 2.376 122.266 119.914 -0.041 0.000 2.521 2 V HA 0.231 4.347 4.120 -0.007 0.000 0.286 2 V C -0.221 175.862 176.094 -0.019 0.000 1.034 2 V CA 0.478 62.724 62.300 -0.091 0.000 1.045 2 V CB 1.029 32.486 31.823 -0.609 0.000 0.974 2 V HN 0.803 nan 8.190 nan 0.000 0.480 3 Q N 4.903 124.737 119.800 0.056 0.000 2.356 3 Q HA 0.594 4.930 4.340 -0.007 0.000 0.270 3 Q C -1.821 174.256 176.000 0.128 0.000 1.058 3 Q CA -0.655 55.194 55.803 0.077 0.000 0.802 3 Q CB 1.802 30.574 28.738 0.056 0.000 1.303 3 Q HN 0.527 nan 8.270 nan 0.000 0.444 4 L N 3.681 124.985 121.223 0.134 0.000 2.294 4 L HA 0.460 4.796 4.340 -0.007 0.000 0.283 4 L C -1.079 175.861 176.870 0.118 0.000 1.015 4 L CA -0.150 54.774 54.840 0.139 0.000 0.831 4 L CB 1.351 43.488 42.059 0.130 0.000 1.217 4 L HN 0.725 nan 8.230 nan 0.000 0.420 5 Q N 2.406 122.267 119.800 0.100 0.000 2.394 5 Q HA 0.465 4.800 4.340 -0.007 0.000 0.259 5 Q C -0.767 175.313 176.000 0.133 0.000 1.021 5 Q CA -0.410 55.455 55.803 0.103 0.000 0.805 5 Q CB 1.081 29.862 28.738 0.071 0.000 1.226 5 Q HN 0.484 nan 8.270 nan 0.000 0.476 6 Q N 1.093 120.994 119.800 0.170 0.000 2.394 6 Q HA 0.589 4.925 4.340 -0.007 0.000 0.248 6 Q C -0.602 175.513 176.000 0.192 0.000 0.992 6 Q CA 0.134 56.082 55.803 0.241 0.000 0.888 6 Q CB 1.302 30.211 28.738 0.286 0.000 1.257 6 Q HN 0.765 nan 8.270 nan 0.000 0.462 7 S N -1.290 114.546 115.700 0.226 0.000 2.615 7 S HA 0.732 5.198 4.470 -0.007 0.000 0.269 7 S C 0.249 174.963 174.600 0.190 0.000 1.161 7 S CA -0.373 57.924 58.200 0.163 0.000 0.817 7 S CB 1.391 64.664 63.200 0.122 0.000 1.131 7 S HN 1.226 nan 8.310 nan 0.000 0.467 8 G N -0.390 108.482 108.800 0.119 0.000 2.175 8 G HA2 0.032 3.988 3.960 -0.007 0.000 0.244 8 G HA3 0.032 3.988 3.960 -0.007 0.000 0.244 8 G C 0.737 175.623 174.900 -0.022 0.000 0.982 8 G CA 0.242 45.406 45.100 0.106 0.000 0.641 8 G HN 1.576 nan 8.290 nan 0.000 0.527 9 G N -0.704 108.067 108.800 -0.048 0.000 2.651 9 G HA2 0.784 4.740 3.960 -0.007 0.000 0.260 9 G HA3 0.784 4.740 3.960 -0.007 0.000 0.260 9 G C 0.708 175.547 174.900 -0.103 0.000 1.216 9 G CA 1.002 46.036 45.100 -0.109 0.000 0.913 9 G HN 1.795 nan 8.290 nan 0.000 0.535 10 G N -1.594 107.133 108.800 -0.122 0.000 2.356 10 G HA2 0.433 4.388 3.960 -0.007 0.000 0.266 10 G HA3 0.433 4.388 3.960 -0.007 0.000 0.266 10 G C -1.554 173.276 174.900 -0.117 0.000 1.312 10 G CA -0.250 44.779 45.100 -0.117 0.000 0.922 10 G HN 1.316 nan 8.290 nan 0.000 0.480 11 L N 0.736 121.895 121.223 -0.107 0.000 2.292 11 L HA 0.788 5.124 4.340 -0.007 0.000 0.284 11 L C -0.139 176.708 176.870 -0.038 0.000 1.065 11 L CA -0.536 54.258 54.840 -0.076 0.000 0.806 11 L CB 1.415 43.428 42.059 -0.077 0.000 1.175 11 L HN 0.787 nan 8.230 nan 0.000 0.431 12 V N 3.391 123.297 119.914 -0.014 0.000 2.841 12 V HA 0.456 4.572 4.120 -0.007 0.000 0.310 12 V C -0.369 175.740 176.094 0.025 0.000 1.090 12 V CA -0.944 61.349 62.300 -0.011 0.000 0.930 12 V CB 1.527 33.322 31.823 -0.046 0.000 1.014 12 V HN 0.784 nan 8.190 nan 0.000 0.425 13 Q N 3.091 122.906 119.800 0.024 0.000 2.364 13 Q HA 0.264 4.599 4.340 -0.007 0.000 0.267 13 Q C -2.414 173.603 176.000 0.028 0.000 0.999 13 Q CA -1.327 54.496 55.803 0.034 0.000 0.886 13 Q CB 0.434 29.187 28.738 0.025 0.000 1.243 13 Q HN 0.479 nan 8.270 nan 0.000 0.415 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C 0.521 177.834 177.300 0.021 0.000 1.183 14 P CA 1.167 64.287 63.100 0.032 0.000 0.763 14 P CB 0.436 32.156 31.700 0.033 0.000 0.807 15 G N 1.407 110.220 108.800 0.020 0.000 2.225 15 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.254 15 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.254 15 G C 0.647 175.549 174.900 0.004 0.000 0.988 15 G CA -0.029 45.079 45.100 0.013 0.000 0.625 15 G HN 0.898 nan 8.290 nan 0.000 0.527 16 G N -0.458 108.341 108.800 -0.001 0.000 2.543 16 G HA2 0.609 4.564 3.960 -0.007 0.000 0.290 16 G HA3 0.609 4.564 3.960 -0.007 0.000 0.290 16 G C -0.054 174.823 174.900 -0.038 0.000 1.310 16 G CA 0.683 45.772 45.100 -0.018 0.000 1.025 16 G HN 0.917 nan 8.290 nan 0.000 0.502 17 S N -0.774 114.890 115.700 -0.060 0.000 2.536 17 S HA 0.724 5.190 4.470 -0.007 0.000 0.298 17 S C -0.480 174.039 174.600 -0.135 0.000 1.083 17 S CA -0.457 57.684 58.200 -0.099 0.000 0.995 17 S CB 1.690 64.840 63.200 -0.084 0.000 1.058 17 S HN 0.662 nan 8.310 nan 0.000 0.488 18 M N 2.162 121.635 119.600 -0.212 0.000 2.414 18 M HA 0.421 4.897 4.480 -0.007 0.000 0.287 18 M C -2.265 173.823 176.300 -0.354 0.000 1.181 18 M CA -0.409 54.743 55.300 -0.246 0.000 0.933 18 M CB 1.701 34.141 32.600 -0.266 0.000 1.732 18 M HN 0.491 nan 8.290 nan 0.000 0.486 19 K N 5.714 125.926 120.400 -0.314 0.000 2.274 19 K HA 0.670 4.986 4.320 -0.007 0.000 0.262 19 K C -0.981 175.255 176.600 -0.606 0.000 0.961 19 K CA -0.676 55.305 56.287 -0.510 0.000 0.833 19 K CB 1.859 34.121 32.500 -0.396 0.000 1.102 19 K HN 0.705 nan 8.250 nan 0.000 0.436 20 I N -1.050 119.018 120.570 -0.836 0.000 2.797 20 I HA 0.662 4.828 4.170 -0.007 0.000 0.307 20 I C -0.971 174.690 176.117 -0.760 0.000 1.033 20 I CA -1.045 59.878 61.300 -0.628 0.000 1.071 20 I CB 1.128 38.818 38.000 -0.517 0.000 1.255 20 I HN 0.309 nan 8.210 nan 0.000 0.445 21 F N 2.563 122.571 119.950 0.096 0.000 2.603 21 F HA 0.657 5.180 4.527 -0.006 0.000 0.317 21 F C -0.460 175.555 175.800 0.358 0.000 1.066 21 F CA -0.825 57.310 58.000 0.225 0.000 0.941 21 F CB 1.941 40.991 39.000 0.084 0.000 1.291 21 F HN 0.661 nan 8.300 nan 0.000 0.472 22 c N 2.308 121.192 118.600 0.473 0.000 2.446 22 c HA 0.891 5.456 4.570 -0.007 0.000 0.329 22 c C -0.668 173.503 174.090 0.136 0.000 1.166 22 c CA -0.326 56.149 56.329 0.244 0.000 1.341 22 c CB -0.458 42.063 42.510 0.019 0.000 1.970 22 c HN 0.972 nan 8.230 nan 0.000 0.452 23 A N 4.655 127.523 122.820 0.080 0.000 2.276 23 A HA 0.852 5.168 4.320 -0.007 0.000 0.316 23 A C 0.080 177.653 177.584 -0.017 0.000 1.229 23 A CA 0.067 52.093 52.037 -0.019 0.000 0.851 23 A CB 0.765 19.749 19.000 -0.028 0.000 1.165 23 A HN 1.805 nan 8.150 nan 0.000 0.513 24 A N 2.200 124.954 122.820 -0.110 0.000 2.325 24 A HA 0.893 5.208 4.320 -0.007 0.000 0.333 24 A C 0.202 177.674 177.584 -0.186 0.000 1.155 24 A CA 0.097 52.107 52.037 -0.046 0.000 0.814 24 A CB 0.926 19.990 19.000 0.107 0.000 1.206 24 A HN 2.023 nan 8.150 nan 0.000 0.482 25 S N -0.542 115.085 115.700 -0.122 0.000 2.596 25 S HA 0.732 5.198 4.470 -0.007 0.000 0.270 25 S C 0.365 174.929 174.600 -0.059 0.000 1.155 25 S CA 0.069 58.178 58.200 -0.152 0.000 0.827 25 S CB 1.135 64.290 63.200 -0.075 0.000 1.130 25 S HN 2.627 nan 8.310 nan 0.000 0.467 26 G N 0.079 108.846 108.800 -0.055 0.000 2.157 26 G HA2 -0.059 3.896 3.960 -0.007 0.000 0.248 26 G HA3 -0.059 3.896 3.960 -0.007 0.000 0.248 26 G C -0.236 174.767 174.900 0.172 0.000 0.979 26 G CA 0.560 45.691 45.100 0.052 0.000 0.650 26 G HN 1.992 nan 8.290 nan 0.000 0.529 27 F N -2.395 117.540 119.950 -0.025 0.000 2.713 27 F HA 0.719 5.242 4.527 -0.007 0.000 0.311 27 F C -0.217 175.624 175.800 0.068 0.000 1.141 27 F CA -1.000 57.003 58.000 0.005 0.000 0.939 27 F CB 0.531 39.511 39.000 -0.033 0.000 1.325 27 F HN -0.008 nan 8.300 nan 0.000 0.453 28 T N 3.057 117.732 114.554 0.202 0.000 2.855 28 T HA 0.108 4.453 4.350 -0.007 0.000 0.290 28 T C 0.590 175.398 174.700 0.180 0.000 0.941 28 T CA 0.094 62.266 62.100 0.121 0.000 1.030 28 T CB -0.425 68.518 68.868 0.125 0.000 0.935 28 T HN 0.593 nan 8.240 nan 0.000 0.564 29 F N 3.369 123.242 119.950 -0.129 0.000 2.171 29 F HA -0.166 4.357 4.527 -0.006 0.000 0.300 29 F C 2.553 178.405 175.800 0.088 0.000 1.090 29 F CA 1.749 59.701 58.000 -0.079 0.000 1.293 29 F CB -0.158 38.702 39.000 -0.234 0.000 1.013 29 F HN 0.586 nan 8.300 nan 0.000 0.486 30 S N -0.982 114.848 115.700 0.217 0.000 2.442 30 S HA -0.201 4.265 4.470 -0.007 0.000 0.236 30 S C 1.568 176.222 174.600 0.090 0.000 1.007 30 S CA 1.461 59.765 58.200 0.173 0.000 0.965 30 S CB -0.566 62.736 63.200 0.171 0.000 0.773 30 S HN 0.402 nan 8.310 nan 0.000 0.504 31 D N 2.022 122.474 120.400 0.086 0.000 2.347 31 D HA 0.339 4.974 4.640 -0.007 0.000 0.213 31 D C 0.715 177.052 176.300 0.062 0.000 0.985 31 D CA 0.630 54.675 54.000 0.076 0.000 0.879 31 D CB 0.008 40.871 40.800 0.104 0.000 0.919 31 D HN 0.593 nan 8.370 nan 0.000 0.526 32 A N 0.426 123.258 122.820 0.020 0.000 2.331 32 A HA 0.255 4.571 4.320 -0.007 0.000 0.283 32 A C -0.619 176.979 177.584 0.022 0.000 1.142 32 A CA -0.428 51.618 52.037 0.016 0.000 0.812 32 A CB 0.505 19.521 19.000 0.027 0.000 1.074 32 A HN 0.144 nan 8.150 nan 0.000 0.497 33 W N 4.699 125.932 121.300 -0.112 0.000 2.331 33 W HA 0.535 5.191 4.660 -0.008 0.000 0.306 33 W C -1.160 175.280 176.519 -0.132 0.000 1.162 33 W CA -1.298 55.992 57.345 -0.092 0.000 1.232 33 W CB 0.970 30.395 29.460 -0.059 0.000 1.235 33 W HN 0.461 nan 8.180 nan 0.000 0.479 34 M N 5.517 125.261 119.600 0.240 0.000 2.508 34 M HA 0.345 4.821 4.480 -0.007 0.000 0.327 34 M C -0.538 175.748 176.300 -0.024 0.000 1.160 34 M CA -0.444 54.843 55.300 -0.022 0.000 0.980 34 M CB 1.798 34.346 32.600 -0.086 0.000 1.693 34 M HN 0.305 nan 8.290 nan 0.000 0.452 35 D N 0.697 120.977 120.400 -0.200 0.000 2.601 35 D HA 0.448 5.084 4.640 -0.007 0.000 0.230 35 D C -1.494 174.622 176.300 -0.306 0.000 1.106 35 D CA -0.132 53.795 54.000 -0.121 0.000 0.873 35 D CB 2.066 42.825 40.800 -0.069 0.000 1.515 35 D HN 0.487 nan 8.370 nan 0.000 0.468 36 W N 0.907 122.155 121.300 -0.086 0.000 2.478 36 W HA 0.503 5.158 4.660 -0.008 0.000 0.318 36 W C -0.439 176.015 176.519 -0.107 0.000 1.062 36 W CA -0.590 56.717 57.345 -0.062 0.000 1.210 36 W CB 1.528 30.991 29.460 0.005 0.000 1.325 36 W HN -0.081 nan 8.180 nan 0.000 0.496 37 V N 4.822 124.864 119.914 0.213 0.000 2.531 37 V HA 0.513 4.629 4.120 -0.007 0.000 0.301 37 V C -0.078 176.156 176.094 0.232 0.000 1.034 37 V CA -1.298 61.129 62.300 0.212 0.000 0.865 37 V CB 1.429 33.420 31.823 0.280 0.000 0.995 37 V HN 0.583 nan 8.190 nan 0.000 0.424 38 R N 3.660 124.156 120.500 -0.006 0.000 2.720 38 R HA 0.811 5.147 4.340 -0.007 0.000 0.272 38 R C -0.824 175.481 176.300 0.009 0.000 0.991 38 R CA -0.819 55.134 56.100 -0.244 0.000 1.010 38 R CB 2.131 31.925 30.300 -0.842 0.000 1.141 38 R HN 0.658 nan 8.270 nan 0.000 0.494 39 Q N 1.294 121.098 119.800 0.005 0.000 2.347 39 Q HA 0.417 4.753 4.340 -0.007 0.000 0.271 39 Q C -1.637 174.397 176.000 0.056 0.000 1.064 39 Q CA -0.644 55.228 55.803 0.114 0.000 0.800 39 Q CB 2.279 31.191 28.738 0.290 0.000 1.304 39 Q HN 0.934 nan 8.270 nan 0.000 0.438 40 S N 1.567 117.309 115.700 0.069 0.000 2.570 40 S HA 0.547 5.013 4.470 -0.007 0.000 0.270 40 S C -2.543 172.100 174.600 0.070 0.000 1.149 40 S CA -1.100 57.141 58.200 0.068 0.000 0.837 40 S CB 1.635 64.871 63.200 0.060 0.000 1.124 40 S HN 0.493 nan 8.310 nan 0.000 0.465 41 P HA 0.043 nan 4.420 nan 0.000 0.219 41 P C 0.338 177.671 177.300 0.055 0.000 1.150 41 P CA 1.081 64.219 63.100 0.065 0.000 0.814 41 P CB -0.158 31.583 31.700 0.069 0.000 0.787 42 E N -0.806 119.427 120.200 0.055 0.000 2.463 42 E HA 0.076 4.421 4.350 -0.007 0.000 0.191 42 E C 1.084 177.710 176.600 0.043 0.000 1.083 42 E CA 0.423 56.851 56.400 0.046 0.000 0.872 42 E CB -0.121 29.608 29.700 0.047 0.000 0.966 42 E HN 0.208 nan 8.360 nan 0.000 0.491 43 K N -1.509 118.919 120.400 0.046 0.000 2.343 43 K HA 0.113 4.429 4.320 -0.007 0.000 0.168 43 K C 0.709 177.340 176.600 0.051 0.000 1.857 43 K CA 0.301 56.616 56.287 0.045 0.000 1.014 43 K CB 0.550 33.076 32.500 0.044 0.000 1.735 43 K HN 0.227 nan 8.250 nan 0.000 0.527 44 G N 1.794 110.628 108.800 0.056 0.000 2.574 44 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.282 44 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.282 44 G C -0.390 174.559 174.900 0.083 0.000 1.257 44 G CA 0.033 45.170 45.100 0.063 0.000 0.956 44 G HN 0.083 nan 8.290 nan 0.000 0.560 45 L N 1.044 122.322 121.223 0.091 0.000 2.367 45 L HA 0.526 4.862 4.340 -0.007 0.000 0.275 45 L C 0.585 177.536 176.870 0.135 0.000 1.129 45 L CA 0.182 55.102 54.840 0.133 0.000 0.839 45 L CB 1.115 43.248 42.059 0.124 0.000 1.133 45 L HN 0.687 nan 8.230 nan 0.000 0.453 46 E N 2.781 123.072 120.200 0.152 0.000 2.260 46 E HA 0.128 4.474 4.350 -0.007 0.000 0.266 46 E C -1.487 175.230 176.600 0.196 0.000 0.887 46 E CA -0.778 55.709 56.400 0.145 0.000 0.777 46 E CB 1.378 31.119 29.700 0.069 0.000 1.205 46 E HN 0.447 nan 8.360 nan 0.000 0.414 47 W N 5.309 126.647 121.300 0.065 0.000 2.210 47 W HA 0.182 4.838 4.660 -0.007 0.000 0.330 47 W C -0.333 176.235 176.519 0.083 0.000 1.334 47 W CA 0.103 57.488 57.345 0.066 0.000 1.227 47 W CB 0.908 30.389 29.460 0.035 0.000 1.178 47 W HN 0.377 nan 8.180 nan 0.000 0.560 48 V N 4.549 124.064 119.914 -0.665 0.000 3.013 48 V HA 0.499 4.615 4.120 -0.007 0.000 0.238 48 V C 0.586 176.119 176.094 -0.934 0.000 1.161 48 V CA 0.801 62.779 62.300 -0.536 0.000 1.170 48 V CB -0.264 31.505 31.823 -0.091 0.000 0.917 48 V HN 0.761 nan 8.190 nan 0.000 0.478 49 A N 0.413 122.485 122.820 -1.248 0.000 2.590 49 A HA 0.669 4.985 4.320 -0.007 0.000 0.294 49 A C -1.288 176.133 177.584 -0.271 0.000 1.046 49 A CA -0.399 51.154 52.037 -0.808 0.000 0.684 49 A CB 1.208 20.040 19.000 -0.279 0.000 1.279 49 A HN 0.329 nan 8.150 nan 0.000 0.415 50 E N 1.082 121.371 120.200 0.149 0.000 2.369 50 E HA 0.869 5.214 4.350 -0.007 0.000 0.270 50 E C -1.035 175.719 176.600 0.255 0.000 0.909 50 E CA -0.688 55.950 56.400 0.397 0.000 0.775 50 E CB 2.144 32.293 29.700 0.748 0.000 1.270 50 E HN 0.895 nan 8.360 nan 0.000 0.445 51 I N 0.038 120.775 120.570 0.278 0.000 3.567 51 I HA 0.336 4.501 4.170 -0.007 0.000 0.302 51 I C -0.716 175.535 176.117 0.222 0.000 1.158 51 I CA -1.093 60.320 61.300 0.187 0.000 1.027 51 I CB 2.200 40.257 38.000 0.095 0.000 1.363 51 I HN 0.652 nan 8.210 nan 0.000 0.480 52 K N 1.450 121.918 120.400 0.114 0.000 2.681 52 K HA 0.231 4.546 4.320 -0.007 0.000 0.211 52 K C 0.033 176.569 176.600 -0.106 0.000 1.075 52 K CA -0.083 56.158 56.287 -0.077 0.000 1.141 52 K CB -0.377 32.120 32.500 -0.006 0.000 0.896 52 K HN 0.511 nan 8.250 nan 0.000 0.470 53 N N 2.730 121.372 118.700 -0.095 0.000 2.050 53 N HA -0.267 4.469 4.740 -0.007 0.000 0.242 53 N C -0.527 174.941 175.510 -0.070 0.000 1.170 53 N CA 0.968 53.957 53.050 -0.100 0.000 0.841 53 N CB -0.460 37.924 38.487 -0.171 0.000 1.227 53 N HN 0.474 nan 8.380 nan 0.000 0.636 54 N N -1.016 117.624 118.700 -0.100 0.000 2.741 54 N HA -0.204 4.532 4.740 -0.007 0.000 0.250 54 N C -0.584 174.904 175.510 -0.037 0.000 1.115 54 N CA 1.166 54.144 53.050 -0.121 0.000 0.724 54 N CB -2.042 36.406 38.487 -0.064 0.000 1.090 54 N HN 0.675 nan 8.380 nan 0.000 0.558 55 H N -1.434 117.624 119.070 -0.020 0.000 2.731 55 H HA -0.209 4.343 4.556 -0.007 0.000 0.305 55 H C -0.248 175.070 175.328 -0.018 0.000 1.132 55 H CA 0.856 56.903 56.048 -0.002 0.000 1.148 55 H CB -1.159 28.621 29.762 0.030 0.000 1.379 55 H HN 0.455 nan 8.280 nan 0.000 0.398 56 E N 1.925 122.162 120.200 0.061 0.000 2.465 56 E HA 0.042 4.388 4.350 -0.007 0.000 0.260 56 E C 0.847 177.373 176.600 -0.123 0.000 0.980 56 E CA 0.844 57.212 56.400 -0.053 0.000 0.927 56 E CB 0.701 30.389 29.700 -0.021 0.000 0.934 56 E HN 0.366 nan 8.360 nan 0.000 0.459 57 T N 0.635 115.002 114.554 -0.312 0.000 2.925 57 T HA 0.588 4.934 4.350 -0.007 0.000 0.285 57 T C -0.748 173.540 174.700 -0.687 0.000 1.021 57 T CA -0.689 61.221 62.100 -0.316 0.000 1.042 57 T CB 0.693 69.462 68.868 -0.165 0.000 1.037 57 T HN 0.343 nan 8.240 nan 0.000 0.481 58 Y N -0.441 119.814 120.300 -0.075 0.000 2.544 58 Y HA 0.568 5.113 4.550 -0.007 0.000 0.342 58 Y C -1.236 174.601 175.900 -0.104 0.000 1.062 58 Y CA -1.310 56.862 58.100 0.119 0.000 1.023 58 Y CB 1.980 40.641 38.460 0.335 0.000 1.308 58 Y HN 0.697 nan 8.280 nan 0.000 0.457 59 Y N 0.537 121.057 120.300 0.367 0.000 2.499 59 Y HA 0.730 5.275 4.550 -0.008 0.000 0.347 59 Y C 0.210 176.169 175.900 0.098 0.000 0.987 59 Y CA -1.502 56.628 58.100 0.050 0.000 1.044 59 Y CB 1.733 40.209 38.460 0.026 0.000 1.245 59 Y HN 0.735 nan 8.280 nan 0.000 0.461 60 A N 1.214 123.996 122.820 -0.064 0.000 2.483 60 A HA 0.093 4.408 4.320 -0.007 0.000 0.238 60 A C 1.296 178.953 177.584 0.122 0.000 1.070 60 A CA -0.124 52.005 52.037 0.153 0.000 0.770 60 A CB 0.262 19.263 19.000 0.002 0.000 1.008 60 A HN 0.941 nan 8.150 nan 0.000 0.497 61 E N 1.137 121.423 120.200 0.144 0.000 2.265 61 E HA -0.151 4.194 4.350 -0.007 0.000 0.196 61 E C 1.979 178.579 176.600 -0.000 0.000 0.996 61 E CA 1.896 58.344 56.400 0.080 0.000 0.832 61 E CB -0.161 29.590 29.700 0.085 0.000 0.756 61 E HN 0.782 nan 8.360 nan 0.000 0.491 62 S N -1.074 114.608 115.700 -0.030 0.000 2.453 62 S HA -0.099 4.367 4.470 -0.007 0.000 0.231 62 S C 1.773 176.244 174.600 -0.215 0.000 1.005 62 S CA 0.829 58.975 58.200 -0.091 0.000 0.949 62 S CB 0.082 63.237 63.200 -0.075 0.000 0.774 62 S HN 0.268 nan 8.310 nan 0.000 0.510 63 V N -2.858 116.882 119.914 -0.289 0.000 3.502 63 V HA 0.471 4.587 4.120 -0.007 0.000 0.288 63 V C 0.272 176.158 176.094 -0.347 0.000 1.461 63 V CA -0.553 61.401 62.300 -0.577 0.000 1.029 63 V CB -0.642 30.532 31.823 -1.081 0.000 0.843 63 V HN 0.162 nan 8.190 nan 0.000 0.438 64 K N 2.060 122.361 120.400 -0.165 0.000 2.473 64 K HA 0.384 4.699 4.320 -0.007 0.000 0.277 64 K C 1.337 177.835 176.600 -0.169 0.000 1.052 64 K CA 1.661 57.865 56.287 -0.138 0.000 1.114 64 K CB -0.118 32.375 32.500 -0.012 0.000 0.869 64 K HN 0.927 nan 8.250 nan 0.000 0.481 65 G N 3.960 112.618 108.800 -0.237 0.000 2.258 65 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.233 65 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.233 65 G C 1.011 175.846 174.900 -0.108 0.000 1.006 65 G CA 0.386 45.394 45.100 -0.154 0.000 0.620 65 G HN 0.629 nan 8.290 nan 0.000 0.511 66 R N -1.096 119.356 120.500 -0.081 0.000 2.225 66 R HA 0.379 4.715 4.340 -0.007 0.000 0.194 66 R C 0.032 176.510 176.300 0.297 0.000 0.957 66 R CA 0.302 56.449 56.100 0.078 0.000 1.042 66 R CB 0.330 30.679 30.300 0.081 0.000 1.004 66 R HN 0.264 nan 8.270 nan 0.000 0.509 67 F N 0.723 120.549 119.950 -0.207 0.000 2.469 67 F HA 0.371 4.895 4.527 -0.006 0.000 0.332 67 F C 0.060 175.736 175.800 -0.206 0.000 1.103 67 F CA -1.083 56.820 58.000 -0.162 0.000 0.979 67 F CB 2.094 41.062 39.000 -0.053 0.000 1.137 67 F HN -0.313 nan 8.300 nan 0.000 0.463 68 T N 4.943 119.529 114.554 0.053 0.000 2.840 68 T HA 0.479 4.824 4.350 -0.007 0.000 0.287 68 T C -0.386 174.418 174.700 0.173 0.000 0.991 68 T CA -0.385 61.791 62.100 0.125 0.000 0.964 68 T CB 1.337 70.219 68.868 0.024 0.000 0.954 68 T HN 0.478 nan 8.240 nan 0.000 0.438 69 I N 2.656 123.438 120.570 0.352 0.000 2.440 69 I HA 0.555 4.720 4.170 -0.007 0.000 0.294 69 I C -0.242 175.974 176.117 0.165 0.000 0.995 69 I CA 0.218 61.647 61.300 0.214 0.000 1.306 69 I CB 1.064 39.172 38.000 0.181 0.000 1.407 69 I HN 0.484 nan 8.210 nan 0.000 0.501 70 T N 6.712 121.355 114.554 0.148 0.000 2.933 70 T HA 0.557 4.902 4.350 -0.007 0.000 0.305 70 T C -1.302 173.475 174.700 0.128 0.000 1.092 70 T CA -0.719 61.451 62.100 0.117 0.000 1.008 70 T CB 1.376 70.300 68.868 0.093 0.000 1.102 70 T HN 0.752 nan 8.240 nan 0.000 0.469 71 R N 1.569 122.112 120.500 0.071 0.000 2.698 71 R HA 0.701 5.037 4.340 -0.007 0.000 0.275 71 R C -2.109 174.213 176.300 0.036 0.000 1.001 71 R CA -0.882 55.258 56.100 0.067 0.000 0.896 71 R CB 1.863 32.176 30.300 0.022 0.000 1.218 71 R HN 0.452 nan 8.270 nan 0.000 0.462 72 D N 1.772 122.202 120.400 0.051 0.000 2.421 72 D HA 0.154 4.790 4.640 -0.007 0.000 0.254 72 D C -0.437 175.865 176.300 0.003 0.000 1.238 72 D CA -0.352 53.665 54.000 0.030 0.000 0.919 72 D CB 1.642 42.438 40.800 -0.007 0.000 1.152 72 D HN 0.544 nan 8.370 nan 0.000 0.552 73 D N 0.984 121.467 120.400 0.139 0.000 2.144 73 D HA -0.157 4.479 4.640 -0.007 0.000 0.200 73 D C 2.036 178.361 176.300 0.042 0.000 0.978 73 D CA 1.146 55.274 54.000 0.214 0.000 0.833 73 D CB 0.076 41.063 40.800 0.313 0.000 0.961 73 D HN 0.480 nan 8.370 nan 0.000 0.470 74 S N -0.028 115.687 115.700 0.025 0.000 2.419 74 S HA -0.152 4.313 4.470 -0.007 0.000 0.233 74 S C 1.761 176.314 174.600 -0.079 0.000 1.016 74 S CA 1.037 59.228 58.200 -0.015 0.000 0.974 74 S CB -0.046 63.154 63.200 0.000 0.000 0.786 74 S HN 0.003 nan 8.310 nan 0.000 0.492 75 K N 1.003 121.326 120.400 -0.127 0.000 2.373 75 K HA 0.374 4.690 4.320 -0.007 0.000 0.202 75 K C 0.048 176.454 176.600 -0.323 0.000 1.025 75 K CA 0.065 56.248 56.287 -0.175 0.000 1.115 75 K CB -0.135 32.286 32.500 -0.130 0.000 0.858 75 K HN 0.185 nan 8.250 nan 0.000 0.525 76 S N 0.805 116.201 115.700 -0.507 0.000 3.477 76 S HA -0.236 4.230 4.470 -0.007 0.000 0.371 76 S C -0.352 173.576 174.600 -1.120 0.000 0.965 76 S CA 0.978 58.525 58.200 -1.089 0.000 1.239 76 S CB -1.007 61.792 63.200 -0.668 0.000 0.918 76 S HN 0.513 nan 8.310 nan 0.000 0.498 77 R N 0.403 120.365 120.500 -0.896 0.000 2.651 77 R HA 0.718 5.054 4.340 -0.007 0.000 0.278 77 R C -0.446 175.803 176.300 -0.086 0.000 1.010 77 R CA -0.892 54.993 56.100 -0.359 0.000 0.896 77 R CB 1.143 31.356 30.300 -0.145 0.000 1.211 77 R HN 0.470 nan 8.270 nan 0.000 0.456 78 M N 0.651 120.344 119.600 0.156 0.000 2.691 78 M HA 0.670 5.145 4.480 -0.007 0.000 0.293 78 M C -1.282 175.237 176.300 0.365 0.000 1.259 78 M CA -0.606 54.861 55.300 0.278 0.000 0.827 78 M CB 2.442 35.242 32.600 0.335 0.000 1.753 78 M HN 0.618 nan 8.290 nan 0.000 0.465 79 S N 0.841 116.732 115.700 0.318 0.000 2.697 79 S HA 0.871 5.336 4.470 -0.007 0.000 0.289 79 S C -1.584 173.014 174.600 -0.004 0.000 1.149 79 S CA -0.859 57.396 58.200 0.092 0.000 0.850 79 S CB 2.076 65.150 63.200 -0.210 0.000 1.151 79 S HN 0.975 nan 8.310 nan 0.000 0.491 80 L N 1.135 122.039 121.223 -0.532 0.000 2.404 80 L HA 0.521 4.856 4.340 -0.007 0.000 0.272 80 L C -1.237 175.221 176.870 -0.688 0.000 0.980 80 L CA -0.140 54.284 54.840 -0.693 0.000 0.836 80 L CB 1.666 42.910 42.059 -1.359 0.000 1.238 80 L HN 0.863 nan 8.230 nan 0.000 0.408 81 Q N 5.966 125.484 119.800 -0.469 0.000 2.325 81 Q HA 0.821 5.157 4.340 -0.007 0.000 0.262 81 Q C -1.466 174.259 176.000 -0.458 0.000 0.968 81 Q CA -0.456 55.092 55.803 -0.425 0.000 0.877 81 Q CB 2.343 30.932 28.738 -0.248 0.000 1.253 81 Q HN 0.615 nan 8.270 nan 0.000 0.448 82 L N 1.653 122.916 121.223 0.066 0.000 2.731 82 L HA 0.481 4.817 4.340 -0.007 0.000 0.256 82 L C -1.199 175.715 176.870 0.073 0.000 0.947 82 L CA -0.657 54.241 54.840 0.097 0.000 0.914 82 L CB 2.408 44.495 42.059 0.046 0.000 1.470 82 L HN 0.535 nan 8.230 nan 0.000 0.421 83 R N 0.419 120.971 120.500 0.088 0.000 2.854 83 R HA 0.672 5.008 4.340 -0.007 0.000 0.271 83 R C 0.720 177.066 176.300 0.077 0.000 0.996 83 R CA -0.158 55.981 56.100 0.064 0.000 0.961 83 R CB 1.721 32.049 30.300 0.047 0.000 1.182 83 R HN 0.755 nan 8.270 nan 0.000 0.479 84 A N 1.753 124.613 122.820 0.066 0.000 1.927 84 A HA -0.245 4.070 4.320 -0.007 0.000 0.220 84 A C 1.555 179.189 177.584 0.085 0.000 1.185 84 A CA 1.910 53.993 52.037 0.076 0.000 0.639 84 A CB -0.491 18.546 19.000 0.061 0.000 0.820 84 A HN 0.840 nan 8.150 nan 0.000 0.451 85 E N 0.326 120.569 120.200 0.071 0.000 2.409 85 E HA -0.159 4.187 4.350 -0.007 0.000 0.198 85 E C 0.446 177.103 176.600 0.095 0.000 1.024 85 E CA 1.076 57.517 56.400 0.069 0.000 0.861 85 E CB -0.542 29.184 29.700 0.043 0.000 0.788 85 E HN 0.646 nan 8.360 nan 0.000 0.521 86 D N 1.451 121.930 120.400 0.133 0.000 2.323 86 D HA -0.022 4.614 4.640 -0.007 0.000 0.209 86 D C 0.139 176.613 176.300 0.291 0.000 0.973 86 D CA 0.424 54.565 54.000 0.235 0.000 0.874 86 D CB -0.081 40.901 40.800 0.304 0.000 0.930 86 D HN 0.035 nan 8.370 nan 0.000 0.521 87 T N 1.012 115.683 114.554 0.194 0.000 2.866 87 T HA 0.361 4.707 4.350 -0.007 0.000 0.293 87 T C 0.586 175.411 174.700 0.208 0.000 1.005 87 T CA 0.498 62.710 62.100 0.187 0.000 1.162 87 T CB 0.820 69.774 68.868 0.144 0.000 0.968 87 T HN 0.267 nan 8.240 nan 0.000 0.530 88 G N 2.283 111.237 108.800 0.258 0.000 2.320 88 G HA2 0.416 4.372 3.960 -0.007 0.000 0.296 88 G HA3 0.416 4.372 3.960 -0.007 0.000 0.296 88 G C -1.399 173.613 174.900 0.187 0.000 1.306 88 G CA -1.117 44.082 45.100 0.166 0.000 0.836 88 G HN 0.701 nan 8.290 nan 0.000 0.517 89 I N 0.740 121.327 120.570 0.029 0.000 2.396 89 I HA 0.278 4.443 4.170 -0.007 0.000 0.289 89 I C -0.816 175.195 176.117 -0.177 0.000 1.056 89 I CA -0.384 60.864 61.300 -0.087 0.000 1.365 89 I CB 0.639 38.480 38.000 -0.264 0.000 1.407 89 I HN 0.281 nan 8.210 nan 0.000 0.509 90 Y N 6.359 126.543 120.300 -0.193 0.000 2.385 90 Y HA 0.378 4.924 4.550 -0.007 0.000 0.341 90 Y C -0.365 175.580 175.900 0.076 0.000 0.965 90 Y CA -0.606 57.485 58.100 -0.014 0.000 1.180 90 Y CB 0.455 38.929 38.460 0.024 0.000 1.139 90 Y HN 0.332 nan 8.280 nan 0.000 0.502 91 Y N 1.589 122.136 120.300 0.412 0.000 2.310 91 Y HA 0.369 4.914 4.550 -0.007 0.000 0.326 91 Y C 0.401 176.361 175.900 0.098 0.000 1.151 91 Y CA -1.034 57.253 58.100 0.311 0.000 1.195 91 Y CB 0.985 39.669 38.460 0.374 0.000 1.210 91 Y HN 0.588 nan 8.280 nan 0.000 0.483 92 c N 2.969 121.560 118.600 -0.015 0.000 2.369 92 c HA 0.783 5.349 4.570 -0.007 0.000 0.358 92 c C 0.051 173.892 174.090 -0.416 0.000 1.274 92 c CA -0.068 55.904 56.329 -0.595 0.000 1.935 92 c CB -0.528 41.623 42.510 -0.598 0.000 2.431 92 c HN 0.809 nan 8.230 nan 0.000 0.545 93 S N 3.049 118.396 115.700 -0.589 0.000 2.540 93 S HA 0.922 5.387 4.470 -0.007 0.000 0.275 93 S C -0.371 173.942 174.600 -0.477 0.000 1.123 93 S CA 0.373 58.149 58.200 -0.707 0.000 0.907 93 S CB 1.422 63.780 63.200 -1.403 0.000 1.081 93 S HN 1.672 nan 8.310 nan 0.000 0.476 94 G N 0.986 109.578 108.800 -0.347 0.000 2.428 94 G HA2 0.720 4.675 3.960 -0.007 0.000 0.304 94 G HA3 0.720 4.675 3.960 -0.007 0.000 0.304 94 G C -0.285 174.514 174.900 -0.167 0.000 1.303 94 G CA 0.136 45.099 45.100 -0.227 0.000 0.825 94 G HN 1.720 nan 8.290 nan 0.000 0.484 95 G N -1.406 107.313 108.800 -0.135 0.000 2.361 95 G HA2 0.447 4.403 3.960 -0.007 0.000 0.305 95 G HA3 0.447 4.403 3.960 -0.007 0.000 0.305 95 G C 0.234 175.132 174.900 -0.003 0.000 1.367 95 G CA 0.355 45.375 45.100 -0.133 0.000 0.951 95 G HN 0.734 nan 8.290 nan 0.000 0.615 96 K N -0.458 119.960 120.400 0.030 0.000 2.097 96 K HA 0.004 4.319 4.320 -0.007 0.000 0.206 96 K C 2.389 179.039 176.600 0.083 0.000 1.049 96 K CA 1.592 57.927 56.287 0.079 0.000 0.933 96 K CB -0.635 31.912 32.500 0.078 0.000 0.717 96 K HN 0.341 nan 8.250 nan 0.000 0.442 97 V N 0.488 120.408 119.914 0.011 0.000 3.235 97 V HA -0.019 4.097 4.120 -0.007 0.000 0.259 97 V C 0.181 176.242 176.094 -0.055 0.000 1.133 97 V CA 0.286 62.578 62.300 -0.014 0.000 1.128 97 V CB -0.961 30.819 31.823 -0.073 0.000 0.757 97 V HN 0.595 nan 8.190 nan 0.000 0.469 98 R N 1.376 121.813 120.500 -0.104 0.000 1.210 98 R HA -0.194 4.142 4.340 -0.007 0.000 0.422 98 R C 0.036 176.161 176.300 -0.292 0.000 1.319 98 R CA 0.788 56.727 56.100 -0.268 0.000 0.951 98 R CB -2.186 27.822 30.300 -0.488 0.000 3.017 98 R HN 0.393 nan 8.270 nan 0.000 0.506 99 N N -0.519 117.983 118.700 -0.330 0.000 2.778 99 N HA -0.255 4.480 4.740 -0.007 0.000 0.249 99 N C 0.425 175.884 175.510 -0.086 0.000 1.069 99 N CA 1.615 54.512 53.050 -0.256 0.000 0.831 99 N CB -1.277 37.164 38.487 -0.077 0.000 1.142 99 N HN 0.977 nan 8.380 nan 0.000 0.573 103 W N 0.790 122.132 121.300 0.070 0.000 2.915 103 W HA 0.732 5.388 4.660 -0.008 0.000 0.337 103 W C 0.257 176.820 176.519 0.074 0.000 1.102 103 W CA -1.146 56.211 57.345 0.019 0.000 1.224 103 W CB 1.986 31.391 29.460 -0.092 0.000 1.416 103 W HN 0.757 nan 8.180 nan 0.000 0.503 104 G N 0.705 109.681 108.800 0.293 0.000 2.557 104 G HA2 0.367 4.323 3.960 -0.007 0.000 0.292 104 G HA3 0.367 4.323 3.960 -0.007 0.000 0.292 104 G C 0.261 175.369 174.900 0.347 0.000 1.237 104 G CA -0.484 44.773 45.100 0.261 0.000 0.978 104 G HN 0.523 nan 8.290 nan 0.000 0.498 105 Q N -0.842 119.121 119.800 0.273 0.000 2.436 105 Q HA 0.378 4.714 4.340 -0.007 0.000 0.209 105 Q C 1.125 177.333 176.000 0.347 0.000 0.965 105 Q CA 0.445 56.418 55.803 0.283 0.000 0.910 105 Q CB -0.227 28.616 28.738 0.175 0.000 0.980 105 Q HN 1.497 nan 8.270 nan 0.000 0.491 106 G N -0.839 108.158 108.800 0.328 0.000 2.712 106 G HA2 -0.053 3.903 3.960 -0.007 0.000 0.686 106 G HA3 -0.053 3.903 3.960 -0.007 0.000 0.686 106 G C -0.796 174.166 174.900 0.103 0.000 1.321 106 G CA -0.358 44.838 45.100 0.159 0.000 0.813 106 G HN 0.365 nan 8.290 nan 0.000 0.599 107 T N 0.213 114.819 114.554 0.086 0.000 2.886 107 T HA 0.765 5.111 4.350 -0.007 0.000 0.292 107 T C 0.591 175.307 174.700 0.027 0.000 1.012 107 T CA 0.617 62.751 62.100 0.057 0.000 0.982 107 T CB 1.020 69.933 68.868 0.075 0.000 1.018 107 T HN 1.541 nan 8.240 nan 0.000 0.451 108 T N 1.825 116.375 114.554 -0.007 0.000 2.897 108 T HA 0.600 4.946 4.350 -0.007 0.000 0.294 108 T C -0.186 174.486 174.700 -0.046 0.000 1.004 108 T CA -0.695 61.404 62.100 -0.002 0.000 1.106 108 T CB 1.032 69.885 68.868 -0.025 0.000 0.949 108 T HN 0.392 nan 8.240 nan 0.000 0.520 109 V N 2.840 122.748 119.914 -0.010 0.000 2.376 109 V HA 0.542 4.658 4.120 -0.007 0.000 0.287 109 V C 0.371 176.462 176.094 -0.005 0.000 1.015 109 V CA -0.802 61.433 62.300 -0.109 0.000 0.834 109 V CB 1.309 32.915 31.823 -0.362 0.000 1.001 109 V HN 1.151 nan 8.190 nan 0.000 0.428 110 T N 4.318 118.853 114.554 -0.032 0.000 2.772 110 T HA 0.574 4.919 4.350 -0.007 0.000 0.288 110 T C -0.667 174.058 174.700 0.043 0.000 0.994 110 T CA -0.427 61.686 62.100 0.021 0.000 0.951 110 T CB 1.191 70.046 68.868 -0.022 0.000 0.933 110 T HN 0.301 nan 8.240 nan 0.000 0.447 111 V N 5.217 125.182 119.914 0.086 0.000 2.304 111 V HA 0.663 4.778 4.120 -0.007 0.000 0.269 111 V C 0.306 176.475 176.094 0.126 0.000 1.036 111 V CA -0.426 61.924 62.300 0.083 0.000 0.840 111 V CB 0.332 32.200 31.823 0.075 0.000 1.036 111 V HN 0.998 nan 8.190 nan 0.000 0.466 112 S N 2.763 118.553 115.700 0.149 0.000 2.537 112 S HA 0.337 4.802 4.470 -0.007 0.000 0.271 112 S C 0.679 175.370 174.600 0.153 0.000 1.148 112 S CA 0.177 58.487 58.200 0.184 0.000 0.868 112 S CB 2.223 65.640 63.200 0.361 0.000 1.115 112 S HN 0.687 nan 8.310 nan 0.000 0.461 113 S N 2.399 118.154 115.700 0.092 0.000 2.558 113 S HA 0.224 4.690 4.470 -0.007 0.000 0.217 113 S C 0.336 174.970 174.600 0.056 0.000 0.975 113 S CA 0.193 58.431 58.200 0.063 0.000 0.912 113 S CB -0.401 62.817 63.200 0.029 0.000 0.776 113 S HN 0.662 nan 8.310 nan 0.000 0.526 114 K N 2.674 123.096 120.400 0.036 0.000 2.414 114 K HA 0.167 4.483 4.320 -0.007 0.000 0.272 114 K C 0.563 177.251 176.600 0.147 0.000 0.993 114 K CA 0.279 56.531 56.287 -0.059 0.000 0.964 114 K CB 0.508 32.695 32.500 -0.521 0.000 0.925 114 K HN 0.392 nan 8.250 nan 0.000 0.487 115 T N -1.721 112.902 114.554 0.116 0.000 2.918 115 T HA 0.140 4.486 4.350 -0.007 0.000 0.283 115 T C 0.380 175.262 174.700 0.304 0.000 1.001 115 T CA -1.041 61.169 62.100 0.183 0.000 1.041 115 T CB 1.420 70.349 68.868 0.102 0.000 1.028 115 T HN 0.601 nan 8.240 nan 0.000 0.511 116 T N 0.785 115.494 114.554 0.259 0.000 2.919 116 T HA 0.422 4.768 4.350 -0.007 0.000 0.302 116 T C -0.400 174.455 174.700 0.259 0.000 1.031 116 T CA -0.263 62.010 62.100 0.289 0.000 1.127 116 T CB -0.209 68.763 68.868 0.172 0.000 0.952 116 T HN 0.775 nan 8.240 nan 0.000 0.540 117 T N 3.657 118.403 114.554 0.321 0.000 2.937 117 T HA 0.656 5.001 4.350 -0.007 0.000 0.297 117 T C -0.007 174.805 174.700 0.187 0.000 0.991 117 T CA -0.499 61.734 62.100 0.222 0.000 0.990 117 T CB 1.315 70.297 68.868 0.189 0.000 0.991 117 T HN 1.048 nan 8.240 nan 0.000 0.440 118 A N 4.996 127.898 122.820 0.137 0.000 2.386 118 A HA 0.676 4.992 4.320 -0.007 0.000 0.248 118 A C -2.246 175.321 177.584 -0.028 0.000 1.082 118 A CA -1.130 50.943 52.037 0.059 0.000 0.789 118 A CB -0.208 18.840 19.000 0.080 0.000 1.025 118 A HN 0.530 nan 8.150 nan 0.000 0.490 119 P HA 0.288 nan 4.420 nan 0.000 0.286 119 P C -0.664 176.564 177.300 -0.120 0.000 1.261 119 P CA -0.379 62.684 63.100 -0.061 0.000 0.821 119 P CB 1.285 32.898 31.700 -0.145 0.000 1.013 120 S N 0.694 116.294 115.700 -0.167 0.000 2.523 120 S HA 0.281 4.747 4.470 -0.007 0.000 0.275 120 S C 0.175 174.425 174.600 -0.584 0.000 1.281 120 S CA -0.489 57.470 58.200 -0.403 0.000 1.050 120 S CB 0.296 63.181 63.200 -0.524 0.000 0.937 120 S HN 0.207 nan 8.310 nan 0.000 0.492 121 V N 4.744 124.334 119.914 -0.540 0.000 2.347 121 V HA 0.354 4.469 4.120 -0.007 0.000 0.280 121 V C -1.283 174.592 176.094 -0.365 0.000 1.021 121 V CA -0.659 61.411 62.300 -0.383 0.000 0.847 121 V CB 0.176 31.874 31.823 -0.208 0.000 0.990 121 V HN 0.744 nan 8.190 nan 0.000 0.444 122 Y N 6.261 126.571 120.300 0.017 0.000 2.335 122 Y HA 0.550 5.096 4.550 -0.006 0.000 0.338 122 Y C -2.259 173.667 175.900 0.043 0.000 0.977 122 Y CA -3.584 54.535 58.100 0.031 0.000 1.114 122 Y CB 1.599 40.081 38.460 0.037 0.000 1.182 122 Y HN 0.438 nan 8.280 nan 0.000 0.463 123 P HA 0.246 nan 4.420 nan 0.000 0.280 123 P C -0.867 176.529 177.300 0.160 0.000 1.244 123 P CA -0.174 63.028 63.100 0.170 0.000 0.784 123 P CB 1.067 32.861 31.700 0.157 0.000 0.913 124 L N 2.336 123.646 121.223 0.146 0.000 2.313 124 L HA 0.581 4.917 4.340 -0.007 0.000 0.273 124 L C 0.598 177.493 176.870 0.042 0.000 1.028 124 L CA -0.856 54.042 54.840 0.097 0.000 0.871 124 L CB 1.098 43.215 42.059 0.097 0.000 1.242 124 L HN 0.338 nan 8.230 nan 0.000 0.434 125 A N 5.374 128.228 122.820 0.058 0.000 2.316 125 A HA 0.775 5.091 4.320 -0.007 0.000 0.284 125 A C -2.130 175.478 177.584 0.040 0.000 1.115 125 A CA -1.124 50.942 52.037 0.048 0.000 0.812 125 A CB 0.060 19.173 19.000 0.188 0.000 1.064 125 A HN 0.443 nan 8.150 nan 0.000 0.489 126 P HA 0.319 nan 4.420 nan 0.000 0.274 126 P C -0.012 177.335 177.300 0.078 0.000 1.246 126 P CA -0.166 62.955 63.100 0.036 0.000 0.795 126 P CB 1.001 32.719 31.700 0.029 0.000 1.006 136 V N 3.418 123.342 119.914 0.016 0.000 2.588 136 V HA 0.704 4.820 4.120 -0.007 0.000 0.304 136 V C -1.273 174.776 176.094 -0.075 0.000 1.042 136 V CA 0.070 62.372 62.300 0.004 0.000 0.877 136 V CB 1.776 33.647 31.823 0.080 0.000 0.996 136 V HN 0.512 nan 8.190 nan 0.000 0.425 137 T N 7.504 122.003 114.554 -0.092 0.000 2.794 137 T HA 0.701 5.047 4.350 -0.007 0.000 0.280 137 T C -0.831 173.742 174.700 -0.212 0.000 0.987 137 T CA -0.315 61.705 62.100 -0.134 0.000 0.993 137 T CB 1.285 70.115 68.868 -0.064 0.000 0.939 137 T HN 0.299 nan 8.240 nan 0.000 0.449 138 L N 1.798 122.839 121.223 -0.305 0.000 2.279 138 L HA 0.951 5.286 4.340 -0.007 0.000 0.262 138 L C 0.587 177.354 176.870 -0.172 0.000 1.019 138 L CA -0.415 54.223 54.840 -0.337 0.000 0.823 138 L CB 1.853 43.567 42.059 -0.575 0.000 1.358 138 L HN 0.878 nan 8.230 nan 0.000 0.432 139 G N -1.172 107.638 108.800 0.017 0.000 2.695 139 G HA2 0.578 4.534 3.960 -0.007 0.000 0.290 139 G HA3 0.578 4.534 3.960 -0.007 0.000 0.290 139 G C -2.099 173.060 174.900 0.433 0.000 1.410 139 G CA -0.451 44.798 45.100 0.248 0.000 0.844 139 G HN 0.672 nan 8.290 nan 0.000 0.478 140 c N 0.707 119.562 118.600 0.426 0.000 2.481 140 c HA 0.750 5.315 4.570 -0.007 0.000 0.324 140 c C -1.160 173.025 174.090 0.158 0.000 1.170 140 c CA -0.734 55.722 56.329 0.211 0.000 1.361 140 c CB 0.395 42.856 42.510 -0.081 0.000 1.977 140 c HN 0.846 nan 8.230 nan 0.000 0.459 141 L N 6.980 128.290 121.223 0.144 0.000 2.305 141 L HA 0.750 5.086 4.340 -0.007 0.000 0.284 141 L C -0.773 176.147 176.870 0.083 0.000 1.013 141 L CA 0.029 54.964 54.840 0.158 0.000 0.819 141 L CB 1.604 43.806 42.059 0.239 0.000 1.227 141 L HN 0.529 nan 8.230 nan 0.000 0.417 142 V N 5.628 125.592 119.914 0.083 0.000 2.293 142 V HA 0.468 4.584 4.120 -0.007 0.000 0.275 142 V C -0.115 176.072 176.094 0.156 0.000 1.021 142 V CA -0.633 61.694 62.300 0.045 0.000 0.815 142 V CB 0.904 32.752 31.823 0.040 0.000 1.025 142 V HN 0.764 nan 8.190 nan 0.000 0.448 143 K N 3.160 123.604 120.400 0.073 0.000 2.324 143 K HA 0.667 4.982 4.320 -0.007 0.000 0.253 143 K C 0.517 177.178 176.600 0.101 0.000 0.932 143 K CA 0.149 56.506 56.287 0.117 0.000 0.799 143 K CB 1.716 34.321 32.500 0.175 0.000 1.154 143 K HN 0.890 nan 8.250 nan 0.000 0.425 144 G N 3.397 112.237 108.800 0.067 0.000 2.291 144 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.271 144 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.271 144 G C -0.966 173.988 174.900 0.089 0.000 1.099 144 G CA 0.633 45.756 45.100 0.039 0.000 0.919 144 G HN 0.636 nan 8.290 nan 0.000 0.496 145 Y N -1.889 118.444 120.300 0.056 0.000 2.598 145 Y HA 0.891 5.437 4.550 -0.006 0.000 0.340 145 Y C -0.579 175.504 175.900 0.305 0.000 1.038 145 Y CA -3.217 54.890 58.100 0.012 0.000 1.100 145 Y CB 1.638 39.912 38.460 -0.309 0.000 1.281 145 Y HN 0.459 nan 8.280 nan 0.000 0.488 146 F N 2.802 122.925 119.950 0.289 0.000 2.639 146 F HA 0.602 5.125 4.527 -0.007 0.000 0.320 146 F C -2.996 173.042 175.800 0.396 0.000 1.128 146 F CA -1.932 56.275 58.000 0.344 0.000 1.037 146 F CB 2.253 41.383 39.000 0.217 0.000 1.288 146 F HN 0.424 nan 8.300 nan 0.000 0.463 147 P HA 0.262 nan 4.420 nan 0.000 0.321 147 P C -0.977 176.303 177.300 -0.034 0.000 1.304 147 P CA -0.315 62.414 63.100 -0.618 0.000 0.759 147 P CB 0.804 32.026 31.700 -0.798 0.000 1.385 148 E N 0.202 120.223 120.200 -0.299 0.000 2.408 148 E HA 0.184 4.530 4.350 -0.007 0.000 0.259 148 E C -1.805 174.739 176.600 -0.095 0.000 1.110 148 E CA -0.745 55.553 56.400 -0.169 0.000 0.929 148 E CB -0.317 29.167 29.700 -0.359 0.000 0.971 148 E HN 0.424 nan 8.360 nan 0.000 0.438 149 P HA 0.346 nan 4.420 nan 0.000 0.309 149 P C -0.843 176.423 177.300 -0.056 0.000 1.302 149 P CA -0.542 62.536 63.100 -0.035 0.000 0.835 149 P CB 1.171 32.843 31.700 -0.046 0.000 1.324 150 V N -4.031 115.796 119.914 -0.146 0.000 3.113 150 V HA 0.906 5.022 4.120 -0.007 0.000 0.316 150 V C -0.377 175.645 176.094 -0.119 0.000 1.125 150 V CA -0.779 61.405 62.300 -0.193 0.000 1.026 150 V CB 1.096 32.669 31.823 -0.417 0.000 1.080 150 V HN 0.807 nan 8.190 nan 0.000 0.444 151 T N 0.623 115.108 114.554 -0.114 0.000 2.824 151 T HA 0.744 5.090 4.350 -0.007 0.000 0.282 151 T C -0.889 173.739 174.700 -0.119 0.000 0.993 151 T CA -0.469 61.578 62.100 -0.089 0.000 0.967 151 T CB 1.444 70.271 68.868 -0.068 0.000 0.960 151 T HN 1.098 nan 8.240 nan 0.000 0.441 152 L N 2.308 123.460 121.223 -0.117 0.000 2.346 152 L HA 0.829 5.164 4.340 -0.007 0.000 0.274 152 L C -0.745 176.009 176.870 -0.193 0.000 1.007 152 L CA -0.202 54.526 54.840 -0.187 0.000 0.818 152 L CB 2.156 44.101 42.059 -0.191 0.000 1.284 152 L HN 0.890 nan 8.230 nan 0.000 0.424 153 T N 2.493 116.875 114.554 -0.288 0.000 2.909 153 T HA 0.440 4.786 4.350 -0.007 0.000 0.299 153 T C -1.743 172.752 174.700 -0.342 0.000 1.073 153 T CA -0.204 61.778 62.100 -0.198 0.000 0.999 153 T CB 0.998 69.805 68.868 -0.101 0.000 1.098 153 T HN 0.520 nan 8.240 nan 0.000 0.477 154 W N 2.525 123.816 121.300 -0.015 0.000 2.429 154 W HA 0.427 5.083 4.660 -0.006 0.000 0.314 154 W C 0.391 176.906 176.519 -0.005 0.000 1.062 154 W CA -0.476 56.862 57.345 -0.012 0.000 1.211 154 W CB 0.625 30.072 29.460 -0.021 0.000 1.305 154 W HN 0.663 nan 8.180 nan 0.000 0.476 155 N N 2.295 121.137 118.700 0.236 0.000 2.688 155 N HA -0.240 4.496 4.740 -0.007 0.000 0.258 155 N C 0.227 175.787 175.510 0.084 0.000 1.016 155 N CA 1.552 54.689 53.050 0.144 0.000 0.747 155 N CB -1.578 36.999 38.487 0.150 0.000 0.895 155 N HN 0.538 nan 8.380 nan 0.000 0.543 156 S N -2.285 113.441 115.700 0.043 0.000 3.419 156 S HA -0.196 4.270 4.470 -0.007 0.000 0.350 156 S C 1.483 176.098 174.600 0.025 0.000 1.128 156 S CA 1.995 60.205 58.200 0.017 0.000 0.999 156 S CB -1.425 61.785 63.200 0.016 0.000 0.923 156 S HN 1.559 nan 8.310 nan 0.000 0.522 157 G N -0.432 108.396 108.800 0.047 0.000 2.234 157 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.235 157 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.235 157 G C 0.923 175.859 174.900 0.059 0.000 0.997 157 G CA 0.772 45.901 45.100 0.049 0.000 0.623 157 G HN 1.626 nan 8.290 nan 0.000 0.514 158 S N -0.680 115.056 115.700 0.059 0.000 2.507 158 S HA 0.356 4.822 4.470 -0.007 0.000 0.235 158 S C 0.959 175.594 174.600 0.058 0.000 0.988 158 S CA 1.245 59.475 58.200 0.051 0.000 0.944 158 S CB 0.246 63.473 63.200 0.045 0.000 0.762 158 S HN 1.288 nan 8.310 nan 0.000 0.526 159 L N 2.531 123.809 121.223 0.092 0.000 2.283 159 L HA 0.604 4.940 4.340 -0.007 0.000 0.281 159 L C 0.479 177.398 176.870 0.081 0.000 1.033 159 L CA -0.012 54.877 54.840 0.082 0.000 0.848 159 L CB 1.126 43.254 42.059 0.115 0.000 1.226 159 L HN 0.252 nan 8.230 nan 0.000 0.429 160 S N 0.681 116.395 115.700 0.024 0.000 2.679 160 S HA 0.192 4.657 4.470 -0.007 0.000 0.258 160 S C 0.630 175.201 174.600 -0.049 0.000 1.068 160 S CA 0.087 58.291 58.200 0.007 0.000 1.115 160 S CB -0.052 63.156 63.200 0.013 0.000 1.078 160 S HN 0.555 nan 8.310 nan 0.000 0.603 161 S N 1.467 117.132 115.700 -0.058 0.000 2.474 161 S HA 0.511 4.977 4.470 -0.007 0.000 0.276 161 S C 1.147 175.674 174.600 -0.122 0.000 1.227 161 S CA 0.695 58.848 58.200 -0.078 0.000 1.050 161 S CB -0.117 63.052 63.200 -0.052 0.000 0.939 161 S HN 1.607 nan 8.310 nan 0.000 0.490 162 G N 3.143 111.849 108.800 -0.156 0.000 2.130 162 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.216 162 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.216 162 G C -0.107 174.629 174.900 -0.273 0.000 0.999 162 G CA -0.012 44.979 45.100 -0.182 0.000 0.686 162 G HN 0.926 nan 8.290 nan 0.000 0.515 163 V N 0.538 120.258 119.914 -0.323 0.000 2.539 163 V HA 0.670 4.785 4.120 -0.007 0.000 0.292 163 V C 0.117 175.920 176.094 -0.485 0.000 1.045 163 V CA -0.586 61.540 62.300 -0.290 0.000 0.945 163 V CB 1.530 33.291 31.823 -0.104 0.000 0.993 163 V HN 0.407 nan 8.190 nan 0.000 0.464 164 H N 1.070 120.097 119.070 -0.072 0.000 2.823 164 H HA 0.528 5.080 4.556 -0.007 0.000 0.332 164 H C -0.350 174.821 175.328 -0.262 0.000 0.980 164 H CA -0.321 55.585 56.048 -0.236 0.000 1.286 164 H CB 1.584 31.159 29.762 -0.312 0.000 1.541 164 H HN 0.614 nan 8.280 nan 0.000 0.521 165 T N 4.108 118.547 114.554 -0.191 0.000 2.794 165 T HA 0.371 4.716 4.350 -0.007 0.000 0.280 165 T C -0.481 174.074 174.700 -0.242 0.000 0.987 165 T CA -0.576 61.477 62.100 -0.078 0.000 0.993 165 T CB 0.392 69.281 68.868 0.035 0.000 0.939 165 T HN 0.223 nan 8.240 nan 0.000 0.449 166 F N 3.086 123.114 119.950 0.130 0.000 2.425 166 F HA 0.468 4.990 4.527 -0.008 0.000 0.331 166 F C -1.895 173.967 175.800 0.104 0.000 1.085 166 F CA -2.655 55.411 58.000 0.110 0.000 1.028 166 F CB 0.557 39.617 39.000 0.101 0.000 1.177 166 F HN 0.320 nan 8.300 nan 0.000 0.487 167 P HA 0.150 nan 4.420 nan 0.000 0.268 167 P C -0.766 176.664 177.300 0.216 0.000 1.204 167 P CA -0.239 62.979 63.100 0.196 0.000 0.768 167 P CB 0.430 32.230 31.700 0.166 0.000 0.842 168 A N 3.127 126.073 122.820 0.208 0.000 2.466 168 A HA 0.364 4.680 4.320 -0.007 0.000 0.238 168 A C -0.132 177.602 177.584 0.250 0.000 1.074 168 A CA 0.058 52.244 52.037 0.247 0.000 0.774 168 A CB 0.040 19.205 19.000 0.275 0.000 1.015 168 A HN 0.391 nan 8.150 nan 0.000 0.498 169 V N 2.670 122.715 119.914 0.218 0.000 2.656 169 V HA 0.400 4.516 4.120 -0.007 0.000 0.307 169 V C -0.269 175.839 176.094 0.024 0.000 1.051 169 V CA -0.627 61.755 62.300 0.138 0.000 0.893 169 V CB 1.442 33.305 31.823 0.067 0.000 0.999 169 V HN 0.886 nan 8.190 nan 0.000 0.426 170 L N 3.614 124.767 121.223 -0.118 0.000 2.375 170 L HA 0.619 4.955 4.340 -0.007 0.000 0.271 170 L C -0.223 176.484 176.870 -0.272 0.000 1.107 170 L CA 0.664 55.219 54.840 -0.475 0.000 0.806 170 L CB 1.167 42.876 42.059 -0.584 0.000 1.146 170 L HN 0.882 nan 8.230 nan 0.000 0.447 171 Q N 3.086 122.705 119.800 -0.301 0.000 2.371 171 Q HA 0.294 4.630 4.340 -0.007 0.000 0.244 171 Q C -0.633 175.254 176.000 -0.188 0.000 0.882 171 Q CA 0.167 55.859 55.803 -0.185 0.000 0.866 171 Q CB 1.315 29.976 28.738 -0.128 0.000 1.399 171 Q HN 0.953 nan 8.270 nan 0.000 0.432 172 S N 3.136 118.740 115.700 -0.160 0.000 3.550 172 S HA -0.199 4.266 4.470 -0.007 0.000 0.372 172 S C -0.120 174.357 174.600 -0.205 0.000 0.966 172 S CA 1.173 59.283 58.200 -0.150 0.000 1.229 172 S CB -1.443 61.692 63.200 -0.108 0.000 0.917 172 S HN 1.003 nan 8.310 nan 0.000 0.496 173 D N -1.897 118.335 120.400 -0.280 0.000 3.090 173 D HA -0.136 4.499 4.640 -0.007 0.000 0.215 173 D C -0.346 175.676 176.300 -0.463 0.000 1.140 173 D CA 1.649 55.397 54.000 -0.419 0.000 0.937 173 D CB -1.077 39.493 40.800 -0.384 0.000 1.108 173 D HN 0.599 nan 8.370 nan 0.000 0.420 174 L N -0.504 120.501 121.223 -0.363 0.000 2.393 174 L HA 0.496 4.832 4.340 -0.007 0.000 0.260 174 L C -0.486 176.137 176.870 -0.411 0.000 1.002 174 L CA -1.055 53.630 54.840 -0.260 0.000 0.818 174 L CB 1.376 43.348 42.059 -0.146 0.000 1.369 174 L HN -0.134 nan 8.230 nan 0.000 0.412 175 Y N -0.250 119.840 120.300 -0.351 0.000 2.420 175 Y HA 0.669 5.215 4.550 -0.007 0.000 0.334 175 Y C 0.541 176.126 175.900 -0.524 0.000 1.094 175 Y CA -0.441 57.337 58.100 -0.536 0.000 1.126 175 Y CB 2.188 40.072 38.460 -0.960 0.000 1.217 175 Y HN 0.529 nan 8.280 nan 0.000 0.462 176 T N 4.051 118.564 114.554 -0.068 0.000 2.893 176 T HA 0.717 5.063 4.350 -0.007 0.000 0.293 176 T C -1.603 173.206 174.700 0.182 0.000 1.027 176 T CA -0.651 61.490 62.100 0.069 0.000 0.988 176 T CB 0.791 69.695 68.868 0.060 0.000 1.043 176 T HN 0.575 nan 8.240 nan 0.000 0.461 177 L N 1.982 123.365 121.223 0.267 0.000 2.359 177 L HA 1.022 5.358 4.340 -0.007 0.000 0.256 177 L C -0.699 176.296 176.870 0.208 0.000 1.026 177 L CA -0.755 54.234 54.840 0.248 0.000 0.828 177 L CB 1.652 43.883 42.059 0.286 0.000 1.406 177 L HN 0.846 nan 8.230 nan 0.000 0.413 178 S N 0.102 115.950 115.700 0.246 0.000 2.618 178 S HA 0.924 5.390 4.470 -0.007 0.000 0.277 178 S C -0.766 174.080 174.600 0.410 0.000 1.138 178 S CA -0.264 58.091 58.200 0.259 0.000 0.844 178 S CB 1.366 64.673 63.200 0.178 0.000 1.127 178 S HN 1.308 nan 8.310 nan 0.000 0.474 179 S N 0.487 116.434 115.700 0.413 0.000 2.536 179 S HA 0.758 5.223 4.470 -0.007 0.000 0.271 179 S C -1.047 173.885 174.600 0.554 0.000 1.134 179 S CA -0.332 58.175 58.200 0.512 0.000 0.897 179 S CB 1.395 64.875 63.200 0.467 0.000 1.094 179 S HN 1.565 nan 8.310 nan 0.000 0.473 180 S N 2.306 118.277 115.700 0.452 0.000 2.532 180 S HA 0.848 5.314 4.470 -0.007 0.000 0.301 180 S C -0.936 173.625 174.600 -0.065 0.000 1.083 180 S CA -0.724 57.610 58.200 0.223 0.000 1.025 180 S CB 1.570 64.934 63.200 0.274 0.000 1.056 180 S HN 1.082 nan 8.310 nan 0.000 0.494 181 V N 2.244 121.915 119.914 -0.405 0.000 2.623 181 V HA 0.672 4.788 4.120 -0.007 0.000 0.304 181 V C -1.003 174.858 176.094 -0.388 0.000 1.054 181 V CA -0.132 61.810 62.300 -0.596 0.000 0.882 181 V CB 2.122 33.173 31.823 -1.287 0.000 1.002 181 V HN 1.134 nan 8.190 nan 0.000 0.424 182 T N 6.601 121.010 114.554 -0.241 0.000 2.770 182 T HA 0.694 5.040 4.350 -0.007 0.000 0.283 182 T C -0.396 174.222 174.700 -0.136 0.000 0.988 182 T CA -0.301 61.709 62.100 -0.151 0.000 0.957 182 T CB 1.272 70.106 68.868 -0.056 0.000 0.930 182 T HN 1.058 nan 8.240 nan 0.000 0.443 183 V N 0.471 120.318 119.914 -0.112 0.000 3.141 183 V HA 0.876 4.991 4.120 -0.007 0.000 0.312 183 V C 0.317 176.405 176.094 -0.009 0.000 1.157 183 V CA -1.304 60.960 62.300 -0.060 0.000 1.041 183 V CB 1.400 33.191 31.823 -0.052 0.000 1.071 183 V HN 0.879 nan 8.190 nan 0.000 0.441 184 T N -0.694 113.868 114.554 0.013 0.000 2.860 184 T HA 0.238 4.583 4.350 -0.007 0.000 0.299 184 T C 1.121 175.858 174.700 0.062 0.000 1.045 184 T CA 0.457 62.575 62.100 0.030 0.000 1.071 184 T CB 0.903 69.786 68.868 0.024 0.000 0.985 184 T HN 0.871 nan 8.240 nan 0.000 0.537 185 S N 1.155 116.891 115.700 0.061 0.000 2.419 185 S HA -0.083 4.382 4.470 -0.007 0.000 0.233 185 S C 2.260 176.904 174.600 0.073 0.000 1.016 185 S CA 1.071 59.320 58.200 0.083 0.000 0.974 185 S CB -0.480 62.757 63.200 0.060 0.000 0.786 185 S HN 0.792 nan 8.310 nan 0.000 0.492 186 S N 1.070 116.800 115.700 0.050 0.000 2.481 186 S HA -0.030 4.435 4.470 -0.007 0.000 0.231 186 S C 1.865 176.494 174.600 0.048 0.000 0.996 186 S CA 0.864 59.086 58.200 0.035 0.000 0.942 186 S CB -0.315 62.899 63.200 0.024 0.000 0.768 186 S HN 0.545 nan 8.310 nan 0.000 0.520 187 T N -0.094 114.507 114.554 0.080 0.000 2.809 187 T HA 0.015 4.361 4.350 -0.007 0.000 0.260 187 T C 0.097 174.900 174.700 0.173 0.000 1.039 187 T CA 0.659 62.822 62.100 0.105 0.000 1.141 187 T CB 0.027 68.955 68.868 0.099 0.000 0.869 187 T HN 0.584 nan 8.240 nan 0.000 0.437 188 W N 1.548 122.842 121.300 -0.009 0.000 2.819 188 W HA 0.454 5.109 4.660 -0.008 0.000 0.337 188 W C -2.551 173.969 176.519 0.001 0.000 1.077 188 W CA -2.201 55.143 57.345 -0.002 0.000 1.226 188 W CB 1.570 31.024 29.460 -0.010 0.000 1.419 188 W HN -0.118 nan 8.180 nan 0.000 0.502 189 P HA -0.008 nan 4.420 nan 0.000 0.249 189 P C 1.479 178.462 177.300 -0.528 0.000 1.229 189 P CA 0.759 62.999 63.100 -1.434 0.000 0.788 189 P CB 0.551 31.437 31.700 -1.357 0.000 1.072 190 S N -0.589 114.963 115.700 -0.247 0.000 2.359 190 S HA -0.137 4.329 4.470 -0.007 0.000 0.223 190 S C 1.085 175.654 174.600 -0.051 0.000 1.039 190 S CA 1.218 59.350 58.200 -0.114 0.000 1.042 190 S CB -0.386 62.784 63.200 -0.050 0.000 0.915 190 S HN 0.196 nan 8.310 nan 0.000 0.439 191 Q N 1.496 121.309 119.800 0.022 0.000 2.243 191 Q HA 0.257 4.593 4.340 -0.007 0.000 0.252 191 Q C -0.419 175.681 176.000 0.166 0.000 0.909 191 Q CA -0.094 55.760 55.803 0.085 0.000 0.922 191 Q CB 1.591 30.392 28.738 0.105 0.000 1.215 191 Q HN 0.355 nan 8.270 nan 0.000 0.427 192 S N 3.217 119.002 115.700 0.142 0.000 2.516 192 S HA 0.260 4.726 4.470 -0.007 0.000 0.282 192 S C -0.150 174.595 174.600 0.243 0.000 1.286 192 S CA -0.264 58.053 58.200 0.194 0.000 1.066 192 S CB -0.045 63.232 63.200 0.128 0.000 0.884 192 S HN 0.430 nan 8.310 nan 0.000 0.491 193 I N 4.451 125.219 120.570 0.328 0.000 2.436 193 I HA 0.376 4.542 4.170 -0.007 0.000 0.289 193 I C 0.073 176.365 176.117 0.293 0.000 1.010 193 I CA -0.495 60.963 61.300 0.264 0.000 1.098 193 I CB 2.253 40.333 38.000 0.134 0.000 1.266 193 I HN 0.709 nan 8.210 nan 0.000 0.434 194 T N 3.506 118.236 114.554 0.294 0.000 2.900 194 T HA 0.365 4.710 4.350 -0.007 0.000 0.295 194 T C -0.927 173.846 174.700 0.122 0.000 1.044 194 T CA -0.620 61.611 62.100 0.218 0.000 0.995 194 T CB 1.713 70.655 68.868 0.122 0.000 1.072 194 T HN 0.648 nan 8.240 nan 0.000 0.473 195 c N 3.981 122.520 118.600 -0.101 0.000 2.307 195 c HA 0.676 5.241 4.570 -0.007 0.000 0.340 195 c C -0.229 173.666 174.090 -0.325 0.000 1.275 195 c CA -0.501 55.509 56.329 -0.532 0.000 1.811 195 c CB -1.603 40.524 42.510 -0.638 0.000 2.372 195 c HN 0.956 nan 8.230 nan 0.000 0.531 196 N N 3.909 122.398 118.700 -0.352 0.000 2.417 196 N HA 0.627 5.362 4.740 -0.007 0.000 0.274 196 N C -1.391 173.979 175.510 -0.233 0.000 0.987 196 N CA -0.540 52.380 53.050 -0.217 0.000 0.912 196 N CB 1.792 40.193 38.487 -0.142 0.000 1.177 196 N HN 0.414 nan 8.380 nan 0.000 0.490 197 V N 0.985 120.788 119.914 -0.185 0.000 2.531 197 V HA 0.796 4.912 4.120 -0.007 0.000 0.301 197 V C -0.416 175.598 176.094 -0.132 0.000 1.034 197 V CA -0.846 61.346 62.300 -0.179 0.000 0.865 197 V CB 1.430 33.134 31.823 -0.199 0.000 0.995 197 V HN 0.805 nan 8.190 nan 0.000 0.424 198 A N 2.783 125.532 122.820 -0.119 0.000 2.337 198 A HA 0.787 5.103 4.320 -0.007 0.000 0.329 198 A C -0.848 176.699 177.584 -0.061 0.000 1.146 198 A CA -0.433 51.555 52.037 -0.082 0.000 0.800 198 A CB 0.792 19.747 19.000 -0.076 0.000 1.220 198 A HN 1.025 nan 8.150 nan 0.000 0.472 199 H N 3.333 122.306 119.070 -0.162 0.000 2.541 199 H HA 0.416 4.968 4.556 -0.007 0.000 0.246 199 H C -2.394 172.865 175.328 -0.116 0.000 1.341 199 H CA -2.067 53.874 56.048 -0.179 0.000 1.469 199 H CB 1.119 30.766 29.762 -0.192 0.000 1.472 199 H HN 0.315 nan 8.280 nan 0.000 0.503 200 P HA -0.263 nan 4.420 nan 0.000 0.217 200 P C 1.336 178.435 177.300 -0.335 0.000 1.158 200 P CA 2.441 65.392 63.100 -0.249 0.000 0.887 200 P CB 0.146 31.732 31.700 -0.190 0.000 0.792 201 A N -0.451 122.032 122.820 -0.561 0.000 2.024 201 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 201 A C 2.057 179.461 177.584 -0.300 0.000 1.164 201 A CA 2.154 53.935 52.037 -0.427 0.000 0.643 201 A CB -1.225 17.514 19.000 -0.435 0.000 0.806 201 A HN 0.384 nan 8.150 nan 0.000 0.451 202 S N -2.154 113.341 115.700 -0.342 0.000 2.554 202 S HA 0.275 4.740 4.470 -0.007 0.000 0.226 202 S C 0.502 175.076 174.600 -0.043 0.000 0.980 202 S CA 0.647 58.819 58.200 -0.048 0.000 0.939 202 S CB -0.333 62.985 63.200 0.197 0.000 0.832 202 S HN 0.675 nan 8.310 nan 0.000 0.486 203 S N 1.778 117.418 115.700 -0.100 0.000 3.559 203 S HA -0.139 4.327 4.470 -0.007 0.000 0.369 203 S C 0.373 174.953 174.600 -0.034 0.000 0.987 203 S CA 1.028 59.188 58.200 -0.066 0.000 1.187 203 S CB -2.485 60.685 63.200 -0.050 0.000 0.914 203 S HN 1.123 nan 8.310 nan 0.000 0.480 204 T N -1.572 112.970 114.554 -0.020 0.000 2.908 204 T HA 0.752 5.098 4.350 -0.007 0.000 0.290 204 T C -0.865 173.823 174.700 -0.020 0.000 1.034 204 T CA -1.008 61.090 62.100 -0.004 0.000 1.010 204 T CB 2.177 71.061 68.868 0.026 0.000 1.068 204 T HN 0.216 nan 8.240 nan 0.000 0.481 205 K N 1.490 121.872 120.400 -0.030 0.000 2.687 205 K HA 0.547 4.863 4.320 -0.007 0.000 0.249 205 K C -1.324 175.247 176.600 -0.049 0.000 0.994 205 K CA -0.829 55.431 56.287 -0.045 0.000 0.913 205 K CB 2.245 34.720 32.500 -0.042 0.000 1.202 205 K HN 0.669 nan 8.250 nan 0.000 0.460 206 V N 0.341 120.214 119.914 -0.067 0.000 2.680 206 V HA 0.573 4.689 4.120 -0.007 0.000 0.309 206 V C -1.305 174.743 176.094 -0.078 0.000 1.052 206 V CA -0.483 61.778 62.300 -0.065 0.000 0.908 206 V CB 1.975 33.759 31.823 -0.065 0.000 1.001 206 V HN 0.585 nan 8.190 nan 0.000 0.431 207 D N 3.790 124.158 120.400 -0.053 0.000 2.308 207 D HA 0.539 5.175 4.640 -0.007 0.000 0.242 207 D C -0.899 175.384 176.300 -0.028 0.000 1.059 207 D CA -0.291 53.681 54.000 -0.046 0.000 0.830 207 D CB 2.039 42.828 40.800 -0.019 0.000 1.161 207 D HN 0.524 nan 8.370 nan 0.000 0.494 208 K N 1.521 121.901 120.400 -0.033 0.000 2.502 208 K HA 0.222 4.537 4.320 -0.007 0.000 0.254 208 K C -0.375 176.260 176.600 0.058 0.000 0.947 208 K CA -0.643 55.651 56.287 0.013 0.000 0.834 208 K CB 1.901 34.405 32.500 0.007 0.000 1.112 208 K HN 0.115 nan 8.250 nan 0.000 0.427 209 K N 3.950 124.406 120.400 0.093 0.000 2.298 209 K HA 0.235 4.551 4.320 -0.007 0.000 0.280 209 K C -0.262 176.453 176.600 0.192 0.000 1.032 209 K CA -0.484 55.892 56.287 0.147 0.000 0.958 209 K CB 0.532 33.114 32.500 0.137 0.000 0.978 209 K HN 0.455 nan 8.250 nan 0.000 0.472 210 I N 4.340 125.064 120.570 0.257 0.000 2.294 210 I HA 0.134 4.300 4.170 -0.007 0.000 0.295 210 I C 0.032 176.426 176.117 0.461 0.000 1.098 210 I CA 0.188 61.654 61.300 0.276 0.000 1.277 210 I CB 0.277 38.349 38.000 0.121 0.000 1.434 210 I HN 0.678 nan 8.210 nan 0.000 0.498 211 E N 7.502 127.916 120.200 0.357 0.000 2.191 211 E HA 0.331 4.676 4.350 -0.007 0.000 0.274 211 E C -1.496 175.320 176.600 0.360 0.000 0.948 211 E CA -1.558 55.043 56.400 0.336 0.000 0.802 211 E CB 1.673 31.480 29.700 0.177 0.000 1.137 211 E HN 0.289 nan 8.360 nan 0.000 0.397 212 P HA -0.250 nan 4.420 nan 0.000 0.217 212 P C -0.388 177.020 177.300 0.180 0.000 1.148 212 P CA 1.281 64.505 63.100 0.206 0.000 0.834 212 P CB -0.002 31.641 31.700 -0.094 0.000 0.783 213 R N 0.000 120.574 120.500 0.123 0.000 2.786 213 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.365 30.300 0.108 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535