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 1q90_1_D DATA FIRST_RESID 4 DATA SEQUENCE TKKPDLSDPV LKAKLAKGMG HNTYGEPAWP NDLLYMFPVV ILGTFACVIG DATA SEQUENCE LSVLDPAAMG EPANPFATPL EILPEWYFYP VFQILRVVPN KLLGVLLMAA DATA SEQUENCE VPAGLITVPF IESINKFQNP YRRPIATILF LLGTLVAVWL GIGSTFPIDI DATA SEQUENCE SLTLGL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.734 174.700 0.057 0.000 1.109 4 T CA 0.000 62.131 62.100 0.051 0.000 1.349 4 T CB 0.000 68.896 68.868 0.047 0.000 0.612 5 K N 1.496 121.941 120.400 0.076 0.000 2.589 5 K HA 0.261 4.581 4.320 0.000 0.000 0.298 5 K C -1.488 175.176 176.600 0.107 0.000 1.136 5 K CA -0.582 55.753 56.287 0.080 0.000 1.020 5 K CB 0.821 33.373 32.500 0.087 0.000 1.345 5 K HN 0.520 nan 8.250 nan 0.000 0.478 6 K N 3.694 124.129 120.400 0.059 0.000 2.154 6 K HA 0.318 4.638 4.320 0.000 0.000 0.264 6 K C -2.165 174.423 176.600 -0.020 0.000 1.008 6 K CA -1.755 54.542 56.287 0.017 0.000 0.937 6 K CB 0.580 33.072 32.500 -0.012 0.000 1.002 6 K HN 0.426 nan 8.250 nan 0.000 0.469 7 P HA 0.010 nan 4.420 nan 0.000 0.276 7 P C -1.091 176.137 177.300 -0.120 0.000 1.230 7 P CA -0.104 62.868 63.100 -0.213 0.000 0.776 7 P CB 0.644 31.973 31.700 -0.619 0.000 0.888 8 D N 2.902 123.265 120.400 -0.061 0.000 2.468 8 D HA 0.105 4.745 4.640 0.000 0.000 0.218 8 D C 1.046 177.316 176.300 -0.050 0.000 1.155 8 D CA -0.278 53.695 54.000 -0.044 0.000 0.924 8 D CB -0.267 40.522 40.800 -0.019 0.000 1.029 8 D HN 0.216 nan 8.370 nan 0.000 0.515 9 L N 2.233 123.419 121.223 -0.061 0.000 2.700 9 L HA -0.032 4.309 4.340 0.000 0.000 0.240 9 L C 1.516 178.366 176.870 -0.034 0.000 1.162 9 L CA 0.231 55.039 54.840 -0.053 0.000 0.874 9 L CB -0.300 41.726 42.059 -0.055 0.000 1.001 9 L HN 0.333 nan 8.230 nan 0.000 0.447 10 S N -1.768 113.916 115.700 -0.027 0.000 2.441 10 S HA -0.035 4.435 4.470 0.000 0.000 0.224 10 S C 0.763 175.353 174.600 -0.016 0.000 1.043 10 S CA -0.141 58.048 58.200 -0.019 0.000 0.948 10 S CB 0.022 63.213 63.200 -0.015 0.000 0.810 10 S HN 0.400 nan 8.310 nan 0.000 0.504 11 D N 2.421 122.811 120.400 -0.017 0.000 2.450 11 D HA 0.068 4.708 4.640 0.000 0.000 0.247 11 D C -1.974 174.317 176.300 -0.015 0.000 1.162 11 D CA -1.603 52.389 54.000 -0.013 0.000 0.879 11 D CB 1.263 42.057 40.800 -0.010 0.000 1.163 11 D HN 0.013 nan 8.370 nan 0.000 0.472 12 P HA -0.103 nan 4.420 nan 0.000 0.217 12 P C 1.604 178.896 177.300 -0.013 0.000 1.151 12 P CA 0.338 63.430 63.100 -0.012 0.000 0.828 12 P CB 0.318 32.013 31.700 -0.010 0.000 0.788 13 V N 0.063 119.970 119.914 -0.011 0.000 2.252 13 V HA -0.246 3.874 4.120 0.000 0.000 0.249 13 V C 2.366 178.451 176.094 -0.015 0.000 1.056 13 V CA 1.873 64.167 62.300 -0.011 0.000 1.022 13 V CB -1.404 30.415 31.823 -0.007 0.000 0.641 13 V HN 0.071 nan 8.190 nan 0.000 0.445 14 L N 0.184 121.398 121.223 -0.015 0.000 1.994 14 L HA -0.141 4.199 4.340 0.000 0.000 0.208 14 L C 2.411 179.260 176.870 -0.035 0.000 1.071 14 L CA 1.951 56.778 54.840 -0.021 0.000 0.745 14 L CB -0.986 41.063 42.059 -0.017 0.000 0.892 14 L HN 0.224 nan 8.230 nan 0.000 0.431 15 K N -0.370 120.012 120.400 -0.031 0.000 2.059 15 K HA -0.233 4.087 4.320 0.000 0.000 0.212 15 K C 2.083 178.667 176.600 -0.028 0.000 1.050 15 K CA 1.732 58.001 56.287 -0.031 0.000 0.927 15 K CB -0.583 31.903 32.500 -0.024 0.000 0.714 15 K HN 0.519 nan 8.250 nan 0.000 0.447 16 A N 1.913 124.720 122.820 -0.023 0.000 1.884 16 A HA -0.294 4.026 4.320 0.000 0.000 0.219 16 A C 1.989 179.559 177.584 -0.024 0.000 1.197 16 A CA 2.130 54.156 52.037 -0.019 0.000 0.637 16 A CB -0.498 18.492 19.000 -0.015 0.000 0.827 16 A HN 0.269 nan 8.150 nan 0.000 0.450 17 K N -1.030 119.351 120.400 -0.032 0.000 2.002 17 K HA -0.094 4.226 4.320 0.000 0.000 0.209 17 K C 1.799 178.363 176.600 -0.060 0.000 1.048 17 K CA 1.313 57.575 56.287 -0.042 0.000 0.930 17 K CB -0.427 32.043 32.500 -0.049 0.000 0.714 17 K HN 0.281 nan 8.250 nan 0.000 0.438 18 L N 1.158 122.331 121.223 -0.082 0.000 2.089 18 L HA -0.246 4.094 4.340 0.000 0.000 0.213 18 L C 2.367 179.221 176.870 -0.028 0.000 1.079 18 L CA 1.856 56.641 54.840 -0.091 0.000 0.758 18 L CB -1.234 40.782 42.059 -0.073 0.000 0.891 18 L HN 0.220 nan 8.230 nan 0.000 0.433 19 A N -1.102 121.705 122.820 -0.023 0.000 1.902 19 A HA -0.169 4.151 4.320 0.000 0.000 0.217 19 A C 2.077 179.656 177.584 -0.007 0.000 1.181 19 A CA 1.387 53.417 52.037 -0.012 0.000 0.623 19 A CB -0.295 18.696 19.000 -0.014 0.000 0.818 19 A HN 0.285 nan 8.150 nan 0.000 0.443 20 K N -1.136 119.259 120.400 -0.009 0.000 2.487 20 K HA 0.167 4.487 4.320 0.000 0.000 0.192 20 K C 1.004 177.610 176.600 0.011 0.000 1.027 20 K CA 0.709 56.994 56.287 -0.003 0.000 1.054 20 K CB -0.413 32.084 32.500 -0.006 0.000 0.824 20 K HN 0.919 nan 8.250 nan 0.000 0.510 21 G N 1.392 110.207 108.800 0.026 0.000 2.165 21 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 21 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 21 G C -0.042 174.927 174.900 0.114 0.000 1.035 21 G CA 0.256 45.410 45.100 0.090 0.000 0.744 21 G HN 0.247 nan 8.290 nan 0.000 0.501 22 M N -1.757 117.844 119.600 0.002 0.000 2.791 22 M HA 0.681 5.161 4.480 0.000 0.000 0.286 22 M C 1.374 177.576 176.300 -0.164 0.000 1.238 22 M CA 0.097 55.386 55.300 -0.019 0.000 0.762 22 M CB 1.964 34.564 32.600 -0.000 0.000 1.758 22 M HN 1.211 nan 8.290 nan 0.000 0.447 23 G N -0.582 108.165 108.800 -0.087 0.000 2.176 23 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 23 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 23 G C 0.522 175.385 174.900 -0.061 0.000 0.979 23 G CA 0.229 45.285 45.100 -0.073 0.000 0.641 23 G HN 0.821 nan 8.290 nan 0.000 0.530 24 H N 0.822 119.915 119.070 0.038 0.000 2.545 24 H HA -0.028 4.528 4.556 0.000 0.000 0.282 24 H C 2.172 177.259 175.328 -0.403 0.000 1.020 24 H CA 1.363 57.339 56.048 -0.120 0.000 1.243 24 H CB -0.078 29.656 29.762 -0.047 0.000 1.377 24 H HN 0.899 nan 8.280 nan 0.000 0.581 25 N N 0.264 118.899 118.700 -0.109 0.000 2.276 25 N HA -0.047 4.693 4.740 0.000 0.000 0.212 25 N C 0.753 176.194 175.510 -0.115 0.000 1.127 25 N CA 0.452 53.424 53.050 -0.129 0.000 0.834 25 N CB 0.239 38.697 38.487 -0.048 0.000 1.014 25 N HN 0.052 nan 8.380 nan 0.000 0.491 26 T N -3.005 111.486 114.554 -0.104 0.000 3.054 26 T HA 0.118 4.468 4.350 0.000 0.000 0.255 26 T C -0.088 174.670 174.700 0.096 0.000 1.035 26 T CA -0.451 61.656 62.100 0.011 0.000 0.941 26 T CB -0.470 68.438 68.868 0.066 0.000 1.026 26 T HN 0.394 nan 8.240 nan 0.000 0.533 27 Y N -1.540 118.777 120.300 0.030 0.000 2.615 27 Y HA 0.806 5.356 4.550 0.000 0.000 0.341 27 Y C 0.450 176.374 175.900 0.041 0.000 1.089 27 Y CA -0.942 57.177 58.100 0.031 0.000 1.049 27 Y CB 1.185 39.663 38.460 0.030 0.000 1.296 27 Y HN 0.329 nan 8.280 nan 0.000 0.470 28 G N 1.054 109.982 108.800 0.213 0.000 2.358 28 G HA2 0.068 4.028 3.960 0.000 0.000 0.198 28 G HA3 0.068 4.028 3.960 0.000 0.000 0.198 28 G C -1.400 173.543 174.900 0.071 0.000 1.220 28 G CA -0.547 44.625 45.100 0.120 0.000 1.187 28 G HN 0.704 nan 8.290 nan 0.000 0.544 29 E N 2.050 122.274 120.200 0.039 0.000 2.242 29 E HA 0.565 4.915 4.350 0.000 0.000 0.275 29 E C -1.886 174.728 176.600 0.023 0.000 1.002 29 E CA -1.466 54.954 56.400 0.034 0.000 0.841 29 E CB 0.848 30.567 29.700 0.031 0.000 1.109 29 E HN 0.524 nan 8.360 nan 0.000 0.394 30 P HA 0.036 nan 4.420 nan 0.000 0.266 30 P C -0.110 177.202 177.300 0.020 0.000 1.195 30 P CA 0.039 63.157 63.100 0.030 0.000 0.768 30 P CB 0.815 32.539 31.700 0.040 0.000 0.838 31 A N 3.174 126.012 122.820 0.031 0.000 2.021 31 A HA 0.017 4.337 4.320 0.000 0.000 0.216 31 A C 0.641 178.232 177.584 0.012 0.000 1.163 31 A CA 0.354 52.400 52.037 0.015 0.000 0.676 31 A CB -0.268 18.743 19.000 0.019 0.000 0.818 31 A HN 0.732 nan 8.150 nan 0.000 0.453 32 W N 0.950 122.160 121.300 -0.150 0.000 2.702 32 W HA 0.466 5.126 4.660 0.000 0.000 0.331 32 W C -2.592 173.826 176.519 -0.169 0.000 1.049 32 W CA -1.853 55.373 57.345 -0.199 0.000 1.230 32 W CB 2.043 31.392 29.460 -0.185 0.000 1.408 32 W HN 0.031 nan 8.180 nan 0.000 0.492 33 P HA -0.044 nan 4.420 nan 0.000 0.251 33 P C 1.000 177.721 177.300 -0.964 0.000 1.223 33 P CA 0.597 62.781 63.100 -1.527 0.000 0.796 33 P CB 0.492 31.213 31.700 -1.632 0.000 1.068 34 N N 1.112 119.552 118.700 -0.434 0.000 2.103 34 N HA -0.206 4.534 4.740 0.000 0.000 0.200 34 N C 1.145 176.584 175.510 -0.118 0.000 1.016 34 N CA 1.994 54.952 53.050 -0.153 0.000 0.890 34 N CB -0.346 38.110 38.487 -0.052 0.000 1.075 34 N HN 0.281 nan 8.380 nan 0.000 0.506 35 D N 0.352 120.661 120.400 -0.151 0.000 2.468 35 D HA 0.129 4.769 4.640 0.000 0.000 0.243 35 D C 2.419 178.554 176.300 -0.275 0.000 0.994 35 D CA 0.023 53.986 54.000 -0.061 0.000 0.932 35 D CB -0.288 40.547 40.800 0.058 0.000 1.078 35 D HN 0.084 nan 8.370 nan 0.000 0.473 36 L N 0.766 121.636 121.223 -0.587 0.000 1.976 36 L HA -0.232 4.108 4.340 0.000 0.000 0.223 36 L C 2.598 179.064 176.870 -0.674 0.000 1.081 36 L CA 1.249 55.523 54.840 -0.944 0.000 0.784 36 L CB -0.591 41.242 42.059 -0.377 0.000 0.896 36 L HN 0.098 nan 8.230 nan 0.000 0.438 37 L N -1.679 119.007 121.223 -0.896 0.000 2.109 37 L HA -0.173 4.167 4.340 0.000 0.000 0.207 37 L C 2.121 178.750 176.870 -0.401 0.000 1.086 37 L CA 1.644 55.966 54.840 -0.863 0.000 0.760 37 L CB -0.412 40.711 42.059 -1.561 0.000 0.910 37 L HN 0.154 nan 8.230 nan 0.000 0.437 38 Y N -2.827 117.302 120.300 -0.285 0.000 2.266 38 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 38 Y C 2.337 178.206 175.900 -0.051 0.000 1.127 38 Y CA -0.008 58.000 58.100 -0.152 0.000 1.140 38 Y CB -0.110 38.257 38.460 -0.154 0.000 1.071 38 Y HN 0.036 nan 8.280 nan 0.000 0.525 39 M N -0.507 119.192 119.600 0.166 0.000 2.123 39 M HA -0.129 4.351 4.480 0.000 0.000 0.263 39 M C 1.968 178.404 176.300 0.226 0.000 1.069 39 M CA 1.313 56.717 55.300 0.173 0.000 1.133 39 M CB -1.475 31.232 32.600 0.179 0.000 1.356 39 M HN 0.213 nan 8.290 nan 0.000 0.415 40 F N 0.578 120.505 119.950 -0.038 0.000 2.063 40 F HA -0.191 4.336 4.527 0.000 0.000 0.298 40 F C -0.273 175.485 175.800 -0.069 0.000 1.105 40 F CA 1.813 59.784 58.000 -0.047 0.000 1.215 40 F CB -2.734 36.242 39.000 -0.039 0.000 0.972 40 F HN 0.170 nan 8.300 nan 0.000 0.483 41 P HA -0.137 nan 4.420 nan 0.000 0.215 41 P C 2.103 179.382 177.300 -0.037 0.000 1.153 41 P CA 1.561 64.670 63.100 0.015 0.000 0.853 41 P CB -0.033 31.686 31.700 0.031 0.000 0.788 42 V N -0.335 119.580 119.914 0.002 0.000 2.252 42 V HA -0.235 3.885 4.120 0.000 0.000 0.249 42 V C 2.458 178.520 176.094 -0.054 0.000 1.056 42 V CA 2.001 64.289 62.300 -0.020 0.000 1.022 42 V CB -1.355 30.469 31.823 0.002 0.000 0.641 42 V HN -0.028 nan 8.190 nan 0.000 0.445 43 V N -0.219 119.657 119.914 -0.063 0.000 2.295 43 V HA -0.257 3.863 4.120 0.000 0.000 0.246 43 V C 2.187 178.191 176.094 -0.150 0.000 1.049 43 V CA 2.264 64.502 62.300 -0.104 0.000 1.024 43 V CB -0.541 31.192 31.823 -0.150 0.000 0.648 43 V HN 0.446 nan 8.190 nan 0.000 0.447 44 I N -0.497 119.949 120.570 -0.208 0.000 2.208 44 I HA -0.268 3.902 4.170 0.000 0.000 0.245 44 I C 2.314 178.121 176.117 -0.516 0.000 1.097 44 I CA 1.582 62.658 61.300 -0.374 0.000 1.363 44 I CB -0.317 37.436 38.000 -0.411 0.000 1.051 44 I HN 0.260 nan 8.210 nan 0.000 0.413 45 L N 0.213 121.244 121.223 -0.321 0.000 2.056 45 L HA -0.097 4.243 4.340 0.000 0.000 0.207 45 L C 2.727 179.563 176.870 -0.056 0.000 1.078 45 L CA 1.520 56.240 54.840 -0.199 0.000 0.749 45 L CB -1.146 40.856 42.059 -0.094 0.000 0.901 45 L HN 0.296 nan 8.230 nan 0.000 0.433 46 G N -0.661 108.106 108.800 -0.054 0.000 2.476 46 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 46 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 46 G C 1.570 176.485 174.900 0.024 0.000 1.164 46 G CA 1.488 46.581 45.100 -0.011 0.000 0.768 46 G HN 0.281 nan 8.290 nan 0.000 0.560 47 T N 0.789 115.348 114.554 0.009 0.000 2.684 47 T HA -0.102 4.248 4.350 0.000 0.000 0.267 47 T C 2.067 176.910 174.700 0.238 0.000 1.036 47 T CA 1.145 63.295 62.100 0.084 0.000 1.148 47 T CB -0.394 68.510 68.868 0.060 0.000 0.863 47 T HN 0.355 nan 8.240 nan 0.000 0.436 48 F N 1.233 121.179 119.950 -0.007 0.000 2.095 48 F HA -0.138 4.389 4.527 0.000 0.000 0.298 48 F C 2.869 178.666 175.800 -0.004 0.000 1.104 48 F CA 0.449 58.447 58.000 -0.003 0.000 1.232 48 F CB -0.394 38.607 39.000 0.002 0.000 0.987 48 F HN 0.175 nan 8.300 nan 0.000 0.475 49 A N -0.082 122.858 122.820 0.200 0.000 1.849 49 A HA -0.275 4.045 4.320 0.000 0.000 0.217 49 A C 2.238 179.862 177.584 0.066 0.000 1.202 49 A CA 1.985 54.083 52.037 0.101 0.000 0.629 49 A CB -1.547 17.493 19.000 0.066 0.000 0.834 49 A HN 0.512 nan 8.150 nan 0.000 0.447 50 C N -1.384 117.951 119.300 0.059 0.000 2.385 50 C HA -0.120 4.340 4.460 0.000 0.000 0.275 50 C C 2.774 177.781 174.990 0.028 0.000 1.207 50 C CA 1.263 60.302 59.018 0.034 0.000 1.760 50 C CB -1.446 26.311 27.740 0.028 0.000 2.051 50 C HN 0.468 nan 8.230 nan 0.000 0.467 51 V N 0.740 120.680 119.914 0.043 0.000 2.323 51 V HA -0.175 3.945 4.120 0.000 0.000 0.244 51 V C 2.138 178.229 176.094 -0.004 0.000 1.041 51 V CA 2.064 64.374 62.300 0.017 0.000 1.025 51 V CB -0.478 31.356 31.823 0.017 0.000 0.656 51 V HN 0.530 nan 8.190 nan 0.000 0.451 52 I N 0.509 121.076 120.570 -0.005 0.000 2.361 52 I HA -0.146 4.024 4.170 0.000 0.000 0.251 52 I C 2.514 178.628 176.117 -0.006 0.000 1.133 52 I CA 1.399 62.687 61.300 -0.019 0.000 1.413 52 I CB -1.016 36.973 38.000 -0.018 0.000 1.073 52 I HN 0.409 nan 8.210 nan 0.000 0.424 53 G N 1.721 110.524 108.800 0.005 0.000 2.639 53 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 53 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 53 G C 1.621 176.519 174.900 -0.004 0.000 1.267 53 G CA 0.762 45.864 45.100 0.003 0.000 0.801 53 G HN 0.256 nan 8.290 nan 0.000 0.592 54 L N 0.585 121.804 121.223 -0.006 0.000 2.034 54 L HA -0.206 4.134 4.340 0.000 0.000 0.217 54 L C 3.267 180.131 176.870 -0.011 0.000 1.077 54 L CA 1.673 56.507 54.840 -0.011 0.000 0.769 54 L CB -0.501 41.550 42.059 -0.013 0.000 0.890 54 L HN 0.213 nan 8.230 nan 0.000 0.435 55 S N -0.824 114.868 115.700 -0.013 0.000 2.359 55 S HA -0.174 4.296 4.470 0.000 0.000 0.224 55 S C 1.970 176.563 174.600 -0.013 0.000 1.035 55 S CA 1.508 59.699 58.200 -0.015 0.000 1.018 55 S CB -0.291 62.895 63.200 -0.023 0.000 0.876 55 S HN 0.193 nan 8.310 nan 0.000 0.448 56 V N 2.227 122.134 119.914 -0.012 0.000 2.244 56 V HA -0.143 3.977 4.120 0.000 0.000 0.244 56 V C 2.230 178.320 176.094 -0.008 0.000 1.042 56 V CA 1.609 63.903 62.300 -0.010 0.000 1.006 56 V CB -0.833 30.986 31.823 -0.008 0.000 0.641 56 V HN 0.414 nan 8.190 nan 0.000 0.446 57 L N -0.233 120.985 121.223 -0.008 0.000 2.042 57 L HA -0.119 4.221 4.340 0.000 0.000 0.210 57 L C 1.260 178.125 176.870 -0.009 0.000 1.076 57 L CA 1.592 56.428 54.840 -0.008 0.000 0.749 57 L CB -0.269 41.785 42.059 -0.008 0.000 0.893 57 L HN 0.395 nan 8.230 nan 0.000 0.432 58 D N -0.331 120.064 120.400 -0.009 0.000 2.434 58 D HA 0.263 4.903 4.640 0.000 0.000 0.275 58 D C -2.339 173.957 176.300 -0.008 0.000 1.172 58 D CA -1.689 52.306 54.000 -0.009 0.000 0.916 58 D CB 1.161 41.954 40.800 -0.012 0.000 1.041 58 D HN -0.061 nan 8.370 nan 0.000 0.501 59 P HA 0.185 nan 4.420 nan 0.000 0.271 59 P C -0.663 176.635 177.300 -0.003 0.000 1.244 59 P CA -0.405 62.692 63.100 -0.006 0.000 0.793 59 P CB 0.646 32.343 31.700 -0.005 0.000 0.984 60 A N 0.557 123.376 122.820 -0.001 0.000 2.322 60 A HA 0.592 4.912 4.320 0.000 0.000 0.269 60 A C 0.003 177.589 177.584 0.002 0.000 1.094 60 A CA 0.011 52.050 52.037 0.003 0.000 0.807 60 A CB -0.197 18.805 19.000 0.004 0.000 1.047 60 A HN 0.545 nan 8.150 nan 0.000 0.487 61 A N 2.281 125.104 122.820 0.005 0.000 2.330 61 A HA 0.749 5.069 4.320 0.000 0.000 0.329 61 A C -0.051 177.536 177.584 0.005 0.000 1.135 61 A CA -0.671 51.368 52.037 0.004 0.000 0.817 61 A CB 0.706 19.708 19.000 0.004 0.000 1.269 61 A HN 0.770 nan 8.150 nan 0.000 0.469 62 M N 1.304 120.907 119.600 0.004 0.000 2.367 62 M HA 0.375 4.855 4.480 0.000 0.000 0.339 62 M C 0.954 177.258 176.300 0.006 0.000 1.177 62 M CA -0.101 55.202 55.300 0.005 0.000 1.068 62 M CB 1.104 33.706 32.600 0.004 0.000 1.602 62 M HN 0.917 nan 8.290 nan 0.000 0.457 63 G N 1.895 110.699 108.800 0.007 0.000 2.829 63 G HA2 0.449 4.409 3.960 0.000 0.000 0.173 63 G HA3 0.449 4.409 3.960 0.000 0.000 0.173 63 G C -0.649 174.256 174.900 0.007 0.000 1.476 63 G CA -0.347 44.757 45.100 0.007 0.000 1.072 63 G HN 0.688 nan 8.290 nan 0.000 0.577 64 E N -0.072 120.133 120.200 0.009 0.000 2.244 64 E HA 0.414 4.764 4.350 0.000 0.000 0.266 64 E C -2.472 174.135 176.600 0.012 0.000 0.914 64 E CA -1.440 54.966 56.400 0.009 0.000 0.794 64 E CB 1.568 31.274 29.700 0.010 0.000 1.210 64 E HN 0.158 nan 8.360 nan 0.000 0.414 65 P HA 0.089 nan 4.420 nan 0.000 0.269 65 P C -1.049 176.264 177.300 0.021 0.000 1.215 65 P CA -0.201 62.908 63.100 0.015 0.000 0.780 65 P CB 0.444 32.152 31.700 0.014 0.000 0.898 66 A N 2.371 125.205 122.820 0.023 0.000 2.540 66 A HA 0.125 4.445 4.320 0.000 0.000 0.239 66 A C 0.438 178.048 177.584 0.042 0.000 1.061 66 A CA 0.223 52.278 52.037 0.030 0.000 0.758 66 A CB -0.503 18.514 19.000 0.028 0.000 0.991 66 A HN 0.580 nan 8.150 nan 0.000 0.502 67 N N 3.218 121.950 118.700 0.053 0.000 2.682 67 N HA 0.276 5.016 4.740 0.000 0.000 0.252 67 N C -1.927 173.649 175.510 0.110 0.000 1.081 67 N CA -2.010 51.090 53.050 0.083 0.000 0.844 67 N CB 1.380 39.912 38.487 0.075 0.000 1.167 67 N HN 0.327 nan 8.380 nan 0.000 0.523 68 P HA -0.068 nan 4.420 nan 0.000 0.234 68 P C 0.235 177.569 177.300 0.057 0.000 1.162 68 P CA 0.728 63.886 63.100 0.097 0.000 0.759 68 P CB -0.038 31.731 31.700 0.115 0.000 0.813 69 F N 0.017 119.969 119.950 0.002 0.000 2.639 69 F HA 0.488 5.015 4.527 -0.000 0.000 0.302 69 F C 0.874 176.675 175.800 0.002 0.000 1.097 69 F CA -0.213 57.788 58.000 0.002 0.000 1.294 69 F CB 0.545 39.546 39.000 0.002 0.000 1.027 69 F HN -0.128 nan 8.300 nan 0.000 0.550 70 A N -0.122 122.766 122.820 0.114 0.000 2.485 70 A HA 0.574 4.894 4.320 0.000 0.000 0.285 70 A C -0.525 177.080 177.584 0.036 0.000 1.045 70 A CA -0.486 51.593 52.037 0.070 0.000 0.792 70 A CB 0.248 19.297 19.000 0.080 0.000 1.307 70 A HN -0.050 nan 8.150 nan 0.000 0.406 71 T N 4.340 118.904 114.554 0.017 0.000 2.767 71 T HA 0.528 4.878 4.350 0.000 0.000 0.288 71 T C -2.366 172.341 174.700 0.012 0.000 0.963 71 T CA -0.677 61.429 62.100 0.009 0.000 1.019 71 T CB 0.701 69.569 68.868 0.000 0.000 0.923 71 T HN 0.492 nan 8.240 nan 0.000 0.468 72 P HA 0.074 nan 4.420 nan 0.000 0.261 72 P C 0.920 178.224 177.300 0.006 0.000 1.173 72 P CA -0.021 63.083 63.100 0.007 0.000 0.760 72 P CB 0.467 32.168 31.700 0.001 0.000 0.783 73 L N 1.785 123.012 121.223 0.007 0.000 1.989 73 L HA -0.160 4.180 4.340 0.000 0.000 0.211 73 L C 0.858 177.732 176.870 0.007 0.000 1.071 73 L CA 1.602 56.447 54.840 0.008 0.000 0.749 73 L CB -0.381 41.682 42.059 0.006 0.000 0.890 73 L HN 0.471 nan 8.230 nan 0.000 0.431 74 E N 0.575 120.774 120.200 -0.001 0.000 2.028 74 E HA 0.278 4.628 4.350 0.000 0.000 0.266 74 E C -0.882 175.705 176.600 -0.021 0.000 0.962 74 E CA -0.289 56.106 56.400 -0.008 0.000 0.784 74 E CB 1.349 31.040 29.700 -0.015 0.000 1.114 74 E HN 0.072 nan 8.360 nan 0.000 0.414 75 I N 4.517 125.071 120.570 -0.027 0.000 2.382 75 I HA 0.286 4.456 4.170 0.000 0.000 0.285 75 I C -1.440 174.589 176.117 -0.147 0.000 1.007 75 I CA -0.382 60.885 61.300 -0.055 0.000 1.142 75 I CB 0.421 38.403 38.000 -0.029 0.000 1.289 75 I HN 0.429 nan 8.210 nan 0.000 0.453 76 L N 8.295 129.411 121.223 -0.179 0.000 2.303 76 L HA 0.725 5.065 4.340 0.000 0.000 0.266 76 L C -2.031 174.707 176.870 -0.221 0.000 1.011 76 L CA -1.590 53.047 54.840 -0.339 0.000 0.818 76 L CB 2.065 43.978 42.059 -0.243 0.000 1.326 76 L HN 0.480 nan 8.230 nan 0.000 0.435 77 P HA 0.320 nan 4.420 nan 0.000 0.310 77 P C -1.230 176.082 177.300 0.020 0.000 1.309 77 P CA -0.628 62.439 63.100 -0.055 0.000 0.769 77 P CB 0.770 32.458 31.700 -0.021 0.000 1.327 78 E N -0.180 119.897 120.200 -0.205 0.000 2.383 78 E HA -0.001 4.349 4.350 0.000 0.000 0.264 78 E C 1.327 177.357 176.600 -0.950 0.000 1.050 78 E CA -0.223 55.795 56.400 -0.637 0.000 0.896 78 E CB -0.102 28.858 29.700 -1.234 0.000 0.982 78 E HN 0.515 nan 8.360 nan 0.000 0.424 79 W N 3.325 124.006 121.300 -1.030 0.000 2.290 79 W HA -0.371 4.289 4.660 -0.000 0.000 0.318 79 W C 1.242 177.251 176.519 -0.850 0.000 1.248 79 W CA 1.682 58.168 57.345 -1.430 0.000 1.263 79 W CB -1.345 27.652 29.460 -0.770 0.000 1.147 79 W HN 0.764 nan 8.180 nan 0.000 0.494 80 Y N -2.200 117.233 120.300 -1.445 0.000 2.569 80 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 80 Y C 1.958 177.570 175.900 -0.480 0.000 1.144 80 Y CA 0.788 58.182 58.100 -1.177 0.000 1.321 80 Y CB -1.868 35.585 38.460 -1.679 0.000 0.982 80 Y HN -0.076 nan 8.280 nan 0.000 0.558 81 F N -2.152 117.591 119.950 -0.344 0.000 2.746 81 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 81 F C 1.510 177.432 175.800 0.203 0.000 1.113 81 F CA -0.548 57.435 58.000 -0.029 0.000 1.367 81 F CB -0.087 38.860 39.000 -0.089 0.000 1.111 81 F HN -0.027 nan 8.300 nan 0.000 0.590 82 Y N 0.996 121.401 120.300 0.176 0.000 2.096 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.276 82 Y C -0.566 175.505 175.900 0.285 0.000 1.209 82 Y CA 1.327 59.572 58.100 0.241 0.000 1.137 82 Y CB -2.466 36.113 38.460 0.200 0.000 0.956 82 Y HN 0.068 nan 8.280 nan 0.000 0.506 83 P HA -0.142 nan 4.420 nan 0.000 0.214 83 P C 2.174 179.604 177.300 0.217 0.000 1.162 83 P CA 1.829 65.089 63.100 0.266 0.000 0.879 83 P CB -0.021 31.814 31.700 0.224 0.000 0.786 84 V N -0.694 119.361 119.914 0.235 0.000 2.295 84 V HA -0.257 3.863 4.120 0.000 0.000 0.246 84 V C 2.223 178.411 176.094 0.156 0.000 1.049 84 V CA 1.835 64.233 62.300 0.164 0.000 1.024 84 V CB -1.356 30.557 31.823 0.150 0.000 0.648 84 V HN 0.010 nan 8.190 nan 0.000 0.447 85 F N 1.381 121.378 119.950 0.077 0.000 2.063 85 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 85 F C 2.528 178.343 175.800 0.025 0.000 1.109 85 F CA 2.545 60.568 58.000 0.038 0.000 1.212 85 F CB -0.685 38.354 39.000 0.065 0.000 0.973 85 F HN 0.201 nan 8.300 nan 0.000 0.480 86 Q N 0.885 120.625 119.800 -0.100 0.000 2.061 86 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 86 Q C 2.155 178.063 176.000 -0.152 0.000 0.984 86 Q CA 2.587 58.269 55.803 -0.202 0.000 0.846 86 Q CB -0.730 28.012 28.738 0.006 0.000 0.902 86 Q HN 0.662 nan 8.270 nan 0.000 0.421 87 I N -0.278 120.264 120.570 -0.048 0.000 2.151 87 I HA -0.322 3.848 4.170 0.000 0.000 0.243 87 I C 1.965 178.035 176.117 -0.079 0.000 1.080 87 I CA 0.916 62.196 61.300 -0.034 0.000 1.339 87 I CB -0.410 37.595 38.000 0.009 0.000 1.039 87 I HN 0.245 nan 8.210 nan 0.000 0.409 88 L N 1.007 122.168 121.223 -0.104 0.000 1.970 88 L HA -0.237 4.103 4.340 0.000 0.000 0.212 88 L C 2.818 179.590 176.870 -0.162 0.000 1.071 88 L CA 2.029 56.800 54.840 -0.115 0.000 0.751 88 L CB -0.865 41.137 42.059 -0.095 0.000 0.889 88 L HN 0.287 nan 8.230 nan 0.000 0.432 89 R N -1.227 119.096 120.500 -0.295 0.000 2.152 89 R HA -0.096 4.244 4.340 0.000 0.000 0.232 89 R C 2.016 178.217 176.300 -0.165 0.000 1.117 89 R CA 1.546 57.485 56.100 -0.269 0.000 0.981 89 R CB -1.118 28.912 30.300 -0.450 0.000 0.870 89 R HN 0.314 nan 8.270 nan 0.000 0.451 90 V N 1.363 121.190 119.914 -0.146 0.000 3.235 90 V HA 0.087 4.207 4.120 0.000 0.000 0.259 90 V C 0.500 176.560 176.094 -0.057 0.000 1.133 90 V CA 0.413 62.662 62.300 -0.084 0.000 1.128 90 V CB 0.538 32.324 31.823 -0.062 0.000 0.757 90 V HN 0.087 nan 8.190 nan 0.000 0.469 91 V N 1.470 121.348 119.914 -0.060 0.000 2.481 91 V HA 0.278 4.398 4.120 0.000 0.000 0.286 91 V C -1.030 175.041 176.094 -0.039 0.000 1.042 91 V CA -1.002 61.273 62.300 -0.041 0.000 0.928 91 V CB 1.220 33.022 31.823 -0.034 0.000 0.986 91 V HN 0.328 nan 8.190 nan 0.000 0.462 92 P HA -0.055 nan 4.420 nan 0.000 0.212 92 P C 0.101 177.387 177.300 -0.024 0.000 1.180 92 P CA 0.712 63.797 63.100 -0.025 0.000 0.906 92 P CB 0.027 31.715 31.700 -0.020 0.000 0.782 93 N N -0.315 118.373 118.700 -0.020 0.000 2.395 93 N HA -0.026 4.714 4.740 0.000 0.000 0.246 93 N C 0.975 176.472 175.510 -0.021 0.000 1.246 93 N CA 0.330 53.369 53.050 -0.018 0.000 0.879 93 N CB 0.242 38.720 38.487 -0.015 0.000 1.098 93 N HN 0.080 nan 8.380 nan 0.000 0.444 94 K N 1.121 121.510 120.400 -0.019 0.000 2.314 94 K HA 0.047 4.367 4.320 0.000 0.000 0.198 94 K C 1.227 177.816 176.600 -0.018 0.000 1.045 94 K CA 0.366 56.641 56.287 -0.020 0.000 0.988 94 K CB 0.121 32.611 32.500 -0.018 0.000 0.783 94 K HN 0.498 nan 8.250 nan 0.000 0.484 95 L N 0.848 122.062 121.223 -0.015 0.000 2.189 95 L HA 0.001 4.341 4.340 0.000 0.000 0.199 95 L C 1.922 178.785 176.870 -0.012 0.000 1.074 95 L CA 0.793 55.625 54.840 -0.013 0.000 0.783 95 L CB -0.497 41.556 42.059 -0.011 0.000 0.955 95 L HN 0.125 nan 8.230 nan 0.000 0.460 96 L N 0.018 121.234 121.223 -0.012 0.000 2.081 96 L HA -0.163 4.177 4.340 0.000 0.000 0.212 96 L C 2.158 179.022 176.870 -0.011 0.000 1.080 96 L CA 2.282 57.116 54.840 -0.010 0.000 0.754 96 L CB -1.672 40.380 42.059 -0.011 0.000 0.893 96 L HN 0.500 nan 8.230 nan 0.000 0.433 97 G N -0.694 108.097 108.800 -0.016 0.000 2.433 97 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 97 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 97 G C 1.658 176.550 174.900 -0.013 0.000 1.186 97 G CA 1.055 46.144 45.100 -0.018 0.000 0.779 97 G HN 0.327 nan 8.290 nan 0.000 0.543 98 V N 1.109 121.014 119.914 -0.015 0.000 2.392 98 V HA -0.135 3.985 4.120 0.000 0.000 0.249 98 V C 2.888 178.977 176.094 -0.007 0.000 1.059 98 V CA 1.049 63.341 62.300 -0.014 0.000 1.051 98 V CB -0.400 31.413 31.823 -0.017 0.000 0.658 98 V HN 0.205 nan 8.190 nan 0.000 0.455 99 L N -0.718 120.502 121.223 -0.005 0.000 1.994 99 L HA -0.159 4.181 4.340 0.000 0.000 0.208 99 L C 2.400 179.273 176.870 0.005 0.000 1.071 99 L CA 2.017 56.857 54.840 -0.001 0.000 0.745 99 L CB -1.291 40.767 42.059 -0.002 0.000 0.892 99 L HN 0.309 nan 8.230 nan 0.000 0.431 100 L N -1.256 119.970 121.223 0.006 0.000 2.043 100 L HA -0.313 4.027 4.340 0.000 0.000 0.212 100 L C 2.688 179.571 176.870 0.021 0.000 1.075 100 L CA 1.369 56.217 54.840 0.013 0.000 0.752 100 L CB -0.430 41.635 42.059 0.010 0.000 0.891 100 L HN 0.313 nan 8.230 nan 0.000 0.432 101 M N -0.204 119.406 119.600 0.017 0.000 2.180 101 M HA -0.272 4.208 4.480 0.000 0.000 0.260 101 M C 2.443 178.760 176.300 0.029 0.000 1.071 101 M CA 2.380 57.694 55.300 0.023 0.000 1.096 101 M CB -0.225 32.375 32.600 0.001 0.000 1.276 101 M HN 0.248 nan 8.290 nan 0.000 0.426 102 A N 0.228 123.058 122.820 0.017 0.000 1.997 102 A HA -0.175 4.145 4.320 0.000 0.000 0.221 102 A C 2.298 179.898 177.584 0.027 0.000 1.172 102 A CA 2.223 54.272 52.037 0.020 0.000 0.645 102 A CB -1.409 17.597 19.000 0.010 0.000 0.813 102 A HN 0.760 nan 8.150 nan 0.000 0.454 103 A N -0.390 122.446 122.820 0.026 0.000 1.903 103 A HA -0.114 4.206 4.320 0.000 0.000 0.219 103 A C 2.210 179.818 177.584 0.040 0.000 1.191 103 A CA 2.162 54.216 52.037 0.029 0.000 0.638 103 A CB -1.253 17.763 19.000 0.026 0.000 0.823 103 A HN 0.499 nan 8.150 nan 0.000 0.451 104 V N 1.395 121.338 119.914 0.049 0.000 2.239 104 V HA -0.268 3.852 4.120 0.000 0.000 0.246 104 V C 0.314 176.444 176.094 0.059 0.000 1.037 104 V CA 2.795 65.131 62.300 0.060 0.000 1.012 104 V CB -1.965 29.904 31.823 0.075 0.000 0.650 104 V HN 0.508 nan 8.190 nan 0.000 0.467 105 P HA -0.253 nan 4.420 nan 0.000 0.216 105 P C 1.605 178.935 177.300 0.050 0.000 1.154 105 P CA 2.752 65.884 63.100 0.054 0.000 0.865 105 P CB -0.204 31.527 31.700 0.051 0.000 0.789 106 A N 0.639 123.484 122.820 0.041 0.000 1.859 106 A HA -0.140 4.180 4.320 0.000 0.000 0.217 106 A C 2.734 180.344 177.584 0.043 0.000 1.198 106 A CA 2.597 54.654 52.037 0.034 0.000 0.629 106 A CB -2.033 16.981 19.000 0.023 0.000 0.830 106 A HN 0.316 nan 8.150 nan 0.000 0.446 107 G N -0.707 108.121 108.800 0.046 0.000 2.418 107 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 107 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 107 G C 1.596 176.539 174.900 0.072 0.000 1.158 107 G CA 0.933 46.066 45.100 0.055 0.000 0.771 107 G HN 0.413 nan 8.290 nan 0.000 0.545 108 L N 0.173 121.440 121.223 0.072 0.000 1.971 108 L HA -0.028 4.312 4.340 0.000 0.000 0.215 108 L C 2.591 179.517 176.870 0.094 0.000 1.072 108 L CA 1.169 56.057 54.840 0.080 0.000 0.758 108 L CB -0.229 41.874 42.059 0.073 0.000 0.889 108 L HN 0.212 nan 8.230 nan 0.000 0.433 109 I N -0.565 120.061 120.570 0.094 0.000 3.233 109 I HA -0.242 3.928 4.170 0.000 0.000 0.287 109 I C 1.320 177.557 176.117 0.199 0.000 1.329 109 I CA 0.708 62.084 61.300 0.126 0.000 1.385 109 I CB -0.079 37.976 38.000 0.092 0.000 1.053 109 I HN 0.368 nan 8.210 nan 0.000 0.525 110 T N -1.141 113.521 114.554 0.180 0.000 3.056 110 T HA 0.008 4.358 4.350 0.000 0.000 0.241 110 T C 1.871 176.732 174.700 0.268 0.000 1.006 110 T CA 0.520 62.765 62.100 0.241 0.000 1.115 110 T CB 0.042 68.988 68.868 0.129 0.000 0.939 110 T HN 0.104 nan 8.240 nan 0.000 0.462 111 V N 3.573 123.576 119.914 0.148 0.000 2.251 111 V HA -0.270 3.850 4.120 0.000 0.000 0.259 111 V C -0.090 176.022 176.094 0.030 0.000 1.078 111 V CA 2.559 64.910 62.300 0.085 0.000 1.072 111 V CB -2.036 29.822 31.823 0.058 0.000 0.681 111 V HN 0.425 nan 8.190 nan 0.000 0.454 112 P HA -0.179 nan 4.420 nan 0.000 0.217 112 P C 1.479 178.546 177.300 -0.388 0.000 1.148 112 P CA 1.958 64.889 63.100 -0.282 0.000 0.828 112 P CB -0.148 31.274 31.700 -0.462 0.000 0.783 113 F N 0.835 120.790 119.950 0.008 0.000 2.188 113 F HA 0.120 4.647 4.527 -0.000 0.000 0.289 113 F C 2.271 178.076 175.800 0.008 0.000 1.082 113 F CA 0.415 58.419 58.000 0.007 0.000 1.282 113 F CB -1.336 37.668 39.000 0.007 0.000 1.060 113 F HN -0.264 nan 8.300 nan 0.000 0.493 114 I N -0.609 120.085 120.570 0.208 0.000 3.609 114 I HA 0.101 4.271 4.170 0.000 0.000 0.305 114 I C 0.333 176.493 176.117 0.070 0.000 1.239 114 I CA 1.052 62.422 61.300 0.118 0.000 1.191 114 I CB -0.582 37.478 38.000 0.100 0.000 1.020 114 I HN 0.348 nan 8.210 nan 0.000 0.471 115 E N 0.830 121.056 120.200 0.044 0.000 3.313 115 E HA 0.071 4.421 4.350 0.000 0.000 0.164 115 E C 0.958 177.552 176.600 -0.010 0.000 0.947 115 E CA 0.393 56.804 56.400 0.019 0.000 1.390 115 E CB 0.399 30.108 29.700 0.014 0.000 1.058 115 E HN 0.555 nan 8.360 nan 0.000 0.436 116 S N -0.627 115.067 115.700 -0.010 0.000 2.492 116 S HA -0.030 4.440 4.470 0.000 0.000 0.218 116 S C 1.843 176.427 174.600 -0.028 0.000 1.016 116 S CA 0.348 58.528 58.200 -0.034 0.000 0.916 116 S CB -0.424 62.755 63.200 -0.034 0.000 0.791 116 S HN 0.351 nan 8.310 nan 0.000 0.513 117 I N 1.916 122.483 120.570 -0.005 0.000 2.315 117 I HA -0.040 4.130 4.170 0.000 0.000 0.251 117 I C 0.731 176.833 176.117 -0.025 0.000 1.125 117 I CA 0.557 61.853 61.300 -0.006 0.000 1.392 117 I CB -1.523 36.486 38.000 0.014 0.000 1.065 117 I HN 0.378 nan 8.210 nan 0.000 0.424 118 N N 1.459 120.149 118.700 -0.018 0.000 2.426 118 N HA 0.108 4.848 4.740 0.000 0.000 0.275 118 N C 0.686 176.122 175.510 -0.124 0.000 1.019 118 N CA -0.504 52.529 53.050 -0.029 0.000 0.941 118 N CB 0.541 39.073 38.487 0.076 0.000 1.123 118 N HN 0.019 nan 8.380 nan 0.000 0.486 119 K N 3.032 123.237 120.400 -0.325 0.000 2.444 119 K HA 0.107 4.427 4.320 0.000 0.000 0.193 119 K C -0.540 175.812 176.600 -0.412 0.000 1.024 119 K CA 0.103 56.164 56.287 -0.377 0.000 1.077 119 K CB -0.038 32.198 32.500 -0.441 0.000 0.833 119 K HN 0.505 nan 8.250 nan 0.000 0.517 120 F N 0.139 120.083 119.950 -0.010 0.000 2.368 120 F HA 0.131 4.658 4.527 0.000 0.000 0.315 120 F C 1.970 177.752 175.800 -0.031 0.000 1.145 120 F CA -0.266 57.726 58.000 -0.013 0.000 1.095 120 F CB 0.925 39.921 39.000 -0.006 0.000 1.286 120 F HN -0.134 nan 8.300 nan 0.000 0.530 121 Q N -0.329 119.597 119.800 0.209 0.000 2.619 121 Q HA 0.049 4.389 4.340 0.000 0.000 0.230 121 Q C 0.246 176.256 176.000 0.016 0.000 0.871 121 Q CA -0.210 55.631 55.803 0.063 0.000 0.934 121 Q CB 0.077 28.831 28.738 0.025 0.000 1.183 121 Q HN 0.470 nan 8.270 nan 0.000 0.631 122 N N 2.291 121.005 118.700 0.024 0.000 2.411 122 N HA -0.038 4.702 4.740 0.000 0.000 0.261 122 N C -2.070 173.377 175.510 -0.105 0.000 1.248 122 N CA -0.708 52.315 53.050 -0.046 0.000 0.885 122 N CB 1.130 39.613 38.487 -0.007 0.000 1.062 122 N HN -0.066 nan 8.380 nan 0.000 0.471 123 P HA -0.130 nan 4.420 nan 0.000 0.217 123 P C 0.485 177.626 177.300 -0.265 0.000 1.148 123 P CA 1.426 64.352 63.100 -0.291 0.000 0.828 123 P CB -0.036 31.399 31.700 -0.442 0.000 0.783 124 Y N -1.040 119.230 120.300 -0.050 0.000 2.616 124 Y HA -0.019 4.531 4.550 -0.000 0.000 0.296 124 Y C 1.814 177.647 175.900 -0.110 0.000 1.154 124 Y CA 0.308 58.370 58.100 -0.064 0.000 1.325 124 Y CB -0.183 38.240 38.460 -0.061 0.000 1.007 124 Y HN -0.108 nan 8.280 nan 0.000 0.542 125 R N 0.288 120.757 120.500 -0.051 0.000 2.468 125 R HA 0.226 4.566 4.340 0.000 0.000 0.280 125 R C -0.159 176.078 176.300 -0.106 0.000 0.963 125 R CA 0.018 55.979 56.100 -0.232 0.000 1.083 125 R CB 0.406 30.357 30.300 -0.582 0.000 1.200 125 R HN 0.142 nan 8.270 nan 0.000 0.541 126 R N 0.162 120.651 120.500 -0.018 0.000 2.653 126 R HA 0.202 4.542 4.340 0.000 0.000 0.269 126 R C -2.498 173.816 176.300 0.024 0.000 1.603 126 R CA -1.526 54.593 56.100 0.032 0.000 1.671 126 R CB 1.197 31.517 30.300 0.033 0.000 1.300 126 R HN -0.068 nan 8.270 nan 0.000 0.668 127 P HA -0.185 nan 4.420 nan 0.000 0.213 127 P C 1.287 178.614 177.300 0.046 0.000 1.176 127 P CA 1.342 64.468 63.100 0.043 0.000 0.919 127 P CB 0.234 31.958 31.700 0.039 0.000 0.791 128 I N -1.040 119.557 120.570 0.046 0.000 2.226 128 I HA -0.273 3.897 4.170 0.000 0.000 0.245 128 I C 2.353 178.503 176.117 0.055 0.000 1.100 128 I CA 1.536 62.864 61.300 0.047 0.000 1.374 128 I CB -0.891 37.136 38.000 0.044 0.000 1.057 128 I HN -0.079 nan 8.210 nan 0.000 0.413 129 A N 0.602 123.454 122.820 0.053 0.000 1.865 129 A HA -0.231 4.089 4.320 0.000 0.000 0.217 129 A C 2.399 180.035 177.584 0.086 0.000 1.191 129 A CA 2.616 54.689 52.037 0.061 0.000 0.623 129 A CB -1.213 17.808 19.000 0.034 0.000 0.826 129 A HN 0.384 nan 8.150 nan 0.000 0.444 130 T N 0.557 115.145 114.554 0.057 0.000 2.635 130 T HA -0.180 4.170 4.350 0.000 0.000 0.267 130 T C 1.807 176.586 174.700 0.132 0.000 1.040 130 T CA 1.709 63.857 62.100 0.079 0.000 1.156 130 T CB -0.523 68.362 68.868 0.027 0.000 0.863 130 T HN 0.430 nan 8.240 nan 0.000 0.430 131 I N 0.802 121.425 120.570 0.089 0.000 2.099 131 I HA -0.175 3.995 4.170 0.000 0.000 0.239 131 I C 2.393 178.554 176.117 0.073 0.000 1.066 131 I CA 1.083 62.426 61.300 0.071 0.000 1.324 131 I CB -0.477 37.552 38.000 0.048 0.000 1.037 131 I HN 0.190 nan 8.210 nan 0.000 0.401 132 L N -0.082 121.190 121.223 0.080 0.000 2.043 132 L HA -0.263 4.077 4.340 0.000 0.000 0.212 132 L C 2.567 179.494 176.870 0.096 0.000 1.075 132 L CA 2.082 56.966 54.840 0.074 0.000 0.752 132 L CB -1.373 40.733 42.059 0.079 0.000 0.891 132 L HN 0.261 nan 8.230 nan 0.000 0.432 133 F N 0.670 120.626 119.950 0.011 0.000 2.051 133 F HA -0.226 4.301 4.527 0.000 0.000 0.296 133 F C 2.437 178.248 175.800 0.018 0.000 1.122 133 F CA 1.471 59.478 58.000 0.013 0.000 1.201 133 F CB -0.469 38.532 39.000 0.001 0.000 0.978 133 F HN -0.101 nan 8.300 nan 0.000 0.472 134 L N -0.271 120.952 121.223 0.001 0.000 1.971 134 L HA -0.264 4.076 4.340 0.000 0.000 0.215 134 L C 2.499 179.289 176.870 -0.133 0.000 1.072 134 L CA 1.479 56.261 54.840 -0.097 0.000 0.758 134 L CB -1.144 40.944 42.059 0.047 0.000 0.889 134 L HN 0.335 nan 8.230 nan 0.000 0.433 135 L N 0.502 121.690 121.223 -0.059 0.000 1.951 135 L HA -0.199 4.141 4.340 0.000 0.000 0.222 135 L C 2.417 179.236 176.870 -0.086 0.000 1.078 135 L CA 2.498 57.303 54.840 -0.057 0.000 0.778 135 L CB -1.402 40.641 42.059 -0.027 0.000 0.893 135 L HN 0.229 nan 8.230 nan 0.000 0.436 136 G N -2.305 106.441 108.800 -0.090 0.000 2.507 136 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 136 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 136 G C 1.445 176.266 174.900 -0.132 0.000 1.119 136 G CA 1.442 46.489 45.100 -0.088 0.000 0.751 136 G HN 0.507 nan 8.290 nan 0.000 0.574 137 T N 1.161 115.556 114.554 -0.265 0.000 2.777 137 T HA -0.003 4.347 4.350 0.000 0.000 0.266 137 T C 2.433 177.086 174.700 -0.079 0.000 1.040 137 T CA 0.955 62.904 62.100 -0.251 0.000 1.141 137 T CB -0.172 68.430 68.868 -0.443 0.000 0.868 137 T HN 0.204 nan 8.240 nan 0.000 0.444 138 L N 0.899 122.089 121.223 -0.055 0.000 1.994 138 L HA -0.101 4.239 4.340 0.000 0.000 0.208 138 L C 2.696 179.623 176.870 0.094 0.000 1.071 138 L CA 1.080 55.942 54.840 0.036 0.000 0.745 138 L CB -1.101 40.961 42.059 0.005 0.000 0.892 138 L HN 0.151 nan 8.230 nan 0.000 0.431 139 V N 0.478 120.408 119.914 0.026 0.000 2.282 139 V HA -0.340 3.780 4.120 0.000 0.000 0.249 139 V C 2.828 178.999 176.094 0.129 0.000 1.057 139 V CA 2.034 64.365 62.300 0.051 0.000 1.032 139 V CB -1.223 30.598 31.823 -0.003 0.000 0.645 139 V HN 0.502 nan 8.190 nan 0.000 0.447 140 A N -0.266 122.610 122.820 0.092 0.000 1.873 140 A HA -0.132 4.188 4.320 0.000 0.000 0.215 140 A C 2.402 180.086 177.584 0.166 0.000 1.186 140 A CA 2.019 54.129 52.037 0.121 0.000 0.616 140 A CB -0.719 18.333 19.000 0.085 0.000 0.823 140 A HN 0.332 nan 8.150 nan 0.000 0.442 141 V N -1.200 118.806 119.914 0.153 0.000 2.343 141 V HA -0.251 3.869 4.120 0.000 0.000 0.247 141 V C 2.261 178.469 176.094 0.190 0.000 1.051 141 V CA 1.767 64.166 62.300 0.164 0.000 1.036 141 V CB -0.896 31.004 31.823 0.127 0.000 0.654 141 V HN 0.837 nan 8.190 nan 0.000 0.451 142 W N 0.483 121.801 121.300 0.031 0.000 2.354 142 W HA -0.170 4.490 4.660 -0.000 0.000 0.315 142 W C 2.209 178.735 176.519 0.012 0.000 1.206 142 W CA 1.809 59.157 57.345 0.004 0.000 1.290 142 W CB -0.521 28.926 29.460 -0.023 0.000 1.152 142 W HN 0.219 nan 8.180 nan 0.000 0.489 143 L N 0.597 122.015 121.223 0.325 0.000 2.012 143 L HA -0.191 4.149 4.340 0.000 0.000 0.210 143 L C 2.790 179.752 176.870 0.153 0.000 1.073 143 L CA 1.765 56.734 54.840 0.216 0.000 0.748 143 L CB -1.602 40.574 42.059 0.194 0.000 0.891 143 L HN 0.062 nan 8.230 nan 0.000 0.431 144 G N 0.390 109.313 108.800 0.206 0.000 2.459 144 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 144 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 144 G C 1.554 176.597 174.900 0.237 0.000 1.183 144 G CA 0.948 46.226 45.100 0.297 0.000 0.776 144 G HN 0.304 nan 8.290 nan 0.000 0.552 145 I N 1.355 121.996 120.570 0.118 0.000 2.208 145 I HA -0.138 4.032 4.170 0.000 0.000 0.245 145 I C 3.080 179.231 176.117 0.056 0.000 1.097 145 I CA 1.015 62.360 61.300 0.076 0.000 1.363 145 I CB -0.534 37.412 38.000 -0.090 0.000 1.051 145 I HN 0.274 nan 8.210 nan 0.000 0.413 146 G N 0.711 109.420 108.800 -0.151 0.000 2.442 146 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 146 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 146 G C 1.728 176.679 174.900 0.084 0.000 1.141 146 G CA 1.041 46.037 45.100 -0.173 0.000 0.763 146 G HN 0.529 nan 8.290 nan 0.000 0.554 147 S N 0.624 116.377 115.700 0.088 0.000 2.493 147 S HA -0.133 4.337 4.470 0.000 0.000 0.243 147 S C 2.025 176.683 174.600 0.098 0.000 0.991 147 S CA 1.910 60.183 58.200 0.121 0.000 0.957 147 S CB -0.703 62.641 63.200 0.239 0.000 0.756 147 S HN 0.545 nan 8.310 nan 0.000 0.521 148 T N -2.394 112.225 114.554 0.107 0.000 3.086 148 T HA 0.395 4.745 4.350 0.000 0.000 0.250 148 T C 0.090 174.803 174.700 0.022 0.000 1.074 148 T CA -0.550 61.561 62.100 0.018 0.000 0.988 148 T CB -0.425 68.429 68.868 -0.024 0.000 0.988 148 T HN 0.236 nan 8.240 nan 0.000 0.530 149 F N 1.754 121.670 119.950 -0.056 0.000 2.457 149 F HA 0.604 5.131 4.527 -0.000 0.000 0.330 149 F C -2.466 173.316 175.800 -0.031 0.000 1.069 149 F CA -2.850 55.121 58.000 -0.048 0.000 1.009 149 F CB 0.547 39.508 39.000 -0.065 0.000 1.276 149 F HN -0.206 nan 8.300 nan 0.000 0.492 150 P HA 0.220 nan 4.420 nan 0.000 0.276 150 P C 0.969 178.315 177.300 0.077 0.000 1.235 150 P CA 0.130 63.281 63.100 0.086 0.000 0.772 150 P CB 0.457 32.194 31.700 0.062 0.000 0.871 151 I N 1.413 122.004 120.570 0.034 0.000 2.191 151 I HA -0.402 3.768 4.170 0.000 0.000 0.248 151 I C 1.129 177.254 176.117 0.012 0.000 1.061 151 I CA 1.828 63.129 61.300 0.002 0.000 1.329 151 I CB -0.679 37.307 38.000 -0.023 0.000 1.024 151 I HN 0.405 nan 8.210 nan 0.000 0.423 152 D N 1.112 121.526 120.400 0.024 0.000 2.123 152 D HA -0.171 4.469 4.640 0.000 0.000 0.196 152 D C 1.914 178.234 176.300 0.032 0.000 0.992 152 D CA 1.745 55.760 54.000 0.024 0.000 0.833 152 D CB -0.153 40.663 40.800 0.027 0.000 0.954 152 D HN 0.671 nan 8.370 nan 0.000 0.455 153 I N -2.212 118.391 120.570 0.054 0.000 4.082 153 I HA 0.185 4.355 4.170 0.000 0.000 0.337 153 I C 1.682 177.795 176.117 -0.007 0.000 1.352 153 I CA -0.059 61.271 61.300 0.050 0.000 1.097 153 I CB 0.176 38.236 38.000 0.098 0.000 1.048 153 I HN -0.135 nan 8.210 nan 0.000 0.393 154 S N 2.287 117.992 115.700 0.007 0.000 2.402 154 S HA -0.125 4.345 4.470 0.000 0.000 0.233 154 S C 1.823 176.355 174.600 -0.113 0.000 1.030 154 S CA 1.087 59.236 58.200 -0.086 0.000 1.003 154 S CB -0.876 62.322 63.200 -0.003 0.000 0.813 154 S HN 0.607 nan 8.310 nan 0.000 0.477 155 L N 1.775 123.002 121.223 0.006 0.000 2.610 155 L HA 0.072 4.412 4.340 0.000 0.000 0.232 155 L C 2.060 179.071 176.870 0.234 0.000 1.149 155 L CA 1.284 56.199 54.840 0.124 0.000 0.872 155 L CB -0.526 41.580 42.059 0.077 0.000 0.992 155 L HN 0.748 nan 8.230 nan 0.000 0.447 156 T N -5.779 108.841 114.554 0.109 0.000 3.080 156 T HA 0.199 4.549 4.350 0.000 0.000 0.280 156 T C 0.818 175.499 174.700 -0.031 0.000 0.926 156 T CA -0.315 61.897 62.100 0.185 0.000 0.883 156 T CB 0.273 69.200 68.868 0.099 0.000 1.194 156 T HN 0.074 nan 8.240 nan 0.000 0.541 157 L N 1.303 122.284 121.223 -0.403 0.000 3.717 157 L HA -0.156 4.184 4.340 0.000 0.000 0.414 157 L C 1.036 177.732 176.870 -0.291 0.000 1.228 157 L CA 0.402 54.695 54.840 -0.911 0.000 0.918 157 L CB -2.382 39.021 42.059 -1.092 0.000 1.865 157 L HN 0.798 nan 8.230 nan 0.000 0.922 158 G N 0.117 108.876 108.800 -0.068 0.000 2.367 158 G HA2 -0.204 3.756 3.960 0.000 0.000 0.295 158 G HA3 -0.204 3.756 3.960 0.000 0.000 0.295 158 G C -0.193 174.735 174.900 0.047 0.000 1.019 158 G CA 0.692 45.826 45.100 0.057 0.000 1.224 158 G HN 0.446 nan 8.290 nan 0.000 0.510 159 L N 0.000 121.250 121.223 0.046 0.000 2.949 159 L HA 0.000 4.340 4.340 0.000 0.000 0.249 159 L CA 0.000 54.879 54.840 0.064 0.000 0.813 159 L CB 0.000 42.110 42.059 0.085 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502