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 2i6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHCVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIYSN S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 Y N 0.522 120.644 120.300 -0.297 0.000 2.545 2 Y HA 0.835 5.390 4.550 0.009 0.000 0.348 2 Y C -2.095 173.618 175.900 -0.312 0.000 1.002 2 Y CA -1.162 56.803 58.100 -0.225 0.000 1.039 2 Y CB 0.951 39.362 38.460 -0.081 0.000 1.271 2 Y HN 0.668 nan 8.280 nan 0.000 0.467 3 W N 2.194 123.556 121.300 0.103 0.000 2.469 3 W HA 0.603 5.268 4.660 0.007 0.000 0.320 3 W C 0.193 176.785 176.519 0.122 0.000 1.086 3 W CA -0.759 56.601 57.345 0.025 0.000 1.211 3 W CB 2.115 31.580 29.460 0.008 0.000 1.298 3 W HN 0.486 nan 8.180 nan 0.000 0.525 4 V N 2.618 122.746 119.914 0.357 0.000 2.685 4 V HA 0.118 4.243 4.120 0.009 0.000 0.244 4 V C 0.683 176.905 176.094 0.212 0.000 1.054 4 V CA 0.982 63.443 62.300 0.267 0.000 1.076 4 V CB -0.324 31.629 31.823 0.217 0.000 0.725 4 V HN 0.297 nan 8.190 nan 0.000 0.467 5 R N 0.809 121.434 120.500 0.209 0.000 2.468 5 R HA 0.401 4.746 4.340 0.009 0.000 0.302 5 R C -0.492 175.811 176.300 0.005 0.000 1.041 5 R CA -0.924 55.241 56.100 0.108 0.000 0.899 5 R CB 1.026 31.391 30.300 0.109 0.000 1.167 5 R HN 0.094 nan 8.270 nan 0.000 0.483 6 R N 3.259 123.707 120.500 -0.087 0.000 3.209 6 R HA -0.181 4.164 4.340 0.009 0.000 0.307 6 R C 0.265 176.141 176.300 -0.708 0.000 0.723 6 R CA 0.897 56.767 56.100 -0.384 0.000 1.087 6 R CB -0.108 30.048 30.300 -0.240 0.000 0.904 6 R HN 0.485 nan 8.270 nan 0.000 0.383 7 K N 0.119 119.526 120.400 -1.655 0.000 3.529 7 K HA -0.249 4.076 4.320 0.009 0.000 0.313 7 K C 0.879 177.015 176.600 -0.773 0.000 1.316 7 K CA 2.094 57.411 56.287 -1.616 0.000 0.988 7 K CB -2.169 29.856 32.500 -0.792 0.000 1.252 7 K HN 0.819 nan 8.250 nan 0.000 0.438 8 T N -2.306 112.000 114.554 -0.413 0.000 3.046 8 T HA 0.454 4.809 4.350 0.009 0.000 0.242 8 T C 1.026 175.742 174.700 0.026 0.000 1.018 8 T CA 0.434 62.464 62.100 -0.117 0.000 1.131 8 T CB 0.604 69.444 68.868 -0.046 0.000 0.904 8 T HN 0.270 nan 8.240 nan 0.000 0.459 9 I N 0.451 121.109 120.570 0.147 0.000 2.710 9 I HA 0.620 4.796 4.170 0.009 0.000 0.290 9 I C -1.007 175.239 176.117 0.215 0.000 1.318 9 I CA -0.680 60.669 61.300 0.082 0.000 1.045 9 I CB 1.805 39.601 38.000 -0.339 0.000 1.307 9 I HN 0.455 nan 8.210 nan 0.000 0.424 10 G N 3.701 112.460 108.800 -0.068 0.000 2.788 10 G HA2 0.805 4.770 3.960 0.009 0.000 0.293 10 G HA3 0.805 4.770 3.960 0.009 0.000 0.293 10 G C -1.345 173.162 174.900 -0.654 0.000 1.392 10 G CA -0.431 44.431 45.100 -0.396 0.000 0.810 10 G HN 0.851 nan 8.290 nan 0.000 0.508 11 G N -1.316 106.778 108.800 -1.175 0.000 2.680 11 G HA2 0.893 4.859 3.960 0.009 0.000 0.290 11 G HA3 0.893 4.859 3.960 0.009 0.000 0.290 11 G C -0.501 173.766 174.900 -1.054 0.000 1.355 11 G CA 0.382 44.868 45.100 -1.024 0.000 0.903 11 G HN 1.862 nan 8.290 nan 0.000 0.474 12 S N -1.768 113.662 115.700 -0.449 0.000 2.656 12 S HA 0.798 5.273 4.470 0.009 0.000 0.265 12 S C 0.027 174.637 174.600 0.017 0.000 1.132 12 S CA -0.042 58.051 58.200 -0.178 0.000 0.819 12 S CB 0.964 64.019 63.200 -0.241 0.000 1.119 12 S HN 1.748 nan 8.310 nan 0.000 0.476 13 G N -0.459 108.379 108.800 0.064 0.000 2.568 13 G HA2 0.602 4.567 3.960 0.009 0.000 0.293 13 G HA3 0.602 4.567 3.960 0.009 0.000 0.293 13 G C -0.918 173.969 174.900 -0.022 0.000 1.347 13 G CA -0.907 44.221 45.100 0.045 0.000 1.039 13 G HN 0.955 nan 8.290 nan 0.000 0.523 14 L N 2.214 123.369 121.223 -0.113 0.000 2.360 14 L HA 0.373 4.719 4.340 0.009 0.000 0.276 14 L C -1.641 175.035 176.870 -0.323 0.000 1.121 14 L CA -1.590 53.099 54.840 -0.250 0.000 0.845 14 L CB 0.563 42.504 42.059 -0.197 0.000 1.143 14 L HN 0.235 nan 8.230 nan 0.000 0.452 15 P HA 0.047 nan 4.420 nan 0.000 0.275 15 P C -0.628 176.633 177.300 -0.066 0.000 1.228 15 P CA 0.057 63.031 63.100 -0.210 0.000 0.786 15 P CB 0.633 32.105 31.700 -0.381 0.000 0.927 16 Y N 0.095 120.378 120.300 -0.029 0.000 2.476 16 Y HA 0.072 4.624 4.550 0.003 0.000 0.283 16 Y C 1.754 177.472 175.900 -0.303 0.000 1.109 16 Y CA 0.852 58.841 58.100 -0.185 0.000 1.246 16 Y CB -0.037 38.327 38.460 -0.160 0.000 1.068 16 Y HN 0.394 nan 8.280 nan 0.000 0.552 17 T N -4.001 110.583 114.554 0.049 0.000 2.865 17 T HA 0.274 4.629 4.350 0.009 0.000 0.294 17 T C 0.656 175.479 174.700 0.205 0.000 1.119 17 T CA -0.723 61.390 62.100 0.023 0.000 1.007 17 T CB 2.270 71.130 68.868 -0.013 0.000 1.225 17 T HN 0.074 nan 8.240 nan 0.000 0.515 18 E N 0.118 120.453 120.200 0.226 0.000 2.208 18 E HA -0.113 4.242 4.350 0.009 0.000 0.193 18 E C 1.594 178.188 176.600 -0.011 0.000 0.988 18 E CA 0.875 57.362 56.400 0.146 0.000 0.828 18 E CB -0.061 29.721 29.700 0.137 0.000 0.763 18 E HN 0.541 nan 8.360 nan 0.000 0.478 19 N N 0.912 119.605 118.700 -0.013 0.000 2.166 19 N HA -0.158 4.588 4.740 0.009 0.000 0.186 19 N C 1.363 176.809 175.510 -0.106 0.000 1.019 19 N CA 1.130 54.153 53.050 -0.044 0.000 0.856 19 N CB -0.074 38.398 38.487 -0.025 0.000 0.993 19 N HN 0.364 nan 8.380 nan 0.000 0.426 20 E N 0.546 120.655 120.200 -0.152 0.000 2.150 20 E HA -0.029 4.326 4.350 0.009 0.000 0.193 20 E C 1.917 178.150 176.600 -0.611 0.000 0.985 20 E CA 0.439 56.664 56.400 -0.292 0.000 0.814 20 E CB 0.023 29.564 29.700 -0.264 0.000 0.752 20 E HN 0.381 nan 8.360 nan 0.000 0.466 21 I N 0.875 121.099 120.570 -0.577 0.000 2.353 21 I HA -0.231 3.945 4.170 0.009 0.000 0.248 21 I C 2.168 178.125 176.117 -0.267 0.000 1.119 21 I CA 0.808 61.690 61.300 -0.697 0.000 1.417 21 I CB -0.083 37.648 38.000 -0.448 0.000 1.078 21 I HN 0.114 nan 8.210 nan 0.000 0.421 22 L N 0.300 121.429 121.223 -0.157 0.000 2.201 22 L HA -0.156 4.190 4.340 0.009 0.000 0.212 22 L C 2.346 179.213 176.870 -0.005 0.000 1.105 22 L CA 1.158 55.970 54.840 -0.046 0.000 0.775 22 L CB -0.496 41.543 42.059 -0.032 0.000 0.913 22 L HN 0.266 nan 8.230 nan 0.000 0.440 23 E N -0.572 119.597 120.200 -0.051 0.000 2.106 23 E HA -0.214 4.141 4.350 0.009 0.000 0.192 23 E C 2.049 178.740 176.600 0.152 0.000 0.984 23 E CA 1.098 57.511 56.400 0.023 0.000 0.806 23 E CB -0.091 29.599 29.700 -0.016 0.000 0.750 23 E HN 0.478 nan 8.360 nan 0.000 0.458 24 W N 1.244 122.527 121.300 -0.027 0.000 2.358 24 W HA -0.059 4.616 4.660 0.025 0.000 0.303 24 W C 2.343 178.863 176.519 0.003 0.000 1.208 24 W CA 0.491 57.806 57.345 -0.050 0.000 1.274 24 W CB -0.934 28.477 29.460 -0.081 0.000 1.138 24 W HN 0.076 nan 8.180 nan 0.000 0.515 25 R N 0.948 121.602 120.500 0.257 0.000 2.091 25 R HA -0.182 4.163 4.340 0.009 0.000 0.238 25 R C 2.252 178.636 176.300 0.139 0.000 1.136 25 R CA 1.966 58.164 56.100 0.164 0.000 0.959 25 R CB -0.451 29.911 30.300 0.103 0.000 0.856 25 R HN 0.013 nan 8.270 nan 0.000 0.437 26 K N 0.078 120.553 120.400 0.124 0.000 2.211 26 K HA -0.127 4.198 4.320 0.009 0.000 0.203 26 K C 1.535 178.221 176.600 0.143 0.000 1.050 26 K CA 1.182 57.533 56.287 0.107 0.000 0.945 26 K CB 0.186 32.736 32.500 0.084 0.000 0.732 26 K HN 0.100 nan 8.250 nan 0.000 0.451 27 E N -0.689 119.628 120.200 0.196 0.000 2.358 27 E HA -0.045 4.310 4.350 0.009 0.000 0.195 27 E C 0.955 177.786 176.600 0.385 0.000 1.010 27 E CA 1.003 57.573 56.400 0.284 0.000 0.856 27 E CB 0.628 30.489 29.700 0.269 0.000 0.795 27 E HN 0.596 nan 8.360 nan 0.000 0.504 28 G N 0.202 109.176 108.800 0.290 0.000 2.175 28 G HA2 -0.218 3.747 3.960 0.009 0.000 0.182 28 G HA3 -0.218 3.747 3.960 0.009 0.000 0.182 28 G C 0.286 175.363 174.900 0.295 0.000 1.003 28 G CA 0.153 45.402 45.100 0.248 0.000 0.666 28 G HN 0.113 nan 8.290 nan 0.000 0.506 29 V N 0.678 120.760 119.914 0.281 0.000 2.637 29 V HA 0.418 4.543 4.120 0.009 0.000 0.296 29 V C 1.237 177.401 176.094 0.117 0.000 1.046 29 V CA 1.210 63.613 62.300 0.171 0.000 1.066 29 V CB 1.488 33.323 31.823 0.019 0.000 0.968 29 V HN 0.408 nan 8.190 nan 0.000 0.483 30 K N 3.187 123.632 120.400 0.076 0.000 2.544 30 K HA 0.344 4.669 4.320 0.009 0.000 0.213 30 K C 0.122 176.743 176.600 0.035 0.000 1.392 30 K CA -0.151 56.163 56.287 0.045 0.000 0.980 30 K CB 0.844 33.352 32.500 0.015 0.000 1.177 30 K HN 0.571 nan 8.250 nan 0.000 0.570 31 R N 0.838 121.360 120.500 0.037 0.000 2.673 31 R HA 0.514 4.859 4.340 0.009 0.000 0.281 31 R C -1.348 175.039 176.300 0.145 0.000 0.991 31 R CA -0.793 55.373 56.100 0.109 0.000 0.896 31 R CB 2.713 33.003 30.300 -0.017 0.000 1.201 31 R HN -0.220 nan 8.270 nan 0.000 0.457 32 V N 3.228 123.278 119.914 0.227 0.000 2.531 32 V HA 0.314 4.439 4.120 0.009 0.000 0.301 32 V C -1.001 175.121 176.094 0.046 0.000 1.034 32 V CA -0.877 61.472 62.300 0.083 0.000 0.865 32 V CB 1.848 33.691 31.823 0.034 0.000 0.995 32 V HN 0.521 nan 8.190 nan 0.000 0.424 33 L N 6.973 128.180 121.223 -0.027 0.000 2.255 33 L HA 0.580 4.925 4.340 0.009 0.000 0.289 33 L C -0.314 176.395 176.870 -0.268 0.000 1.046 33 L CA 0.186 54.900 54.840 -0.211 0.000 0.816 33 L CB 1.349 43.326 42.059 -0.136 0.000 1.197 33 L HN 0.458 nan 8.230 nan 0.000 0.427 34 V N 7.453 127.200 119.914 -0.278 0.000 2.368 34 V HA 0.188 4.313 4.120 0.009 0.000 0.266 34 V C 1.081 177.050 176.094 -0.207 0.000 1.045 34 V CA -0.208 61.880 62.300 -0.353 0.000 0.899 34 V CB 1.030 32.791 31.823 -0.104 0.000 1.006 34 V HN 0.812 nan 8.190 nan 0.000 0.470 35 L N 5.501 126.526 121.223 -0.331 0.000 2.463 35 L HA 0.201 4.547 4.340 0.009 0.000 0.219 35 L C -1.462 175.333 176.870 -0.126 0.000 1.088 35 L CA -0.219 54.506 54.840 -0.191 0.000 0.849 35 L CB -0.315 41.633 42.059 -0.186 0.000 1.012 35 L HN 0.491 nan 8.230 nan 0.000 0.468 36 P HA 0.045 nan 4.420 nan 0.000 0.274 36 P C -0.524 176.750 177.300 -0.044 0.000 1.246 36 P CA -0.056 62.963 63.100 -0.135 0.000 0.795 36 P CB 0.787 32.377 31.700 -0.182 0.000 1.006 37 E N 0.336 120.425 120.200 -0.185 0.000 2.371 37 E HA -0.004 4.351 4.350 0.009 0.000 0.257 37 E C 0.813 177.350 176.600 -0.106 0.000 1.134 37 E CA -0.427 55.914 56.400 -0.098 0.000 0.919 37 E CB 0.250 29.885 29.700 -0.109 0.000 1.025 37 E HN 0.378 nan 8.360 nan 0.000 0.438 38 D N 1.600 122.053 120.400 0.087 0.000 2.126 38 D HA -0.229 4.416 4.640 0.009 0.000 0.190 38 D C 1.767 178.110 176.300 0.072 0.000 1.001 38 D CA 1.434 55.492 54.000 0.098 0.000 0.841 38 D CB -0.309 40.593 40.800 0.169 0.000 0.949 38 D HN 0.681 nan 8.370 nan 0.000 0.446 39 W N 1.566 122.899 121.300 0.055 0.000 2.374 39 W HA -0.104 4.562 4.660 0.010 0.000 0.288 39 W C 1.419 177.961 176.519 0.039 0.000 1.218 39 W CA 0.796 58.166 57.345 0.043 0.000 1.245 39 W CB -0.820 28.660 29.460 0.033 0.000 1.126 39 W HN 0.066 nan 8.180 nan 0.000 0.545 40 E N 1.051 120.771 120.200 -0.800 0.000 2.072 40 E HA -0.141 4.214 4.350 0.009 0.000 0.190 40 E C 2.326 178.757 176.600 -0.282 0.000 0.982 40 E CA 1.629 57.566 56.400 -0.770 0.000 0.803 40 E CB -0.321 28.799 29.700 -0.967 0.000 0.755 40 E HN 0.273 nan 8.360 nan 0.000 0.453 41 I N 1.236 121.675 120.570 -0.218 0.000 2.226 41 I HA -0.246 3.929 4.170 0.009 0.000 0.245 41 I C 2.062 178.186 176.117 0.011 0.000 1.100 41 I CA 1.214 62.427 61.300 -0.145 0.000 1.374 41 I CB -0.190 37.700 38.000 -0.182 0.000 1.057 41 I HN 0.069 nan 8.210 nan 0.000 0.413 42 E N 0.642 120.877 120.200 0.058 0.000 2.265 42 E HA -0.211 4.144 4.350 0.009 0.000 0.196 42 E C 1.916 178.582 176.600 0.109 0.000 0.996 42 E CA 0.713 57.190 56.400 0.128 0.000 0.832 42 E CB 0.004 29.793 29.700 0.149 0.000 0.756 42 E HN 0.485 nan 8.360 nan 0.000 0.491 43 E N -0.202 120.052 120.200 0.090 0.000 2.153 43 E HA -0.122 4.233 4.350 0.009 0.000 0.194 43 E C 1.581 178.198 176.600 0.028 0.000 0.988 43 E CA 1.015 57.465 56.400 0.084 0.000 0.811 43 E CB 0.131 29.892 29.700 0.101 0.000 0.746 43 E HN 0.053 nan 8.360 nan 0.000 0.466 44 S N -1.272 114.421 115.700 -0.011 0.000 2.524 44 S HA 0.059 4.534 4.470 0.009 0.000 0.222 44 S C 0.539 174.863 174.600 -0.461 0.000 1.040 44 S CA -0.225 57.863 58.200 -0.187 0.000 0.915 44 S CB 0.232 63.319 63.200 -0.189 0.000 0.831 44 S HN 0.329 nan 8.310 nan 0.000 0.492 45 W N 1.104 122.405 121.300 0.002 0.000 2.702 45 W HA 0.434 5.090 4.660 -0.007 0.000 0.369 45 W C 1.577 178.197 176.519 0.167 0.000 0.987 45 W CA -0.035 57.368 57.345 0.098 0.000 1.702 45 W CB 0.065 29.567 29.460 0.070 0.000 1.138 45 W HN 0.346 nan 8.180 nan 0.000 0.552 46 G N 1.101 110.035 108.800 0.224 0.000 2.746 46 G HA2 -0.405 3.560 3.960 0.009 0.000 0.236 46 G HA3 -0.405 3.560 3.960 0.009 0.000 0.236 46 G C -0.081 174.928 174.900 0.180 0.000 1.172 46 G CA 1.221 46.421 45.100 0.166 0.000 0.736 46 G HN 0.333 nan 8.290 nan 0.000 0.519 47 D N -1.712 118.848 120.400 0.266 0.000 2.990 47 D HA 0.523 5.168 4.640 0.009 0.000 0.227 47 D C 1.035 177.481 176.300 0.243 0.000 1.249 47 D CA -0.244 53.888 54.000 0.220 0.000 0.891 47 D CB 0.977 41.892 40.800 0.192 0.000 1.647 47 D HN -0.014 nan 8.370 nan 0.000 0.530 48 K N 2.663 123.153 120.400 0.151 0.000 2.063 48 K HA -0.169 4.157 4.320 0.009 0.000 0.208 48 K C 0.449 177.095 176.600 0.077 0.000 1.048 48 K CA 1.603 57.941 56.287 0.085 0.000 0.928 48 K CB -0.012 32.498 32.500 0.017 0.000 0.713 48 K HN 0.550 nan 8.250 nan 0.000 0.442 49 D N -0.415 120.040 120.400 0.092 0.000 2.144 49 D HA -0.156 4.490 4.640 0.009 0.000 0.200 49 D C 1.750 178.106 176.300 0.094 0.000 0.978 49 D CA 0.842 54.882 54.000 0.066 0.000 0.833 49 D CB -0.361 40.485 40.800 0.077 0.000 0.961 49 D HN 0.361 nan 8.370 nan 0.000 0.470 50 Y N -0.132 120.196 120.300 0.046 0.000 2.181 50 Y HA -0.351 4.201 4.550 0.003 0.000 0.288 50 Y C 2.396 178.304 175.900 0.013 0.000 1.146 50 Y CA 1.289 59.424 58.100 0.057 0.000 1.164 50 Y CB -0.178 38.360 38.460 0.130 0.000 0.982 50 Y HN -0.050 nan 8.280 nan 0.000 0.515 51 Y N 0.780 120.951 120.300 -0.216 0.000 2.165 51 Y HA -0.280 4.272 4.550 0.005 0.000 0.286 51 Y C 1.949 177.537 175.900 -0.520 0.000 1.155 51 Y CA 1.813 59.569 58.100 -0.574 0.000 1.164 51 Y CB -0.706 37.461 38.460 -0.488 0.000 0.978 51 Y HN 0.156 nan 8.280 nan 0.000 0.513 52 L N -0.139 120.809 121.223 -0.459 0.000 2.083 52 L HA -0.209 4.136 4.340 0.009 0.000 0.209 52 L C 2.721 179.359 176.870 -0.387 0.000 1.083 52 L CA 1.622 56.182 54.840 -0.467 0.000 0.752 52 L CB -0.940 40.975 42.059 -0.240 0.000 0.899 52 L HN 0.391 nan 8.230 nan 0.000 0.433 53 S N -0.182 115.338 115.700 -0.300 0.000 2.402 53 S HA -0.113 4.362 4.470 0.009 0.000 0.229 53 S C 1.954 176.364 174.600 -0.316 0.000 1.021 53 S CA 0.546 58.611 58.200 -0.225 0.000 0.974 53 S CB -0.323 62.815 63.200 -0.103 0.000 0.800 53 S HN 0.223 nan 8.310 nan 0.000 0.484 54 I N 1.941 122.199 120.570 -0.520 0.000 2.315 54 I HA -0.034 4.142 4.170 0.009 0.000 0.248 54 I C 2.402 178.244 176.117 -0.457 0.000 1.117 54 I CA 0.898 61.879 61.300 -0.532 0.000 1.404 54 I CB -1.249 36.278 38.000 -0.789 0.000 1.071 54 I HN 0.358 nan 8.210 nan 0.000 0.419 55 L N 0.288 121.175 121.223 -0.560 0.000 2.056 55 L HA -0.206 4.139 4.340 0.009 0.000 0.207 55 L C 2.531 179.272 176.870 -0.215 0.000 1.078 55 L CA 1.374 55.975 54.840 -0.398 0.000 0.749 55 L CB -0.520 41.263 42.059 -0.460 0.000 0.901 55 L HN 0.195 nan 8.230 nan 0.000 0.433 56 K N 0.139 120.418 120.400 -0.201 0.000 2.097 56 K HA -0.202 4.124 4.320 0.009 0.000 0.205 56 K C 2.123 178.669 176.600 -0.090 0.000 1.050 56 K CA 1.037 57.257 56.287 -0.112 0.000 0.938 56 K CB -0.094 32.349 32.500 -0.095 0.000 0.718 56 K HN 0.151 nan 8.250 nan 0.000 0.442 57 K N 1.367 121.698 120.400 -0.115 0.000 2.209 57 K HA -0.104 4.221 4.320 0.009 0.000 0.204 57 K C 0.763 177.324 176.600 -0.065 0.000 1.048 57 K CA 1.204 57.443 56.287 -0.080 0.000 0.940 57 K CB 0.014 32.461 32.500 -0.088 0.000 0.729 57 K HN 0.185 nan 8.250 nan 0.000 0.451 58 N N -0.572 118.077 118.700 -0.085 0.000 2.276 58 N HA 0.059 4.805 4.740 0.009 0.000 0.212 58 N C 0.018 175.513 175.510 -0.026 0.000 1.127 58 N CA 0.243 53.260 53.050 -0.056 0.000 0.834 58 N CB 0.830 39.270 38.487 -0.079 0.000 1.014 58 N HN 0.343 nan 8.380 nan 0.000 0.491 59 G N 0.948 109.733 108.800 -0.024 0.000 2.143 59 G HA2 -0.269 3.696 3.960 0.009 0.000 0.248 59 G HA3 -0.269 3.696 3.960 0.009 0.000 0.248 59 G C -0.157 174.748 174.900 0.009 0.000 0.991 59 G CA -0.001 45.096 45.100 -0.005 0.000 0.689 59 G HN 0.218 nan 8.290 nan 0.000 0.522 60 L N -0.232 120.993 121.223 0.003 0.000 2.329 60 L HA 0.555 4.900 4.340 0.009 0.000 0.279 60 L C 0.263 177.152 176.870 0.031 0.000 1.014 60 L CA -0.967 53.892 54.840 0.031 0.000 0.814 60 L CB 1.789 43.882 42.059 0.056 0.000 1.257 60 L HN 0.113 nan 8.230 nan 0.000 0.424 61 Q N 4.833 124.686 119.800 0.087 0.000 2.322 61 Q HA 0.350 4.695 4.340 0.009 0.000 0.256 61 Q C -2.374 173.783 176.000 0.261 0.000 0.960 61 Q CA -1.439 54.461 55.803 0.162 0.000 0.934 61 Q CB 1.226 30.079 28.738 0.193 0.000 1.200 61 Q HN 0.295 nan 8.270 nan 0.000 0.435 62 P HA 0.413 nan 4.420 nan 0.000 0.289 62 P C -1.522 175.584 177.300 -0.323 0.000 1.293 62 P CA -0.821 62.240 63.100 -0.064 0.000 0.897 62 P CB 1.610 33.218 31.700 -0.154 0.000 1.166 63 L N 2.110 122.968 121.223 -0.609 0.000 2.439 63 L HA 0.480 4.825 4.340 0.009 0.000 0.270 63 L C -1.270 175.342 176.870 -0.429 0.000 0.972 63 L CA -0.603 53.755 54.840 -0.803 0.000 0.836 63 L CB 1.437 42.440 42.059 -1.760 0.000 1.255 63 L HN 0.421 nan 8.230 nan 0.000 0.404 64 H N 6.417 125.272 119.070 -0.358 0.000 2.556 64 H HA 0.608 5.170 4.556 0.011 0.000 0.310 64 H C -1.166 174.027 175.328 -0.225 0.000 1.057 64 H CA -0.718 55.181 56.048 -0.249 0.000 1.264 64 H CB 0.698 30.368 29.762 -0.153 0.000 1.404 64 H HN 0.469 nan 8.280 nan 0.000 0.462 65 I N 8.561 128.916 120.570 -0.357 0.000 2.595 65 I HA 0.220 4.395 4.170 0.009 0.000 0.275 65 I C -2.571 173.325 176.117 -0.367 0.000 1.092 65 I CA -2.395 58.685 61.300 -0.366 0.000 1.145 65 I CB 0.946 38.796 38.000 -0.251 0.000 1.276 65 I HN 0.496 nan 8.210 nan 0.000 0.497 66 P HA 0.234 nan 4.420 nan 0.000 0.266 66 P C -0.335 176.861 177.300 -0.174 0.000 1.215 66 P CA 0.430 63.341 63.100 -0.316 0.000 0.763 66 P CB 0.511 32.018 31.700 -0.322 0.000 0.806 67 I N 6.181 126.673 120.570 -0.130 0.000 2.436 67 I HA 0.329 4.504 4.170 0.009 0.000 0.289 67 I C -2.301 173.776 176.117 -0.068 0.000 1.010 67 I CA -3.009 58.228 61.300 -0.105 0.000 1.098 67 I CB 2.385 40.310 38.000 -0.124 0.000 1.266 67 I HN 0.070 nan 8.210 nan 0.000 0.434 68 P HA 0.010 nan 4.420 nan 0.000 0.268 68 P C -0.710 176.594 177.300 0.006 0.000 1.205 68 P CA -0.184 62.929 63.100 0.021 0.000 0.771 68 P CB 0.435 32.159 31.700 0.040 0.000 0.858 69 D N 2.093 122.517 120.400 0.040 0.000 2.533 69 D HA 0.133 4.778 4.640 0.009 0.000 0.236 69 D C 1.507 177.819 176.300 0.020 0.000 1.137 69 D CA 2.143 56.158 54.000 0.026 0.000 0.867 69 D CB -0.224 40.621 40.800 0.075 0.000 1.170 69 D HN 0.642 nan 8.370 nan 0.000 0.474 70 G N 2.055 110.851 108.800 -0.005 0.000 2.205 70 G HA2 -0.172 3.793 3.960 0.009 0.000 0.261 70 G HA3 -0.172 3.793 3.960 0.009 0.000 0.261 70 G C 0.702 175.586 174.900 -0.026 0.000 0.980 70 G CA 0.449 45.542 45.100 -0.012 0.000 0.632 70 G HN 0.898 nan 8.290 nan 0.000 0.533 71 G N -1.183 107.592 108.800 -0.041 0.000 2.583 71 G HA2 0.869 4.834 3.960 0.009 0.000 0.280 71 G HA3 0.869 4.834 3.960 0.009 0.000 0.280 71 G C 0.007 174.817 174.900 -0.150 0.000 1.376 71 G CA 0.472 45.528 45.100 -0.073 0.000 1.043 71 G HN 1.614 nan 8.290 nan 0.000 0.538 72 V N -3.121 116.656 119.914 -0.228 0.000 3.102 72 V HA 0.799 4.924 4.120 0.009 0.000 0.312 72 V C -2.611 173.238 176.094 -0.409 0.000 1.135 72 V CA -2.231 59.790 62.300 -0.465 0.000 1.022 72 V CB 1.916 33.269 31.823 -0.783 0.000 1.056 72 V HN 0.694 nan 8.190 nan 0.000 0.436 73 P HA 0.237 nan 4.420 nan 0.000 0.272 73 P C 0.070 177.272 177.300 -0.163 0.000 1.223 73 P CA 0.219 63.179 63.100 -0.233 0.000 0.784 73 P CB 1.069 32.706 31.700 -0.105 0.000 0.923 74 S N 0.791 116.470 115.700 -0.036 0.000 2.608 74 S HA 0.074 4.549 4.470 0.009 0.000 0.261 74 S C 0.880 175.578 174.600 0.163 0.000 1.314 74 S CA -0.221 58.007 58.200 0.046 0.000 0.992 74 S CB 0.135 63.361 63.200 0.045 0.000 0.935 74 S HN 0.333 nan 8.310 nan 0.000 0.564 75 D N 1.140 121.692 120.400 0.254 0.000 2.149 75 D HA -0.094 4.552 4.640 0.009 0.000 0.198 75 D C 2.331 178.883 176.300 0.420 0.000 0.990 75 D CA 1.882 56.164 54.000 0.470 0.000 0.839 75 D CB -0.635 40.440 40.800 0.458 0.000 0.948 75 D HN 0.701 nan 8.370 nan 0.000 0.460 76 S N 0.135 115.980 115.700 0.242 0.000 2.368 76 S HA -0.190 4.285 4.470 0.009 0.000 0.224 76 S C 1.918 176.593 174.600 0.125 0.000 1.029 76 S CA 0.800 59.104 58.200 0.174 0.000 0.988 76 S CB -0.501 62.760 63.200 0.102 0.000 0.838 76 S HN 0.281 nan 8.310 nan 0.000 0.462 77 Q N -0.267 119.589 119.800 0.094 0.000 2.124 77 Q HA -0.007 4.338 4.340 0.009 0.000 0.202 77 Q C 1.903 177.934 176.000 0.052 0.000 0.977 77 Q CA 1.369 57.193 55.803 0.033 0.000 0.850 77 Q CB -0.331 28.403 28.738 -0.007 0.000 0.901 77 Q HN 0.632 nan 8.270 nan 0.000 0.429 78 F N 1.066 120.977 119.950 -0.065 0.000 2.186 78 F HA -0.185 4.347 4.527 0.008 0.000 0.299 78 F C 1.871 177.548 175.800 -0.204 0.000 1.090 78 F CA 0.784 58.683 58.000 -0.169 0.000 1.307 78 F CB -0.197 38.637 39.000 -0.277 0.000 1.019 78 F HN 0.040 nan 8.300 nan 0.000 0.489 79 L N -0.086 121.092 121.223 -0.076 0.000 2.046 79 L HA -0.179 4.166 4.340 0.009 0.000 0.208 79 L C 2.273 179.076 176.870 -0.112 0.000 1.077 79 L CA 2.433 57.243 54.840 -0.050 0.000 0.747 79 L CB -1.244 40.939 42.059 0.206 0.000 0.896 79 L HN 0.138 nan 8.230 nan 0.000 0.432 80 T N -0.221 114.298 114.554 -0.059 0.000 2.777 80 T HA -0.138 4.217 4.350 0.009 0.000 0.266 80 T C 1.984 176.646 174.700 -0.062 0.000 1.040 80 T CA 1.903 63.975 62.100 -0.047 0.000 1.141 80 T CB -0.312 68.530 68.868 -0.044 0.000 0.868 80 T HN 0.292 nan 8.240 nan 0.000 0.444 81 I N 0.740 121.233 120.570 -0.128 0.000 2.179 81 I HA -0.178 3.997 4.170 0.009 0.000 0.242 81 I C 2.471 178.531 176.117 -0.096 0.000 1.088 81 I CA 1.093 62.327 61.300 -0.111 0.000 1.357 81 I CB -0.261 37.660 38.000 -0.133 0.000 1.051 81 I HN 0.209 nan 8.210 nan 0.000 0.409 82 M N 0.106 119.506 119.600 -0.333 0.000 2.254 82 M HA -0.170 4.315 4.480 0.009 0.000 0.265 82 M C 2.235 178.438 176.300 -0.163 0.000 1.066 82 M CA 1.478 56.593 55.300 -0.308 0.000 1.123 82 M CB -1.083 31.147 32.600 -0.618 0.000 1.388 82 M HN 0.180 nan 8.290 nan 0.000 0.425 83 K N -0.291 120.027 120.400 -0.136 0.000 2.057 83 K HA -0.210 4.115 4.320 0.009 0.000 0.207 83 K C 2.170 178.772 176.600 0.002 0.000 1.049 83 K CA 1.214 57.440 56.287 -0.102 0.000 0.931 83 K CB -0.248 32.215 32.500 -0.062 0.000 0.714 83 K HN 0.477 nan 8.250 nan 0.000 0.440 84 W N 1.651 122.883 121.300 -0.114 0.000 2.378 84 W HA -0.212 4.452 4.660 0.006 0.000 0.313 84 W C 1.394 177.879 176.519 -0.057 0.000 1.197 84 W CA 1.145 58.442 57.345 -0.079 0.000 1.304 84 W CB -0.466 28.944 29.460 -0.083 0.000 1.148 84 W HN 0.068 nan 8.180 nan 0.000 0.494 85 L N 0.699 121.986 121.223 0.107 0.000 2.131 85 L HA -0.254 4.091 4.340 0.009 0.000 0.210 85 L C 2.336 179.219 176.870 0.022 0.000 1.092 85 L CA 0.814 55.669 54.840 0.027 0.000 0.759 85 L CB -0.842 41.319 42.059 0.169 0.000 0.903 85 L HN -0.013 nan 8.230 nan 0.000 0.435 86 L N -0.830 120.405 121.223 0.020 0.000 2.492 86 L HA -0.027 4.319 4.340 0.009 0.000 0.223 86 L C 2.672 179.529 176.870 -0.022 0.000 1.132 86 L CA 1.212 56.071 54.840 0.032 0.000 0.850 86 L CB -0.753 41.300 42.059 -0.010 0.000 0.966 86 L HN 0.254 nan 8.230 nan 0.000 0.454 87 S N -1.526 114.107 115.700 -0.111 0.000 2.402 87 S HA -0.021 4.454 4.470 0.009 0.000 0.229 87 S C 0.721 175.237 174.600 -0.140 0.000 1.021 87 S CA 0.672 58.795 58.200 -0.128 0.000 0.974 87 S CB -0.019 63.061 63.200 -0.199 0.000 0.800 87 S HN 0.348 nan 8.310 nan 0.000 0.484 88 E N 0.108 120.193 120.200 -0.192 0.000 2.278 88 E HA 0.347 4.702 4.350 0.009 0.000 0.272 88 E C -0.450 176.081 176.600 -0.115 0.000 0.890 88 E CA -0.323 55.981 56.400 -0.161 0.000 0.770 88 E CB 2.050 31.611 29.700 -0.231 0.000 1.212 88 E HN 0.235 nan 8.360 nan 0.000 0.415 89 K N 1.422 121.788 120.400 -0.056 0.000 2.243 89 K HA 0.048 4.373 4.320 0.009 0.000 0.201 89 K C 0.020 176.595 176.600 -0.041 0.000 1.051 89 K CA 0.693 56.971 56.287 -0.014 0.000 0.970 89 K CB 0.497 33.006 32.500 0.015 0.000 0.755 89 K HN 0.383 nan 8.250 nan 0.000 0.465 90 E N -0.150 120.012 120.200 -0.063 0.000 2.283 90 E HA 0.178 4.533 4.350 0.009 0.000 0.278 90 E C 0.009 176.581 176.600 -0.047 0.000 1.027 90 E CA 0.085 56.443 56.400 -0.069 0.000 0.843 90 E CB 1.196 30.854 29.700 -0.070 0.000 1.062 90 E HN 0.397 nan 8.360 nan 0.000 0.401 91 G N 3.373 112.166 108.800 -0.012 0.000 2.221 91 G HA2 -0.257 3.708 3.960 0.009 0.000 0.265 91 G HA3 -0.257 3.708 3.960 0.009 0.000 0.265 91 G C -0.204 174.766 174.900 0.116 0.000 1.041 91 G CA -0.296 44.877 45.100 0.122 0.000 0.807 91 G HN 0.526 nan 8.290 nan 0.000 0.502 92 N N -0.281 118.465 118.700 0.077 0.000 2.458 92 N HA 0.455 5.200 4.740 0.009 0.000 0.270 92 N C -0.240 175.227 175.510 -0.072 0.000 1.102 92 N CA -0.069 52.972 53.050 -0.015 0.000 0.967 92 N CB 1.798 40.225 38.487 -0.100 0.000 1.078 92 N HN 0.361 nan 8.380 nan 0.000 0.471 93 L N 3.219 124.342 121.223 -0.166 0.000 2.341 93 L HA 0.507 4.852 4.340 0.009 0.000 0.278 93 L C -1.049 175.653 176.870 -0.280 0.000 1.005 93 L CA -0.691 53.923 54.840 -0.377 0.000 0.818 93 L CB 1.828 43.504 42.059 -0.639 0.000 1.259 93 L HN 0.152 nan 8.230 nan 0.000 0.418 94 V N 4.520 124.253 119.914 -0.302 0.000 2.495 94 V HA 0.607 4.732 4.120 0.009 0.000 0.298 94 V C -0.910 175.068 176.094 -0.193 0.000 1.031 94 V CA -0.501 61.674 62.300 -0.208 0.000 0.871 94 V CB 1.454 33.185 31.823 -0.154 0.000 0.988 94 V HN 1.022 nan 8.190 nan 0.000 0.432 95 H N 2.616 121.564 119.070 -0.202 0.000 2.961 95 H HA 0.824 5.387 4.556 0.011 0.000 0.371 95 H C -0.214 175.065 175.328 -0.082 0.000 1.190 95 H CA -0.282 55.673 56.048 -0.156 0.000 1.138 95 H CB 1.497 31.162 29.762 -0.160 0.000 1.816 95 H HN 0.796 nan 8.280 nan 0.000 0.551 96 C N 0.796 120.150 119.300 0.090 0.000 4.131 96 C HA 0.621 5.086 4.460 0.009 0.000 0.187 96 C C 1.330 176.391 174.990 0.119 0.000 3.211 96 C CA 0.207 59.233 59.018 0.013 0.000 1.865 96 C CB 0.189 27.908 27.740 -0.035 0.000 3.975 96 C HN 0.605 nan 8.230 nan 0.000 0.468 97 V N 1.269 121.189 119.914 0.010 0.000 2.374 97 V HA 0.268 4.394 4.120 0.009 0.000 0.241 97 V C 2.399 178.486 176.094 -0.011 0.000 1.034 97 V CA 2.419 64.705 62.300 -0.024 0.000 1.037 97 V CB -0.774 31.009 31.823 -0.067 0.000 0.682 97 V HN 1.059 nan 8.190 nan 0.000 0.463 98 G N -1.888 106.921 108.800 0.014 0.000 3.079 98 G HA2 0.420 4.386 3.960 0.009 0.000 0.233 98 G HA3 0.420 4.386 3.960 0.009 0.000 0.233 98 G C 1.091 176.032 174.900 0.069 0.000 1.062 98 G CA 0.663 45.781 45.100 0.029 0.000 0.809 98 G HN 0.948 nan 8.290 nan 0.000 0.535 99 G N 0.062 108.912 108.800 0.084 0.000 2.132 99 G HA2 -0.271 3.694 3.960 0.009 0.000 0.234 99 G HA3 -0.271 3.694 3.960 0.009 0.000 0.234 99 G C 0.919 175.916 174.900 0.163 0.000 0.989 99 G CA 0.589 45.779 45.100 0.149 0.000 0.676 99 G HN 0.410 nan 8.290 nan 0.000 0.522 100 I N -0.248 120.368 120.570 0.076 0.000 3.578 100 I HA 0.274 4.449 4.170 0.009 0.000 0.238 100 I C 2.798 178.932 176.117 0.029 0.000 1.080 100 I CA 0.923 62.246 61.300 0.039 0.000 1.538 100 I CB -0.769 37.236 38.000 0.009 0.000 1.477 100 I HN 0.123 nan 8.210 nan 0.000 0.464 101 G N 0.918 109.726 108.800 0.013 0.000 2.556 101 G HA2 -0.158 3.807 3.960 0.009 0.000 0.215 101 G HA3 -0.158 3.807 3.960 0.009 0.000 0.215 101 G C 1.727 176.629 174.900 0.004 0.000 1.258 101 G CA 0.488 45.589 45.100 0.003 0.000 0.811 101 G HN 0.157 nan 8.290 nan 0.000 0.557 102 R N -0.380 120.113 120.500 -0.012 0.000 2.081 102 R HA -0.021 4.324 4.340 0.009 0.000 0.235 102 R C 2.924 179.219 176.300 -0.008 0.000 1.131 102 R CA 1.734 57.816 56.100 -0.030 0.000 0.960 102 R CB -0.674 29.591 30.300 -0.058 0.000 0.856 102 R HN 0.310 nan 8.270 nan 0.000 0.436 103 T N -0.212 114.346 114.554 0.008 0.000 2.746 103 T HA -0.107 4.248 4.350 0.009 0.000 0.267 103 T C 1.893 176.637 174.700 0.073 0.000 1.039 103 T CA 1.471 63.585 62.100 0.024 0.000 1.142 103 T CB -0.516 68.375 68.868 0.039 0.000 0.866 103 T HN 0.540 nan 8.240 nan 0.000 0.444 104 G N 1.065 109.920 108.800 0.091 0.000 2.442 104 G HA2 -0.223 3.742 3.960 0.009 0.000 0.219 104 G HA3 -0.223 3.742 3.960 0.009 0.000 0.219 104 G C 1.709 176.670 174.900 0.103 0.000 1.141 104 G CA 1.470 46.632 45.100 0.104 0.000 0.763 104 G HN 0.453 nan 8.290 nan 0.000 0.554 105 T N 1.576 116.183 114.554 0.088 0.000 2.746 105 T HA -0.061 4.294 4.350 0.009 0.000 0.267 105 T C 2.340 177.149 174.700 0.182 0.000 1.039 105 T CA 0.833 63.009 62.100 0.126 0.000 1.142 105 T CB -0.058 68.860 68.868 0.084 0.000 0.866 105 T HN 0.083 nan 8.240 nan 0.000 0.444 106 I N 1.112 121.769 120.570 0.145 0.000 2.252 106 I HA -0.043 4.132 4.170 0.009 0.000 0.245 106 I C 2.338 178.575 176.117 0.201 0.000 1.102 106 I CA 1.129 62.544 61.300 0.191 0.000 1.385 106 I CB -1.282 36.779 38.000 0.101 0.000 1.064 106 I HN 0.271 nan 8.210 nan 0.000 0.414 107 L N 0.588 121.898 121.223 0.144 0.000 2.046 107 L HA -0.182 4.163 4.340 0.009 0.000 0.208 107 L C 2.797 179.795 176.870 0.213 0.000 1.077 107 L CA 1.416 56.348 54.840 0.152 0.000 0.747 107 L CB -0.732 41.405 42.059 0.130 0.000 0.896 107 L HN 0.178 nan 8.230 nan 0.000 0.432 108 A N -0.676 122.251 122.820 0.178 0.000 1.902 108 A HA -0.193 4.132 4.320 0.009 0.000 0.217 108 A C 2.503 180.186 177.584 0.165 0.000 1.181 108 A CA 2.058 54.189 52.037 0.156 0.000 0.623 108 A CB -0.598 18.474 19.000 0.119 0.000 0.818 108 A HN 0.372 nan 8.150 nan 0.000 0.443 109 S N -1.802 114.020 115.700 0.203 0.000 2.382 109 S HA -0.169 4.306 4.470 0.009 0.000 0.228 109 S C 1.788 176.526 174.600 0.230 0.000 1.027 109 S CA 1.459 59.784 58.200 0.208 0.000 0.991 109 S CB -0.532 62.887 63.200 0.364 0.000 0.823 109 S HN 0.711 nan 8.310 nan 0.000 0.469 110 Y N 2.183 122.558 120.300 0.125 0.000 2.181 110 Y HA -0.080 4.476 4.550 0.010 0.000 0.288 110 Y C 1.848 177.789 175.900 0.069 0.000 1.146 110 Y CA 1.319 59.465 58.100 0.077 0.000 1.164 110 Y CB -0.331 38.167 38.460 0.064 0.000 0.982 110 Y HN 0.142 nan 8.280 nan 0.000 0.515 111 L N -0.447 120.892 121.223 0.195 0.000 2.056 111 L HA -0.223 4.122 4.340 0.009 0.000 0.207 111 L C 2.405 179.283 176.870 0.013 0.000 1.078 111 L CA 1.341 56.237 54.840 0.093 0.000 0.749 111 L CB -0.591 41.555 42.059 0.144 0.000 0.901 111 L HN 0.284 nan 8.230 nan 0.000 0.433 112 I N -0.145 120.448 120.570 0.038 0.000 2.163 112 I HA -0.333 3.842 4.170 0.009 0.000 0.243 112 I C 2.442 178.562 176.117 0.005 0.000 1.085 112 I CA 1.517 62.831 61.300 0.023 0.000 1.347 112 I CB -0.220 37.796 38.000 0.027 0.000 1.044 112 I HN 0.230 nan 8.210 nan 0.000 0.408 113 L N 0.007 121.223 121.223 -0.013 0.000 2.044 113 L HA -0.159 4.186 4.340 0.009 0.000 0.205 113 L C 2.821 179.641 176.870 -0.083 0.000 1.075 113 L CA 1.950 56.778 54.840 -0.020 0.000 0.747 113 L CB -1.053 40.992 42.059 -0.024 0.000 0.903 113 L HN 0.410 nan 8.230 nan 0.000 0.435 114 T N -3.534 110.887 114.554 -0.222 0.000 2.985 114 T HA -0.086 4.269 4.350 0.009 0.000 0.266 114 T C 1.394 176.028 174.700 -0.111 0.000 1.076 114 T CA 0.903 62.864 62.100 -0.231 0.000 1.135 114 T CB -0.033 68.543 68.868 -0.488 0.000 0.890 114 T HN 0.375 nan 8.240 nan 0.000 0.480 115 E N 0.298 120.454 120.200 -0.073 0.000 2.562 115 E HA 0.382 4.737 4.350 0.009 0.000 0.214 115 E C 1.163 177.758 176.600 -0.009 0.000 0.979 115 E CA -0.015 56.370 56.400 -0.026 0.000 1.002 115 E CB 0.622 30.321 29.700 -0.002 0.000 1.048 115 E HN 0.546 nan 8.360 nan 0.000 0.488 116 G N 2.248 111.044 108.800 -0.007 0.000 2.198 116 G HA2 -0.300 3.666 3.960 0.009 0.000 0.260 116 G HA3 -0.300 3.666 3.960 0.009 0.000 0.260 116 G C 0.220 175.127 174.900 0.012 0.000 1.025 116 G CA 0.139 45.243 45.100 0.006 0.000 0.769 116 G HN 0.165 nan 8.290 nan 0.000 0.507 117 L N -0.013 121.219 121.223 0.015 0.000 2.452 117 L HA 0.305 4.650 4.340 0.009 0.000 0.267 117 L C 1.116 177.998 176.870 0.020 0.000 1.188 117 L CA -0.292 54.560 54.840 0.021 0.000 0.821 117 L CB 0.391 42.469 42.059 0.031 0.000 1.102 117 L HN 0.283 nan 8.230 nan 0.000 0.470 118 E N 0.761 120.972 120.200 0.019 0.000 2.373 118 E HA -0.003 4.353 4.350 0.009 0.000 0.263 118 E C 0.781 177.393 176.600 0.019 0.000 1.073 118 E CA -0.377 56.033 56.400 0.016 0.000 0.894 118 E CB 1.766 31.475 29.700 0.015 0.000 1.008 118 E HN 0.450 nan 8.360 nan 0.000 0.420 119 V N 2.717 122.640 119.914 0.015 0.000 2.317 119 V HA -0.306 3.819 4.120 0.009 0.000 0.251 119 V C 2.334 178.444 176.094 0.027 0.000 1.065 119 V CA 2.658 64.969 62.300 0.017 0.000 1.049 119 V CB -0.517 31.312 31.823 0.009 0.000 0.651 119 V HN 0.807 nan 8.190 nan 0.000 0.450 120 E N -0.403 119.812 120.200 0.025 0.000 2.110 120 E HA -0.185 4.171 4.350 0.009 0.000 0.193 120 E C 2.134 178.751 176.600 0.029 0.000 0.988 120 E CA 1.951 58.367 56.400 0.027 0.000 0.804 120 E CB -0.767 28.947 29.700 0.024 0.000 0.745 120 E HN 0.620 nan 8.360 nan 0.000 0.458 121 S N 1.393 117.110 115.700 0.028 0.000 2.371 121 S HA 0.051 4.526 4.470 0.009 0.000 0.224 121 S C 2.173 176.797 174.600 0.040 0.000 1.029 121 S CA 1.054 59.273 58.200 0.031 0.000 0.978 121 S CB -0.274 62.943 63.200 0.028 0.000 0.833 121 S HN 0.555 nan 8.310 nan 0.000 0.466 122 A N 1.618 124.465 122.820 0.044 0.000 1.902 122 A HA -0.065 4.261 4.320 0.009 0.000 0.217 122 A C 2.064 179.685 177.584 0.062 0.000 1.181 122 A CA 1.251 53.324 52.037 0.060 0.000 0.623 122 A CB -0.736 18.300 19.000 0.061 0.000 0.818 122 A HN 0.479 nan 8.150 nan 0.000 0.443 123 I N -0.506 120.095 120.570 0.052 0.000 2.202 123 I HA -0.239 3.936 4.170 0.009 0.000 0.242 123 I C 2.311 178.450 176.117 0.037 0.000 1.091 123 I CA 1.906 63.234 61.300 0.048 0.000 1.368 123 I CB -0.438 37.587 38.000 0.043 0.000 1.058 123 I HN 0.400 nan 8.210 nan 0.000 0.410 124 D N 0.792 121.212 120.400 0.033 0.000 2.117 124 D HA -0.218 4.427 4.640 0.009 0.000 0.197 124 D C 2.121 178.438 176.300 0.028 0.000 0.987 124 D CA 1.251 55.266 54.000 0.025 0.000 0.829 124 D CB 0.099 40.913 40.800 0.024 0.000 0.961 124 D HN 0.174 nan 8.370 nan 0.000 0.460 125 E N -0.130 120.095 120.200 0.042 0.000 2.058 125 E HA -0.142 4.213 4.350 0.009 0.000 0.194 125 E C 2.396 179.030 176.600 0.056 0.000 0.997 125 E CA 0.931 57.363 56.400 0.053 0.000 0.801 125 E CB -0.285 29.457 29.700 0.070 0.000 0.746 125 E HN 0.285 nan 8.360 nan 0.000 0.450 126 V N 1.060 121.009 119.914 0.060 0.000 2.453 126 V HA -0.177 3.948 4.120 0.009 0.000 0.247 126 V C 2.322 178.405 176.094 -0.018 0.000 1.048 126 V CA 1.420 63.753 62.300 0.055 0.000 1.049 126 V CB -0.453 31.420 31.823 0.082 0.000 0.672 126 V HN 0.159 nan 8.190 nan 0.000 0.457 127 R N -0.257 120.234 120.500 -0.015 0.000 2.193 127 R HA -0.036 4.309 4.340 0.009 0.000 0.229 127 R C 2.190 178.457 176.300 -0.055 0.000 1.110 127 R CA 1.024 57.096 56.100 -0.045 0.000 0.988 127 R CB -0.342 29.945 30.300 -0.020 0.000 0.871 127 R HN 0.434 nan 8.270 nan 0.000 0.458 128 L N 0.359 121.566 121.223 -0.027 0.000 2.201 128 L HA -0.110 4.235 4.340 0.009 0.000 0.212 128 L C 2.069 178.916 176.870 -0.039 0.000 1.105 128 L CA 0.871 55.700 54.840 -0.019 0.000 0.775 128 L CB -0.089 41.976 42.059 0.009 0.000 0.913 128 L HN 0.146 nan 8.230 nan 0.000 0.440 129 V N -4.005 115.866 119.914 -0.072 0.000 3.621 129 V HA 0.226 4.352 4.120 0.009 0.000 0.263 129 V C 0.754 176.619 176.094 -0.382 0.000 1.272 129 V CA -0.192 62.039 62.300 -0.115 0.000 1.080 129 V CB 0.169 32.008 31.823 0.026 0.000 0.816 129 V HN 0.297 nan 8.190 nan 0.000 0.451 130 R N 1.721 121.969 120.500 -0.420 0.000 2.721 130 R HA 0.549 4.895 4.340 0.009 0.000 0.272 130 R C -3.474 172.677 176.300 -0.249 0.000 1.721 130 R CA -2.565 53.212 56.100 -0.539 0.000 1.325 130 R CB 0.542 30.249 30.300 -0.988 0.000 1.271 130 R HN 0.189 nan 8.270 nan 0.000 0.556 131 P HA 0.172 nan 4.420 nan 0.000 0.264 131 P C 0.599 177.853 177.300 -0.077 0.000 1.183 131 P CA 1.491 64.536 63.100 -0.091 0.000 0.763 131 P CB 0.840 32.499 31.700 -0.067 0.000 0.807 132 G N 1.836 110.605 108.800 -0.052 0.000 2.195 132 G HA2 -0.220 3.745 3.960 0.009 0.000 0.246 132 G HA3 -0.220 3.745 3.960 0.009 0.000 0.246 132 G C 0.489 175.369 174.900 -0.033 0.000 0.984 132 G CA -0.034 45.043 45.100 -0.039 0.000 0.633 132 G HN 0.851 nan 8.290 nan 0.000 0.525 133 A N 0.060 122.856 122.820 -0.041 0.000 2.587 133 A HA 0.581 4.906 4.320 0.009 0.000 0.235 133 A C 1.339 178.926 177.584 0.005 0.000 1.044 133 A CA 1.180 53.209 52.037 -0.014 0.000 0.754 133 A CB 0.118 19.110 19.000 -0.013 0.000 0.968 133 A HN 2.069 nan 8.150 nan 0.000 0.509 134 V N 2.665 122.589 119.914 0.018 0.000 3.765 134 V HA -0.165 3.960 4.120 0.009 0.000 0.447 134 V C 0.977 177.067 176.094 -0.007 0.000 0.680 134 V CA 0.877 63.190 62.300 0.022 0.000 1.894 134 V CB -1.983 29.865 31.823 0.041 0.000 2.321 134 V HN 1.099 nan 8.190 nan 0.000 0.492 135 Q N 1.455 121.242 119.800 -0.022 0.000 2.226 135 Q HA 0.083 4.429 4.340 0.009 0.000 0.199 135 Q C 1.334 177.268 176.000 -0.109 0.000 0.945 135 Q CA 1.739 57.508 55.803 -0.056 0.000 0.861 135 Q CB 0.558 29.270 28.738 -0.044 0.000 0.953 135 Q HN 1.088 nan 8.270 nan 0.000 0.490 136 T N -3.257 111.245 114.554 -0.088 0.000 2.944 136 T HA 0.331 4.686 4.350 0.009 0.000 0.284 136 T C 0.943 175.604 174.700 -0.066 0.000 1.010 136 T CA -0.671 61.348 62.100 -0.135 0.000 1.025 136 T CB 0.574 69.407 68.868 -0.058 0.000 1.079 136 T HN 0.084 nan 8.240 nan 0.000 0.516 137 Y N -0.185 120.130 120.300 0.025 0.000 2.224 137 Y HA -0.083 4.473 4.550 0.009 0.000 0.289 137 Y C 2.877 178.800 175.900 0.039 0.000 1.146 137 Y CA 1.334 59.451 58.100 0.030 0.000 1.182 137 Y CB -0.025 38.449 38.460 0.024 0.000 0.983 137 Y HN 0.833 nan 8.280 nan 0.000 0.524 138 E N 0.583 120.896 120.200 0.187 0.000 2.085 138 E HA -0.287 4.069 4.350 0.009 0.000 0.194 138 E C 1.929 178.606 176.600 0.127 0.000 0.994 138 E CA 1.593 58.068 56.400 0.126 0.000 0.801 138 E CB -0.046 29.695 29.700 0.069 0.000 0.743 138 E HN 0.588 nan 8.360 nan 0.000 0.453 139 Q N 0.055 119.911 119.800 0.093 0.000 2.079 139 Q HA -0.169 4.177 4.340 0.009 0.000 0.200 139 Q C 2.108 178.216 176.000 0.180 0.000 0.974 139 Q CA 1.498 57.369 55.803 0.113 0.000 0.840 139 Q CB -0.023 28.745 28.738 0.049 0.000 0.898 139 Q HN 0.370 nan 8.270 nan 0.000 0.430 140 E N 0.483 120.769 120.200 0.144 0.000 2.077 140 E HA -0.167 4.188 4.350 0.009 0.000 0.193 140 E C 2.020 178.694 176.600 0.124 0.000 0.989 140 E CA 1.089 57.569 56.400 0.133 0.000 0.800 140 E CB -0.080 29.712 29.700 0.153 0.000 0.746 140 E HN 0.380 nan 8.360 nan 0.000 0.452 141 M N -0.013 119.671 119.600 0.141 0.000 2.159 141 M HA -0.125 4.360 4.480 0.009 0.000 0.263 141 M C 2.236 178.599 176.300 0.105 0.000 1.063 141 M CA 1.161 56.525 55.300 0.106 0.000 1.110 141 M CB -0.294 32.371 32.600 0.107 0.000 1.374 141 M HN 0.113 nan 8.290 nan 0.000 0.411 142 F N 1.528 121.474 119.950 -0.007 0.000 2.126 142 F HA -0.188 4.344 4.527 0.009 0.000 0.299 142 F C 1.813 177.571 175.800 -0.071 0.000 1.096 142 F CA 1.560 59.529 58.000 -0.052 0.000 1.255 142 F CB -0.267 38.683 39.000 -0.084 0.000 0.997 142 F HN -0.027 nan 8.300 nan 0.000 0.479 143 L N -0.466 120.687 121.223 -0.118 0.000 2.093 143 L HA -0.173 4.172 4.340 0.009 0.000 0.208 143 L C 2.395 179.169 176.870 -0.161 0.000 1.085 143 L CA 0.816 55.538 54.840 -0.197 0.000 0.755 143 L CB -0.779 41.277 42.059 -0.005 0.000 0.904 143 L HN 0.283 nan 8.230 nan 0.000 0.435 144 L N 0.190 121.366 121.223 -0.079 0.000 2.093 144 L HA -0.172 4.173 4.340 0.009 0.000 0.208 144 L C 2.693 179.518 176.870 -0.074 0.000 1.085 144 L CA 1.578 56.389 54.840 -0.049 0.000 0.755 144 L CB -0.547 41.505 42.059 -0.012 0.000 0.904 144 L HN 0.111 nan 8.230 nan 0.000 0.435 145 R N -1.173 119.259 120.500 -0.113 0.000 2.092 145 R HA -0.110 4.235 4.340 0.009 0.000 0.231 145 R C 2.021 178.257 176.300 -0.106 0.000 1.119 145 R CA 1.680 57.721 56.100 -0.097 0.000 0.970 145 R CB -0.269 29.979 30.300 -0.087 0.000 0.864 145 R HN 0.332 nan 8.270 nan 0.000 0.440 146 V N 1.232 120.975 119.914 -0.285 0.000 2.343 146 V HA -0.228 3.897 4.120 0.009 0.000 0.247 146 V C 2.316 178.413 176.094 0.005 0.000 1.051 146 V CA 2.214 64.395 62.300 -0.197 0.000 1.036 146 V CB -0.540 30.979 31.823 -0.507 0.000 0.654 146 V HN 0.500 nan 8.190 nan 0.000 0.451 147 E N 0.475 120.651 120.200 -0.039 0.000 2.077 147 E HA -0.174 4.182 4.350 0.009 0.000 0.193 147 E C 2.269 178.884 176.600 0.026 0.000 0.989 147 E CA 1.396 57.800 56.400 0.007 0.000 0.800 147 E CB -0.442 29.254 29.700 -0.007 0.000 0.746 147 E HN 0.562 nan 8.360 nan 0.000 0.452 148 G N 0.458 109.263 108.800 0.009 0.000 2.422 148 G HA2 -0.190 3.775 3.960 0.009 0.000 0.218 148 G HA3 -0.190 3.775 3.960 0.009 0.000 0.218 148 G C 1.371 176.279 174.900 0.014 0.000 1.140 148 G CA 0.571 45.675 45.100 0.007 0.000 0.775 148 G HN 0.220 nan 8.290 nan 0.000 0.545 149 M N -0.183 119.443 119.600 0.044 0.000 2.453 149 M HA 0.271 4.757 4.480 0.009 0.000 0.239 149 M C 2.049 178.422 176.300 0.122 0.000 1.151 149 M CA -0.302 55.003 55.300 0.009 0.000 0.989 149 M CB 0.369 32.916 32.600 -0.089 0.000 1.548 149 M HN 0.166 nan 8.290 nan 0.000 0.479 150 R N 1.543 122.147 120.500 0.174 0.000 2.133 150 R HA -0.201 4.144 4.340 0.009 0.000 0.245 150 R C 1.826 178.232 176.300 0.176 0.000 1.137 150 R CA 1.830 58.058 56.100 0.213 0.000 0.947 150 R CB 0.064 30.437 30.300 0.121 0.000 0.865 150 R HN 0.144 nan 8.270 nan 0.000 0.437 151 K N 0.043 120.497 120.400 0.089 0.000 2.097 151 K HA -0.111 4.214 4.320 0.009 0.000 0.206 151 K C 2.183 178.814 176.600 0.052 0.000 1.049 151 K CA 1.523 57.849 56.287 0.065 0.000 0.933 151 K CB -0.602 31.914 32.500 0.027 0.000 0.717 151 K HN 0.193 nan 8.250 nan 0.000 0.442 152 S N -0.142 115.549 115.700 -0.016 0.000 2.368 152 S HA -0.129 4.346 4.470 0.009 0.000 0.224 152 S C 1.866 176.418 174.600 -0.079 0.000 1.029 152 S CA 0.866 58.998 58.200 -0.113 0.000 0.988 152 S CB -0.245 62.794 63.200 -0.269 0.000 0.838 152 S HN 0.442 nan 8.310 nan 0.000 0.462 153 W N 1.432 122.776 121.300 0.074 0.000 2.355 153 W HA 0.013 4.679 4.660 0.010 0.000 0.309 153 W C 2.187 178.744 176.519 0.063 0.000 1.206 153 W CA 0.542 57.943 57.345 0.093 0.000 1.284 153 W CB -0.360 29.197 29.460 0.161 0.000 1.145 153 W HN 0.278 nan 8.180 nan 0.000 0.502 154 L N 0.475 121.895 121.223 0.327 0.000 2.046 154 L HA -0.257 4.088 4.340 0.009 0.000 0.208 154 L C 2.679 179.727 176.870 0.296 0.000 1.077 154 L CA 1.297 56.319 54.840 0.303 0.000 0.747 154 L CB -0.973 41.242 42.059 0.260 0.000 0.896 154 L HN -0.028 nan 8.230 nan 0.000 0.432 155 K N 0.515 121.026 120.400 0.184 0.000 2.057 155 K HA -0.184 4.141 4.320 0.009 0.000 0.207 155 K C 1.698 178.373 176.600 0.124 0.000 1.049 155 K CA 1.538 57.906 56.287 0.135 0.000 0.931 155 K CB -0.110 32.427 32.500 0.062 0.000 0.714 155 K HN 0.351 nan 8.250 nan 0.000 0.440 156 N N 0.975 119.738 118.700 0.106 0.000 2.331 156 N HA -0.053 4.692 4.740 0.009 0.000 0.180 156 N C 1.991 177.551 175.510 0.083 0.000 1.019 156 N CA 0.794 53.898 53.050 0.090 0.000 0.881 156 N CB -0.058 38.478 38.487 0.082 0.000 0.972 156 N HN 0.277 nan 8.380 nan 0.000 0.435 157 I N -0.349 120.256 120.570 0.058 0.000 2.353 157 I HA -0.217 3.958 4.170 0.009 0.000 0.248 157 I C 0.788 176.740 176.117 -0.276 0.000 1.119 157 I CA 1.108 62.313 61.300 -0.157 0.000 1.417 157 I CB -0.091 37.697 38.000 -0.353 0.000 1.078 157 I HN 0.062 nan 8.210 nan 0.000 0.421 158 Y N 0.334 120.663 120.300 0.048 0.000 2.571 158 Y HA 0.225 4.781 4.550 0.009 0.000 0.275 158 Y C 1.093 177.008 175.900 0.025 0.000 1.179 158 Y CA -0.486 57.631 58.100 0.028 0.000 1.242 158 Y CB 0.001 38.472 38.460 0.019 0.000 1.126 158 Y HN -0.108 nan 8.280 nan 0.000 0.524 159 S N 3.135 118.911 115.700 0.127 0.000 2.509 159 S HA -0.000 4.475 4.470 0.009 0.000 0.287 159 S C 0.345 174.989 174.600 0.075 0.000 1.248 159 S CA -0.232 58.021 58.200 0.087 0.000 1.089 159 S CB -0.281 62.953 63.200 0.058 0.000 0.900 159 S HN 0.579 nan 8.310 nan 0.000 0.496 160 N N 1.308 120.050 118.700 0.069 0.000 3.091 160 N HA 0.397 5.142 4.740 0.009 0.000 0.329 160 N C -0.245 175.288 175.510 0.038 0.000 1.430 160 N CA -0.740 52.343 53.050 0.055 0.000 0.755 160 N CB 0.591 39.116 38.487 0.064 0.000 1.626 160 N HN 0.466 nan 8.380 nan 0.000 0.614 161 S N 0.000 115.718 115.700 0.031 0.000 2.498 161 S HA 0.000 4.475 4.470 0.009 0.000 0.327 161 S CA 0.000 58.213 58.200 0.022 0.000 1.107 161 S CB 0.000 63.211 63.200 0.019 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517