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 3d8m_1_A DATA FIRST_RESID 17 DATA SEQUENCE TINDDLEAIN SELTSGGNVV HKTGDETIAG KKTFTGNVEV NGSLTLPVQT DATA SEQUENCE LTVEAGNGLQ LQLTKKNNDL VIVRFFGSVS NIQKGWNMSG TWVDRPFRPA DATA SEQUENCE AVQSLVGHFA GRDTSFHIDI NPNGSITWWG ANIDKTPIAT RGNGSYFIK 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.701 174.700 0.002 0.000 1.109 17 T CA 0.000 62.101 62.100 0.001 0.000 1.349 17 T CB 0.000 68.869 68.868 0.001 0.000 0.612 18 I N 2.332 122.903 120.570 0.002 0.000 2.546 18 I HA 0.144 4.306 4.170 -0.013 0.000 0.255 18 I C 1.539 177.657 176.117 0.002 0.000 1.163 18 I CA 1.266 62.567 61.300 0.002 0.000 1.457 18 I CB -0.195 37.806 38.000 0.001 0.000 1.092 18 I HN 0.271 nan 8.210 nan 0.000 0.434 19 N N 0.102 118.803 118.700 0.002 0.000 2.336 19 N HA -0.052 4.680 4.740 -0.013 0.000 0.189 19 N C 0.970 176.482 175.510 0.003 0.000 1.113 19 N CA 0.275 53.326 53.050 0.002 0.000 0.858 19 N CB 0.015 38.503 38.487 0.002 0.000 0.970 19 N HN 0.240 nan 8.380 nan 0.000 0.471 20 D N 0.964 121.366 120.400 0.003 0.000 2.120 20 D HA -0.118 4.514 4.640 -0.013 0.000 0.202 20 D C 1.217 177.520 176.300 0.004 0.000 0.972 20 D CA 0.820 54.822 54.000 0.003 0.000 0.837 20 D CB -0.235 40.567 40.800 0.003 0.000 0.989 20 D HN 0.124 nan 8.370 nan 0.000 0.469 21 D N 0.832 121.235 120.400 0.004 0.000 2.191 21 D HA -0.180 4.452 4.640 -0.013 0.000 0.190 21 D C 2.325 178.629 176.300 0.006 0.000 1.007 21 D CA 0.844 54.847 54.000 0.005 0.000 0.865 21 D CB -0.232 40.570 40.800 0.004 0.000 0.929 21 D HN 0.224 nan 8.370 nan 0.000 0.447 22 L N 0.337 121.563 121.223 0.005 0.000 1.988 22 L HA -0.154 4.178 4.340 -0.013 0.000 0.207 22 L C 2.621 179.495 176.870 0.007 0.000 1.071 22 L CA 1.476 56.319 54.840 0.006 0.000 0.744 22 L CB -0.652 41.410 42.059 0.005 0.000 0.893 22 L HN 0.065 nan 8.230 nan 0.000 0.433 23 E N 0.984 121.187 120.200 0.005 0.000 2.086 23 E HA -0.300 4.042 4.350 -0.013 0.000 0.200 23 E C 2.082 178.686 176.600 0.006 0.000 1.012 23 E CA 1.772 58.175 56.400 0.005 0.000 0.812 23 E CB -0.172 29.529 29.700 0.003 0.000 0.743 23 E HN 0.413 nan 8.360 nan 0.000 0.453 24 A N 0.353 123.177 122.820 0.007 0.000 2.015 24 A HA -0.038 4.274 4.320 -0.013 0.000 0.219 24 A C 2.197 179.790 177.584 0.015 0.000 1.163 24 A CA 1.204 53.247 52.037 0.009 0.000 0.646 24 A CB -0.419 18.586 19.000 0.009 0.000 0.806 24 A HN 0.398 nan 8.150 nan 0.000 0.448 25 I N -0.125 120.454 120.570 0.015 0.000 2.333 25 I HA -0.152 4.010 4.170 -0.013 0.000 0.246 25 I C 1.300 177.433 176.117 0.026 0.000 1.106 25 I CA 0.614 61.926 61.300 0.020 0.000 1.411 25 I CB -0.286 37.723 38.000 0.015 0.000 1.082 25 I HN 0.226 nan 8.210 nan 0.000 0.420 26 N N 0.327 119.039 118.700 0.019 0.000 2.635 26 N HA -0.131 4.601 4.740 -0.013 0.000 0.191 26 N C 1.707 177.227 175.510 0.016 0.000 1.155 26 N CA 1.024 54.086 53.050 0.019 0.000 0.927 26 N CB -0.045 38.449 38.487 0.011 0.000 0.976 26 N HN 0.330 nan 8.380 nan 0.000 0.448 27 S N 0.479 116.189 115.700 0.017 0.000 2.510 27 S HA 0.091 4.553 4.470 -0.013 0.000 0.230 27 S C 1.418 176.030 174.600 0.020 0.000 1.066 27 S CA -0.051 58.153 58.200 0.005 0.000 0.941 27 S CB 0.131 63.332 63.200 0.001 0.000 0.829 27 S HN 0.130 nan 8.310 nan 0.000 0.530 28 E N 0.751 120.985 120.200 0.056 0.000 2.401 28 E HA 0.013 4.355 4.350 -0.013 0.000 0.199 28 E C 1.049 177.798 176.600 0.249 0.000 1.023 28 E CA 0.593 57.066 56.400 0.123 0.000 0.859 28 E CB -0.184 29.567 29.700 0.085 0.000 0.780 28 E HN 0.526 nan 8.360 nan 0.000 0.523 29 L N 0.040 121.362 121.223 0.166 0.000 2.627 29 L HA 0.040 4.372 4.340 -0.013 0.000 0.232 29 L C 1.386 178.374 176.870 0.196 0.000 1.150 29 L CA 0.345 55.301 54.840 0.194 0.000 0.917 29 L CB 0.340 42.451 42.059 0.088 0.000 1.104 29 L HN 0.052 nan 8.230 nan 0.000 0.445 30 T N -2.494 112.081 114.554 0.035 0.000 3.250 30 T HA 0.176 4.518 4.350 -0.013 0.000 0.265 30 T C 0.391 174.620 174.700 -0.785 0.000 0.973 30 T CA 0.560 62.526 62.100 -0.223 0.000 1.040 30 T CB 0.733 69.536 68.868 -0.109 0.000 1.167 30 T HN 0.392 nan 8.240 nan 0.000 0.471 31 S N -0.772 114.511 115.700 -0.695 0.000 2.669 31 S HA 0.611 5.073 4.470 -0.013 0.000 0.266 31 S C 0.129 174.662 174.600 -0.112 0.000 1.149 31 S CA -0.066 57.735 58.200 -0.664 0.000 0.842 31 S CB 0.910 63.913 63.200 -0.329 0.000 1.160 31 S HN 1.274 nan 8.310 nan 0.000 0.487 32 G N -0.140 108.665 108.800 0.008 0.000 2.752 32 G HA2 0.354 4.306 3.960 -0.013 0.000 0.234 32 G HA3 0.354 4.306 3.960 -0.013 0.000 0.234 32 G C 1.161 176.137 174.900 0.126 0.000 1.367 32 G CA 0.699 45.834 45.100 0.058 0.000 0.879 32 G HN 2.829 nan 8.290 nan 0.000 0.563 33 G N -0.907 107.939 108.800 0.076 0.000 2.682 33 G HA2 -0.044 3.908 3.960 -0.013 0.000 0.256 33 G HA3 -0.044 3.908 3.960 -0.013 0.000 0.256 33 G C 0.526 175.461 174.900 0.059 0.000 1.333 33 G CA 0.909 46.048 45.100 0.065 0.000 0.904 33 G HN 2.137 nan 8.290 nan 0.000 0.569 34 N N -0.827 117.892 118.700 0.031 0.000 2.322 34 N HA 0.350 5.082 4.740 -0.013 0.000 0.216 34 N C 0.035 175.535 175.510 -0.018 0.000 1.144 34 N CA 0.389 53.445 53.050 0.011 0.000 0.830 34 N CB 0.207 38.695 38.487 0.002 0.000 1.034 34 N HN 0.561 nan 8.380 nan 0.000 0.484 35 V N 0.970 120.864 119.914 -0.033 0.000 2.435 35 V HA 0.344 4.456 4.120 -0.013 0.000 0.290 35 V C 0.020 175.940 176.094 -0.290 0.000 1.030 35 V CA -0.986 61.207 62.300 -0.179 0.000 0.881 35 V CB 1.774 33.436 31.823 -0.269 0.000 0.983 35 V HN -0.140 nan 8.190 nan 0.000 0.445 36 V N 4.952 124.720 119.914 -0.244 0.000 2.530 36 V HA 0.331 4.443 4.120 -0.013 0.000 0.282 36 V C -0.146 175.767 176.094 -0.302 0.000 1.048 36 V CA -0.315 61.889 62.300 -0.160 0.000 0.997 36 V CB 0.405 32.195 31.823 -0.055 0.000 0.987 36 V HN 0.905 nan 8.190 nan 0.000 0.477 37 H N 2.095 121.175 119.070 0.017 0.000 2.710 37 H HA 0.432 4.980 4.556 -0.014 0.000 0.361 37 H C 0.479 175.818 175.328 0.018 0.000 1.175 37 H CA -0.886 55.170 56.048 0.015 0.000 1.206 37 H CB 1.535 31.304 29.762 0.011 0.000 1.750 37 H HN 0.455 nan 8.280 nan 0.000 0.553 38 K N 0.398 120.892 120.400 0.157 0.000 2.555 38 K HA 0.048 4.360 4.320 -0.013 0.000 0.193 38 K C -0.287 176.358 176.600 0.074 0.000 1.032 38 K CA 0.687 57.027 56.287 0.089 0.000 1.004 38 K CB 0.060 32.600 32.500 0.067 0.000 0.804 38 K HN 0.639 nan 8.250 nan 0.000 0.496 39 T N -2.731 111.876 114.554 0.088 0.000 2.821 39 T HA 0.626 4.968 4.350 -0.013 0.000 0.306 39 T C -0.025 174.701 174.700 0.043 0.000 1.313 39 T CA -0.540 61.589 62.100 0.048 0.000 1.012 39 T CB 2.101 70.981 68.868 0.021 0.000 1.298 39 T HN 0.210 nan 8.240 nan 0.000 0.502 40 G N 0.888 109.702 108.800 0.023 0.000 2.712 40 G HA2 0.171 4.123 3.960 -0.013 0.000 0.683 40 G HA3 0.171 4.123 3.960 -0.013 0.000 0.683 40 G C -1.838 173.078 174.900 0.028 0.000 1.320 40 G CA -0.768 44.342 45.100 0.016 0.000 0.847 40 G HN 0.939 nan 8.290 nan 0.000 0.553 41 D N 1.372 121.785 120.400 0.022 0.000 2.233 41 D HA 0.616 5.248 4.640 -0.013 0.000 0.240 41 D C 0.547 176.867 176.300 0.033 0.000 1.074 41 D CA 0.113 54.128 54.000 0.025 0.000 0.838 41 D CB 1.682 42.492 40.800 0.017 0.000 1.124 41 D HN 0.589 nan 8.370 nan 0.000 0.475 42 E N 0.087 120.311 120.200 0.040 0.000 2.433 42 E HA 0.587 4.929 4.350 -0.013 0.000 0.273 42 E C -0.802 175.820 176.600 0.037 0.000 0.950 42 E CA -0.905 55.523 56.400 0.047 0.000 0.796 42 E CB 1.878 31.620 29.700 0.071 0.000 1.330 42 E HN 0.220 nan 8.360 nan 0.000 0.455 43 T N 0.649 115.225 114.554 0.036 0.000 2.885 43 T HA 0.694 5.036 4.350 -0.013 0.000 0.285 43 T C -0.421 174.297 174.700 0.031 0.000 1.019 43 T CA -0.601 61.516 62.100 0.029 0.000 1.010 43 T CB 0.736 69.618 68.868 0.024 0.000 1.022 43 T HN 0.256 nan 8.240 nan 0.000 0.466 44 I N 1.310 121.898 120.570 0.030 0.000 2.619 44 I HA 0.682 4.844 4.170 -0.013 0.000 0.292 44 I C -0.414 175.721 176.117 0.029 0.000 1.100 44 I CA -1.007 60.313 61.300 0.033 0.000 1.043 44 I CB 2.037 40.066 38.000 0.048 0.000 1.239 44 I HN 0.804 nan 8.210 nan 0.000 0.420 45 A N 4.159 126.994 122.820 0.024 0.000 2.365 45 A HA 0.995 5.307 4.320 -0.013 0.000 0.318 45 A C -0.057 177.539 177.584 0.020 0.000 1.091 45 A CA -0.172 51.877 52.037 0.020 0.000 0.763 45 A CB 1.465 20.473 19.000 0.014 0.000 1.248 45 A HN 1.307 nan 8.150 nan 0.000 0.442 46 G N 0.399 109.211 108.800 0.020 0.000 2.650 46 G HA2 0.166 4.118 3.960 -0.013 0.000 0.686 46 G HA3 0.166 4.118 3.960 -0.013 0.000 0.686 46 G C -0.350 174.566 174.900 0.027 0.000 1.205 46 G CA -0.291 44.819 45.100 0.017 0.000 0.781 46 G HN 1.364 nan 8.290 nan 0.000 0.648 47 K N 1.091 121.504 120.400 0.022 0.000 2.024 47 K HA 0.137 4.449 4.320 -0.013 0.000 0.210 47 K C 0.885 177.509 176.600 0.041 0.000 1.181 47 K CA 0.166 56.471 56.287 0.029 0.000 1.234 47 K CB -0.242 32.268 32.500 0.016 0.000 1.179 47 K HN 0.382 nan 8.250 nan 0.000 0.230 48 K N 1.782 122.230 120.400 0.079 0.000 2.448 48 K HA 0.056 4.368 4.320 -0.013 0.000 0.278 48 K C -0.249 176.455 176.600 0.174 0.000 1.009 48 K CA 0.197 56.553 56.287 0.117 0.000 0.995 48 K CB 0.768 33.436 32.500 0.279 0.000 0.917 48 K HN 0.302 nan 8.250 nan 0.000 0.481 49 T N 3.001 117.581 114.554 0.043 0.000 2.848 49 T HA 0.534 4.876 4.350 -0.013 0.000 0.285 49 T C -0.897 173.797 174.700 -0.010 0.000 0.995 49 T CA -0.514 61.644 62.100 0.097 0.000 0.970 49 T CB 0.375 69.251 68.868 0.014 0.000 0.976 49 T HN 0.203 nan 8.240 nan 0.000 0.441 50 F N 2.363 122.304 119.950 -0.016 0.000 2.430 50 F HA 0.288 4.807 4.527 -0.013 0.000 0.362 50 F C 1.770 177.561 175.800 -0.015 0.000 1.103 50 F CA -1.042 56.949 58.000 -0.015 0.000 1.045 50 F CB 1.307 40.298 39.000 -0.014 0.000 1.276 50 F HN 0.673 nan 8.300 nan 0.000 0.444 51 T N -0.705 113.897 114.554 0.080 0.000 2.857 51 T HA 0.120 4.462 4.350 -0.013 0.000 0.266 51 T C 1.311 176.044 174.700 0.056 0.000 1.048 51 T CA 0.724 62.852 62.100 0.047 0.000 1.139 51 T CB -0.388 68.482 68.868 0.003 0.000 0.874 51 T HN 0.535 nan 8.240 nan 0.000 0.455 52 G N 1.378 110.218 108.800 0.066 0.000 2.588 52 G HA2 0.374 4.326 3.960 -0.013 0.000 0.278 52 G HA3 0.374 4.326 3.960 -0.013 0.000 0.278 52 G C -0.297 174.648 174.900 0.075 0.000 1.307 52 G CA -0.944 44.192 45.100 0.060 0.000 1.016 52 G HN 0.531 nan 8.290 nan 0.000 0.503 53 N N -1.231 117.500 118.700 0.052 0.000 2.508 53 N HA 0.294 5.026 4.740 -0.013 0.000 0.264 53 N C -0.493 175.048 175.510 0.052 0.000 1.216 53 N CA -0.138 52.935 53.050 0.039 0.000 0.943 53 N CB 1.547 40.047 38.487 0.022 0.000 1.113 53 N HN 0.136 nan 8.380 nan 0.000 0.447 54 V N 0.409 120.334 119.914 0.019 0.000 3.074 54 V HA 0.484 4.596 4.120 -0.013 0.000 0.314 54 V C -0.288 175.789 176.094 -0.028 0.000 1.117 54 V CA -0.771 61.525 62.300 -0.007 0.000 1.014 54 V CB 2.122 33.884 31.823 -0.101 0.000 1.057 54 V HN 0.731 nan 8.190 nan 0.000 0.438 55 E N 0.414 120.595 120.200 -0.032 0.000 2.321 55 E HA 0.689 5.031 4.350 -0.013 0.000 0.278 55 E C -2.164 174.413 176.600 -0.038 0.000 0.902 55 E CA -0.451 55.931 56.400 -0.030 0.000 0.758 55 E CB 2.482 32.175 29.700 -0.012 0.000 1.213 55 E HN 0.444 nan 8.360 nan 0.000 0.426 56 V N 4.665 124.555 119.914 -0.039 0.000 2.448 56 V HA 0.310 4.422 4.120 -0.013 0.000 0.295 56 V C 0.385 176.466 176.094 -0.022 0.000 1.025 56 V CA -0.585 61.694 62.300 -0.035 0.000 0.859 56 V CB 1.587 33.383 31.823 -0.046 0.000 0.988 56 V HN 0.785 nan 8.190 nan 0.000 0.431 57 N N 2.633 121.324 118.700 -0.015 0.000 2.454 57 N HA 0.071 4.803 4.740 -0.013 0.000 0.177 57 N C 1.144 176.649 175.510 -0.008 0.000 1.049 57 N CA 0.681 53.725 53.050 -0.009 0.000 0.887 57 N CB 0.983 39.468 38.487 -0.005 0.000 1.095 57 N HN 0.756 nan 8.380 nan 0.000 0.446 58 G N 0.997 109.791 108.800 -0.009 0.000 2.624 58 G HA2 0.136 4.088 3.960 -0.013 0.000 0.217 58 G HA3 0.136 4.088 3.960 -0.013 0.000 0.217 58 G C -0.101 174.792 174.900 -0.010 0.000 1.506 58 G CA -0.167 44.928 45.100 -0.007 0.000 1.072 58 G HN 0.214 nan 8.290 nan 0.000 0.568 59 S N -0.758 114.937 115.700 -0.009 0.000 2.480 59 S HA 0.515 4.977 4.470 -0.013 0.000 0.286 59 S C -0.576 174.014 174.600 -0.016 0.000 1.180 59 S CA -0.667 57.527 58.200 -0.010 0.000 1.075 59 S CB 1.405 64.602 63.200 -0.005 0.000 0.996 59 S HN 0.787 nan 8.310 nan 0.000 0.487 60 L N 3.376 124.587 121.223 -0.021 0.000 2.282 60 L HA 0.641 4.973 4.340 -0.013 0.000 0.288 60 L C -0.497 176.360 176.870 -0.022 0.000 1.033 60 L CA 0.133 54.956 54.840 -0.028 0.000 0.807 60 L CB 1.617 43.651 42.059 -0.040 0.000 1.209 60 L HN 0.806 nan 8.230 nan 0.000 0.423 61 T N 6.451 120.992 114.554 -0.020 0.000 2.947 61 T HA 0.509 4.851 4.350 -0.013 0.000 0.337 61 T C -0.197 174.493 174.700 -0.017 0.000 1.139 61 T CA -0.307 61.785 62.100 -0.014 0.000 0.992 61 T CB 0.211 69.075 68.868 -0.007 0.000 1.043 61 T HN 0.324 nan 8.240 nan 0.000 0.498 62 L N 5.138 126.350 121.223 -0.018 0.000 2.439 62 L HA 0.463 4.795 4.340 -0.013 0.000 0.261 62 L C -1.616 175.245 176.870 -0.015 0.000 1.153 62 L CA -1.988 52.840 54.840 -0.021 0.000 0.808 62 L CB -0.191 41.853 42.059 -0.025 0.000 1.126 62 L HN 0.348 nan 8.230 nan 0.000 0.460 63 P HA 0.146 nan 4.420 nan 0.000 0.269 63 P C -1.087 176.206 177.300 -0.012 0.000 1.209 63 P CA -0.095 62.997 63.100 -0.013 0.000 0.776 63 P CB 0.861 32.550 31.700 -0.019 0.000 0.876 64 V N 2.725 122.641 119.914 0.003 0.000 2.823 64 V HA 0.513 4.625 4.120 -0.013 0.000 0.312 64 V C -0.072 176.046 176.094 0.039 0.000 1.072 64 V CA -0.510 61.801 62.300 0.019 0.000 0.937 64 V CB 1.770 33.613 31.823 0.033 0.000 1.013 64 V HN 0.602 nan 8.190 nan 0.000 0.430 65 Q N 1.361 121.204 119.800 0.072 0.000 2.309 65 Q HA 0.643 4.975 4.340 -0.013 0.000 0.273 65 Q C -1.112 175.116 176.000 0.380 0.000 1.040 65 Q CA -0.480 55.426 55.803 0.172 0.000 0.834 65 Q CB 2.615 31.412 28.738 0.098 0.000 1.345 65 Q HN 1.010 nan 8.270 nan 0.000 0.414 66 T N 0.748 115.513 114.554 0.352 0.000 2.893 66 T HA 0.732 5.074 4.350 -0.013 0.000 0.291 66 T C -1.243 173.483 174.700 0.044 0.000 1.028 66 T CA -0.760 61.491 62.100 0.252 0.000 0.995 66 T CB 1.428 70.371 68.868 0.125 0.000 1.051 66 T HN 0.465 nan 8.240 nan 0.000 0.470 67 L N 2.344 123.404 121.223 -0.272 0.000 2.455 67 L HA 0.587 4.919 4.340 -0.013 0.000 0.264 67 L C -1.032 175.681 176.870 -0.262 0.000 0.968 67 L CA -0.440 54.140 54.840 -0.434 0.000 0.827 67 L CB 2.408 43.785 42.059 -1.136 0.000 1.317 67 L HN 1.040 nan 8.230 nan 0.000 0.407 68 T N 3.262 117.729 114.554 -0.144 0.000 2.824 68 T HA 0.645 4.987 4.350 -0.013 0.000 0.280 68 T C -0.416 174.245 174.700 -0.066 0.000 0.995 68 T CA -0.473 61.583 62.100 -0.073 0.000 1.009 68 T CB 2.303 71.152 68.868 -0.031 0.000 0.955 68 T HN 0.314 nan 8.240 nan 0.000 0.452 69 V N 2.518 122.407 119.914 -0.041 0.000 2.577 69 V HA 0.361 4.473 4.120 -0.013 0.000 0.303 69 V C -0.371 175.726 176.094 0.004 0.000 1.042 69 V CA -0.837 61.451 62.300 -0.021 0.000 0.872 69 V CB 1.908 33.713 31.823 -0.030 0.000 0.998 69 V HN 0.887 nan 8.190 nan 0.000 0.423 70 E N 3.436 123.645 120.200 0.015 0.000 1.936 70 E HA 0.494 4.836 4.350 -0.013 0.000 0.267 70 E C 0.989 177.609 176.600 0.033 0.000 1.076 70 E CA 0.259 56.672 56.400 0.022 0.000 0.870 70 E CB 1.127 30.837 29.700 0.017 0.000 1.093 70 E HN 0.799 nan 8.360 nan 0.000 0.411 71 A N 3.853 126.692 122.820 0.030 0.000 2.178 71 A HA 0.281 4.593 4.320 -0.013 0.000 0.218 71 A C 1.245 178.863 177.584 0.056 0.000 1.157 71 A CA 0.961 53.027 52.037 0.048 0.000 0.689 71 A CB -0.786 18.228 19.000 0.023 0.000 0.787 71 A HN 0.877 nan 8.150 nan 0.000 0.465 72 G N -1.619 107.200 108.800 0.032 0.000 2.655 72 G HA2 -0.033 3.919 3.960 -0.013 0.000 0.680 72 G HA3 -0.033 3.919 3.960 -0.013 0.000 0.680 72 G C 0.128 175.019 174.900 -0.013 0.000 1.302 72 G CA -0.124 44.984 45.100 0.014 0.000 0.872 72 G HN 0.729 nan 8.290 nan 0.000 0.540 73 N N -0.951 117.728 118.700 -0.034 0.000 2.809 73 N HA -0.262 4.470 4.740 -0.013 0.000 0.244 73 N C 1.796 177.265 175.510 -0.068 0.000 1.018 73 N CA 3.584 56.590 53.050 -0.074 0.000 0.917 73 N CB -1.147 37.257 38.487 -0.139 0.000 1.130 73 N HN 2.680 nan 8.380 nan 0.000 0.591 74 G N -0.604 108.177 108.800 -0.031 0.000 2.184 74 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.206 74 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.206 74 G C -0.256 174.655 174.900 0.019 0.000 0.995 74 G CA 0.176 45.271 45.100 -0.009 0.000 0.651 74 G HN 0.401 nan 8.290 nan 0.000 0.511 75 L N 1.784 123.015 121.223 0.013 0.000 2.342 75 L HA 0.760 5.092 4.340 -0.013 0.000 0.285 75 L C 0.404 177.303 176.870 0.049 0.000 1.095 75 L CA -0.617 54.249 54.840 0.044 0.000 0.843 75 L CB 0.947 43.030 42.059 0.040 0.000 1.201 75 L HN 0.307 nan 8.230 nan 0.000 0.445 76 Q N 3.806 123.665 119.800 0.098 0.000 2.260 76 Q HA 0.672 5.004 4.340 -0.013 0.000 0.242 76 Q C -1.612 174.439 176.000 0.085 0.000 0.932 76 Q CA -0.152 55.721 55.803 0.117 0.000 0.891 76 Q CB 1.405 30.270 28.738 0.213 0.000 1.222 76 Q HN 0.659 nan 8.270 nan 0.000 0.453 77 L N 2.486 123.746 121.223 0.062 0.000 2.676 77 L HA 0.315 4.647 4.340 -0.013 0.000 0.262 77 L C -1.634 175.257 176.870 0.035 0.000 0.965 77 L CA 0.186 55.014 54.840 -0.020 0.000 0.920 77 L CB 1.999 43.978 42.059 -0.134 0.000 1.260 77 L HN 0.713 nan 8.230 nan 0.000 0.422 78 Q N 4.905 124.777 119.800 0.121 0.000 2.368 78 Q HA 0.604 4.936 4.340 -0.013 0.000 0.256 78 Q C -1.173 174.869 176.000 0.069 0.000 0.980 78 Q CA -0.491 55.371 55.803 0.099 0.000 0.887 78 Q CB 1.873 30.731 28.738 0.200 0.000 1.221 78 Q HN 0.504 nan 8.270 nan 0.000 0.458 79 L N 1.925 123.134 121.223 -0.023 0.000 2.309 79 L HA 0.514 4.846 4.340 -0.013 0.000 0.282 79 L C -0.042 176.904 176.870 0.128 0.000 1.036 79 L CA -0.327 54.539 54.840 0.043 0.000 0.806 79 L CB 1.729 43.772 42.059 -0.026 0.000 1.220 79 L HN 0.456 nan 8.230 nan 0.000 0.429 80 T N 2.439 117.138 114.554 0.242 0.000 2.930 80 T HA 0.300 4.642 4.350 -0.013 0.000 0.313 80 T C -0.598 174.238 174.700 0.226 0.000 1.019 80 T CA -0.791 61.467 62.100 0.263 0.000 1.004 80 T CB 0.955 69.911 68.868 0.146 0.000 0.987 80 T HN 0.545 nan 8.240 nan 0.000 0.456 81 K N 2.642 123.190 120.400 0.247 0.000 2.164 81 K HA 0.644 4.956 4.320 -0.013 0.000 0.258 81 K C -0.917 175.655 176.600 -0.047 0.000 0.951 81 K CA -0.970 55.297 56.287 -0.033 0.000 0.844 81 K CB 1.507 33.802 32.500 -0.342 0.000 1.099 81 K HN 0.251 nan 8.250 nan 0.000 0.435 82 K N 2.605 122.971 120.400 -0.056 0.000 2.426 82 K HA 0.165 4.477 4.320 -0.013 0.000 0.254 82 K C -0.982 175.587 176.600 -0.051 0.000 0.936 82 K CA -0.794 55.470 56.287 -0.038 0.000 0.801 82 K CB 1.390 33.883 32.500 -0.011 0.000 1.139 82 K HN 0.983 nan 8.250 nan 0.000 0.424 83 N N 2.676 121.344 118.700 -0.053 0.000 2.725 83 N HA -0.281 4.451 4.740 -0.013 0.000 0.251 83 N C 0.123 175.589 175.510 -0.075 0.000 1.031 83 N CA 0.749 53.765 53.050 -0.057 0.000 0.720 83 N CB -0.843 37.616 38.487 -0.046 0.000 0.930 83 N HN 1.008 nan 8.380 nan 0.000 0.543 84 N N -1.619 117.015 118.700 -0.110 0.000 2.758 84 N HA -0.343 4.389 4.740 -0.013 0.000 0.245 84 N C 0.322 175.768 175.510 -0.106 0.000 1.059 84 N CA 1.844 54.814 53.050 -0.134 0.000 0.900 84 N CB -0.467 37.961 38.487 -0.099 0.000 1.145 84 N HN 0.706 nan 8.380 nan 0.000 0.590 85 D N -0.271 120.085 120.400 -0.073 0.000 2.716 85 D HA 0.224 4.855 4.640 -0.013 0.000 0.273 85 D C 0.361 176.697 176.300 0.061 0.000 1.024 85 D CA 0.232 54.218 54.000 -0.022 0.000 0.944 85 D CB 0.515 41.281 40.800 -0.056 0.000 1.186 85 D HN 0.297 nan 8.370 nan 0.000 0.485 86 L N 1.680 122.934 121.223 0.051 0.000 2.313 86 L HA 0.607 4.939 4.340 -0.013 0.000 0.283 86 L C -1.158 175.625 176.870 -0.146 0.000 1.013 86 L CA -0.778 54.080 54.840 0.030 0.000 0.816 86 L CB 1.801 43.949 42.059 0.148 0.000 1.236 86 L HN -0.112 nan 8.230 nan 0.000 0.419 87 V N 5.998 125.692 119.914 -0.367 0.000 2.495 87 V HA 0.561 4.673 4.120 -0.013 0.000 0.298 87 V C -0.690 175.259 176.094 -0.242 0.000 1.031 87 V CA -0.449 61.668 62.300 -0.305 0.000 0.871 87 V CB 1.803 33.439 31.823 -0.312 0.000 0.988 87 V HN 0.774 nan 8.190 nan 0.000 0.432 88 I N 6.274 126.817 120.570 -0.045 0.000 2.353 88 I HA 0.514 4.676 4.170 -0.013 0.000 0.293 88 I C -0.136 176.049 176.117 0.114 0.000 0.992 88 I CA 0.130 61.446 61.300 0.026 0.000 1.268 88 I CB 1.800 39.816 38.000 0.027 0.000 1.387 88 I HN 0.574 nan 8.210 nan 0.000 0.478 89 V N 7.632 127.654 119.914 0.179 0.000 2.435 89 V HA 0.541 4.653 4.120 -0.013 0.000 0.290 89 V C -0.079 176.165 176.094 0.251 0.000 1.030 89 V CA -0.817 61.626 62.300 0.238 0.000 0.881 89 V CB 1.484 33.518 31.823 0.351 0.000 0.983 89 V HN 0.563 nan 8.190 nan 0.000 0.445 90 R N 3.779 124.387 120.500 0.180 0.000 2.393 90 R HA 0.563 4.895 4.340 -0.013 0.000 0.315 90 R C -1.450 174.847 176.300 -0.005 0.000 0.952 90 R CA -0.448 55.701 56.100 0.082 0.000 0.842 90 R CB 1.530 31.875 30.300 0.075 0.000 1.163 90 R HN 0.482 nan 8.270 nan 0.000 0.450 91 F N 2.958 122.691 119.950 -0.362 0.000 2.396 91 F HA 0.443 4.962 4.527 -0.013 0.000 0.343 91 F C 0.211 175.690 175.800 -0.535 0.000 1.104 91 F CA -0.230 57.640 58.000 -0.216 0.000 1.161 91 F CB 0.470 39.463 39.000 -0.012 0.000 1.146 91 F HN 0.352 nan 8.300 nan 0.000 0.522 92 F N -0.378 119.708 119.950 0.227 0.000 2.980 92 F HA 0.719 5.237 4.527 -0.015 0.000 0.335 92 F C 0.808 176.687 175.800 0.130 0.000 1.210 92 F CA -0.612 57.485 58.000 0.162 0.000 0.986 92 F CB 0.297 39.358 39.000 0.102 0.000 1.469 92 F HN 0.672 nan 8.300 nan 0.000 0.519 93 G N 0.653 109.666 108.800 0.356 0.000 2.598 93 G HA2 0.005 3.957 3.960 -0.013 0.000 0.269 93 G HA3 0.005 3.957 3.960 -0.013 0.000 0.269 93 G C -1.006 173.993 174.900 0.164 0.000 1.289 93 G CA -0.181 45.036 45.100 0.195 0.000 0.926 93 G HN 1.002 nan 8.290 nan 0.000 0.567 94 S N -1.182 114.577 115.700 0.098 0.000 2.614 94 S HA 0.571 5.033 4.470 -0.013 0.000 0.275 94 S C -0.198 174.402 174.600 -0.001 0.000 1.161 94 S CA -0.206 58.035 58.200 0.068 0.000 0.969 94 S CB 2.015 65.244 63.200 0.049 0.000 1.059 94 S HN 1.304 nan 8.310 nan 0.000 0.482 95 V N 2.494 122.383 119.914 -0.041 0.000 2.567 95 V HA 0.868 4.980 4.120 -0.013 0.000 0.289 95 V C 0.224 176.189 176.094 -0.215 0.000 1.049 95 V CA -0.568 61.622 62.300 -0.184 0.000 0.969 95 V CB 1.108 32.698 31.823 -0.389 0.000 0.995 95 V HN 1.029 nan 8.190 nan 0.000 0.471 96 S N 2.012 117.573 115.700 -0.232 0.000 2.537 96 S HA 0.599 5.061 4.470 -0.013 0.000 0.270 96 S C -0.578 173.907 174.600 -0.192 0.000 1.142 96 S CA -0.847 57.234 58.200 -0.200 0.000 0.870 96 S CB 1.617 64.743 63.200 -0.124 0.000 1.112 96 S HN 0.799 nan 8.310 nan 0.000 0.466 97 N N -0.079 118.513 118.700 -0.180 0.000 2.806 97 N HA -0.112 4.620 4.740 -0.013 0.000 0.248 97 N C -1.433 174.022 175.510 -0.092 0.000 1.081 97 N CA 0.979 53.962 53.050 -0.112 0.000 0.680 97 N CB -1.644 36.819 38.487 -0.041 0.000 0.941 97 N HN 0.771 nan 8.380 nan 0.000 0.554 98 I N -0.399 120.011 120.570 -0.266 0.000 2.686 98 I HA 0.298 4.459 4.170 -0.013 0.000 0.295 98 I C 0.219 175.996 176.117 -0.566 0.000 1.114 98 I CA -0.768 60.347 61.300 -0.309 0.000 1.038 98 I CB 1.686 39.337 38.000 -0.582 0.000 1.238 98 I HN -0.113 nan 8.210 nan 0.000 0.420 99 Q N 3.719 122.929 119.800 -0.984 0.000 2.260 99 Q HA 0.259 4.591 4.340 -0.013 0.000 0.238 99 Q C 0.874 176.608 176.000 -0.443 0.000 0.948 99 Q CA -0.635 54.573 55.803 -0.991 0.000 0.895 99 Q CB 1.098 28.757 28.738 -1.799 0.000 1.218 99 Q HN 0.698 nan 8.270 nan 0.000 0.470 100 K N -0.244 119.995 120.400 -0.269 0.000 2.304 100 K HA -0.193 4.118 4.320 -0.013 0.000 0.204 100 K C 1.149 177.569 176.600 -0.299 0.000 1.044 100 K CA 1.802 58.030 56.287 -0.098 0.000 0.932 100 K CB -0.190 32.276 32.500 -0.056 0.000 0.735 100 K HN 0.669 nan 8.250 nan 0.000 0.468 101 G N -0.513 108.015 108.800 -0.453 0.000 3.342 101 G HA2 0.059 4.011 3.960 -0.013 0.000 0.252 101 G HA3 0.059 4.011 3.960 -0.013 0.000 0.252 101 G C -0.713 173.910 174.900 -0.462 0.000 1.011 101 G CA -0.679 43.904 45.100 -0.863 0.000 0.869 101 G HN 0.059 nan 8.290 nan 0.000 0.514 102 W N 1.278 122.382 121.300 -0.326 0.000 2.137 102 W HA 0.398 5.048 4.660 -0.017 0.000 0.344 102 W C 0.175 176.628 176.519 -0.110 0.000 1.286 102 W CA -1.340 55.902 57.345 -0.172 0.000 1.240 102 W CB 0.270 29.658 29.460 -0.120 0.000 1.141 102 W HN -0.101 nan 8.180 nan 0.000 0.579 103 N N 2.401 121.176 118.700 0.125 0.000 2.422 103 N HA 0.100 4.832 4.740 -0.013 0.000 0.264 103 N C -0.158 175.412 175.510 0.101 0.000 1.063 103 N CA -0.367 52.741 53.050 0.096 0.000 0.959 103 N CB 0.384 38.916 38.487 0.076 0.000 1.087 103 N HN 0.250 nan 8.380 nan 0.000 0.483 104 M N 1.833 121.510 119.600 0.129 0.000 2.235 104 M HA -0.109 4.363 4.480 -0.013 0.000 0.316 104 M C 1.494 177.858 176.300 0.107 0.000 1.035 104 M CA 0.642 56.008 55.300 0.110 0.000 1.084 104 M CB 0.514 33.185 32.600 0.119 0.000 1.529 104 M HN 0.627 nan 8.290 nan 0.000 0.440 105 S N 0.576 116.314 115.700 0.062 0.000 2.517 105 S HA 0.322 4.784 4.470 -0.013 0.000 0.214 105 S C 0.718 175.358 174.600 0.067 0.000 0.991 105 S CA -0.047 58.179 58.200 0.043 0.000 0.906 105 S CB -0.332 62.857 63.200 -0.018 0.000 0.789 105 S HN 0.824 nan 8.310 nan 0.000 0.513 106 G N 0.715 109.571 108.800 0.093 0.000 2.597 106 G HA2 0.511 4.463 3.960 -0.013 0.000 0.317 106 G HA3 0.511 4.463 3.960 -0.013 0.000 0.317 106 G C -0.656 174.341 174.900 0.161 0.000 1.230 106 G CA -0.715 44.436 45.100 0.085 0.000 0.996 106 G HN 0.164 nan 8.290 nan 0.000 0.490 107 T N 0.939 115.559 114.554 0.110 0.000 2.499 107 T HA -0.137 4.204 4.350 -0.013 0.000 0.208 107 T C -0.263 174.609 174.700 0.287 0.000 1.023 107 T CA 0.920 63.103 62.100 0.138 0.000 1.166 107 T CB -0.034 68.878 68.868 0.073 0.000 0.998 107 T HN 0.305 nan 8.240 nan 0.000 0.447 108 W N 2.403 123.703 121.300 -0.000 0.000 2.129 108 W HA 0.420 5.071 4.660 -0.014 0.000 0.349 108 W C 0.039 176.566 176.519 0.013 0.000 1.279 108 W CA -1.137 56.215 57.345 0.011 0.000 1.306 108 W CB 0.208 29.679 29.460 0.018 0.000 1.140 108 W HN 0.348 nan 8.180 nan 0.000 0.613 109 V N 3.506 123.523 119.914 0.172 0.000 2.572 109 V HA -0.059 4.053 4.120 -0.013 0.000 0.291 109 V C 0.059 176.260 176.094 0.178 0.000 1.039 109 V CA -0.348 62.020 62.300 0.114 0.000 1.055 109 V CB 0.050 31.909 31.823 0.060 0.000 0.969 109 V HN 0.298 nan 8.190 nan 0.000 0.482 110 D N 3.701 124.201 120.400 0.166 0.000 2.382 110 D HA 0.152 4.784 4.640 -0.013 0.000 0.240 110 D C 1.332 177.775 176.300 0.237 0.000 1.146 110 D CA -0.141 53.977 54.000 0.197 0.000 0.897 110 D CB 0.544 41.455 40.800 0.186 0.000 1.197 110 D HN 0.372 nan 8.370 nan 0.000 0.432 111 R N 1.743 122.359 120.500 0.192 0.000 2.133 111 R HA -0.192 4.140 4.340 -0.013 0.000 0.245 111 R C -0.768 175.633 176.300 0.168 0.000 1.137 111 R CA 1.604 57.800 56.100 0.161 0.000 0.947 111 R CB -1.368 29.005 30.300 0.121 0.000 0.865 111 R HN 0.459 nan 8.270 nan 0.000 0.437 112 P HA -0.137 nan 4.420 nan 0.000 0.223 112 P C 0.415 177.711 177.300 -0.006 0.000 1.144 112 P CA 1.362 64.522 63.100 0.099 0.000 0.783 112 P CB 0.051 31.845 31.700 0.158 0.000 0.771 113 F N -1.834 118.177 119.950 0.102 0.000 2.683 113 F HA 0.222 4.742 4.527 -0.012 0.000 0.306 113 F C 1.075 176.993 175.800 0.196 0.000 1.102 113 F CA -0.476 57.610 58.000 0.143 0.000 1.244 113 F CB 0.398 39.483 39.000 0.142 0.000 1.029 113 F HN -0.403 nan 8.300 nan 0.000 0.545 114 R N 2.714 123.377 120.500 0.270 0.000 2.265 114 R HA 0.268 4.600 4.340 -0.013 0.000 0.314 114 R C -2.441 173.964 176.300 0.174 0.000 1.053 114 R CA -1.669 54.544 56.100 0.189 0.000 0.931 114 R CB 0.239 30.616 30.300 0.128 0.000 1.024 114 R HN -0.097 nan 8.270 nan 0.000 0.457 115 P HA -0.005 nan 4.420 nan 0.000 0.272 115 P C -0.118 177.234 177.300 0.086 0.000 1.230 115 P CA 0.051 63.241 63.100 0.150 0.000 0.788 115 P CB 0.868 32.587 31.700 0.031 0.000 0.949 116 A N 1.907 124.781 122.820 0.090 0.000 1.855 116 A HA 0.271 4.583 4.320 -0.013 0.000 0.213 116 A C 1.258 178.866 177.584 0.039 0.000 1.195 116 A CA 1.524 53.596 52.037 0.059 0.000 0.610 116 A CB -0.967 18.067 19.000 0.057 0.000 0.837 116 A HN 0.711 nan 8.150 nan 0.000 0.444 117 A N -0.951 121.893 122.820 0.041 0.000 2.320 117 A HA 0.583 4.895 4.320 -0.013 0.000 0.334 117 A C 0.077 177.655 177.584 -0.010 0.000 1.147 117 A CA -0.343 51.703 52.037 0.016 0.000 0.820 117 A CB 0.716 19.728 19.000 0.021 0.000 1.218 117 A HN 0.916 nan 8.150 nan 0.000 0.482 118 V N 0.747 120.641 119.914 -0.033 0.000 2.814 118 V HA 0.156 4.268 4.120 -0.013 0.000 0.307 118 V C -0.168 175.875 176.094 -0.085 0.000 1.089 118 V CA 1.037 63.298 62.300 -0.065 0.000 1.212 118 V CB 0.714 32.503 31.823 -0.056 0.000 0.912 118 V HN 0.942 nan 8.190 nan 0.000 0.497 119 Q N 3.898 123.614 119.800 -0.140 0.000 2.290 119 Q HA 0.454 4.786 4.340 -0.013 0.000 0.269 119 Q C -0.703 175.222 176.000 -0.124 0.000 1.016 119 Q CA -0.226 55.487 55.803 -0.151 0.000 0.754 119 Q CB 2.105 30.709 28.738 -0.224 0.000 1.247 119 Q HN 0.936 nan 8.270 nan 0.000 0.451 120 S N 3.000 118.645 115.700 -0.093 0.000 2.475 120 S HA 0.723 5.184 4.470 -0.013 0.000 0.281 120 S C -0.279 174.293 174.600 -0.046 0.000 1.198 120 S CA -0.732 57.444 58.200 -0.040 0.000 1.063 120 S CB 0.401 63.476 63.200 -0.208 0.000 0.972 120 S HN 0.484 nan 8.310 nan 0.000 0.486 121 L N 2.227 123.484 121.223 0.057 0.000 2.342 121 L HA 0.691 5.023 4.340 -0.013 0.000 0.271 121 L C -0.771 176.030 176.870 -0.115 0.000 1.008 121 L CA -1.279 53.574 54.840 0.022 0.000 0.818 121 L CB 1.604 43.797 42.059 0.225 0.000 1.296 121 L HN 0.382 nan 8.230 nan 0.000 0.427 122 V N 1.306 121.021 119.914 -0.333 0.000 2.347 122 V HA 0.628 4.740 4.120 -0.013 0.000 0.280 122 V C 0.658 176.203 176.094 -0.915 0.000 1.021 122 V CA -0.327 61.658 62.300 -0.525 0.000 0.847 122 V CB 0.982 32.577 31.823 -0.380 0.000 0.990 122 V HN 0.914 nan 8.190 nan 0.000 0.444 123 G N 2.520 110.407 108.800 -1.521 0.000 2.531 123 G HA2 0.563 4.515 3.960 -0.013 0.000 0.313 123 G HA3 0.563 4.515 3.960 -0.013 0.000 0.313 123 G C -1.007 173.180 174.900 -1.188 0.000 1.238 123 G CA -0.381 43.685 45.100 -1.722 0.000 0.994 123 G HN 0.759 nan 8.290 nan 0.000 0.493 124 H N -0.894 117.798 119.070 -0.629 0.000 2.930 124 H HA 0.429 4.978 4.556 -0.012 0.000 0.371 124 H C -1.331 173.984 175.328 -0.020 0.000 1.169 124 H CA -0.692 55.175 56.048 -0.303 0.000 1.157 124 H CB 1.974 31.619 29.762 -0.195 0.000 1.789 124 H HN 0.205 nan 8.280 nan 0.000 0.547 125 F N 1.882 121.564 119.950 -0.445 0.000 2.420 125 F HA 0.366 4.884 4.527 -0.014 0.000 0.352 125 F C 0.896 176.434 175.800 -0.437 0.000 1.108 125 F CA -0.360 57.485 58.000 -0.258 0.000 1.162 125 F CB 1.024 39.960 39.000 -0.108 0.000 1.118 125 F HN 0.533 nan 8.300 nan 0.000 0.510 126 A N 2.668 125.529 122.820 0.069 0.000 2.492 126 A HA 0.449 4.761 4.320 -0.013 0.000 0.254 126 A C 1.116 178.743 177.584 0.072 0.000 1.091 126 A CA 0.306 52.389 52.037 0.077 0.000 0.768 126 A CB -0.768 18.306 19.000 0.124 0.000 1.028 126 A HN 1.586 nan 8.150 nan 0.000 0.498 127 G N 2.055 110.913 108.800 0.096 0.000 2.225 127 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.264 127 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.264 127 G C 0.133 175.081 174.900 0.080 0.000 1.060 127 G CA 0.776 45.930 45.100 0.090 0.000 0.833 127 G HN 1.023 nan 8.290 nan 0.000 0.498 128 R N -1.832 118.726 120.500 0.097 0.000 2.747 128 R HA 0.393 4.725 4.340 -0.013 0.000 0.272 128 R C -0.339 176.102 176.300 0.236 0.000 1.032 128 R CA -0.756 55.409 56.100 0.109 0.000 0.896 128 R CB 0.588 30.929 30.300 0.069 0.000 1.253 128 R HN 0.006 nan 8.270 nan 0.000 0.461 129 D N 0.204 120.737 120.400 0.220 0.000 2.355 129 D HA -0.011 4.621 4.640 -0.013 0.000 0.206 129 D C 0.103 176.581 176.300 0.296 0.000 1.010 129 D CA 0.818 54.981 54.000 0.270 0.000 0.875 129 D CB 0.262 41.151 40.800 0.148 0.000 0.966 129 D HN 0.573 nan 8.370 nan 0.000 0.512 130 T N -0.940 113.776 114.554 0.269 0.000 2.937 130 T HA 0.269 4.611 4.350 -0.013 0.000 0.316 130 T C 0.445 175.438 174.700 0.489 0.000 1.079 130 T CA -0.419 61.895 62.100 0.358 0.000 1.131 130 T CB 1.624 70.691 68.868 0.332 0.000 1.000 130 T HN -0.115 nan 8.240 nan 0.000 0.549 131 S N 1.072 117.000 115.700 0.380 0.000 2.704 131 S HA 0.882 5.344 4.470 -0.013 0.000 0.296 131 S C -1.407 173.240 174.600 0.078 0.000 1.138 131 S CA -1.065 57.208 58.200 0.122 0.000 0.875 131 S CB 0.971 64.208 63.200 0.061 0.000 1.151 131 S HN 0.971 nan 8.310 nan 0.000 0.500 132 F N -0.049 119.691 119.950 -0.350 0.000 2.713 132 F HA 0.817 5.338 4.527 -0.010 0.000 0.311 132 F C -1.070 174.538 175.800 -0.319 0.000 1.141 132 F CA -1.025 56.737 58.000 -0.396 0.000 0.939 132 F CB 0.773 39.373 39.000 -0.666 0.000 1.325 132 F HN 0.865 nan 8.300 nan 0.000 0.453 133 H N 0.652 119.523 119.070 -0.331 0.000 2.928 133 H HA 0.842 5.390 4.556 -0.012 0.000 0.371 133 H C -1.560 173.734 175.328 -0.057 0.000 1.186 133 H CA -1.132 54.746 56.048 -0.282 0.000 1.134 133 H CB 2.068 31.697 29.762 -0.222 0.000 1.824 133 H HN 0.945 nan 8.280 nan 0.000 0.554 134 I N -1.052 119.627 120.570 0.182 0.000 2.730 134 I HA 0.471 4.633 4.170 -0.013 0.000 0.298 134 I C -1.140 175.143 176.117 0.276 0.000 1.089 134 I CA -0.868 60.550 61.300 0.195 0.000 1.041 134 I CB 2.417 40.594 38.000 0.295 0.000 1.235 134 I HN 0.517 nan 8.210 nan 0.000 0.423 135 D N 5.684 126.240 120.400 0.261 0.000 2.373 135 D HA 0.448 5.080 4.640 -0.013 0.000 0.227 135 D C -0.214 176.108 176.300 0.035 0.000 1.091 135 D CA -0.014 54.081 54.000 0.158 0.000 0.840 135 D CB 1.720 42.639 40.800 0.198 0.000 1.060 135 D HN 0.486 nan 8.370 nan 0.000 0.502 136 I N 3.367 123.895 120.570 -0.069 0.000 2.416 136 I HA 0.096 4.258 4.170 -0.013 0.000 0.288 136 I C 0.854 176.873 176.117 -0.164 0.000 1.051 136 I CA -0.302 60.898 61.300 -0.167 0.000 1.375 136 I CB 0.335 38.156 38.000 -0.297 0.000 1.407 136 I HN 0.181 nan 8.210 nan 0.000 0.516 137 N N 7.505 126.110 118.700 -0.158 0.000 2.381 137 N HA 0.435 5.167 4.740 -0.013 0.000 0.294 137 N C -2.391 173.052 175.510 -0.112 0.000 1.216 137 N CA -1.789 51.190 53.050 -0.119 0.000 0.803 137 N CB 1.744 40.178 38.487 -0.088 0.000 1.372 137 N HN 0.169 nan 8.380 nan 0.000 0.500 138 P HA -0.230 nan 4.420 nan 0.000 0.216 138 P C 0.883 178.178 177.300 -0.007 0.000 1.153 138 P CA 1.812 64.903 63.100 -0.015 0.000 0.858 138 P CB -0.113 31.592 31.700 0.008 0.000 0.789 139 N N -0.077 118.607 118.700 -0.027 0.000 2.364 139 N HA -0.110 4.622 4.740 -0.013 0.000 0.183 139 N C 1.527 177.016 175.510 -0.035 0.000 1.022 139 N CA 1.951 55.013 53.050 0.020 0.000 0.883 139 N CB -1.335 37.184 38.487 0.054 0.000 0.965 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 G N -0.933 107.726 108.800 -0.235 0.000 2.184 140 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.206 140 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.206 140 G C -0.056 174.367 174.900 -0.794 0.000 0.995 140 G CA 0.222 45.164 45.100 -0.264 0.000 0.651 140 G HN 0.790 nan 8.290 nan 0.000 0.511 141 S N -0.301 114.556 115.700 -1.405 0.000 2.603 141 S HA 0.729 5.191 4.470 -0.013 0.000 0.268 141 S C 0.136 174.345 174.600 -0.650 0.000 1.317 141 S CA -0.362 56.824 58.200 -1.690 0.000 1.012 141 S CB 1.892 64.277 63.200 -1.357 0.000 0.926 141 S HN 0.588 nan 8.310 nan 0.000 0.539 142 I N 1.988 122.329 120.570 -0.381 0.000 2.464 142 I HA 0.222 4.384 4.170 -0.013 0.000 0.277 142 I C 0.403 176.539 176.117 0.032 0.000 1.040 142 I CA -0.462 60.769 61.300 -0.114 0.000 1.153 142 I CB 1.483 39.454 38.000 -0.048 0.000 1.274 142 I HN 0.836 nan 8.210 nan 0.000 0.469 143 T N 2.342 116.955 114.554 0.098 0.000 2.897 143 T HA 0.154 4.496 4.350 -0.013 0.000 0.294 143 T C -0.387 174.446 174.700 0.221 0.000 1.004 143 T CA -0.508 61.697 62.100 0.175 0.000 1.106 143 T CB 1.570 70.610 68.868 0.286 0.000 0.949 143 T HN 0.528 nan 8.240 nan 0.000 0.520 144 W N 4.029 125.259 121.300 -0.117 0.000 2.365 144 W HA 0.439 5.095 4.660 -0.006 0.000 0.316 144 W C -1.846 174.411 176.519 -0.437 0.000 1.164 144 W CA -1.596 55.672 57.345 -0.128 0.000 1.204 144 W CB 1.197 30.602 29.460 -0.092 0.000 1.213 144 W HN 0.885 nan 8.180 nan 0.000 0.539 145 W N 5.170 125.997 121.300 -0.787 0.000 1.232 145 W HA 0.361 5.015 4.660 -0.010 0.000 0.294 145 W C 0.465 176.521 176.519 -0.772 0.000 0.854 145 W CA -0.432 56.492 57.345 -0.701 0.000 2.354 145 W CB 0.559 29.573 29.460 -0.744 0.000 1.496 145 W HN 0.418 nan 8.180 nan 0.000 0.511 146 G N 0.299 108.580 108.800 -0.865 0.000 2.705 146 G HA2 0.715 4.667 3.960 -0.013 0.000 0.299 146 G HA3 0.715 4.667 3.960 -0.013 0.000 0.299 146 G C -0.276 174.787 174.900 0.272 0.000 1.315 146 G CA -0.629 44.368 45.100 -0.172 0.000 1.045 146 G HN 0.151 nan 8.290 nan 0.000 0.517 147 A N -0.416 122.605 122.820 0.334 0.000 2.386 147 A HA 0.336 4.648 4.320 -0.013 0.000 0.246 147 A C 0.628 178.342 177.584 0.217 0.000 1.089 147 A CA -0.463 51.712 52.037 0.230 0.000 0.790 147 A CB 0.007 19.103 19.000 0.161 0.000 1.042 147 A HN 0.650 nan 8.150 nan 0.000 0.497 148 N N 1.112 119.833 118.700 0.034 0.000 2.434 148 N HA 0.079 4.811 4.740 -0.013 0.000 0.268 148 N C -0.716 174.726 175.510 -0.115 0.000 1.256 148 N CA 0.191 53.179 53.050 -0.103 0.000 0.914 148 N CB 0.415 38.795 38.487 -0.178 0.000 1.088 148 N HN 0.360 nan 8.380 nan 0.000 0.478 149 I N 1.826 122.286 120.570 -0.184 0.000 2.353 149 I HA 0.102 4.263 4.170 -0.013 0.000 0.293 149 I C 0.831 176.829 176.117 -0.199 0.000 0.992 149 I CA -0.450 60.729 61.300 -0.203 0.000 1.268 149 I CB 1.040 38.873 38.000 -0.279 0.000 1.387 149 I HN 0.409 nan 8.210 nan 0.000 0.478 150 D N 5.032 125.337 120.400 -0.159 0.000 2.377 150 D HA 0.095 4.727 4.640 -0.013 0.000 0.245 150 D C 1.345 177.574 176.300 -0.118 0.000 1.196 150 D CA -0.252 53.672 54.000 -0.126 0.000 0.962 150 D CB 1.093 41.830 40.800 -0.105 0.000 1.127 150 D HN 0.532 nan 8.370 nan 0.000 0.471 151 K N -0.424 119.923 120.400 -0.088 0.000 2.127 151 K HA -0.176 4.135 4.320 -0.013 0.000 0.208 151 K C 0.868 177.423 176.600 -0.075 0.000 1.047 151 K CA 1.027 57.270 56.287 -0.073 0.000 0.927 151 K CB -0.888 31.581 32.500 -0.052 0.000 0.716 151 K HN 0.296 nan 8.250 nan 0.000 0.450 152 T N 4.518 119.026 114.554 -0.077 0.000 2.754 152 T HA 0.127 4.469 4.350 -0.013 0.000 0.282 152 T C -2.257 172.385 174.700 -0.096 0.000 0.923 152 T CA -2.001 60.054 62.100 -0.075 0.000 1.164 152 T CB 0.482 69.309 68.868 -0.069 0.000 0.873 152 T HN 0.177 nan 8.240 nan 0.000 0.537 153 P HA 0.385 nan 4.420 nan 0.000 0.274 153 P C -0.858 176.388 177.300 -0.089 0.000 1.237 153 P CA -0.488 62.558 63.100 -0.089 0.000 0.793 153 P CB 0.810 32.477 31.700 -0.055 0.000 0.977 154 I N 0.722 121.235 120.570 -0.094 0.000 2.545 154 I HA 0.429 4.591 4.170 -0.013 0.000 0.292 154 I C 0.265 176.432 176.117 0.084 0.000 1.040 154 I CA -0.973 60.282 61.300 -0.075 0.000 1.068 154 I CB 1.767 39.572 38.000 -0.325 0.000 1.251 154 I HN 0.308 nan 8.210 nan 0.000 0.424 155 A N 3.443 126.339 122.820 0.127 0.000 2.440 155 A HA 0.587 4.899 4.320 -0.013 0.000 0.251 155 A C 0.188 177.946 177.584 0.290 0.000 1.089 155 A CA -0.053 52.093 52.037 0.182 0.000 0.779 155 A CB -0.216 18.872 19.000 0.147 0.000 1.022 155 A HN 0.745 nan 8.150 nan 0.000 0.492 156 T N 1.574 116.288 114.554 0.267 0.000 2.833 156 T HA 0.696 5.038 4.350 -0.013 0.000 0.297 156 T C -0.228 174.654 174.700 0.304 0.000 1.015 156 T CA -0.984 61.305 62.100 0.314 0.000 0.963 156 T CB 0.957 69.967 68.868 0.237 0.000 0.955 156 T HN 0.631 nan 8.240 nan 0.000 0.449 157 R N 1.499 122.128 120.500 0.215 0.000 2.923 157 R HA 0.971 5.303 4.340 -0.013 0.000 0.252 157 R C 0.306 176.561 176.300 -0.075 0.000 1.130 157 R CA -0.545 55.590 56.100 0.058 0.000 1.043 157 R CB 1.436 31.764 30.300 0.046 0.000 1.205 157 R HN 1.257 nan 8.270 nan 0.000 0.495 158 G N 0.886 109.576 108.800 -0.183 0.000 2.453 158 G HA2 -0.113 3.839 3.960 -0.013 0.000 0.665 158 G HA3 -0.113 3.839 3.960 -0.013 0.000 0.665 158 G C -1.574 173.140 174.900 -0.311 0.000 1.411 158 G CA -1.006 43.911 45.100 -0.305 0.000 0.889 158 G HN 0.382 nan 8.290 nan 0.000 0.651 159 N N -0.156 118.416 118.700 -0.214 0.000 2.421 159 N HA 0.742 5.474 4.740 -0.013 0.000 0.285 159 N C 0.588 176.040 175.510 -0.096 0.000 1.027 159 N CA 0.657 53.657 53.050 -0.083 0.000 0.918 159 N CB 1.875 40.337 38.487 -0.042 0.000 1.152 159 N HN 0.997 nan 8.380 nan 0.000 0.485 160 G N -0.467 108.364 108.800 0.052 0.000 2.537 160 G HA2 0.640 4.592 3.960 -0.013 0.000 0.323 160 G HA3 0.640 4.592 3.960 -0.013 0.000 0.323 160 G C -1.173 173.786 174.900 0.099 0.000 1.207 160 G CA -0.583 44.560 45.100 0.073 0.000 0.976 160 G HN 0.522 nan 8.290 nan 0.000 0.487 161 S N -0.925 114.818 115.700 0.072 0.000 2.572 161 S HA 0.706 5.168 4.470 -0.013 0.000 0.274 161 S C -1.179 173.433 174.600 0.019 0.000 1.150 161 S CA -0.874 57.322 58.200 -0.006 0.000 0.944 161 S CB 1.115 64.251 63.200 -0.106 0.000 1.071 161 S HN 1.437 nan 8.310 nan 0.000 0.479 162 Y N -0.406 119.820 120.300 -0.124 0.000 2.544 162 Y HA 0.835 5.377 4.550 -0.013 0.000 0.342 162 Y C -1.679 174.172 175.900 -0.082 0.000 1.062 162 Y CA -1.915 56.093 58.100 -0.153 0.000 1.023 162 Y CB 0.591 39.027 38.460 -0.040 0.000 1.308 162 Y HN 0.476 nan 8.280 nan 0.000 0.457 163 F N 3.559 123.562 119.950 0.089 0.000 2.467 163 F HA 0.245 4.764 4.527 -0.013 0.000 0.362 163 F C 1.186 177.042 175.800 0.093 0.000 1.090 163 F CA -0.904 57.105 58.000 0.016 0.000 1.202 163 F CB 1.021 40.035 39.000 0.023 0.000 1.113 163 F HN 0.708 nan 8.300 nan 0.000 0.541 164 I N 2.538 123.240 120.570 0.221 0.000 2.353 164 I HA -0.147 4.015 4.170 -0.013 0.000 0.248 164 I C 1.235 177.441 176.117 0.149 0.000 1.119 164 I CA 1.183 62.592 61.300 0.181 0.000 1.417 164 I CB -0.419 37.609 38.000 0.047 0.000 1.078 164 I HN 0.516 nan 8.210 nan 0.000 0.421 165 K N 0.000 120.456 120.400 0.094 0.000 2.780 165 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 165 K CA 0.000 56.317 56.287 0.050 0.000 0.838 165 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543