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 3lz7_1_D DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLLEH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.663 176.870 -0.345 0.000 1.165 2 L CA 0.000 54.531 54.840 -0.515 0.000 0.813 2 L CB 0.000 41.491 42.059 -0.947 0.000 0.961 3 W N 2.365 123.716 121.300 0.086 0.000 2.216 3 W HA 0.356 5.016 4.660 -0.000 0.000 0.326 3 W C 1.104 177.666 176.519 0.072 0.000 1.319 3 W CA -0.253 57.160 57.345 0.113 0.000 1.213 3 W CB 0.454 30.019 29.460 0.175 0.000 1.171 3 W HN -0.091 nan 8.180 nan 0.000 0.557 4 K N 1.571 122.162 120.400 0.317 0.000 2.355 4 K HA 0.121 4.440 4.320 -0.001 0.000 0.198 4 K C 0.132 176.830 176.600 0.163 0.000 1.039 4 K CA 0.229 56.625 56.287 0.181 0.000 1.075 4 K CB 0.434 33.013 32.500 0.131 0.000 0.870 4 K HN 0.335 nan 8.250 nan 0.000 0.540 5 K N 1.489 122.022 120.400 0.222 0.000 2.207 5 K HA 0.148 4.468 4.320 -0.001 0.000 0.255 5 K C -0.213 176.493 176.600 0.178 0.000 0.941 5 K CA -0.469 55.919 56.287 0.169 0.000 0.825 5 K CB 1.956 34.543 32.500 0.145 0.000 1.119 5 K HN -0.063 nan 8.250 nan 0.000 0.430 6 T N 0.423 115.011 114.554 0.058 0.000 2.910 6 T HA 0.585 4.935 4.350 -0.001 0.000 0.293 6 T C -0.349 174.339 174.700 -0.021 0.000 1.015 6 T CA -0.375 61.671 62.100 -0.090 0.000 1.094 6 T CB 0.028 68.846 68.868 -0.084 0.000 0.968 6 T HN 0.491 nan 8.240 nan 0.000 0.521 7 F N -0.901 118.926 119.950 -0.205 0.000 2.770 7 F HA 0.672 5.198 4.527 -0.001 0.000 0.313 7 F C -0.778 174.886 175.800 -0.227 0.000 1.154 7 F CA -0.855 57.005 58.000 -0.233 0.000 0.923 7 F CB 0.891 39.691 39.000 -0.334 0.000 1.301 7 F HN 0.859 nan 8.300 nan 0.000 0.449 8 T N -0.733 113.884 114.554 0.106 0.000 2.916 8 T HA 0.543 4.892 4.350 -0.001 0.000 0.292 8 T C 0.466 175.273 174.700 0.179 0.000 1.055 8 T CA -0.925 61.241 62.100 0.110 0.000 1.009 8 T CB 1.760 70.662 68.868 0.056 0.000 1.118 8 T HN 0.874 nan 8.240 nan 0.000 0.497 9 L N 0.365 121.716 121.223 0.213 0.000 2.042 9 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 9 L C 2.936 179.848 176.870 0.070 0.000 1.076 9 L CA 1.845 56.777 54.840 0.153 0.000 0.749 9 L CB -0.525 41.636 42.059 0.169 0.000 0.893 9 L HN 0.903 nan 8.230 nan 0.000 0.432 10 E N 0.728 120.966 120.200 0.062 0.000 2.051 10 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 10 E C 1.881 178.492 176.600 0.018 0.000 0.991 10 E CA 1.618 58.037 56.400 0.033 0.000 0.799 10 E CB -0.019 29.699 29.700 0.029 0.000 0.748 10 E HN 0.536 nan 8.360 nan 0.000 0.449 11 N N 0.011 118.724 118.700 0.022 0.000 2.166 11 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 11 N C 1.996 177.494 175.510 -0.019 0.000 1.019 11 N CA 0.943 53.996 53.050 0.006 0.000 0.856 11 N CB -0.033 38.464 38.487 0.017 0.000 0.993 11 N HN 0.184 nan 8.380 nan 0.000 0.426 12 L N 0.915 122.119 121.223 -0.032 0.000 2.056 12 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 12 L C 1.952 178.784 176.870 -0.063 0.000 1.078 12 L CA 0.796 55.583 54.840 -0.088 0.000 0.749 12 L CB -0.446 41.519 42.059 -0.156 0.000 0.901 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 N N -0.365 118.315 118.700 -0.033 0.000 2.120 13 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 13 N C 1.913 177.410 175.510 -0.020 0.000 1.024 13 N CA 1.025 54.061 53.050 -0.022 0.000 0.852 13 N CB -0.159 38.325 38.487 -0.004 0.000 1.003 13 N HN 0.307 nan 8.380 nan 0.000 0.424 14 Q N 1.031 120.821 119.800 -0.016 0.000 2.050 14 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 14 Q C 2.148 178.135 176.000 -0.022 0.000 0.980 14 Q CA 0.766 56.560 55.803 -0.014 0.000 0.840 14 Q CB -0.559 28.173 28.738 -0.010 0.000 0.898 14 Q HN 0.322 nan 8.270 nan 0.000 0.424 15 L N -0.030 121.174 121.223 -0.032 0.000 2.187 15 L HA -0.145 4.194 4.340 -0.001 0.000 0.213 15 L C 1.922 178.769 176.870 -0.039 0.000 1.100 15 L CA 1.732 56.548 54.840 -0.038 0.000 0.765 15 L CB -0.600 41.427 42.059 -0.054 0.000 0.904 15 L HN 0.153 nan 8.230 nan 0.000 0.437 16 C N 0.010 119.286 119.300 -0.040 0.000 2.626 16 C HA 0.232 4.691 4.460 -0.001 0.000 0.266 16 C C 1.599 176.577 174.990 -0.020 0.000 1.317 16 C CA 0.063 59.060 59.018 -0.036 0.000 1.716 16 C CB -1.826 25.889 27.740 -0.043 0.000 1.819 16 C HN 0.714 nan 8.230 nan 0.000 0.578 17 S N 1.220 116.910 115.700 -0.016 0.000 2.593 17 S HA 0.216 4.686 4.470 -0.001 0.000 0.269 17 S C 0.389 174.985 174.600 -0.006 0.000 1.334 17 S CA 0.069 58.265 58.200 -0.006 0.000 1.015 17 S CB 0.083 63.281 63.200 -0.004 0.000 0.912 17 S HN 0.519 nan 8.310 nan 0.000 0.541 18 N N -0.226 118.475 118.700 0.002 0.000 2.727 18 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 18 N C -0.295 175.207 175.510 -0.013 0.000 1.048 18 N CA 1.033 54.080 53.050 -0.004 0.000 0.714 18 N CB -1.526 36.954 38.487 -0.011 0.000 0.959 18 N HN 1.086 nan 8.380 nan 0.000 0.544 19 S N -2.772 112.927 115.700 -0.003 0.000 2.840 19 S HA 0.849 5.318 4.470 -0.001 0.000 0.307 19 S C 1.272 175.882 174.600 0.017 0.000 1.180 19 S CA -0.311 57.883 58.200 -0.011 0.000 0.846 19 S CB 0.882 64.072 63.200 -0.016 0.000 1.233 19 S HN 0.415 nan 8.310 nan 0.000 0.548 20 A N 0.585 123.411 122.820 0.009 0.000 1.940 20 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 20 A C 2.066 179.687 177.584 0.061 0.000 1.176 20 A CA 2.028 54.092 52.037 0.046 0.000 0.631 20 A CB -1.503 17.506 19.000 0.015 0.000 0.814 20 A HN 0.894 nan 8.150 nan 0.000 0.446 21 V N 0.958 120.886 119.914 0.023 0.000 2.255 21 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 21 V C 3.016 179.122 176.094 0.020 0.000 1.051 21 V CA 2.576 64.881 62.300 0.009 0.000 1.018 21 V CB -1.248 30.567 31.823 -0.013 0.000 0.641 21 V HN 0.812 nan 8.190 nan 0.000 0.445 22 S N -0.320 115.398 115.700 0.030 0.000 2.383 22 S HA -0.282 4.187 4.470 -0.001 0.000 0.227 22 S C 1.968 176.603 174.600 0.058 0.000 1.026 22 S CA 1.635 59.854 58.200 0.032 0.000 0.981 22 S CB -0.783 62.434 63.200 0.028 0.000 0.818 22 S HN 0.723 nan 8.310 nan 0.000 0.472 23 H N 1.561 120.619 119.070 -0.020 0.000 2.422 23 H HA 0.138 4.693 4.556 -0.001 0.000 0.298 23 H C 1.468 176.784 175.328 -0.021 0.000 1.098 23 H CA 1.643 57.679 56.048 -0.020 0.000 1.315 23 H CB -0.391 29.357 29.762 -0.024 0.000 1.382 23 H HN 0.400 nan 8.280 nan 0.000 0.523 24 L N -1.000 120.202 121.223 -0.035 0.000 2.592 24 L HA 0.184 4.524 4.340 -0.001 0.000 0.227 24 L C 1.541 178.369 176.870 -0.069 0.000 1.127 24 L CA 0.439 55.226 54.840 -0.088 0.000 0.884 24 L CB 0.153 42.190 42.059 -0.037 0.000 1.065 24 L HN 0.580 nan 8.230 nan 0.000 0.457 25 G N 1.016 109.785 108.800 -0.052 0.000 2.168 25 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.257 25 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.257 25 G C 0.311 175.200 174.900 -0.019 0.000 0.997 25 G CA -0.028 45.051 45.100 -0.034 0.000 0.708 25 G HN 0.328 nan 8.290 nan 0.000 0.520 26 I N 0.472 121.033 120.570 -0.014 0.000 2.588 26 I HA 0.368 4.538 4.170 -0.001 0.000 0.283 26 I C 0.607 176.721 176.117 -0.004 0.000 1.119 26 I CA 0.158 61.454 61.300 -0.008 0.000 1.419 26 I CB 1.211 39.205 38.000 -0.009 0.000 1.394 26 I HN 0.294 nan 8.210 nan 0.000 0.562 27 E N 6.717 126.918 120.200 0.002 0.000 2.256 27 E HA 0.342 4.691 4.350 -0.001 0.000 0.268 27 E C -1.077 175.531 176.600 0.014 0.000 0.877 27 E CA -0.858 55.546 56.400 0.007 0.000 0.757 27 E CB 1.320 31.027 29.700 0.013 0.000 1.183 27 E HN 0.351 nan 8.360 nan 0.000 0.418 28 I N 4.391 124.965 120.570 0.005 0.000 2.517 28 I HA -0.002 4.168 4.170 -0.001 0.000 0.285 28 I C 1.155 177.305 176.117 0.056 0.000 1.106 28 I CA 0.433 61.742 61.300 0.014 0.000 1.402 28 I CB 0.255 38.237 38.000 -0.029 0.000 1.399 28 I HN 0.629 nan 8.210 nan 0.000 0.535 29 S N 3.911 119.664 115.700 0.089 0.000 2.575 29 S HA 0.617 5.087 4.470 -0.001 0.000 0.230 29 S C 0.555 175.230 174.600 0.123 0.000 1.062 29 S CA 0.270 58.528 58.200 0.097 0.000 0.913 29 S CB 0.852 64.103 63.200 0.086 0.000 0.837 29 S HN 0.844 nan 8.310 nan 0.000 0.487 30 A N 0.701 123.633 122.820 0.186 0.000 2.586 30 A HA 0.704 5.023 4.320 -0.001 0.000 0.291 30 A C -1.616 176.079 177.584 0.184 0.000 1.062 30 A CA -0.945 51.181 52.037 0.150 0.000 0.666 30 A CB 0.472 19.616 19.000 0.239 0.000 1.281 30 A HN 1.049 nan 8.150 nan 0.000 0.421 31 F N -1.408 118.423 119.950 -0.198 0.000 2.668 31 F HA 0.892 5.419 4.527 -0.001 0.000 0.309 31 F C 0.145 175.282 175.800 -1.105 0.000 1.117 31 F CA -0.203 57.374 58.000 -0.704 0.000 0.951 31 F CB 1.014 39.849 39.000 -0.276 0.000 1.323 31 F HN 1.140 nan 8.300 nan 0.000 0.451 32 G N 0.306 108.187 108.800 -1.532 0.000 3.251 32 G HA2 0.387 4.346 3.960 -0.001 0.000 0.248 32 G HA3 0.387 4.346 3.960 -0.001 0.000 0.248 32 G C -0.265 174.577 174.900 -0.097 0.000 1.320 32 G CA -0.665 43.956 45.100 -0.798 0.000 0.982 32 G HN 0.763 nan 8.290 nan 0.000 0.575 33 E N -0.053 120.152 120.200 0.007 0.000 2.110 33 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 33 E C 0.395 176.899 176.600 -0.161 0.000 0.988 33 E CA 1.579 58.000 56.400 0.035 0.000 0.804 33 E CB 0.147 29.870 29.700 0.039 0.000 0.745 33 E HN 0.545 nan 8.360 nan 0.000 0.458 34 D N -1.539 118.819 120.400 -0.070 0.000 2.712 34 D HA 0.024 4.664 4.640 -0.001 0.000 0.300 34 D C -0.365 176.086 176.300 0.253 0.000 1.521 34 D CA -0.469 53.473 54.000 -0.097 0.000 0.790 34 D CB -0.758 40.022 40.800 -0.033 0.000 1.155 34 D HN 0.237 nan 8.370 nan 0.000 0.456 35 W N -0.194 121.343 121.300 0.396 0.000 3.146 35 W HA 0.721 5.381 4.660 -0.001 0.000 0.319 35 W C -2.192 174.698 176.519 0.619 0.000 1.258 35 W CA -1.326 56.294 57.345 0.460 0.000 1.189 35 W CB 0.634 30.263 29.460 0.281 0.000 1.412 35 W HN -0.123 nan 8.180 nan 0.000 0.567 36 I N 0.967 121.975 120.570 0.730 0.000 2.827 36 I HA 0.430 4.599 4.170 -0.001 0.000 0.298 36 I C -1.159 175.232 176.117 0.457 0.000 1.235 36 I CA -0.445 61.122 61.300 0.446 0.000 1.021 36 I CB 2.703 40.769 38.000 0.110 0.000 1.259 36 I HN 0.579 nan 8.210 nan 0.000 0.427 37 E N 4.691 125.126 120.200 0.391 0.000 2.299 37 E HA 0.816 5.166 4.350 -0.001 0.000 0.265 37 E C -1.376 175.317 176.600 0.155 0.000 0.911 37 E CA -1.116 55.458 56.400 0.291 0.000 0.789 37 E CB 2.364 32.270 29.700 0.344 0.000 1.246 37 E HN 0.645 nan 8.360 nan 0.000 0.427 38 A N 0.866 123.749 122.820 0.104 0.000 2.498 38 A HA 0.734 5.053 4.320 -0.001 0.000 0.298 38 A C -0.415 177.201 177.584 0.054 0.000 1.075 38 A CA -0.615 51.458 52.037 0.059 0.000 0.714 38 A CB 1.665 20.678 19.000 0.023 0.000 1.299 38 A HN 0.595 nan 8.150 nan 0.000 0.407 42 V N 2.252 122.147 119.914 -0.032 0.000 2.288 42 V HA 0.473 4.592 4.120 -0.001 0.000 0.266 42 V C 0.109 176.159 176.094 -0.073 0.000 1.048 42 V CA 0.178 62.450 62.300 -0.046 0.000 0.842 42 V CB 0.198 31.998 31.823 -0.038 0.000 1.064 42 V HN 0.873 nan 8.190 nan 0.000 0.472 43 D N 0.788 121.134 120.400 -0.089 0.000 3.158 43 D HA 0.211 4.850 4.640 -0.001 0.000 0.314 43 D C 0.705 176.910 176.300 -0.158 0.000 1.308 43 D CA -0.642 53.275 54.000 -0.137 0.000 1.001 43 D CB 0.556 41.321 40.800 -0.059 0.000 1.389 43 D HN 0.144 nan 8.370 nan 0.000 0.595 44 H N -1.212 117.838 119.070 -0.032 0.000 2.521 44 H HA 0.179 4.735 4.556 -0.001 0.000 0.286 44 H C 1.401 176.696 175.328 -0.054 0.000 1.034 44 H CA 1.075 57.101 56.048 -0.036 0.000 1.278 44 H CB 0.135 29.879 29.762 -0.029 0.000 1.386 44 H HN 0.117 nan 8.280 nan 0.000 0.567 45 R N 0.122 120.632 120.500 0.016 0.000 2.236 45 R HA 0.028 4.368 4.340 -0.001 0.000 0.208 45 R C 0.617 176.871 176.300 -0.076 0.000 1.036 45 R CA 1.205 57.269 56.100 -0.059 0.000 1.001 45 R CB 0.288 30.517 30.300 -0.119 0.000 0.896 45 R HN 0.292 nan 8.270 nan 0.000 0.464 49 P HA -0.106 nan 4.420 nan 0.000 0.217 49 P C 0.374 177.608 177.300 -0.110 0.000 1.148 49 P CA 1.387 64.386 63.100 -0.169 0.000 0.828 49 P CB -0.066 31.559 31.700 -0.125 0.000 0.783 50 F N -2.934 117.017 119.950 0.001 0.000 2.701 50 F HA 0.625 5.151 4.527 -0.001 0.000 0.295 50 F C 1.264 177.056 175.800 -0.014 0.000 1.165 50 F CA -0.597 57.400 58.000 -0.005 0.000 1.399 50 F CB -0.946 38.047 39.000 -0.011 0.000 0.996 50 F HN 0.003 nan 8.300 nan 0.000 0.513 51 G N 0.219 109.058 108.800 0.066 0.000 2.141 51 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.242 51 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.242 51 G C -0.130 174.783 174.900 0.022 0.000 0.982 51 G CA -0.046 45.075 45.100 0.035 0.000 0.662 51 G HN 0.966 nan 8.290 nan 0.000 0.527 52 V N -1.994 117.936 119.914 0.026 0.000 2.919 52 V HA 0.888 5.008 4.120 -0.001 0.000 0.316 52 V C 0.815 176.883 176.094 -0.044 0.000 1.077 52 V CA -1.384 60.923 62.300 0.012 0.000 0.977 52 V CB 1.889 33.759 31.823 0.078 0.000 1.039 52 V HN 1.047 nan 8.190 nan 0.000 0.441 53 L N 3.123 124.326 121.223 -0.035 0.000 2.559 53 L HA 0.179 4.519 4.340 -0.001 0.000 0.282 53 L C 0.419 177.263 176.870 -0.043 0.000 1.232 53 L CA 0.807 55.629 54.840 -0.031 0.000 0.885 53 L CB -0.354 41.691 42.059 -0.023 0.000 1.131 53 L HN 0.997 nan 8.230 nan 0.000 0.498 54 H N 4.276 123.271 119.070 -0.124 0.000 2.878 54 H HA 0.124 4.679 4.556 -0.001 0.000 0.290 54 H C 1.116 176.343 175.328 -0.168 0.000 1.065 54 H CA 0.660 56.620 56.048 -0.147 0.000 1.477 54 H CB 1.259 30.950 29.762 -0.118 0.000 1.484 54 H HN 0.884 nan 8.280 nan 0.000 0.504 55 G N 3.731 112.378 108.800 -0.255 0.000 2.469 55 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 55 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 55 G C 1.666 176.567 174.900 0.003 0.000 1.136 55 G CA 0.632 45.466 45.100 -0.443 0.000 0.759 55 G HN 0.705 nan 8.290 nan 0.000 0.562 56 G N 0.219 109.203 108.800 0.308 0.000 2.402 56 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.216 56 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.216 56 G C 1.755 176.738 174.900 0.139 0.000 1.162 56 G CA 1.099 46.361 45.100 0.269 0.000 0.777 56 G HN 0.328 nan 8.290 nan 0.000 0.539 57 V N 1.304 121.280 119.914 0.103 0.000 2.407 57 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 57 V C 3.098 179.213 176.094 0.035 0.000 1.055 57 V CA 2.142 64.436 62.300 -0.010 0.000 1.049 57 V CB -0.440 31.341 31.823 -0.070 0.000 0.662 57 V HN 0.368 nan 8.190 nan 0.000 0.455 58 S N -0.022 115.718 115.700 0.065 0.000 2.400 58 S HA -0.162 4.307 4.470 -0.001 0.000 0.232 58 S C 1.953 176.612 174.600 0.099 0.000 1.025 58 S CA 1.476 59.722 58.200 0.076 0.000 0.993 58 S CB -0.221 63.032 63.200 0.089 0.000 0.808 58 S HN 0.429 nan 8.310 nan 0.000 0.478 59 V N 1.756 121.748 119.914 0.130 0.000 2.548 59 V HA -0.079 4.041 4.120 -0.001 0.000 0.249 59 V C 2.599 178.729 176.094 0.061 0.000 1.055 59 V CA 1.345 63.711 62.300 0.111 0.000 1.065 59 V CB -1.157 30.745 31.823 0.132 0.000 0.681 59 V HN 0.532 nan 8.190 nan 0.000 0.462 60 A N 0.191 123.038 122.820 0.044 0.000 1.933 60 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 60 A C 2.151 179.742 177.584 0.011 0.000 1.175 60 A CA 2.028 54.076 52.037 0.018 0.000 0.628 60 A CB -0.500 18.501 19.000 0.001 0.000 0.814 60 A HN 0.461 nan 8.150 nan 0.000 0.444 61 L N -0.196 121.038 121.223 0.019 0.000 2.017 61 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 61 L C 2.633 179.513 176.870 0.015 0.000 1.073 61 L CA 2.280 57.128 54.840 0.014 0.000 0.745 61 L CB -0.916 41.156 42.059 0.022 0.000 0.894 61 L HN 0.322 nan 8.230 nan 0.000 0.432 62 A N -0.514 122.326 122.820 0.033 0.000 1.883 62 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 62 A C 2.331 179.922 177.584 0.011 0.000 1.186 62 A CA 1.940 53.998 52.037 0.036 0.000 0.624 62 A CB -0.881 18.152 19.000 0.056 0.000 0.822 62 A HN 0.650 nan 8.150 nan 0.000 0.444 63 E N -0.855 119.350 120.200 0.008 0.000 2.153 63 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 63 E C 1.907 178.479 176.600 -0.047 0.000 0.988 63 E CA 1.623 58.015 56.400 -0.013 0.000 0.811 63 E CB -0.236 29.463 29.700 -0.002 0.000 0.746 63 E HN 0.549 nan 8.360 nan 0.000 0.466 64 T N 0.832 115.362 114.554 -0.040 0.000 2.643 64 T HA -0.177 4.173 4.350 -0.001 0.000 0.264 64 T C 1.779 176.419 174.700 -0.100 0.000 1.045 64 T CA 1.436 63.498 62.100 -0.062 0.000 1.155 64 T CB -0.295 68.548 68.868 -0.042 0.000 0.863 64 T HN 0.181 nan 8.240 nan 0.000 0.420 65 I N 1.220 121.741 120.570 -0.082 0.000 2.439 65 I HA 0.074 4.243 4.170 -0.001 0.000 0.251 65 I C 2.397 178.388 176.117 -0.210 0.000 1.139 65 I CA 0.995 62.229 61.300 -0.110 0.000 1.438 65 I CB -0.768 37.214 38.000 -0.030 0.000 1.085 65 I HN 0.262 nan 8.210 nan 0.000 0.427 66 G N -0.827 107.856 108.800 -0.196 0.000 2.402 66 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 66 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 66 G C 1.670 176.233 174.900 -0.562 0.000 1.162 66 G CA 0.903 45.788 45.100 -0.360 0.000 0.777 66 G HN 0.455 nan 8.290 nan 0.000 0.539 67 S N 0.289 115.799 115.700 -0.317 0.000 2.371 67 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 67 S C 2.136 176.561 174.600 -0.291 0.000 1.029 67 S CA 0.955 58.998 58.200 -0.262 0.000 0.978 67 S CB -0.252 62.862 63.200 -0.143 0.000 0.833 67 S HN 0.244 nan 8.310 nan 0.000 0.466 68 L N 2.257 123.306 121.223 -0.290 0.000 2.017 68 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 68 L C 2.394 179.032 176.870 -0.386 0.000 1.073 68 L CA 1.896 56.555 54.840 -0.301 0.000 0.745 68 L CB -1.143 40.745 42.059 -0.286 0.000 0.894 68 L HN 0.239 nan 8.230 nan 0.000 0.432 69 A N -0.373 122.146 122.820 -0.502 0.000 1.892 69 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 69 A C 2.363 179.699 177.584 -0.413 0.000 1.188 69 A CA 1.874 53.587 52.037 -0.541 0.000 0.631 69 A CB -1.723 16.692 19.000 -0.975 0.000 0.822 69 A HN 0.560 nan 8.150 nan 0.000 0.447 70 G N -0.104 108.300 108.800 -0.660 0.000 2.446 70 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 70 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 70 G C 1.995 176.941 174.900 0.076 0.000 1.168 70 G CA 2.015 47.063 45.100 -0.087 0.000 0.771 70 G HN 0.966 nan 8.290 nan 0.000 0.551 71 S N 0.419 116.087 115.700 -0.053 0.000 2.423 71 S HA 0.059 4.528 4.470 -0.001 0.000 0.231 71 S C 2.220 176.828 174.600 0.013 0.000 1.014 71 S CA 0.932 59.120 58.200 -0.020 0.000 0.965 71 S CB -0.299 62.854 63.200 -0.079 0.000 0.785 71 S HN 0.270 nan 8.310 nan 0.000 0.495 72 L N 0.316 121.537 121.223 -0.004 0.000 2.552 72 L HA 0.144 4.483 4.340 -0.001 0.000 0.227 72 L C 1.665 178.745 176.870 0.349 0.000 1.146 72 L CA 0.100 54.974 54.840 0.057 0.000 0.858 72 L CB -0.361 41.525 42.059 -0.288 0.000 0.969 72 L HN 0.438 nan 8.230 nan 0.000 0.451 73 C N -0.269 119.245 119.300 0.357 0.000 2.791 73 C HA 0.293 4.753 4.460 -0.001 0.000 0.270 73 C C 1.030 176.140 174.990 0.200 0.000 1.257 73 C CA -0.536 58.681 59.018 0.332 0.000 1.699 73 C CB -0.917 27.049 27.740 0.377 0.000 1.904 73 C HN 0.203 nan 8.230 nan 0.000 0.603 74 L N 0.678 121.998 121.223 0.163 0.000 2.334 74 L HA 0.401 4.740 4.340 -0.001 0.000 0.270 74 L C 0.117 177.041 176.870 0.089 0.000 1.018 74 L CA -0.430 54.476 54.840 0.110 0.000 0.811 74 L CB 1.128 43.242 42.059 0.092 0.000 1.271 74 L HN 0.169 nan 8.230 nan 0.000 0.443 75 E N 0.517 120.757 120.200 0.066 0.000 2.376 75 E HA 0.118 4.467 4.350 -0.001 0.000 0.254 75 E C -0.614 176.009 176.600 0.039 0.000 1.213 75 E CA -0.764 55.667 56.400 0.051 0.000 0.945 75 E CB 0.504 30.226 29.700 0.037 0.000 1.057 75 E HN 0.328 nan 8.360 nan 0.000 0.479 76 E N 0.051 120.269 120.200 0.030 0.000 2.413 76 E HA 0.054 4.403 4.350 -0.001 0.000 0.263 76 E C 0.776 177.383 176.600 0.011 0.000 1.015 76 E CA 0.952 57.364 56.400 0.019 0.000 0.916 76 E CB 0.813 30.521 29.700 0.014 0.000 0.947 76 E HN 0.813 nan 8.360 nan 0.000 0.440 77 G N 2.497 111.301 108.800 0.006 0.000 2.176 77 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.253 77 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.253 77 G C 0.186 175.084 174.900 -0.002 0.000 0.979 77 G CA 0.543 45.641 45.100 -0.004 0.000 0.641 77 G HN 0.392 nan 8.290 nan 0.000 0.530 78 K N -0.432 119.977 120.400 0.014 0.000 2.426 78 K HA 0.759 5.079 4.320 -0.001 0.000 0.251 78 K C -0.398 176.225 176.600 0.038 0.000 0.941 78 K CA -0.190 56.115 56.287 0.029 0.000 0.808 78 K CB 2.505 35.027 32.500 0.036 0.000 1.265 78 K HN 0.146 nan 8.250 nan 0.000 0.432 79 T N -0.396 114.189 114.554 0.052 0.000 2.645 79 T HA 0.567 4.917 4.350 -0.001 0.000 0.300 79 T C -1.707 173.025 174.700 0.054 0.000 1.210 79 T CA -0.590 61.535 62.100 0.042 0.000 1.034 79 T CB 1.312 70.193 68.868 0.023 0.000 1.537 79 T HN 0.372 nan 8.240 nan 0.000 0.492 80 V N -0.247 119.687 119.914 0.034 0.000 2.914 80 V HA 0.977 5.096 4.120 -0.001 0.000 0.314 80 V C -1.056 175.050 176.094 0.020 0.000 1.084 80 V CA -0.765 61.558 62.300 0.039 0.000 0.963 80 V CB 1.587 33.432 31.823 0.036 0.000 1.025 80 V HN 0.664 nan 8.190 nan 0.000 0.432 81 V N 1.954 121.882 119.914 0.023 0.000 2.531 81 V HA 0.710 4.829 4.120 -0.001 0.000 0.301 81 V C 0.944 177.046 176.094 0.013 0.000 1.034 81 V CA 0.023 62.329 62.300 0.009 0.000 0.865 81 V CB 1.608 33.432 31.823 0.001 0.000 0.995 81 V HN 1.324 nan 8.190 nan 0.000 0.424 82 G N 3.223 112.026 108.800 0.004 0.000 2.254 82 G HA2 0.301 4.261 3.960 -0.001 0.000 0.253 82 G HA3 0.301 4.261 3.960 -0.001 0.000 0.253 82 G C 0.393 175.302 174.900 0.014 0.000 1.246 82 G CA 0.006 45.113 45.100 0.011 0.000 0.946 82 G HN 0.538 nan 8.290 nan 0.000 0.474 83 L N 1.450 122.688 121.223 0.025 0.000 2.349 83 L HA 0.321 4.661 4.340 -0.001 0.000 0.200 83 L C 0.969 177.852 176.870 0.021 0.000 1.064 83 L CA 1.522 56.374 54.840 0.020 0.000 0.821 83 L CB -0.298 41.776 42.059 0.025 0.000 1.027 83 L HN 0.860 nan 8.230 nan 0.000 0.476 84 D N -2.339 118.079 120.400 0.029 0.000 2.622 84 D HA 0.495 5.134 4.640 -0.001 0.000 0.255 84 D C -0.928 175.393 176.300 0.036 0.000 1.246 84 D CA -0.428 53.589 54.000 0.028 0.000 0.795 84 D CB 1.950 42.765 40.800 0.025 0.000 1.369 84 D HN -0.061 nan 8.370 nan 0.000 0.425 85 I N 0.227 120.816 120.570 0.031 0.000 2.841 85 I HA 0.586 4.756 4.170 -0.001 0.000 0.298 85 I C -2.146 173.986 176.117 0.025 0.000 1.304 85 I CA -0.590 60.731 61.300 0.035 0.000 1.019 85 I CB 1.943 39.964 38.000 0.035 0.000 1.282 85 I HN 0.782 nan 8.210 nan 0.000 0.432 86 N N 5.520 124.232 118.700 0.020 0.000 2.357 86 N HA 0.927 5.666 4.740 -0.001 0.000 0.284 86 N C -1.627 173.872 175.510 -0.018 0.000 1.236 86 N CA -0.591 52.459 53.050 -0.000 0.000 0.774 86 N CB 2.323 40.809 38.487 -0.002 0.000 1.534 86 N HN 0.775 nan 8.380 nan 0.000 0.478 87 A N 0.535 123.315 122.820 -0.067 0.000 2.589 87 A HA 0.680 4.999 4.320 -0.001 0.000 0.296 87 A C -1.751 175.688 177.584 -0.242 0.000 1.062 87 A CA -0.853 51.106 52.037 -0.129 0.000 0.686 87 A CB 1.026 19.947 19.000 -0.132 0.000 1.282 87 A HN 0.753 nan 8.150 nan 0.000 0.404 88 N N 0.534 119.098 118.700 -0.228 0.000 2.372 88 N HA 0.578 5.318 4.740 -0.001 0.000 0.291 88 N C -1.268 174.078 175.510 -0.274 0.000 1.024 88 N CA -0.385 52.517 53.050 -0.247 0.000 0.873 88 N CB 1.084 39.514 38.487 -0.095 0.000 1.206 88 N HN 0.724 nan 8.380 nan 0.000 0.486 89 H N 1.140 120.221 119.070 0.020 0.000 2.489 89 H HA 0.299 4.855 4.556 -0.000 0.000 0.322 89 H C 0.562 175.900 175.328 0.016 0.000 1.091 89 H CA -0.541 55.518 56.048 0.019 0.000 1.291 89 H CB 1.601 31.374 29.762 0.018 0.000 1.436 89 H HN 0.394 nan 8.280 nan 0.000 0.480 90 L N 2.110 123.409 121.223 0.127 0.000 2.500 90 L HA 0.286 4.625 4.340 -0.001 0.000 0.219 90 L C 0.622 177.528 176.870 0.060 0.000 1.057 90 L CA 0.231 55.112 54.840 0.068 0.000 0.854 90 L CB 0.279 42.366 42.059 0.047 0.000 1.078 90 L HN 0.579 nan 8.230 nan 0.000 0.480 91 R N -0.398 120.141 120.500 0.065 0.000 2.663 91 R HA 0.511 4.850 4.340 -0.001 0.000 0.267 91 R C -3.120 173.203 176.300 0.038 0.000 1.038 91 R CA -1.528 54.599 56.100 0.044 0.000 0.886 91 R CB 0.481 30.799 30.300 0.030 0.000 1.249 91 R HN -0.315 nan 8.270 nan 0.000 0.463 92 P HA 0.271 nan 4.420 nan 0.000 0.274 92 P C -0.938 176.372 177.300 0.016 0.000 1.231 92 P CA -0.657 62.457 63.100 0.023 0.000 0.790 92 P CB 1.023 32.742 31.700 0.033 0.000 0.951 93 V N 3.249 123.168 119.914 0.009 0.000 2.577 93 V HA 0.374 4.493 4.120 -0.001 0.000 0.303 93 V C 0.985 177.078 176.094 -0.003 0.000 1.042 93 V CA -0.474 61.828 62.300 0.003 0.000 0.872 93 V CB 1.820 33.643 31.823 0.001 0.000 0.998 93 V HN 0.505 nan 8.190 nan 0.000 0.423 94 R N 1.991 122.489 120.500 -0.004 0.000 2.404 94 R HA 0.364 4.704 4.340 -0.001 0.000 0.237 94 R C 0.368 176.653 176.300 -0.025 0.000 0.907 94 R CA 0.522 56.615 56.100 -0.010 0.000 1.063 94 R CB 0.977 31.277 30.300 -0.000 0.000 1.134 94 R HN 0.841 nan 8.270 nan 0.000 0.529 95 S N -1.823 113.864 115.700 -0.021 0.000 2.643 95 S HA 0.605 5.075 4.470 -0.001 0.000 0.266 95 S C 0.004 174.594 174.600 -0.017 0.000 1.130 95 S CA -0.358 57.827 58.200 -0.025 0.000 0.817 95 S CB 1.394 64.581 63.200 -0.021 0.000 1.107 95 S HN 0.333 nan 8.310 nan 0.000 0.471 96 G N 0.974 109.764 108.800 -0.017 0.000 2.632 96 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.224 96 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.224 96 G C -1.084 173.810 174.900 -0.010 0.000 1.341 96 G CA -0.099 44.995 45.100 -0.010 0.000 0.880 96 G HN 0.903 nan 8.290 nan 0.000 0.566 97 K N -0.414 119.984 120.400 -0.004 0.000 2.203 97 K HA 0.662 4.982 4.320 -0.001 0.000 0.251 97 K C 0.308 176.910 176.600 0.004 0.000 0.944 97 K CA -0.427 55.859 56.287 -0.000 0.000 0.829 97 K CB 2.354 34.856 32.500 0.004 0.000 1.125 97 K HN 1.069 nan 8.250 nan 0.000 0.430 98 V N -1.233 118.686 119.914 0.007 0.000 2.732 98 V HA 0.618 4.737 4.120 -0.001 0.000 0.310 98 V C -0.452 175.655 176.094 0.022 0.000 1.053 98 V CA -0.447 61.861 62.300 0.014 0.000 0.957 98 V CB 1.761 33.595 31.823 0.017 0.000 1.018 98 V HN 0.676 nan 8.190 nan 0.000 0.452 99 T N 3.218 117.788 114.554 0.026 0.000 2.812 99 T HA 0.773 5.123 4.350 -0.001 0.000 0.282 99 T C -0.177 174.550 174.700 0.045 0.000 0.990 99 T CA 0.020 62.141 62.100 0.036 0.000 0.960 99 T CB 1.416 70.304 68.868 0.033 0.000 0.948 99 T HN 1.336 nan 8.240 nan 0.000 0.438 100 A N 3.433 126.289 122.820 0.060 0.000 2.271 100 A HA 0.713 5.032 4.320 -0.001 0.000 0.317 100 A C 0.030 177.679 177.584 0.109 0.000 1.245 100 A CA -0.759 51.321 52.037 0.072 0.000 0.857 100 A CB 0.565 19.602 19.000 0.062 0.000 1.175 100 A HN 0.779 nan 8.150 nan 0.000 0.512 101 R N 2.834 123.405 120.500 0.118 0.000 2.295 101 R HA 0.611 4.951 4.340 -0.001 0.000 0.324 101 R C -0.389 176.048 176.300 0.229 0.000 0.968 101 R CA -0.260 55.953 56.100 0.189 0.000 0.837 101 R CB 1.098 31.463 30.300 0.109 0.000 1.133 101 R HN 0.784 nan 8.270 nan 0.000 0.450 102 A N 3.203 126.207 122.820 0.306 0.000 2.301 102 A HA 0.473 4.793 4.320 -0.001 0.000 0.298 102 A C -0.391 177.543 177.584 0.583 0.000 1.185 102 A CA -0.436 51.833 52.037 0.386 0.000 0.830 102 A CB 0.973 20.113 19.000 0.233 0.000 1.112 102 A HN 0.810 nan 8.150 nan 0.000 0.508 103 T N 0.830 115.713 114.554 0.547 0.000 2.893 103 T HA 0.760 5.109 4.350 -0.001 0.000 0.293 103 T C -3.176 171.593 174.700 0.114 0.000 1.027 103 T CA -2.018 60.320 62.100 0.396 0.000 0.988 103 T CB 2.034 71.036 68.868 0.224 0.000 1.043 103 T HN 0.411 nan 8.240 nan 0.000 0.461 104 P HA 0.397 nan 4.420 nan 0.000 0.275 104 P C 0.171 177.201 177.300 -0.450 0.000 1.228 104 P CA -0.569 61.942 63.100 -0.982 0.000 0.786 104 P CB 1.376 32.461 31.700 -1.025 0.000 0.927 105 I N 0.707 121.027 120.570 -0.416 0.000 3.300 105 I HA 0.157 4.327 4.170 -0.001 0.000 0.279 105 I C 1.071 177.062 176.117 -0.209 0.000 1.172 105 I CA 0.595 61.766 61.300 -0.215 0.000 1.431 105 I CB 0.245 38.171 38.000 -0.123 0.000 1.240 105 I HN 0.436 nan 8.210 nan 0.000 0.453 106 N N 1.120 119.664 118.700 -0.260 0.000 2.493 106 N HA 0.308 5.048 4.740 -0.001 0.000 0.279 106 N C -1.690 173.693 175.510 -0.211 0.000 1.082 106 N CA -0.337 52.599 53.050 -0.189 0.000 0.963 106 N CB 1.974 40.396 38.487 -0.108 0.000 1.627 106 N HN -0.025 nan 8.380 nan 0.000 0.499 107 L N 2.935 124.054 121.223 -0.173 0.000 2.313 107 L HA 0.528 4.868 4.340 -0.001 0.000 0.273 107 L C 1.056 177.898 176.870 -0.046 0.000 1.028 107 L CA -0.668 54.107 54.840 -0.108 0.000 0.871 107 L CB 1.345 43.340 42.059 -0.107 0.000 1.242 107 L HN 0.501 nan 8.230 nan 0.000 0.434 108 G N 1.097 109.886 108.800 -0.018 0.000 2.557 108 G HA2 0.317 4.276 3.960 -0.001 0.000 0.302 108 G HA3 0.317 4.276 3.960 -0.001 0.000 0.302 108 G C 0.558 175.469 174.900 0.018 0.000 1.311 108 G CA -0.525 44.572 45.100 -0.003 0.000 1.030 108 G HN 0.651 nan 8.290 nan 0.000 0.509 109 R N -0.860 119.651 120.500 0.018 0.000 2.096 109 R HA -0.021 4.319 4.340 -0.001 0.000 0.235 109 R C 1.495 177.821 176.300 0.042 0.000 1.127 109 R CA 1.925 58.042 56.100 0.028 0.000 0.968 109 R CB -0.008 30.305 30.300 0.022 0.000 0.861 109 R HN 0.552 nan 8.270 nan 0.000 0.440 110 N N -1.230 117.494 118.700 0.040 0.000 2.297 110 N HA 0.113 4.853 4.740 -0.001 0.000 0.208 110 N C -0.501 175.039 175.510 0.051 0.000 1.176 110 N CA 0.108 53.187 53.050 0.049 0.000 0.882 110 N CB 1.393 39.904 38.487 0.040 0.000 1.134 110 N HN 0.040 nan 8.380 nan 0.000 0.489 111 I N 1.674 122.271 120.570 0.045 0.000 2.545 111 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 111 I C -0.427 175.726 176.117 0.059 0.000 1.040 111 I CA -0.374 60.958 61.300 0.052 0.000 1.068 111 I CB 2.169 40.191 38.000 0.036 0.000 1.251 111 I HN -0.176 nan 8.210 nan 0.000 0.424 112 Q N 3.886 123.747 119.800 0.102 0.000 2.337 112 Q HA 0.669 5.008 4.340 -0.001 0.000 0.266 112 Q C -1.170 174.909 176.000 0.132 0.000 1.023 112 Q CA -0.766 55.107 55.803 0.116 0.000 0.829 112 Q CB 3.419 32.333 28.738 0.293 0.000 1.306 112 Q HN 0.377 nan 8.270 nan 0.000 0.449 113 V N 2.100 122.016 119.914 0.002 0.000 2.448 113 V HA 0.457 4.577 4.120 -0.001 0.000 0.295 113 V C -1.159 174.887 176.094 -0.080 0.000 1.025 113 V CA -0.720 61.599 62.300 0.032 0.000 0.859 113 V CB 0.915 32.732 31.823 -0.010 0.000 0.988 113 V HN 0.684 nan 8.190 nan 0.000 0.431 114 W N 2.441 123.760 121.300 0.032 0.000 2.736 114 W HA 0.603 5.263 4.660 -0.000 0.000 0.335 114 W C -0.037 176.507 176.519 0.041 0.000 1.059 114 W CA -0.438 56.934 57.345 0.044 0.000 1.226 114 W CB 1.690 31.184 29.460 0.056 0.000 1.416 114 W HN 0.492 nan 8.180 nan 0.000 0.505 115 Q N 2.777 122.738 119.800 0.268 0.000 2.241 115 Q HA 0.659 4.998 4.340 -0.001 0.000 0.254 115 Q C -1.326 174.812 176.000 0.230 0.000 0.917 115 Q CA -0.501 55.414 55.803 0.187 0.000 0.919 115 Q CB 0.991 29.794 28.738 0.108 0.000 1.237 115 Q HN 0.518 nan 8.270 nan 0.000 0.434 116 I N 3.486 124.153 120.570 0.162 0.000 2.478 116 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 116 I C -1.197 174.978 176.117 0.097 0.000 1.042 116 I CA -0.537 60.847 61.300 0.142 0.000 1.067 116 I CB 2.008 40.080 38.000 0.120 0.000 1.233 116 I HN 0.507 nan 8.210 nan 0.000 0.431 117 D N 6.996 127.450 120.400 0.090 0.000 2.217 117 D HA 0.591 5.230 4.640 -0.001 0.000 0.243 117 D C -0.395 175.939 176.300 0.057 0.000 1.054 117 D CA -0.059 53.977 54.000 0.061 0.000 0.838 117 D CB 2.111 42.936 40.800 0.042 0.000 1.162 117 D HN 0.272 nan 8.370 nan 0.000 0.472 118 I N 2.124 122.725 120.570 0.052 0.000 2.433 118 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 118 I C 0.261 176.400 176.117 0.037 0.000 1.001 118 I CA -0.690 60.640 61.300 0.049 0.000 1.119 118 I CB 1.653 39.690 38.000 0.061 0.000 1.289 118 I HN -0.029 nan 8.210 nan 0.000 0.438 119 R N 2.704 123.220 120.500 0.026 0.000 2.750 119 R HA 0.535 4.874 4.340 -0.001 0.000 0.281 119 R C -0.214 176.094 176.300 0.014 0.000 0.972 119 R CA -0.693 55.416 56.100 0.016 0.000 0.912 119 R CB 2.627 32.928 30.300 0.002 0.000 1.187 119 R HN 0.756 nan 8.270 nan 0.000 0.464 120 T N -2.085 112.476 114.554 0.010 0.000 2.771 120 T HA 0.128 4.478 4.350 -0.001 0.000 0.290 120 T C 1.065 175.767 174.700 0.003 0.000 1.005 120 T CA -0.542 61.563 62.100 0.008 0.000 0.944 120 T CB 0.760 69.632 68.868 0.007 0.000 1.147 120 T HN 0.579 nan 8.240 nan 0.000 0.534 121 E N 0.645 120.846 120.200 0.002 0.000 2.118 121 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 121 E C 1.580 178.179 176.600 -0.002 0.000 0.992 121 E CA 1.406 57.807 56.400 0.000 0.000 0.804 121 E CB -0.047 29.653 29.700 0.000 0.000 0.741 121 E HN 0.848 nan 8.360 nan 0.000 0.458 122 E N 0.692 120.891 120.200 -0.002 0.000 2.335 122 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 122 E C -0.069 176.528 176.600 -0.005 0.000 1.077 122 E CA -0.075 56.323 56.400 -0.003 0.000 1.010 122 E CB -0.280 29.419 29.700 -0.002 0.000 1.141 122 E HN 0.050 nan 8.360 nan 0.000 0.452 123 N N 1.590 120.286 118.700 -0.006 0.000 2.725 123 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 123 N C -1.193 174.313 175.510 -0.007 0.000 1.103 123 N CA 0.760 53.803 53.050 -0.011 0.000 0.707 123 N CB -0.742 37.735 38.487 -0.017 0.000 1.043 123 N HN 0.292 nan 8.380 nan 0.000 0.553 124 K N 0.339 120.739 120.400 -0.001 0.000 2.172 124 K HA 0.265 4.585 4.320 -0.001 0.000 0.276 124 K C -0.181 176.425 176.600 0.009 0.000 1.013 124 K CA -0.992 55.297 56.287 0.003 0.000 0.913 124 K CB 1.230 33.733 32.500 0.006 0.000 1.055 124 K HN 0.059 nan 8.250 nan 0.000 0.461 125 L N 4.065 125.295 121.223 0.010 0.000 2.433 125 L HA -0.015 4.325 4.340 -0.001 0.000 0.275 125 L C 0.948 177.835 176.870 0.028 0.000 1.128 125 L CA 0.287 55.137 54.840 0.018 0.000 0.875 125 L CB 0.069 42.136 42.059 0.014 0.000 1.171 125 L HN 0.891 nan 8.230 nan 0.000 0.463 126 C N 1.859 121.182 119.300 0.039 0.000 3.019 126 C HA 0.503 4.963 4.460 -0.001 0.000 0.295 126 C C 0.627 175.672 174.990 0.091 0.000 1.256 126 C CA -0.687 58.364 59.018 0.056 0.000 1.706 126 C CB -0.871 26.898 27.740 0.047 0.000 2.153 126 C HN 0.800 nan 8.230 nan 0.000 0.618 127 C N 1.760 121.110 119.300 0.084 0.000 3.113 127 C HA 0.699 5.159 4.460 -0.001 0.000 0.376 127 C C -0.858 174.165 174.990 0.055 0.000 1.077 127 C CA 0.017 59.096 59.018 0.101 0.000 1.253 127 C CB 0.789 28.632 27.740 0.172 0.000 1.637 127 C HN 0.910 nan 8.230 nan 0.000 0.535 128 V N 2.896 122.824 119.914 0.023 0.000 2.735 128 V HA 0.982 5.102 4.120 -0.001 0.000 0.310 128 V C -0.377 175.721 176.094 0.006 0.000 1.061 128 V CA -0.168 62.144 62.300 0.021 0.000 0.913 128 V CB 1.655 33.486 31.823 0.014 0.000 1.005 128 V HN 1.077 nan 8.190 nan 0.000 0.428 129 S N 2.715 118.434 115.700 0.031 0.000 2.541 129 S HA 0.749 5.218 4.470 -0.001 0.000 0.271 129 S C -1.016 173.618 174.600 0.058 0.000 1.133 129 S CA -0.839 57.381 58.200 0.033 0.000 0.876 129 S CB 2.101 65.331 63.200 0.049 0.000 1.105 129 S HN 1.066 nan 8.310 nan 0.000 0.470 130 R N 2.331 122.863 120.500 0.054 0.000 2.621 130 R HA 0.732 5.072 4.340 -0.001 0.000 0.292 130 R C -1.852 174.499 176.300 0.085 0.000 0.969 130 R CA -0.725 55.422 56.100 0.078 0.000 0.887 130 R CB 1.470 31.803 30.300 0.054 0.000 1.180 130 R HN 0.567 nan 8.270 nan 0.000 0.450 131 L N 2.213 123.514 121.223 0.130 0.000 2.365 131 L HA 0.565 4.905 4.340 -0.001 0.000 0.273 131 L C -1.263 175.699 176.870 0.153 0.000 1.000 131 L CA 0.070 54.985 54.840 0.125 0.000 0.819 131 L CB 2.541 44.676 42.059 0.126 0.000 1.284 131 L HN 0.575 nan 8.230 nan 0.000 0.418 132 T N 5.977 120.596 114.554 0.109 0.000 2.779 132 T HA 0.664 5.013 4.350 -0.001 0.000 0.280 132 T C -0.536 174.224 174.700 0.101 0.000 0.987 132 T CA -0.300 61.864 62.100 0.107 0.000 0.966 132 T CB 0.867 69.775 68.868 0.067 0.000 0.933 132 T HN 0.463 nan 8.240 nan 0.000 0.442 133 L N 1.849 123.149 121.223 0.129 0.000 2.354 133 L HA 0.651 4.991 4.340 -0.001 0.000 0.269 133 L C 0.291 177.213 176.870 0.086 0.000 1.005 133 L CA -1.004 53.899 54.840 0.106 0.000 0.819 133 L CB 2.120 44.265 42.059 0.144 0.000 1.311 133 L HN 0.525 nan 8.230 nan 0.000 0.423 134 S N 1.184 116.919 115.700 0.058 0.000 2.480 134 S HA 0.501 4.971 4.470 -0.001 0.000 0.286 134 S C -0.433 174.204 174.600 0.061 0.000 1.180 134 S CA -0.567 57.662 58.200 0.047 0.000 1.075 134 S CB 1.068 64.278 63.200 0.017 0.000 0.996 134 S HN 0.295 nan 8.310 nan 0.000 0.487 135 V N 7.340 127.299 119.914 0.074 0.000 2.432 135 V HA 0.357 4.476 4.120 -0.001 0.000 0.271 135 V C 0.357 176.524 176.094 0.122 0.000 1.046 135 V CA -0.421 61.935 62.300 0.093 0.000 0.945 135 V CB 0.277 32.155 31.823 0.092 0.000 0.992 135 V HN 0.773 nan 8.190 nan 0.000 0.471 136 I N 1.870 122.529 120.570 0.149 0.000 2.474 136 I HA 0.555 4.724 4.170 -0.001 0.000 0.294 136 I C -0.101 176.155 176.117 0.233 0.000 1.005 136 I CA -0.616 60.869 61.300 0.308 0.000 1.113 136 I CB 1.829 39.990 38.000 0.270 0.000 1.289 136 I HN 0.556 nan 8.210 nan 0.000 0.436 137 N N 6.225 124.967 118.700 0.070 0.000 2.469 137 N HA 0.242 4.982 4.740 -0.001 0.000 0.239 137 N C 0.650 175.969 175.510 -0.317 0.000 1.053 137 N CA -0.428 52.494 53.050 -0.212 0.000 0.937 137 N CB 1.233 39.544 38.487 -0.294 0.000 1.163 137 N HN 0.810 nan 8.380 nan 0.000 0.509 138 L N 2.940 124.113 121.223 -0.083 0.000 2.263 138 L HA -0.202 4.137 4.340 -0.001 0.000 0.216 138 L C 1.572 178.399 176.870 -0.073 0.000 1.111 138 L CA 0.952 55.772 54.840 -0.033 0.000 0.773 138 L CB -0.089 41.969 42.059 -0.001 0.000 0.906 138 L HN 0.570 nan 8.230 nan 0.000 0.439 139 L N -1.097 120.054 121.223 -0.120 0.000 2.492 139 L HA -0.046 4.293 4.340 -0.001 0.000 0.223 139 L C 2.081 178.887 176.870 -0.107 0.000 1.132 139 L CA 1.175 55.961 54.840 -0.090 0.000 0.850 139 L CB -0.289 41.726 42.059 -0.072 0.000 0.966 139 L HN 0.223 nan 8.230 nan 0.000 0.454 140 E N -2.112 117.966 120.200 -0.204 0.000 2.572 140 E HA 0.107 4.456 4.350 -0.001 0.000 0.220 140 E C 0.263 176.853 176.600 -0.016 0.000 0.945 140 E CA -0.078 56.240 56.400 -0.135 0.000 1.070 140 E CB 0.400 30.008 29.700 -0.154 0.000 1.090 140 E HN 0.539 nan 8.360 nan 0.000 0.506 141 H N 0.000 119.073 119.070 0.005 0.000 2.539 141 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 141 H CA 0.000 56.050 56.048 0.004 0.000 1.023 141 H CB 0.000 29.765 29.762 0.005 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496