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 1yf9_1_B DATA FIRST_RESID 11 DATA SEQUENCE LRSNRRREMD YMRLCNSTRK VYPSDTVAEF WVEFKGPEGT PYEDGTWMLH DATA SEQUENCE VQLPSDYPFK SPSIGFCNRI LHPNVDERSG SVCLDVINQT WTPMYQLENI DATA SEQUENCE FDVFLPQLLR YPNPSDPLNV QAAHLLHADR VGFDALLREH VSTHATPQKA DATA SEQUENCE LESIPEAYRP 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.867 176.870 -0.005 0.000 1.165 11 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 11 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 12 R N 2.005 122.505 120.500 -0.000 0.000 2.549 12 R HA 0.626 4.973 4.340 0.012 0.000 0.267 12 R C -0.092 176.215 176.300 0.013 0.000 1.045 12 R CA -0.464 55.641 56.100 0.008 0.000 1.115 12 R CB 1.263 31.571 30.300 0.013 0.000 1.121 12 R HN 0.398 nan 8.270 nan 0.000 0.543 13 S N 1.524 117.234 115.700 0.017 0.000 3.919 13 S HA 0.064 4.541 4.470 0.012 0.000 0.245 13 S C -0.469 174.155 174.600 0.040 0.000 1.344 13 S CA -0.598 57.615 58.200 0.023 0.000 0.896 13 S CB -1.089 62.123 63.200 0.020 0.000 1.557 13 S HN 0.554 nan 8.310 nan 0.000 0.468 14 N N 3.298 122.028 118.700 0.050 0.000 2.469 14 N HA 0.214 4.961 4.740 0.012 0.000 0.239 14 N C 1.005 176.568 175.510 0.089 0.000 1.053 14 N CA -0.349 52.753 53.050 0.086 0.000 0.937 14 N CB 0.472 39.025 38.487 0.108 0.000 1.163 14 N HN 0.510 nan 8.380 nan 0.000 0.509 15 R N 2.295 122.849 120.500 0.090 0.000 2.193 15 R HA 0.100 4.447 4.340 0.012 0.000 0.213 15 R C 1.248 177.616 176.300 0.113 0.000 1.055 15 R CA 0.356 56.506 56.100 0.083 0.000 0.995 15 R CB 0.331 30.670 30.300 0.064 0.000 0.893 15 R HN 0.493 nan 8.270 nan 0.000 0.459 16 R N 0.533 121.127 120.500 0.157 0.000 2.073 16 R HA -0.080 4.267 4.340 0.012 0.000 0.229 16 R C 2.182 178.662 176.300 0.301 0.000 1.120 16 R CA 0.948 57.176 56.100 0.213 0.000 0.967 16 R CB -0.471 29.957 30.300 0.214 0.000 0.862 16 R HN 0.206 nan 8.270 nan 0.000 0.436 17 R N 1.425 122.100 120.500 0.292 0.000 2.073 17 R HA -0.159 4.188 4.340 0.012 0.000 0.234 17 R C 2.165 178.496 176.300 0.051 0.000 1.134 17 R CA 1.917 58.075 56.100 0.097 0.000 0.952 17 R CB -0.193 30.123 30.300 0.027 0.000 0.850 17 R HN 0.304 nan 8.270 nan 0.000 0.433 18 E N 0.380 120.620 120.200 0.067 0.000 2.058 18 E HA -0.291 4.066 4.350 0.012 0.000 0.194 18 E C 2.067 178.732 176.600 0.107 0.000 0.997 18 E CA 1.713 58.151 56.400 0.064 0.000 0.801 18 E CB -0.183 29.543 29.700 0.043 0.000 0.746 18 E HN 0.449 nan 8.360 nan 0.000 0.450 19 M N 0.698 120.358 119.600 0.101 0.000 2.065 19 M HA -0.210 4.277 4.480 0.012 0.000 0.259 19 M C 1.319 177.670 176.300 0.085 0.000 1.069 19 M CA 2.244 57.596 55.300 0.087 0.000 1.110 19 M CB -0.093 32.560 32.600 0.089 0.000 1.328 19 M HN 0.004 nan 8.290 nan 0.000 0.405 20 D N -0.762 119.715 120.400 0.127 0.000 2.144 20 D HA -0.155 4.492 4.640 0.012 0.000 0.200 20 D C 1.684 178.006 176.300 0.038 0.000 0.978 20 D CA 1.167 55.243 54.000 0.127 0.000 0.833 20 D CB -0.542 40.417 40.800 0.265 0.000 0.961 20 D HN 0.550 nan 8.370 nan 0.000 0.470 21 Y N 0.905 121.134 120.300 -0.118 0.000 2.128 21 Y HA -0.241 4.316 4.550 0.011 0.000 0.284 21 Y C 2.086 177.841 175.900 -0.241 0.000 1.154 21 Y CA 1.582 59.517 58.100 -0.275 0.000 1.149 21 Y CB -0.149 38.146 38.460 -0.275 0.000 0.976 21 Y HN -0.153 nan 8.280 nan 0.000 0.505 22 M N 0.234 119.772 119.600 -0.103 0.000 2.159 22 M HA -0.174 4.313 4.480 0.012 0.000 0.263 22 M C 2.156 178.340 176.300 -0.193 0.000 1.063 22 M CA 1.668 56.872 55.300 -0.159 0.000 1.110 22 M CB -1.058 31.543 32.600 0.002 0.000 1.374 22 M HN 0.327 nan 8.290 nan 0.000 0.411 23 R N -0.257 120.171 120.500 -0.120 0.000 2.092 23 R HA -0.120 4.227 4.340 0.012 0.000 0.231 23 R C 2.179 178.397 176.300 -0.136 0.000 1.119 23 R CA 0.931 56.976 56.100 -0.091 0.000 0.970 23 R CB -0.515 29.770 30.300 -0.026 0.000 0.864 23 R HN 0.177 nan 8.270 nan 0.000 0.440 24 L N 0.284 121.387 121.223 -0.201 0.000 2.046 24 L HA -0.179 4.168 4.340 0.012 0.000 0.208 24 L C 2.031 178.698 176.870 -0.338 0.000 1.077 24 L CA 1.647 56.341 54.840 -0.244 0.000 0.747 24 L CB -0.278 41.612 42.059 -0.282 0.000 0.896 24 L HN 0.222 nan 8.230 nan 0.000 0.432 25 C N -0.934 118.080 119.300 -0.476 0.000 2.450 25 C HA 0.036 4.503 4.460 0.012 0.000 0.279 25 C C 1.524 176.359 174.990 -0.258 0.000 1.335 25 C CA -0.043 58.715 59.018 -0.434 0.000 1.749 25 C CB -1.222 26.172 27.740 -0.577 0.000 1.963 25 C HN 0.488 nan 8.230 nan 0.000 0.501 26 N N 1.511 120.088 118.700 -0.205 0.000 3.303 26 N HA 0.149 4.896 4.740 0.012 0.000 0.304 26 N C -0.108 175.339 175.510 -0.105 0.000 1.302 26 N CA 0.172 53.144 53.050 -0.130 0.000 1.213 26 N CB -0.060 38.368 38.487 -0.099 0.000 1.481 26 N HN 0.739 nan 8.380 nan 0.000 0.546 27 S N -2.170 113.463 115.700 -0.112 0.000 2.724 27 S HA 0.244 4.721 4.470 0.012 0.000 0.278 27 S C 0.701 175.248 174.600 -0.087 0.000 1.190 27 S CA -0.354 57.794 58.200 -0.088 0.000 0.860 27 S CB 0.292 63.440 63.200 -0.087 0.000 1.206 27 S HN 0.134 nan 8.310 nan 0.000 0.507 28 T N -1.323 113.191 114.554 -0.068 0.000 3.107 28 T HA 0.297 4.654 4.350 0.012 0.000 0.249 28 T C 0.554 175.209 174.700 -0.075 0.000 1.096 28 T CA -0.289 61.774 62.100 -0.062 0.000 1.012 28 T CB -0.491 68.354 68.868 -0.038 0.000 0.977 28 T HN 0.596 nan 8.240 nan 0.000 0.527 29 R N 1.598 122.040 120.500 -0.097 0.000 2.643 29 R HA 0.297 4.644 4.340 0.012 0.000 0.270 29 R C -0.188 176.016 176.300 -0.160 0.000 1.061 29 R CA -0.017 56.012 56.100 -0.119 0.000 1.107 29 R CB 0.426 30.630 30.300 -0.160 0.000 0.999 29 R HN 0.294 nan 8.270 nan 0.000 0.460 30 K N 2.078 122.389 120.400 -0.149 0.000 2.250 30 K HA 0.225 4.552 4.320 0.012 0.000 0.280 30 K C -0.976 175.427 176.600 -0.328 0.000 1.098 30 K CA -0.247 55.892 56.287 -0.248 0.000 0.916 30 K CB 1.118 33.549 32.500 -0.115 0.000 1.209 30 K HN 0.206 nan 8.250 nan 0.000 0.461 31 V N 4.410 124.058 119.914 -0.443 0.000 2.487 31 V HA 0.288 4.415 4.120 0.012 0.000 0.298 31 V C -1.082 174.803 176.094 -0.348 0.000 1.028 31 V CA -0.993 61.140 62.300 -0.279 0.000 0.860 31 V CB 0.810 32.463 31.823 -0.283 0.000 0.991 31 V HN 0.527 nan 8.190 nan 0.000 0.427 32 Y N 6.440 126.876 120.300 0.227 0.000 2.342 32 Y HA 0.492 5.049 4.550 0.011 0.000 0.338 32 Y C -2.061 174.092 175.900 0.421 0.000 0.965 32 Y CA -2.991 55.278 58.100 0.282 0.000 1.159 32 Y CB 1.341 39.968 38.460 0.279 0.000 1.157 32 Y HN 0.434 nan 8.280 nan 0.000 0.486 33 P HA 0.116 nan 4.420 nan 0.000 0.274 33 P C -0.107 177.371 177.300 0.298 0.000 1.231 33 P CA -0.187 63.133 63.100 0.367 0.000 0.790 33 P CB 1.772 33.634 31.700 0.270 0.000 0.951 34 S N 0.925 116.660 115.700 0.060 0.000 2.448 34 S HA 0.196 4.673 4.470 0.012 0.000 0.271 34 S C 0.913 175.393 174.600 -0.201 0.000 1.145 34 S CA -0.081 57.821 58.200 -0.497 0.000 1.022 34 S CB -0.420 62.505 63.200 -0.459 0.000 1.202 34 S HN 0.495 nan 8.310 nan 0.000 0.479 35 D N 0.198 120.523 120.400 -0.126 0.000 2.349 35 D HA 0.123 4.770 4.640 0.012 0.000 0.215 35 D C 0.838 177.122 176.300 -0.026 0.000 1.016 35 D CA 0.586 54.619 54.000 0.055 0.000 0.870 35 D CB -0.572 40.326 40.800 0.163 0.000 0.917 35 D HN 0.658 nan 8.370 nan 0.000 0.524 36 T N -3.064 111.428 114.554 -0.103 0.000 2.896 36 T HA 0.385 4.742 4.350 0.012 0.000 0.297 36 T C 1.074 175.577 174.700 -0.328 0.000 1.108 36 T CA -0.339 61.662 62.100 -0.165 0.000 1.004 36 T CB 1.928 70.727 68.868 -0.116 0.000 1.159 36 T HN -0.063 nan 8.240 nan 0.000 0.499 37 V N -0.384 119.242 119.914 -0.480 0.000 3.241 37 V HA 0.242 4.369 4.120 0.012 0.000 0.269 37 V C 2.337 178.228 176.094 -0.339 0.000 1.151 37 V CA 1.468 63.256 62.300 -0.854 0.000 1.158 37 V CB -1.640 29.753 31.823 -0.717 0.000 0.764 37 V HN 1.032 nan 8.190 nan 0.000 0.508 38 A N 0.078 122.781 122.820 -0.194 0.000 2.123 38 A HA 0.202 4.530 4.320 0.012 0.000 0.214 38 A C 1.090 178.574 177.584 -0.167 0.000 1.152 38 A CA 0.865 52.822 52.037 -0.133 0.000 0.728 38 A CB -0.152 18.772 19.000 -0.126 0.000 0.814 38 A HN 0.762 nan 8.150 nan 0.000 0.464 39 E N -0.926 119.191 120.200 -0.139 0.000 2.304 39 E HA 0.557 4.914 4.350 0.012 0.000 0.277 39 E C -1.435 175.004 176.600 -0.269 0.000 0.898 39 E CA -0.753 55.431 56.400 -0.359 0.000 0.764 39 E CB 1.257 30.768 29.700 -0.315 0.000 1.216 39 E HN 0.339 nan 8.360 nan 0.000 0.419 40 F N 0.619 120.216 119.950 -0.588 0.000 2.858 40 F HA 0.644 5.178 4.527 0.012 0.000 0.319 40 F C -1.816 173.647 175.800 -0.561 0.000 1.166 40 F CA -1.232 56.492 58.000 -0.460 0.000 0.899 40 F CB 0.947 39.967 39.000 0.033 0.000 1.332 40 F HN 0.274 nan 8.300 nan 0.000 0.461 41 W N 1.643 123.174 121.300 0.384 0.000 2.632 41 W HA 0.721 5.388 4.660 0.012 0.000 0.328 41 W C -1.553 175.190 176.519 0.373 0.000 1.044 41 W CA -1.185 56.342 57.345 0.304 0.000 1.225 41 W CB 2.184 31.789 29.460 0.242 0.000 1.396 41 W HN 0.398 nan 8.180 nan 0.000 0.499 42 V N 1.641 121.802 119.914 0.412 0.000 2.487 42 V HA 0.160 4.287 4.120 0.012 0.000 0.298 42 V C 0.077 176.337 176.094 0.276 0.000 1.028 42 V CA -1.066 61.367 62.300 0.221 0.000 0.860 42 V CB 1.825 33.582 31.823 -0.111 0.000 0.991 42 V HN 0.504 nan 8.190 nan 0.000 0.427 43 E N 3.320 123.691 120.200 0.285 0.000 2.360 43 E HA 0.321 4.678 4.350 0.012 0.000 0.269 43 E C -1.661 175.130 176.600 0.317 0.000 1.022 43 E CA -0.211 56.374 56.400 0.308 0.000 0.887 43 E CB 0.774 30.638 29.700 0.273 0.000 0.990 43 E HN 0.520 nan 8.360 nan 0.000 0.426 44 F N 4.185 124.268 119.950 0.222 0.000 2.561 44 F HA 0.401 4.935 4.527 0.011 0.000 0.313 44 F C -1.211 174.795 175.800 0.345 0.000 1.126 44 F CA -0.972 57.187 58.000 0.264 0.000 0.918 44 F CB 1.218 40.381 39.000 0.271 0.000 1.199 44 F HN 0.204 nan 8.300 nan 0.000 0.444 45 K N 4.098 124.233 120.400 -0.442 0.000 2.182 45 K HA 0.480 4.807 4.320 0.012 0.000 0.262 45 K C 0.074 176.395 176.600 -0.465 0.000 0.957 45 K CA -0.676 55.456 56.287 -0.258 0.000 0.842 45 K CB 1.607 34.029 32.500 -0.130 0.000 1.099 45 K HN 0.864 nan 8.250 nan 0.000 0.438 46 G N 3.544 112.415 108.800 0.117 0.000 2.491 46 G HA2 0.129 4.096 3.960 0.012 0.000 0.238 46 G HA3 0.129 4.096 3.960 0.012 0.000 0.238 46 G C -2.130 172.843 174.900 0.122 0.000 1.277 46 G CA -0.628 44.655 45.100 0.304 0.000 0.851 46 G HN 0.294 nan 8.290 nan 0.000 0.573 47 P HA 0.104 nan 4.420 nan 0.000 0.271 47 P C -0.001 177.382 177.300 0.139 0.000 1.216 47 P CA -0.199 62.974 63.100 0.123 0.000 0.776 47 P CB 1.148 32.939 31.700 0.152 0.000 0.881 48 E N 1.454 121.711 120.200 0.096 0.000 2.413 48 E HA 0.226 4.583 4.350 0.012 0.000 0.263 48 E C 1.040 177.697 176.600 0.094 0.000 1.015 48 E CA 0.610 57.062 56.400 0.085 0.000 0.916 48 E CB -0.313 29.423 29.700 0.060 0.000 0.947 48 E HN 0.795 nan 8.360 nan 0.000 0.440 49 G N 2.868 111.721 108.800 0.087 0.000 2.141 49 G HA2 -0.252 3.715 3.960 0.012 0.000 0.242 49 G HA3 -0.252 3.715 3.960 0.012 0.000 0.242 49 G C 0.159 175.122 174.900 0.105 0.000 0.982 49 G CA 0.483 45.633 45.100 0.084 0.000 0.662 49 G HN 0.781 nan 8.290 nan 0.000 0.527 50 T N -3.562 111.073 114.554 0.134 0.000 2.930 50 T HA 0.730 5.087 4.350 0.012 0.000 0.290 50 T C -1.810 172.943 174.700 0.089 0.000 1.052 50 T CA -1.193 61.003 62.100 0.159 0.000 1.017 50 T CB 2.807 71.858 68.868 0.305 0.000 1.137 50 T HN -0.146 nan 8.240 nan 0.000 0.511 51 P HA 0.047 nan 4.420 nan 0.000 0.231 51 P C 0.236 177.435 177.300 -0.168 0.000 1.158 51 P CA 0.691 63.688 63.100 -0.171 0.000 0.763 51 P CB -0.290 31.195 31.700 -0.358 0.000 0.805 52 Y N 0.040 120.445 120.300 0.175 0.000 2.482 52 Y HA 0.002 4.559 4.550 0.011 0.000 0.270 52 Y C 2.212 178.284 175.900 0.287 0.000 1.152 52 Y CA 0.050 58.346 58.100 0.327 0.000 1.292 52 Y CB -0.879 37.787 38.460 0.343 0.000 1.070 52 Y HN 0.154 nan 8.280 nan 0.000 0.528 53 E N -0.136 120.227 120.200 0.271 0.000 2.160 53 E HA -0.210 4.147 4.350 0.012 0.000 0.195 53 E C 0.329 177.002 176.600 0.122 0.000 0.991 53 E CA 1.694 58.203 56.400 0.183 0.000 0.810 53 E CB -0.217 29.554 29.700 0.119 0.000 0.742 53 E HN 0.293 nan 8.360 nan 0.000 0.466 54 D N 1.086 121.541 120.400 0.092 0.000 2.358 54 D HA 0.156 4.803 4.640 0.012 0.000 0.224 54 D C 0.146 176.423 176.300 -0.037 0.000 1.123 54 D CA 0.370 54.384 54.000 0.024 0.000 0.833 54 D CB 0.499 41.303 40.800 0.006 0.000 0.946 54 D HN 0.242 nan 8.370 nan 0.000 0.505 55 G N -0.373 108.407 108.800 -0.032 0.000 2.371 55 G HA2 0.485 4.452 3.960 0.012 0.000 0.326 55 G HA3 0.485 4.452 3.960 0.012 0.000 0.326 55 G C -0.293 174.369 174.900 -0.397 0.000 1.127 55 G CA -0.258 44.602 45.100 -0.400 0.000 0.885 55 G HN -0.095 nan 8.290 nan 0.000 0.477 56 T N 2.096 116.321 114.554 -0.548 0.000 2.824 56 T HA 0.491 4.848 4.350 0.012 0.000 0.282 56 T C -0.951 173.564 174.700 -0.309 0.000 0.993 56 T CA -0.323 61.645 62.100 -0.221 0.000 0.967 56 T CB 1.190 70.001 68.868 -0.096 0.000 0.960 56 T HN 0.491 nan 8.240 nan 0.000 0.441 57 W N 2.173 123.662 121.300 0.315 0.000 2.882 57 W HA 0.625 5.295 4.660 0.016 0.000 0.345 57 W C -0.448 176.236 176.519 0.275 0.000 1.125 57 W CA -1.078 56.479 57.345 0.354 0.000 1.167 57 W CB 2.141 31.943 29.460 0.570 0.000 1.431 57 W HN 0.408 nan 8.180 nan 0.000 0.543 58 M N 2.313 122.181 119.600 0.447 0.000 2.205 58 M HA 0.463 4.950 4.480 0.012 0.000 0.344 58 M C -1.218 175.256 176.300 0.290 0.000 1.085 58 M CA -0.271 55.231 55.300 0.338 0.000 1.001 58 M CB 0.733 33.477 32.600 0.239 0.000 1.626 58 M HN 0.197 nan 8.290 nan 0.000 0.442 59 L N 4.508 125.866 121.223 0.226 0.000 2.282 59 L HA 0.392 4.740 4.340 0.012 0.000 0.288 59 L C -0.120 176.846 176.870 0.159 0.000 1.033 59 L CA -0.582 54.287 54.840 0.047 0.000 0.807 59 L CB 1.099 43.117 42.059 -0.069 0.000 1.209 59 L HN 0.650 nan 8.230 nan 0.000 0.423 60 H N 3.894 122.946 119.070 -0.031 0.000 2.846 60 H HA 0.382 4.946 4.556 0.012 0.000 0.278 60 H C -1.212 173.868 175.328 -0.412 0.000 1.117 60 H CA -0.740 55.142 56.048 -0.276 0.000 1.406 60 H CB 0.913 30.643 29.762 -0.053 0.000 1.445 60 H HN 0.305 nan 8.280 nan 0.000 0.469 61 V N 6.234 125.742 119.914 -0.676 0.000 2.398 61 V HA 0.205 4.332 4.120 0.012 0.000 0.286 61 V C -0.332 175.127 176.094 -1.058 0.000 1.026 61 V CA -0.623 61.194 62.300 -0.806 0.000 0.868 61 V CB 1.635 33.016 31.823 -0.736 0.000 0.982 61 V HN 0.821 nan 8.190 nan 0.000 0.443 62 Q N 4.482 123.820 119.800 -0.771 0.000 2.353 62 Q HA 0.683 5.030 4.340 0.012 0.000 0.268 62 Q C -1.433 174.314 176.000 -0.421 0.000 1.045 62 Q CA -0.633 54.807 55.803 -0.605 0.000 0.811 62 Q CB 2.973 31.396 28.738 -0.525 0.000 1.305 62 Q HN 0.622 nan 8.270 nan 0.000 0.447 63 L N 4.115 125.145 121.223 -0.320 0.000 2.298 63 L HA 0.522 4.869 4.340 0.012 0.000 0.284 63 L C -2.166 174.611 176.870 -0.154 0.000 1.013 63 L CA -2.063 52.615 54.840 -0.269 0.000 0.824 63 L CB 1.095 42.931 42.059 -0.372 0.000 1.221 63 L HN 0.354 nan 8.230 nan 0.000 0.418 64 P HA 0.069 nan 4.420 nan 0.000 0.274 64 P C 0.621 177.948 177.300 0.044 0.000 1.246 64 P CA -0.443 62.641 63.100 -0.027 0.000 0.795 64 P CB 1.105 32.792 31.700 -0.022 0.000 1.006 65 S N -0.043 115.675 115.700 0.031 0.000 2.419 65 S HA -0.159 4.319 4.470 0.012 0.000 0.233 65 S C 0.921 175.583 174.600 0.104 0.000 1.016 65 S CA 1.289 59.520 58.200 0.052 0.000 0.974 65 S CB -1.037 62.177 63.200 0.025 0.000 0.786 65 S HN 0.580 nan 8.310 nan 0.000 0.492 66 D N -0.461 120.010 120.400 0.118 0.000 2.395 66 D HA 0.080 4.727 4.640 0.012 0.000 0.226 66 D C 0.101 176.565 176.300 0.273 0.000 1.146 66 D CA -0.795 53.310 54.000 0.175 0.000 0.830 66 D CB -1.143 39.727 40.800 0.116 0.000 0.958 66 D HN 0.552 nan 8.370 nan 0.000 0.501 67 Y N 2.581 122.947 120.300 0.109 0.000 2.805 67 Y HA 0.083 4.641 4.550 0.012 0.000 0.337 67 Y C -1.428 174.570 175.900 0.164 0.000 1.252 67 Y CA -1.083 57.080 58.100 0.106 0.000 1.515 67 Y CB 0.953 39.442 38.460 0.048 0.000 1.305 67 Y HN -0.098 nan 8.280 nan 0.000 0.600 68 P HA 0.035 nan 4.420 nan 0.000 0.261 68 P C 0.506 177.660 177.300 -0.243 0.000 1.352 68 P CA 0.517 63.122 63.100 -0.824 0.000 0.891 68 P CB -0.187 30.999 31.700 -0.857 0.000 1.383 69 F N 0.762 120.715 119.950 0.004 0.000 2.259 69 F HA 0.053 4.586 4.527 0.011 0.000 0.298 69 F C 1.545 177.391 175.800 0.078 0.000 1.088 69 F CA 0.882 58.916 58.000 0.056 0.000 1.358 69 F CB -0.217 38.794 39.000 0.018 0.000 1.040 69 F HN -0.157 nan 8.300 nan 0.000 0.505 70 K N 1.108 121.612 120.400 0.172 0.000 2.159 70 K HA 0.315 4.642 4.320 0.012 0.000 0.266 70 K C 0.228 176.698 176.600 -0.217 0.000 0.975 70 K CA -0.521 55.775 56.287 0.015 0.000 0.865 70 K CB 1.073 33.580 32.500 0.012 0.000 1.087 70 K HN 0.076 nan 8.250 nan 0.000 0.446 71 S N 3.886 119.285 115.700 -0.503 0.000 2.584 71 S HA 0.312 4.789 4.470 0.012 0.000 0.270 71 S C -2.284 171.864 174.600 -0.753 0.000 1.346 71 S CA -1.122 56.349 58.200 -1.215 0.000 1.018 71 S CB 0.466 63.059 63.200 -1.011 0.000 0.899 71 S HN 0.471 nan 8.310 nan 0.000 0.542 72 P HA 0.223 nan 4.420 nan 0.000 0.272 72 P C -0.416 176.617 177.300 -0.444 0.000 1.230 72 P CA -0.458 62.336 63.100 -0.511 0.000 0.788 72 P CB 0.502 31.919 31.700 -0.471 0.000 0.949 73 S N 1.328 116.806 115.700 -0.370 0.000 2.578 73 S HA 0.662 5.139 4.470 0.012 0.000 0.283 73 S C -0.202 174.192 174.600 -0.343 0.000 1.195 73 S CA -0.671 57.336 58.200 -0.322 0.000 1.050 73 S CB 0.383 63.412 63.200 -0.285 0.000 1.012 73 S HN 0.205 nan 8.310 nan 0.000 0.511 74 I N 1.783 122.196 120.570 -0.262 0.000 2.466 74 I HA 0.614 4.791 4.170 0.012 0.000 0.289 74 I C 0.373 176.396 176.117 -0.157 0.000 1.026 74 I CA -0.492 60.663 61.300 -0.241 0.000 1.078 74 I CB 1.165 39.038 38.000 -0.212 0.000 1.249 74 I HN 0.980 nan 8.210 nan 0.000 0.429 75 G N 4.937 113.656 108.800 -0.135 0.000 2.617 75 G HA2 0.634 4.601 3.960 0.012 0.000 0.306 75 G HA3 0.634 4.601 3.960 0.012 0.000 0.306 75 G C -1.439 173.474 174.900 0.023 0.000 1.360 75 G CA -0.371 44.740 45.100 0.020 0.000 0.983 75 G HN 0.214 nan 8.290 nan 0.000 0.496 76 F N 1.670 121.634 119.950 0.023 0.000 2.444 76 F HA 0.237 4.770 4.527 0.010 0.000 0.360 76 F C 1.714 177.619 175.800 0.175 0.000 1.106 76 F CA -0.456 57.590 58.000 0.076 0.000 1.170 76 F CB 0.876 39.842 39.000 -0.056 0.000 1.113 76 F HN 0.452 nan 8.300 nan 0.000 0.521 77 C N 1.819 121.331 119.300 0.354 0.000 2.500 77 C HA -0.073 4.395 4.460 0.012 0.000 0.279 77 C C 1.234 176.399 174.990 0.292 0.000 1.288 77 C CA 0.168 59.362 59.018 0.294 0.000 1.710 77 C CB -1.075 26.819 27.740 0.256 0.000 2.052 77 C HN 0.788 nan 8.230 nan 0.000 0.488 78 N N 1.504 120.430 118.700 0.377 0.000 2.493 78 N HA 0.147 4.894 4.740 0.012 0.000 0.275 78 N C -0.616 175.192 175.510 0.496 0.000 1.186 78 N CA -0.216 53.055 53.050 0.367 0.000 0.978 78 N CB 0.298 38.958 38.487 0.289 0.000 1.184 78 N HN 0.184 nan 8.380 nan 0.000 0.487 79 R N 0.572 121.301 120.500 0.382 0.000 2.570 79 R HA 0.236 4.583 4.340 0.012 0.000 0.277 79 R C -0.137 176.485 176.300 0.537 0.000 1.039 79 R CA -0.080 56.211 56.100 0.318 0.000 1.065 79 R CB -0.239 30.087 30.300 0.043 0.000 0.964 79 R HN 0.757 nan 8.270 nan 0.000 0.428 80 I N 3.101 123.829 120.570 0.263 0.000 2.686 80 I HA 0.293 4.470 4.170 0.012 0.000 0.295 80 I C -1.020 175.039 176.117 -0.096 0.000 1.114 80 I CA -0.937 60.416 61.300 0.088 0.000 1.038 80 I CB 1.748 39.348 38.000 -0.668 0.000 1.238 80 I HN 0.369 nan 8.210 nan 0.000 0.420 81 L N 7.269 128.411 121.223 -0.135 0.000 2.262 81 L HA 0.520 4.867 4.340 0.012 0.000 0.288 81 L C -0.727 176.188 176.870 0.074 0.000 1.035 81 L CA -0.383 54.368 54.840 -0.149 0.000 0.820 81 L CB 0.572 42.421 42.059 -0.350 0.000 1.204 81 L HN 0.534 nan 8.230 nan 0.000 0.424 82 H N 4.835 123.861 119.070 -0.074 0.000 3.087 82 H HA 0.195 4.756 4.556 0.009 0.000 0.348 82 H C -2.527 172.745 175.328 -0.093 0.000 1.092 82 H CA -1.230 54.784 56.048 -0.057 0.000 1.285 82 H CB 3.154 32.753 29.762 -0.272 0.000 1.875 82 H HN 0.175 nan 8.280 nan 0.000 0.512 83 P HA -0.103 nan 4.420 nan 0.000 0.217 83 P C 0.197 177.484 177.300 -0.021 0.000 1.148 83 P CA 1.629 64.617 63.100 -0.187 0.000 0.834 83 P CB 0.269 31.771 31.700 -0.331 0.000 0.783 84 N N -1.704 117.122 118.700 0.210 0.000 2.268 84 N HA 0.127 4.874 4.740 0.012 0.000 0.204 84 N C -0.784 174.743 175.510 0.029 0.000 1.124 84 N CA -0.143 52.974 53.050 0.112 0.000 0.838 84 N CB 0.436 38.991 38.487 0.114 0.000 0.994 84 N HN -0.054 nan 8.380 nan 0.000 0.489 85 V N 0.617 120.540 119.914 0.016 0.000 2.531 85 V HA 0.145 4.272 4.120 0.012 0.000 0.301 85 V C -0.573 175.498 176.094 -0.038 0.000 1.034 85 V CA -1.087 61.176 62.300 -0.062 0.000 0.865 85 V CB 1.776 33.462 31.823 -0.228 0.000 0.995 85 V HN 0.049 nan 8.190 nan 0.000 0.424 86 D N 2.818 123.209 120.400 -0.015 0.000 2.401 86 D HA 0.029 4.676 4.640 0.012 0.000 0.254 86 D C 1.157 177.458 176.300 0.002 0.000 1.192 86 D CA 0.477 54.473 54.000 -0.005 0.000 0.885 86 D CB 1.042 41.847 40.800 0.008 0.000 1.147 86 D HN 0.733 nan 8.370 nan 0.000 0.478 87 E N 3.649 123.846 120.200 -0.005 0.000 2.038 87 E HA -0.269 4.088 4.350 0.012 0.000 0.195 87 E C 1.813 178.432 176.600 0.033 0.000 1.000 87 E CA 0.837 57.238 56.400 0.002 0.000 0.803 87 E CB 0.135 29.831 29.700 -0.007 0.000 0.750 87 E HN 0.542 nan 8.360 nan 0.000 0.448 88 R N 0.172 120.693 120.500 0.035 0.000 2.073 88 R HA -0.122 4.225 4.340 0.012 0.000 0.234 88 R C 2.456 178.796 176.300 0.066 0.000 1.134 88 R CA 2.086 58.215 56.100 0.049 0.000 0.952 88 R CB -0.254 30.069 30.300 0.039 0.000 0.850 88 R HN 0.234 nan 8.270 nan 0.000 0.433 89 S N -1.865 113.873 115.700 0.064 0.000 2.486 89 S HA 0.179 4.656 4.470 0.012 0.000 0.220 89 S C 1.431 176.099 174.600 0.113 0.000 1.011 89 S CA 0.459 58.708 58.200 0.082 0.000 0.921 89 S CB 0.686 63.924 63.200 0.063 0.000 0.785 89 S HN 0.653 nan 8.310 nan 0.000 0.517 90 G N 1.571 110.436 108.800 0.107 0.000 2.179 90 G HA2 -0.294 3.673 3.960 0.012 0.000 0.260 90 G HA3 -0.294 3.673 3.960 0.012 0.000 0.260 90 G C 0.217 175.212 174.900 0.160 0.000 0.977 90 G CA 0.384 45.580 45.100 0.160 0.000 0.641 90 G HN 1.513 nan 8.290 nan 0.000 0.533 91 S N -0.050 115.704 115.700 0.090 0.000 2.531 91 S HA 0.556 5.033 4.470 0.012 0.000 0.279 91 S C 0.521 175.146 174.600 0.042 0.000 1.305 91 S CA -0.036 58.197 58.200 0.054 0.000 1.058 91 S CB 1.720 64.931 63.200 0.018 0.000 0.899 91 S HN 1.073 nan 8.310 nan 0.000 0.493 92 V N 4.552 124.491 119.914 0.041 0.000 2.555 92 V HA 0.127 4.254 4.120 0.012 0.000 0.286 92 V C 1.199 177.296 176.094 0.006 0.000 1.044 92 V CA -0.941 61.378 62.300 0.031 0.000 1.026 92 V CB 0.453 32.315 31.823 0.064 0.000 0.981 92 V HN 1.173 nan 8.190 nan 0.000 0.480 93 C N 6.326 125.632 119.300 0.009 0.000 2.419 93 C HA 0.017 4.484 4.460 0.012 0.000 0.398 93 C C 1.980 176.966 174.990 -0.006 0.000 1.498 93 C CA -0.104 58.915 59.018 0.002 0.000 1.494 93 C CB -1.477 26.270 27.740 0.012 0.000 2.485 93 C HN 0.911 nan 8.230 nan 0.000 0.608 94 L N 4.213 125.416 121.223 -0.034 0.000 2.083 94 L HA -0.068 4.279 4.340 0.012 0.000 0.209 94 L C 2.217 179.054 176.870 -0.055 0.000 1.083 94 L CA 1.575 56.377 54.840 -0.064 0.000 0.752 94 L CB -0.562 41.456 42.059 -0.069 0.000 0.899 94 L HN 0.709 nan 8.230 nan 0.000 0.433 95 D N -0.043 120.340 120.400 -0.029 0.000 2.117 95 D HA -0.148 4.499 4.640 0.012 0.000 0.197 95 D C 2.326 178.624 176.300 -0.002 0.000 0.987 95 D CA 1.127 55.116 54.000 -0.018 0.000 0.829 95 D CB -0.217 40.577 40.800 -0.009 0.000 0.961 95 D HN 0.148 nan 8.370 nan 0.000 0.460 96 V N 1.245 121.177 119.914 0.031 0.000 2.358 96 V HA -0.186 3.941 4.120 0.012 0.000 0.246 96 V C 2.551 178.691 176.094 0.077 0.000 1.047 96 V CA 0.946 63.307 62.300 0.102 0.000 1.035 96 V CB -0.324 31.596 31.823 0.162 0.000 0.658 96 V HN 0.158 nan 8.190 nan 0.000 0.452 97 I N 0.598 121.144 120.570 -0.041 0.000 2.163 97 I HA -0.238 3.939 4.170 0.012 0.000 0.243 97 I C 2.315 178.256 176.117 -0.294 0.000 1.085 97 I CA 1.515 62.592 61.300 -0.372 0.000 1.347 97 I CB -0.517 37.275 38.000 -0.345 0.000 1.044 97 I HN 0.347 nan 8.210 nan 0.000 0.408 98 N N 0.629 119.241 118.700 -0.147 0.000 2.364 98 N HA -0.180 4.567 4.740 0.012 0.000 0.183 98 N C 1.758 177.233 175.510 -0.059 0.000 1.022 98 N CA 0.995 53.999 53.050 -0.077 0.000 0.883 98 N CB -0.206 38.251 38.487 -0.050 0.000 0.965 98 N HN 0.525 nan 8.380 nan 0.000 0.438 99 Q N -0.529 119.237 119.800 -0.057 0.000 2.224 99 Q HA -0.008 4.339 4.340 0.012 0.000 0.203 99 Q C 1.236 177.195 176.000 -0.069 0.000 0.970 99 Q CA 1.127 56.910 55.803 -0.033 0.000 0.865 99 Q CB 0.144 28.890 28.738 0.014 0.000 0.922 99 Q HN 0.332 nan 8.270 nan 0.000 0.445 100 T N -0.717 113.738 114.554 -0.166 0.000 3.021 100 T HA -0.042 4.315 4.350 0.012 0.000 0.245 100 T C 0.149 174.574 174.700 -0.457 0.000 1.028 100 T CA -0.254 61.672 62.100 -0.290 0.000 1.139 100 T CB 0.029 68.650 68.868 -0.411 0.000 0.884 100 T HN 0.333 nan 8.240 nan 0.000 0.457 101 W N 4.644 125.576 121.300 -0.613 0.000 2.210 101 W HA 0.315 4.980 4.660 0.008 0.000 0.330 101 W C -0.103 176.243 176.519 -0.288 0.000 1.334 101 W CA 0.498 57.506 57.345 -0.561 0.000 1.227 101 W CB 0.298 29.492 29.460 -0.444 0.000 1.178 101 W HN 0.159 nan 8.180 nan 0.000 0.560 102 T N 2.209 116.207 114.554 -0.927 0.000 2.864 102 T HA 0.359 4.716 4.350 0.012 0.000 0.299 102 T C -2.300 171.872 174.700 -0.880 0.000 1.166 102 T CA -1.576 60.176 62.100 -0.581 0.000 1.007 102 T CB 2.249 70.925 68.868 -0.319 0.000 1.219 102 T HN 0.117 nan 8.240 nan 0.000 0.506 103 P HA 0.022 nan 4.420 nan 0.000 0.221 103 P C 1.240 178.220 177.300 -0.532 0.000 1.145 103 P CA 0.846 63.608 63.100 -0.563 0.000 0.795 103 P CB -0.012 31.326 31.700 -0.603 0.000 0.775 104 M N -3.327 116.014 119.600 -0.432 0.000 2.502 104 M HA 0.094 4.581 4.480 0.012 0.000 0.243 104 M C 0.455 176.537 176.300 -0.363 0.000 1.130 104 M CA -0.567 54.537 55.300 -0.326 0.000 1.055 104 M CB -1.115 31.355 32.600 -0.218 0.000 1.457 104 M HN -0.062 nan 8.290 nan 0.000 0.488 105 Y N 2.128 121.994 120.300 -0.723 0.000 2.497 105 Y HA 0.051 4.609 4.550 0.012 0.000 0.334 105 Y C 0.786 176.368 175.900 -0.529 0.000 1.199 105 Y CA 0.349 58.016 58.100 -0.722 0.000 1.425 105 Y CB 0.448 38.218 38.460 -1.149 0.000 1.291 105 Y HN 0.149 nan 8.280 nan 0.000 0.562 106 Q N 5.547 124.949 119.800 -0.663 0.000 2.294 106 Q HA 0.098 4.445 4.340 0.012 0.000 0.257 106 Q C 0.721 176.703 176.000 -0.029 0.000 0.955 106 Q CA -0.452 55.179 55.803 -0.286 0.000 0.936 106 Q CB 1.163 29.733 28.738 -0.279 0.000 1.188 106 Q HN 0.969 nan 8.270 nan 0.000 0.420 107 L N 4.768 126.146 121.223 0.259 0.000 2.043 107 L HA -0.235 4.112 4.340 0.012 0.000 0.212 107 L C 1.446 178.533 176.870 0.363 0.000 1.075 107 L CA 2.064 57.175 54.840 0.453 0.000 0.752 107 L CB -0.183 42.170 42.059 0.489 0.000 0.891 107 L HN 0.714 nan 8.230 nan 0.000 0.432 108 E N -0.231 120.143 120.200 0.290 0.000 2.171 108 E HA -0.209 4.148 4.350 0.012 0.000 0.197 108 E C 1.915 178.689 176.600 0.290 0.000 0.997 108 E CA 1.306 57.908 56.400 0.337 0.000 0.810 108 E CB -0.378 29.427 29.700 0.175 0.000 0.738 108 E HN 0.511 nan 8.360 nan 0.000 0.467 109 N N 0.044 118.821 118.700 0.128 0.000 2.459 109 N HA -0.072 4.675 4.740 0.012 0.000 0.181 109 N C 1.355 177.045 175.510 0.300 0.000 1.046 109 N CA 0.435 53.556 53.050 0.118 0.000 0.904 109 N CB 0.002 38.361 38.487 -0.213 0.000 0.964 109 N HN 0.154 nan 8.380 nan 0.000 0.444 110 I N 0.341 121.060 120.570 0.248 0.000 2.208 110 I HA -0.247 3.930 4.170 0.012 0.000 0.245 110 I C 1.505 177.555 176.117 -0.112 0.000 1.097 110 I CA 1.343 62.641 61.300 -0.004 0.000 1.363 110 I CB -0.977 36.719 38.000 -0.506 0.000 1.051 110 I HN 0.010 nan 8.210 nan 0.000 0.413 111 F N 0.540 120.662 119.950 0.288 0.000 2.387 111 F HA -0.002 4.534 4.527 0.015 0.000 0.294 111 F C 2.156 178.162 175.800 0.342 0.000 1.093 111 F CA 0.449 58.634 58.000 0.309 0.000 1.420 111 F CB -0.599 38.568 39.000 0.279 0.000 1.086 111 F HN 0.042 nan 8.300 nan 0.000 0.531 112 D N -0.431 120.209 120.400 0.400 0.000 2.271 112 D HA 0.029 4.676 4.640 0.012 0.000 0.206 112 D C 2.080 178.520 176.300 0.234 0.000 0.967 112 D CA 0.977 55.146 54.000 0.281 0.000 0.867 112 D CB 0.286 41.208 40.800 0.204 0.000 0.960 112 D HN 0.154 nan 8.370 nan 0.000 0.509 113 V N -0.378 119.685 119.914 0.249 0.000 3.161 113 V HA 0.031 4.158 4.120 0.012 0.000 0.221 113 V C 1.653 177.893 176.094 0.244 0.000 1.296 113 V CA -0.146 62.289 62.300 0.224 0.000 1.306 113 V CB -0.389 31.561 31.823 0.212 0.000 1.171 113 V HN -0.023 nan 8.190 nan 0.000 0.513 114 F N 1.372 121.410 119.950 0.147 0.000 2.069 114 F HA -0.166 4.364 4.527 0.005 0.000 0.298 114 F C 1.942 177.759 175.800 0.029 0.000 1.113 114 F CA 2.110 60.156 58.000 0.076 0.000 1.214 114 F CB -0.340 38.676 39.000 0.026 0.000 0.978 114 F HN 0.014 nan 8.300 nan 0.000 0.474 115 L N -0.023 121.086 121.223 -0.191 0.000 2.027 115 L HA -0.100 4.247 4.340 0.012 0.000 0.206 115 L C -0.450 176.387 176.870 -0.054 0.000 1.074 115 L CA 1.126 55.753 54.840 -0.355 0.000 0.745 115 L CB -1.942 39.857 42.059 -0.433 0.000 0.898 115 L HN 0.113 nan 8.230 nan 0.000 0.433 116 P HA -0.188 nan 4.420 nan 0.000 0.215 116 P C 1.496 178.847 177.300 0.085 0.000 1.153 116 P CA 1.169 64.404 63.100 0.224 0.000 0.853 116 P CB 0.001 31.831 31.700 0.216 0.000 0.788 117 Q N -0.947 118.875 119.800 0.035 0.000 2.084 117 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 117 Q C 2.171 178.156 176.000 -0.025 0.000 0.978 117 Q CA 1.107 56.928 55.803 0.029 0.000 0.844 117 Q CB -1.326 27.441 28.738 0.047 0.000 0.898 117 Q HN 0.221 nan 8.270 nan 0.000 0.426 118 L N 0.362 121.460 121.223 -0.209 0.000 2.042 118 L HA -0.172 4.175 4.340 0.012 0.000 0.210 118 L C 1.959 178.768 176.870 -0.101 0.000 1.076 118 L CA 1.367 56.048 54.840 -0.266 0.000 0.749 118 L CB -0.541 41.121 42.059 -0.661 0.000 0.893 118 L HN 0.130 nan 8.230 nan 0.000 0.432 119 L N -0.899 120.224 121.223 -0.166 0.000 2.291 119 L HA -0.059 4.288 4.340 0.012 0.000 0.214 119 L C 2.570 179.549 176.870 0.182 0.000 1.120 119 L CA 1.253 56.007 54.840 -0.144 0.000 0.799 119 L CB -0.684 41.166 42.059 -0.349 0.000 0.925 119 L HN 0.208 nan 8.230 nan 0.000 0.446 120 R N -1.984 118.624 120.500 0.180 0.000 2.090 120 R HA -0.040 4.307 4.340 0.012 0.000 0.228 120 R C -0.299 176.202 176.300 0.336 0.000 1.110 120 R CA 0.876 57.123 56.100 0.244 0.000 0.973 120 R CB 0.112 30.523 30.300 0.184 0.000 0.869 120 R HN 0.163 nan 8.270 nan 0.000 0.440 121 Y N -0.158 120.223 120.300 0.135 0.000 2.424 121 Y HA 0.212 4.766 4.550 0.005 0.000 0.323 121 Y C -2.553 173.409 175.900 0.102 0.000 1.174 121 Y CA -2.760 55.407 58.100 0.111 0.000 1.060 121 Y CB 1.648 40.153 38.460 0.075 0.000 1.314 121 Y HN -0.127 nan 8.280 nan 0.000 0.439 122 P HA -0.011 nan 4.420 nan 0.000 0.269 122 P C -0.631 176.674 177.300 0.007 0.000 1.217 122 P CA 0.104 63.125 63.100 -0.133 0.000 0.783 122 P CB 0.750 32.200 31.700 -0.418 0.000 0.898 123 N N 2.261 120.993 118.700 0.054 0.000 2.529 123 N HA 0.075 4.822 4.740 0.012 0.000 0.278 123 N C -1.518 174.011 175.510 0.033 0.000 1.146 123 N CA -1.664 51.426 53.050 0.067 0.000 0.980 123 N CB 0.688 39.220 38.487 0.074 0.000 1.124 123 N HN 0.211 nan 8.380 nan 0.000 0.458 124 P HA -0.036 nan 4.420 nan 0.000 0.247 124 P C 0.411 177.712 177.300 0.001 0.000 1.225 124 P CA 0.157 63.270 63.100 0.022 0.000 0.768 124 P CB -0.015 31.710 31.700 0.041 0.000 1.020 125 S N 0.949 116.652 115.700 0.007 0.000 2.563 125 S HA -0.008 4.469 4.470 0.012 0.000 0.284 125 S C 0.201 174.787 174.600 -0.023 0.000 1.331 125 S CA -0.296 57.903 58.200 -0.002 0.000 1.047 125 S CB -0.415 62.791 63.200 0.010 0.000 0.859 125 S HN -0.011 nan 8.310 nan 0.000 0.514 126 D N 4.998 125.382 120.400 -0.027 0.000 2.662 126 D HA 0.095 4.742 4.640 0.012 0.000 0.237 126 D C -1.897 174.373 176.300 -0.051 0.000 1.154 126 D CA -0.407 53.567 54.000 -0.042 0.000 0.861 126 D CB 0.258 41.038 40.800 -0.035 0.000 1.146 126 D HN 0.413 nan 8.370 nan 0.000 0.518 127 P HA 0.037 nan 4.420 nan 0.000 0.271 127 P C 0.853 178.108 177.300 -0.076 0.000 1.216 127 P CA -0.241 62.805 63.100 -0.090 0.000 0.771 127 P CB 1.005 32.617 31.700 -0.146 0.000 0.864 128 L N 1.009 122.200 121.223 -0.054 0.000 2.240 128 L HA 0.028 4.375 4.340 0.012 0.000 0.211 128 L C 1.223 178.059 176.870 -0.056 0.000 1.106 128 L CA 0.969 55.783 54.840 -0.044 0.000 0.793 128 L CB -0.335 41.709 42.059 -0.025 0.000 0.927 128 L HN 0.434 nan 8.230 nan 0.000 0.446 129 N N -0.070 118.587 118.700 -0.071 0.000 2.707 129 N HA 0.123 4.870 4.740 0.012 0.000 0.235 129 N C 0.633 176.055 175.510 -0.146 0.000 1.028 129 N CA -0.054 52.946 53.050 -0.085 0.000 0.906 129 N CB 1.560 40.011 38.487 -0.061 0.000 1.131 129 N HN -0.205 nan 8.380 nan 0.000 0.509 130 V N 3.292 123.101 119.914 -0.176 0.000 2.407 130 V HA -0.250 3.877 4.120 0.012 0.000 0.248 130 V C 1.982 177.830 176.094 -0.409 0.000 1.055 130 V CA 1.782 63.890 62.300 -0.320 0.000 1.049 130 V CB -0.314 31.337 31.823 -0.287 0.000 0.662 130 V HN 0.604 nan 8.190 nan 0.000 0.455 131 Q N 0.218 119.898 119.800 -0.201 0.000 2.079 131 Q HA -0.088 4.259 4.340 0.012 0.000 0.200 131 Q C 2.390 178.336 176.000 -0.091 0.000 0.974 131 Q CA 1.827 57.577 55.803 -0.087 0.000 0.840 131 Q CB -0.537 28.198 28.738 -0.006 0.000 0.898 131 Q HN 0.650 nan 8.270 nan 0.000 0.430 132 A N 0.973 123.727 122.820 -0.109 0.000 1.902 132 A HA -0.101 4.226 4.320 0.012 0.000 0.217 132 A C 2.300 179.605 177.584 -0.465 0.000 1.181 132 A CA 1.551 53.491 52.037 -0.162 0.000 0.623 132 A CB -0.953 18.045 19.000 -0.004 0.000 0.818 132 A HN 0.388 nan 8.150 nan 0.000 0.443 133 A N -0.773 121.839 122.820 -0.346 0.000 1.902 133 A HA -0.205 4.122 4.320 0.012 0.000 0.217 133 A C 1.951 179.412 177.584 -0.205 0.000 1.181 133 A CA 1.767 53.607 52.037 -0.329 0.000 0.623 133 A CB -1.012 17.816 19.000 -0.286 0.000 0.818 133 A HN 0.763 nan 8.150 nan 0.000 0.443 134 H N -0.652 118.311 119.070 -0.178 0.000 2.353 134 H HA -0.023 4.540 4.556 0.011 0.000 0.300 134 H C 1.999 177.258 175.328 -0.116 0.000 1.090 134 H CA 1.256 57.249 56.048 -0.092 0.000 1.327 134 H CB -0.100 29.629 29.762 -0.055 0.000 1.383 134 H HN 0.378 nan 8.280 nan 0.000 0.508 135 L N 0.034 121.202 121.223 -0.091 0.000 2.093 135 L HA -0.170 4.177 4.340 0.012 0.000 0.208 135 L C 2.433 179.107 176.870 -0.326 0.000 1.085 135 L CA 0.392 55.142 54.840 -0.150 0.000 0.755 135 L CB -0.223 41.821 42.059 -0.026 0.000 0.904 135 L HN 0.232 nan 8.230 nan 0.000 0.435 136 L N -0.519 120.265 121.223 -0.730 0.000 2.046 136 L HA -0.275 4.072 4.340 0.012 0.000 0.208 136 L C 2.708 179.485 176.870 -0.153 0.000 1.077 136 L CA 1.897 56.381 54.840 -0.594 0.000 0.747 136 L CB -0.767 40.851 42.059 -0.735 0.000 0.896 136 L HN 0.340 nan 8.230 nan 0.000 0.432 137 H N -1.023 117.946 119.070 -0.169 0.000 2.470 137 H HA 0.055 4.619 4.556 0.013 0.000 0.289 137 H C 1.772 177.079 175.328 -0.035 0.000 1.033 137 H CA 1.042 57.054 56.048 -0.060 0.000 1.331 137 H CB 0.413 30.152 29.762 -0.038 0.000 1.414 137 H HN 0.454 nan 8.280 nan 0.000 0.545 138 A N 0.000 122.699 122.820 -0.202 0.000 1.903 138 A HA -0.018 4.309 4.320 0.012 0.000 0.213 138 A C 0.300 177.802 177.584 -0.138 0.000 1.185 138 A CA 1.209 53.114 52.037 -0.221 0.000 0.628 138 A CB 0.266 19.216 19.000 -0.084 0.000 0.830 138 A HN 0.442 nan 8.150 nan 0.000 0.446 139 D N -2.073 118.288 120.400 -0.065 0.000 2.445 139 D HA 0.163 4.810 4.640 0.012 0.000 0.236 139 D C 0.539 176.873 176.300 0.057 0.000 1.315 139 D CA -0.424 53.572 54.000 -0.007 0.000 0.924 139 D CB 0.341 41.148 40.800 0.011 0.000 1.447 139 D HN 0.152 nan 8.370 nan 0.000 0.532 140 R N 1.879 122.415 120.500 0.061 0.000 2.092 140 R HA -0.061 4.286 4.340 0.012 0.000 0.231 140 R C 1.303 177.696 176.300 0.156 0.000 1.119 140 R CA 1.343 57.526 56.100 0.137 0.000 0.970 140 R CB 0.193 30.571 30.300 0.131 0.000 0.864 140 R HN 0.299 nan 8.270 nan 0.000 0.440 141 V N 0.149 120.118 119.914 0.092 0.000 2.295 141 V HA -0.168 3.959 4.120 0.012 0.000 0.246 141 V C 2.406 178.537 176.094 0.061 0.000 1.049 141 V CA 2.110 64.448 62.300 0.065 0.000 1.024 141 V CB -0.938 30.909 31.823 0.040 0.000 0.648 141 V HN 0.641 nan 8.190 nan 0.000 0.447 142 G N -1.073 107.771 108.800 0.072 0.000 2.422 142 G HA2 -0.299 3.668 3.960 0.012 0.000 0.218 142 G HA3 -0.299 3.668 3.960 0.012 0.000 0.218 142 G C 1.545 176.505 174.900 0.100 0.000 1.146 142 G CA 0.896 46.037 45.100 0.070 0.000 0.769 142 G HN 0.470 nan 8.290 nan 0.000 0.547 143 F N 2.038 121.978 119.950 -0.017 0.000 2.146 143 F HA -0.015 4.520 4.527 0.013 0.000 0.298 143 F C 2.109 177.880 175.800 -0.048 0.000 1.096 143 F CA 1.599 59.581 58.000 -0.031 0.000 1.275 143 F CB -0.146 38.834 39.000 -0.034 0.000 1.008 143 F HN 0.081 nan 8.300 nan 0.000 0.480 144 D N 0.356 120.708 120.400 -0.080 0.000 2.144 144 D HA -0.139 4.508 4.640 0.012 0.000 0.199 144 D C 2.365 178.553 176.300 -0.186 0.000 0.984 144 D CA 1.465 55.353 54.000 -0.185 0.000 0.834 144 D CB -0.614 40.163 40.800 -0.039 0.000 0.955 144 D HN 0.368 nan 8.370 nan 0.000 0.465 145 A N 0.417 123.177 122.820 -0.100 0.000 1.930 145 A HA -0.083 4.244 4.320 0.012 0.000 0.217 145 A C 2.233 179.761 177.584 -0.093 0.000 1.175 145 A CA 0.778 52.771 52.037 -0.073 0.000 0.627 145 A CB -0.761 18.222 19.000 -0.027 0.000 0.815 145 A HN 0.275 nan 8.150 nan 0.000 0.443 146 L N -1.031 120.118 121.223 -0.122 0.000 2.046 146 L HA -0.161 4.186 4.340 0.012 0.000 0.208 146 L C 2.324 179.089 176.870 -0.176 0.000 1.077 146 L CA 1.201 55.971 54.840 -0.116 0.000 0.747 146 L CB -0.231 41.767 42.059 -0.101 0.000 0.896 146 L HN 0.308 nan 8.230 nan 0.000 0.432 147 L N -0.176 120.817 121.223 -0.383 0.000 2.012 147 L HA -0.226 4.121 4.340 0.012 0.000 0.210 147 L C 2.726 179.494 176.870 -0.170 0.000 1.073 147 L CA 1.777 56.375 54.840 -0.402 0.000 0.748 147 L CB -0.844 40.789 42.059 -0.710 0.000 0.891 147 L HN 0.205 nan 8.230 nan 0.000 0.431 148 R N -0.867 119.539 120.500 -0.156 0.000 2.091 148 R HA -0.212 4.135 4.340 0.012 0.000 0.238 148 R C 2.203 178.499 176.300 -0.007 0.000 1.136 148 R CA 1.611 57.669 56.100 -0.069 0.000 0.959 148 R CB -0.323 29.939 30.300 -0.064 0.000 0.856 148 R HN 0.491 nan 8.270 nan 0.000 0.437 149 E N -0.083 120.118 120.200 0.002 0.000 2.047 149 E HA -0.222 4.135 4.350 0.012 0.000 0.191 149 E C 2.073 178.723 176.600 0.083 0.000 0.987 149 E CA 0.922 57.340 56.400 0.029 0.000 0.799 149 E CB -0.073 29.643 29.700 0.026 0.000 0.752 149 E HN 0.380 nan 8.360 nan 0.000 0.449 150 H N 0.186 119.279 119.070 0.038 0.000 2.352 150 H HA -0.111 4.452 4.556 0.013 0.000 0.299 150 H C 2.083 177.529 175.328 0.196 0.000 1.097 150 H CA 1.732 57.868 56.048 0.147 0.000 1.311 150 H CB 0.051 29.863 29.762 0.082 0.000 1.377 150 H HN 0.108 nan 8.280 nan 0.000 0.504 151 V N 1.054 121.122 119.914 0.256 0.000 2.343 151 V HA -0.244 3.883 4.120 0.012 0.000 0.247 151 V C 2.939 179.044 176.094 0.019 0.000 1.051 151 V CA 1.921 64.337 62.300 0.192 0.000 1.036 151 V CB -0.713 31.233 31.823 0.205 0.000 0.654 151 V HN 0.614 nan 8.190 nan 0.000 0.451 152 S N -1.220 114.482 115.700 0.002 0.000 2.423 152 S HA -0.212 4.265 4.470 0.012 0.000 0.231 152 S C 1.979 176.530 174.600 -0.082 0.000 1.014 152 S CA 2.025 60.200 58.200 -0.043 0.000 0.965 152 S CB -0.401 62.780 63.200 -0.031 0.000 0.785 152 S HN 0.581 nan 8.310 nan 0.000 0.495 153 T N -0.248 114.244 114.554 -0.104 0.000 3.033 153 T HA 0.151 4.508 4.350 0.012 0.000 0.248 153 T C 1.396 175.911 174.700 -0.308 0.000 1.040 153 T CA 0.708 62.679 62.100 -0.214 0.000 1.133 153 T CB -0.268 68.438 68.868 -0.270 0.000 0.895 153 T HN 0.663 nan 8.240 nan 0.000 0.465 154 H N -0.072 118.883 119.070 -0.192 0.000 2.582 154 H HA 0.586 5.149 4.556 0.012 0.000 0.269 154 H C 1.284 176.523 175.328 -0.148 0.000 0.962 154 H CA 0.647 56.597 56.048 -0.163 0.000 1.230 154 H CB 0.410 30.032 29.762 -0.233 0.000 1.445 154 H HN 0.338 nan 8.280 nan 0.000 0.528 155 A N 1.190 123.928 122.820 -0.137 0.000 3.106 155 A HA 0.222 4.549 4.320 0.012 0.000 0.306 155 A C 0.455 177.822 177.584 -0.363 0.000 1.192 155 A CA -0.435 51.322 52.037 -0.467 0.000 0.994 155 A CB -0.831 17.590 19.000 -0.965 0.000 1.107 155 A HN 0.306 nan 8.150 nan 0.000 0.585 156 T N -2.406 112.022 114.554 -0.209 0.000 2.882 156 T HA 0.384 4.741 4.350 0.012 0.000 0.287 156 T C -1.382 173.241 174.700 -0.128 0.000 1.014 156 T CA -1.476 60.534 62.100 -0.150 0.000 1.049 156 T CB 1.085 69.887 68.868 -0.109 0.000 1.001 156 T HN 0.096 nan 8.240 nan 0.000 0.525 157 P HA -0.198 nan 4.420 nan 0.000 0.217 157 P C 1.483 178.756 177.300 -0.045 0.000 1.148 157 P CA 1.170 64.239 63.100 -0.051 0.000 0.828 157 P CB 0.154 31.836 31.700 -0.030 0.000 0.783 158 Q N 0.381 120.149 119.800 -0.054 0.000 2.046 158 Q HA -0.146 4.201 4.340 0.012 0.000 0.200 158 Q C 2.219 178.185 176.000 -0.056 0.000 0.975 158 Q CA 1.454 57.225 55.803 -0.053 0.000 0.836 158 Q CB -0.170 28.536 28.738 -0.053 0.000 0.896 158 Q HN 0.169 nan 8.270 nan 0.000 0.428 159 K N -0.180 120.185 120.400 -0.059 0.000 2.147 159 K HA -0.116 4.211 4.320 0.012 0.000 0.205 159 K C 2.007 178.596 176.600 -0.017 0.000 1.049 159 K CA 0.922 57.184 56.287 -0.041 0.000 0.936 159 K CB -0.079 32.396 32.500 -0.042 0.000 0.722 159 K HN 0.230 nan 8.250 nan 0.000 0.446 160 A N 1.339 124.145 122.820 -0.024 0.000 1.873 160 A HA -0.151 4.176 4.320 0.012 0.000 0.215 160 A C 2.086 179.653 177.584 -0.028 0.000 1.186 160 A CA 1.045 53.094 52.037 0.021 0.000 0.616 160 A CB -0.496 18.529 19.000 0.041 0.000 0.823 160 A HN 0.178 nan 8.150 nan 0.000 0.442 161 L N 0.889 122.069 121.223 -0.071 0.000 2.017 161 L HA -0.191 4.156 4.340 0.012 0.000 0.208 161 L C 2.524 179.294 176.870 -0.167 0.000 1.073 161 L CA 2.596 57.344 54.840 -0.153 0.000 0.745 161 L CB -0.590 41.397 42.059 -0.119 0.000 0.894 161 L HN 0.699 nan 8.230 nan 0.000 0.432 162 E N -1.620 118.514 120.200 -0.109 0.000 2.478 162 E HA -0.127 4.230 4.350 0.012 0.000 0.198 162 E C 1.703 178.241 176.600 -0.104 0.000 1.046 162 E CA 0.907 57.243 56.400 -0.106 0.000 0.870 162 E CB -0.408 29.248 29.700 -0.073 0.000 0.818 162 E HN 0.591 nan 8.360 nan 0.000 0.527 163 S N 0.764 116.413 115.700 -0.084 0.000 2.562 163 S HA 0.077 4.554 4.470 0.012 0.000 0.221 163 S C 0.953 175.458 174.600 -0.159 0.000 0.975 163 S CA -0.404 57.763 58.200 -0.055 0.000 0.918 163 S CB -0.555 62.673 63.200 0.046 0.000 0.772 163 S HN 0.181 nan 8.310 nan 0.000 0.531 164 I N 3.131 123.524 120.570 -0.295 0.000 2.556 164 I HA 0.242 4.420 4.170 0.012 0.000 0.284 164 I C -2.352 173.479 176.117 -0.477 0.000 1.114 164 I CA -2.418 58.530 61.300 -0.588 0.000 1.418 164 I CB 0.329 37.947 38.000 -0.638 0.000 1.394 164 I HN -0.020 nan 8.210 nan 0.000 0.552 165 P HA -0.092 nan 4.420 nan 0.000 0.263 165 P C 0.665 177.792 177.300 -0.287 0.000 1.175 165 P CA 0.241 63.159 63.100 -0.303 0.000 0.761 165 P CB 0.517 32.099 31.700 -0.198 0.000 0.794 166 E N 3.465 123.540 120.200 -0.209 0.000 2.147 166 E HA -0.301 4.056 4.350 0.012 0.000 0.199 166 E C 1.658 178.112 176.600 -0.244 0.000 1.005 166 E CA 1.615 57.899 56.400 -0.193 0.000 0.810 166 E CB -0.283 29.332 29.700 -0.141 0.000 0.736 166 E HN 0.518 nan 8.360 nan 0.000 0.460 167 A N -0.442 122.168 122.820 -0.350 0.000 2.067 167 A HA -0.132 4.195 4.320 0.012 0.000 0.219 167 A C 0.922 178.092 177.584 -0.691 0.000 1.158 167 A CA 1.080 52.782 52.037 -0.558 0.000 0.661 167 A CB -0.255 18.295 19.000 -0.751 0.000 0.801 167 A HN 0.428 nan 8.150 nan 0.000 0.452 168 Y N -1.550 118.661 120.300 -0.149 0.000 2.588 168 Y HA 0.326 4.883 4.550 0.012 0.000 0.247 168 Y C 0.792 176.586 175.900 -0.176 0.000 1.157 168 Y CA -0.776 57.250 58.100 -0.123 0.000 1.215 168 Y CB 0.150 38.533 38.460 -0.129 0.000 1.245 168 Y HN 0.133 nan 8.280 nan 0.000 0.534 169 R N 3.240 123.656 120.500 -0.140 0.000 2.298 169 R HA 0.233 4.580 4.340 0.012 0.000 0.310 169 R C -2.121 174.130 176.300 -0.081 0.000 1.068 169 R CA -1.503 54.491 56.100 -0.176 0.000 0.957 169 R CB 0.363 30.538 30.300 -0.208 0.000 1.003 169 R HN 0.049 nan 8.270 nan 0.000 0.454 170 P HA 0.000 nan 4.420 nan 0.000 0.216 170 P CA 0.000 63.112 63.100 0.019 0.000 0.800 170 P CB 0.000 31.757 31.700 0.095 0.000 0.726