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 3i3f_1_A DATA FIRST_RESID 11 DATA SEQUENCE GMPTPTFLVC PDVVKFENVG QIAVVNGMVY LGGSVGIDKS GTLHKGLEEQ DATA SEQUENCE TRQTFDNIRK CLEYANSGLD YIVSLNIFLS TSLSDSEEAR FNELYREVFC DATA SEQUENCE VPATRPCRCC VRAQLQEGLL VEVVNVVAAQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.902 174.900 0.003 0.000 0.946 11 G CA 0.000 45.102 45.100 0.003 0.000 0.502 12 M N 1.631 121.233 119.600 0.004 0.000 2.409 12 M HA 0.448 4.928 4.480 0.000 0.000 0.329 12 M C -1.815 174.485 176.300 0.001 0.000 1.180 12 M CA -2.029 53.272 55.300 0.002 0.000 1.053 12 M CB 0.696 33.298 32.600 0.003 0.000 1.586 12 M HN 0.477 nan 8.290 nan 0.000 0.461 13 P HA 0.191 nan 4.420 nan 0.000 0.275 13 P C -0.479 176.814 177.300 -0.010 0.000 1.227 13 P CA -0.176 62.920 63.100 -0.007 0.000 0.781 13 P CB 0.495 32.189 31.700 -0.011 0.000 0.906 14 T N 2.702 117.250 114.554 -0.011 0.000 2.910 14 T HA 0.340 4.690 4.350 0.000 0.000 0.293 14 T C -2.110 172.557 174.700 -0.056 0.000 1.015 14 T CA -1.523 60.569 62.100 -0.012 0.000 1.094 14 T CB -0.095 68.780 68.868 0.012 0.000 0.968 14 T HN 0.327 nan 8.240 nan 0.000 0.521 15 P HA 0.273 nan 4.420 nan 0.000 0.274 15 P C -0.806 176.280 177.300 -0.357 0.000 1.231 15 P CA -0.341 62.608 63.100 -0.253 0.000 0.790 15 P CB 0.475 31.976 31.700 -0.332 0.000 0.951 16 T N -1.025 113.266 114.554 -0.438 0.000 2.856 16 T HA 0.671 5.021 4.350 0.000 0.000 0.283 16 T C -0.643 173.750 174.700 -0.512 0.000 1.008 16 T CA -0.612 61.295 62.100 -0.322 0.000 0.997 16 T CB 0.581 69.376 68.868 -0.123 0.000 0.992 16 T HN 0.112 nan 8.240 nan 0.000 0.454 17 F N 1.974 121.948 119.950 0.040 0.000 2.444 17 F HA 0.704 5.231 4.527 0.000 0.000 0.342 17 F C -0.518 175.322 175.800 0.068 0.000 1.121 17 F CA -1.172 56.859 58.000 0.053 0.000 0.997 17 F CB 1.523 40.547 39.000 0.040 0.000 1.130 17 F HN 0.337 nan 8.300 nan 0.000 0.454 18 L N 3.171 124.535 121.223 0.234 0.000 2.341 18 L HA 0.777 5.117 4.340 0.000 0.000 0.267 18 L C -0.768 176.227 176.870 0.208 0.000 1.009 18 L CA -0.940 54.040 54.840 0.232 0.000 0.819 18 L CB 2.231 44.443 42.059 0.256 0.000 1.323 18 L HN 0.293 nan 8.230 nan 0.000 0.425 19 V N 0.547 120.572 119.914 0.185 0.000 2.447 19 V HA 0.245 4.365 4.120 0.000 0.000 0.292 19 V C -0.482 175.471 176.094 -0.235 0.000 1.021 19 V CA -0.815 61.492 62.300 0.012 0.000 0.850 19 V CB 1.715 33.535 31.823 -0.006 0.000 1.005 19 V HN 0.897 nan 8.190 nan 0.000 0.426 20 C N 9.083 128.072 119.300 -0.519 0.000 2.627 20 C HA 0.307 4.767 4.460 0.000 0.000 0.404 20 C C -0.076 174.597 174.990 -0.529 0.000 1.340 20 C CA -1.037 57.334 59.018 -1.078 0.000 1.758 20 C CB 0.378 27.676 27.740 -0.737 0.000 2.501 20 C HN 0.807 nan 8.230 nan 0.000 0.588 21 P HA -0.024 nan 4.420 nan 0.000 0.230 21 P C 0.508 177.709 177.300 -0.165 0.000 1.158 21 P CA 1.382 64.356 63.100 -0.210 0.000 0.769 21 P CB 0.067 31.695 31.700 -0.120 0.000 0.807 22 D N -0.619 119.669 120.400 -0.186 0.000 2.349 22 D HA 0.101 4.741 4.640 0.000 0.000 0.214 22 D C 0.330 176.559 176.300 -0.120 0.000 1.063 22 D CA 0.238 54.166 54.000 -0.119 0.000 0.847 22 D CB 0.794 41.541 40.800 -0.088 0.000 0.933 22 D HN 0.082 nan 8.370 nan 0.000 0.513 23 V N 1.057 120.875 119.914 -0.159 0.000 2.656 23 V HA 0.172 4.292 4.120 0.000 0.000 0.307 23 V C 0.350 176.326 176.094 -0.196 0.000 1.051 23 V CA -1.125 61.084 62.300 -0.151 0.000 0.893 23 V CB 2.840 34.581 31.823 -0.138 0.000 0.999 23 V HN -0.174 nan 8.190 nan 0.000 0.426 24 V N 4.138 123.917 119.914 -0.226 0.000 2.720 24 V HA 0.185 4.305 4.120 0.000 0.000 0.307 24 V C 0.094 175.853 176.094 -0.559 0.000 1.071 24 V CA 0.556 62.634 62.300 -0.369 0.000 1.199 24 V CB 1.182 32.763 31.823 -0.404 0.000 0.900 24 V HN 0.946 nan 8.190 nan 0.000 0.494 25 K N 6.306 126.382 120.400 -0.539 0.000 2.376 25 K HA 0.545 4.865 4.320 0.000 0.000 0.257 25 K C -1.386 174.925 176.600 -0.481 0.000 0.939 25 K CA -0.355 55.666 56.287 -0.444 0.000 0.809 25 K CB 1.106 33.485 32.500 -0.202 0.000 1.121 25 K HN 0.431 nan 8.250 nan 0.000 0.425 26 F N 2.406 122.355 119.950 -0.001 0.000 2.421 26 F HA 0.318 4.845 4.527 -0.000 0.000 0.337 26 F C 1.758 177.555 175.800 -0.005 0.000 1.105 26 F CA -0.867 57.132 58.000 -0.002 0.000 1.049 26 F CB 1.656 40.656 39.000 0.000 0.000 1.139 26 F HN 0.788 nan 8.300 nan 0.000 0.479 27 E N 1.590 121.893 120.200 0.171 0.000 2.086 27 E HA -0.271 4.079 4.350 0.000 0.000 0.200 27 E C 1.085 177.724 176.600 0.064 0.000 1.012 27 E CA 1.896 58.345 56.400 0.082 0.000 0.812 27 E CB 0.075 29.811 29.700 0.060 0.000 0.743 27 E HN 0.588 nan 8.360 nan 0.000 0.453 28 N N -0.267 118.480 118.700 0.079 0.000 2.398 28 N HA 0.020 4.760 4.740 0.000 0.000 0.188 28 N C -0.720 174.819 175.510 0.050 0.000 1.122 28 N CA 0.287 53.362 53.050 0.041 0.000 0.866 28 N CB 1.193 39.692 38.487 0.021 0.000 0.970 28 N HN -0.039 nan 8.380 nan 0.000 0.462 29 V N 0.518 120.492 119.914 0.100 0.000 2.407 29 V HA 0.473 4.593 4.120 0.000 0.000 0.291 29 V C 0.644 176.804 176.094 0.111 0.000 1.018 29 V CA -1.359 61.013 62.300 0.121 0.000 0.842 29 V CB 1.282 33.231 31.823 0.211 0.000 0.996 29 V HN 0.072 nan 8.190 nan 0.000 0.426 30 G N 2.460 111.313 108.800 0.089 0.000 2.313 30 G HA2 0.159 4.119 3.960 0.000 0.000 0.250 30 G HA3 0.159 4.119 3.960 0.000 0.000 0.250 30 G C 0.461 175.456 174.900 0.158 0.000 1.281 30 G CA 0.054 45.228 45.100 0.122 0.000 0.917 30 G HN 0.811 nan 8.290 nan 0.000 0.501 31 Q N 1.701 121.585 119.800 0.141 0.000 2.062 31 Q HA 0.115 4.456 4.340 0.000 0.000 0.196 31 Q C 0.407 176.493 176.000 0.144 0.000 0.967 31 Q CA 0.813 56.686 55.803 0.116 0.000 0.832 31 Q CB 0.059 28.825 28.738 0.047 0.000 0.899 31 Q HN 0.644 nan 8.270 nan 0.000 0.442 32 I N 0.189 120.864 120.570 0.176 0.000 2.607 32 I HA 0.493 4.663 4.170 0.000 0.000 0.290 32 I C -1.260 174.967 176.117 0.184 0.000 1.129 32 I CA -0.929 60.476 61.300 0.174 0.000 1.042 32 I CB 2.270 40.370 38.000 0.166 0.000 1.242 32 I HN -0.028 nan 8.210 nan 0.000 0.421 33 A N 5.619 128.524 122.820 0.141 0.000 2.371 33 A HA 0.886 5.206 4.320 0.000 0.000 0.311 33 A C -1.165 176.420 177.584 0.002 0.000 1.068 33 A CA -0.574 51.441 52.037 -0.037 0.000 0.744 33 A CB 1.786 20.745 19.000 -0.069 0.000 1.239 33 A HN 0.403 nan 8.150 nan 0.000 0.435 34 V N 1.946 121.790 119.914 -0.117 0.000 2.540 34 V HA 0.726 4.846 4.120 0.000 0.000 0.302 34 V C -0.643 175.403 176.094 -0.079 0.000 1.035 34 V CA -0.559 61.716 62.300 -0.040 0.000 0.873 34 V CB 1.456 33.248 31.823 -0.051 0.000 0.992 34 V HN 1.037 nan 8.190 nan 0.000 0.428 35 V N 5.334 125.255 119.914 0.011 0.000 2.655 35 V HA 0.499 4.620 4.120 0.000 0.000 0.301 35 V C -0.253 175.862 176.094 0.036 0.000 1.082 35 V CA -0.526 61.770 62.300 -0.005 0.000 0.899 35 V CB 1.797 33.605 31.823 -0.025 0.000 1.014 35 V HN 0.982 nan 8.190 nan 0.000 0.429 36 N N 4.716 123.421 118.700 0.008 0.000 2.725 36 N HA -0.189 4.551 4.740 0.000 0.000 0.251 36 N C 1.043 176.563 175.510 0.017 0.000 1.031 36 N CA 1.863 54.921 53.050 0.014 0.000 0.720 36 N CB -1.273 37.229 38.487 0.025 0.000 0.930 36 N HN 2.011 nan 8.380 nan 0.000 0.543 37 G N -2.070 106.732 108.800 0.003 0.000 2.148 37 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 37 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 37 G C -0.032 174.866 174.900 -0.004 0.000 0.981 37 G CA 0.794 45.889 45.100 -0.008 0.000 0.670 37 G HN 0.356 nan 8.290 nan 0.000 0.528 38 M N 0.117 119.728 119.600 0.019 0.000 2.456 38 M HA 0.625 5.105 4.480 0.000 0.000 0.324 38 M C -0.057 176.250 176.300 0.011 0.000 1.124 38 M CA -1.011 54.286 55.300 -0.006 0.000 0.959 38 M CB 1.960 34.572 32.600 0.020 0.000 1.692 38 M HN -0.038 nan 8.290 nan 0.000 0.444 39 V N 3.236 123.101 119.914 -0.082 0.000 2.459 39 V HA 0.494 4.614 4.120 0.000 0.000 0.295 39 V C -1.159 174.853 176.094 -0.138 0.000 1.029 39 V CA -0.656 61.633 62.300 -0.019 0.000 0.874 39 V CB 1.498 33.316 31.823 -0.008 0.000 0.985 39 V HN 0.705 nan 8.190 nan 0.000 0.438 40 Y N 4.121 124.439 120.300 0.030 0.000 2.429 40 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 40 Y C -0.049 175.895 175.900 0.073 0.000 1.004 40 Y CA -0.816 57.316 58.100 0.052 0.000 1.075 40 Y CB 1.910 40.399 38.460 0.049 0.000 1.214 40 Y HN 0.396 nan 8.280 nan 0.000 0.455 41 L N 2.113 123.465 121.223 0.215 0.000 2.346 41 L HA 0.682 5.022 4.340 0.000 0.000 0.274 41 L C 0.663 177.640 176.870 0.179 0.000 1.007 41 L CA -1.054 53.890 54.840 0.174 0.000 0.818 41 L CB 1.782 43.920 42.059 0.131 0.000 1.284 41 L HN 0.812 nan 8.230 nan 0.000 0.424 42 G N 0.568 109.469 108.800 0.168 0.000 2.684 42 G HA2 0.360 4.320 3.960 0.000 0.000 0.255 42 G HA3 0.360 4.320 3.960 0.000 0.000 0.255 42 G C 0.296 175.286 174.900 0.149 0.000 1.219 42 G CA -0.153 45.043 45.100 0.160 0.000 0.901 42 G HN 0.773 nan 8.290 nan 0.000 0.548 43 G N -0.750 108.133 108.800 0.138 0.000 2.321 43 G HA2 0.359 4.319 3.960 0.000 0.000 0.237 43 G HA3 0.359 4.319 3.960 0.000 0.000 0.237 43 G C 0.222 175.206 174.900 0.140 0.000 1.282 43 G CA 0.502 45.673 45.100 0.118 0.000 0.886 43 G HN 0.683 nan 8.290 nan 0.000 0.528 44 S N 0.432 116.190 115.700 0.096 0.000 2.472 44 S HA 0.713 5.183 4.470 0.000 0.000 0.303 44 S C -0.004 174.624 174.600 0.046 0.000 1.099 44 S CA -0.298 57.953 58.200 0.085 0.000 1.077 44 S CB 1.164 64.372 63.200 0.014 0.000 1.031 44 S HN 1.314 nan 8.310 nan 0.000 0.487 45 V N 1.549 121.514 119.914 0.085 0.000 3.167 45 V HA 0.866 4.986 4.120 0.000 0.000 0.310 45 V C 0.577 176.698 176.094 0.045 0.000 1.207 45 V CA -0.644 61.687 62.300 0.052 0.000 1.059 45 V CB 1.200 33.050 31.823 0.046 0.000 1.079 45 V HN 0.889 nan 8.190 nan 0.000 0.446 46 G N 0.901 109.718 108.800 0.028 0.000 3.471 46 G HA2 0.452 4.412 3.960 0.000 0.000 0.254 46 G HA3 0.452 4.412 3.960 0.000 0.000 0.254 46 G C -0.099 174.788 174.900 -0.021 0.000 1.199 46 G CA -0.011 45.079 45.100 -0.017 0.000 1.683 46 G HN 0.581 nan 8.290 nan 0.000 0.625 47 I N 1.239 121.827 120.570 0.029 0.000 2.404 47 I HA 0.250 4.420 4.170 0.000 0.000 0.293 47 I C -0.357 175.762 176.117 0.003 0.000 0.992 47 I CA -1.145 60.203 61.300 0.079 0.000 1.149 47 I CB 1.944 40.063 38.000 0.198 0.000 1.315 47 I HN 0.238 nan 8.210 nan 0.000 0.446 48 D N 5.054 125.473 120.400 0.032 0.000 2.451 48 D HA 0.087 4.727 4.640 0.000 0.000 0.259 48 D C 0.889 177.191 176.300 0.004 0.000 1.201 48 D CA -0.585 53.425 54.000 0.017 0.000 1.028 48 D CB 0.770 41.659 40.800 0.148 0.000 1.095 48 D HN 0.294 nan 8.370 nan 0.000 0.539 49 K N -0.203 120.189 120.400 -0.013 0.000 2.152 49 K HA -0.155 4.165 4.320 0.000 0.000 0.206 49 K C 1.743 178.328 176.600 -0.025 0.000 1.048 49 K CA 1.833 58.094 56.287 -0.043 0.000 0.933 49 K CB -0.710 31.764 32.500 -0.043 0.000 0.721 49 K HN 0.432 nan 8.250 nan 0.000 0.447 50 S N -1.319 114.386 115.700 0.008 0.000 2.555 50 S HA 0.074 4.544 4.470 0.000 0.000 0.230 50 S C 1.400 176.013 174.600 0.021 0.000 0.978 50 S CA 0.669 58.877 58.200 0.014 0.000 0.934 50 S CB -0.452 62.763 63.200 0.025 0.000 0.766 50 S HN 0.596 nan 8.310 nan 0.000 0.533 51 G N 0.027 108.846 108.800 0.030 0.000 2.141 51 G HA2 -0.201 3.759 3.960 0.000 0.000 0.231 51 G HA3 -0.201 3.759 3.960 0.000 0.000 0.231 51 G C 0.047 174.999 174.900 0.086 0.000 0.984 51 G CA 0.078 45.210 45.100 0.053 0.000 0.660 51 G HN 0.609 nan 8.290 nan 0.000 0.525 52 T N 1.325 115.939 114.554 0.100 0.000 2.749 52 T HA 0.503 4.853 4.350 0.000 0.000 0.295 52 T C 0.230 175.046 174.700 0.193 0.000 0.936 52 T CA -0.270 61.900 62.100 0.117 0.000 1.060 52 T CB 1.827 70.748 68.868 0.088 0.000 0.904 52 T HN 0.542 nan 8.240 nan 0.000 0.500 53 L N 5.862 127.177 121.223 0.154 0.000 2.361 53 L HA 0.221 4.561 4.340 0.000 0.000 0.278 53 L C 0.484 177.482 176.870 0.212 0.000 1.113 53 L CA 0.029 54.972 54.840 0.171 0.000 0.849 53 L CB -0.201 41.922 42.059 0.106 0.000 1.155 53 L HN 0.654 nan 8.230 nan 0.000 0.452 54 H N 3.663 122.760 119.070 0.046 0.000 2.757 54 H HA 0.269 4.825 4.556 -0.000 0.000 0.370 54 H C 0.115 175.468 175.328 0.041 0.000 1.172 54 H CA -0.093 55.980 56.048 0.042 0.000 1.426 54 H CB 0.527 30.317 29.762 0.047 0.000 1.438 54 H HN 0.684 nan 8.280 nan 0.000 0.612 55 K N 1.481 121.946 120.400 0.109 0.000 2.248 55 K HA 0.478 4.798 4.320 0.000 0.000 0.281 55 K C 0.503 177.153 176.600 0.083 0.000 1.054 55 K CA -0.056 56.273 56.287 0.070 0.000 0.903 55 K CB 0.521 33.036 32.500 0.026 0.000 1.077 55 K HN 1.018 nan 8.250 nan 0.000 0.474 56 G N 0.599 109.446 108.800 0.078 0.000 2.699 56 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 56 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 56 G C 0.357 175.317 174.900 0.099 0.000 1.301 56 G CA -0.151 44.995 45.100 0.078 0.000 0.816 56 G HN 1.280 nan 8.290 nan 0.000 0.595 57 L N 0.777 122.060 121.223 0.100 0.000 2.012 57 L HA -0.023 4.317 4.340 0.000 0.000 0.210 57 L C 2.410 179.377 176.870 0.162 0.000 1.073 57 L CA 3.346 58.264 54.840 0.130 0.000 0.748 57 L CB -0.901 41.237 42.059 0.131 0.000 0.891 57 L HN 1.012 nan 8.230 nan 0.000 0.431 58 E N -0.453 119.829 120.200 0.137 0.000 2.031 58 E HA -0.240 4.110 4.350 0.000 0.000 0.193 58 E C 1.925 178.608 176.600 0.138 0.000 0.994 58 E CA 1.473 57.953 56.400 0.134 0.000 0.800 58 E CB 0.080 29.839 29.700 0.098 0.000 0.752 58 E HN 0.429 nan 8.360 nan 0.000 0.447 59 E N 0.479 120.763 120.200 0.140 0.000 2.106 59 E HA -0.176 4.174 4.350 0.000 0.000 0.192 59 E C 2.136 178.827 176.600 0.151 0.000 0.984 59 E CA 0.886 57.392 56.400 0.176 0.000 0.806 59 E CB -0.175 29.661 29.700 0.228 0.000 0.750 59 E HN 0.471 nan 8.360 nan 0.000 0.458 60 Q N 0.052 119.939 119.800 0.145 0.000 2.124 60 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 60 Q C 2.121 178.185 176.000 0.107 0.000 0.977 60 Q CA 1.638 57.502 55.803 0.101 0.000 0.850 60 Q CB -0.126 28.677 28.738 0.108 0.000 0.901 60 Q HN 0.220 nan 8.270 nan 0.000 0.429 61 T N 0.634 115.301 114.554 0.188 0.000 2.708 61 T HA -0.111 4.239 4.350 0.000 0.000 0.266 61 T C 1.744 176.603 174.700 0.265 0.000 1.037 61 T CA 0.954 63.230 62.100 0.293 0.000 1.146 61 T CB -0.101 69.000 68.868 0.388 0.000 0.865 61 T HN 0.238 nan 8.240 nan 0.000 0.435 62 R N 0.653 121.257 120.500 0.174 0.000 2.081 62 R HA -0.091 4.249 4.340 0.000 0.000 0.235 62 R C 2.647 178.991 176.300 0.073 0.000 1.131 62 R CA 1.347 57.525 56.100 0.129 0.000 0.960 62 R CB -0.306 30.044 30.300 0.082 0.000 0.856 62 R HN 0.301 nan 8.270 nan 0.000 0.436 63 Q N 0.389 120.177 119.800 -0.019 0.000 2.119 63 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 63 Q C 1.761 177.721 176.000 -0.068 0.000 0.972 63 Q CA 2.031 57.755 55.803 -0.131 0.000 0.847 63 Q CB -0.238 28.263 28.738 -0.395 0.000 0.903 63 Q HN 0.172 nan 8.270 nan 0.000 0.433 64 T N -0.012 114.512 114.554 -0.050 0.000 2.684 64 T HA -0.123 4.227 4.350 0.000 0.000 0.267 64 T C 1.149 175.746 174.700 -0.173 0.000 1.036 64 T CA 1.562 63.586 62.100 -0.125 0.000 1.148 64 T CB -0.387 68.362 68.868 -0.199 0.000 0.863 64 T HN 0.256 nan 8.240 nan 0.000 0.436 65 F N 1.118 121.095 119.950 0.045 0.000 2.367 65 F HA 0.088 4.615 4.527 0.000 0.000 0.298 65 F C 2.183 177.964 175.800 -0.032 0.000 1.094 65 F CA 0.343 58.348 58.000 0.008 0.000 1.409 65 F CB -0.455 38.516 39.000 -0.049 0.000 1.064 65 F HN 0.117 nan 8.300 nan 0.000 0.528 66 D N 0.074 120.538 120.400 0.107 0.000 2.117 66 D HA -0.174 4.466 4.640 0.000 0.000 0.197 66 D C 1.934 178.245 176.300 0.020 0.000 0.987 66 D CA 1.373 55.397 54.000 0.039 0.000 0.829 66 D CB -0.133 40.671 40.800 0.007 0.000 0.961 66 D HN -0.023 nan 8.370 nan 0.000 0.460 67 N N 0.065 118.764 118.700 -0.001 0.000 2.069 67 N HA -0.136 4.604 4.740 0.000 0.000 0.191 67 N C 2.027 177.547 175.510 0.016 0.000 1.031 67 N CA 0.791 53.834 53.050 -0.012 0.000 0.852 67 N CB -0.366 38.106 38.487 -0.024 0.000 1.018 67 N HN 0.356 nan 8.380 nan 0.000 0.423 68 I N 0.808 121.400 120.570 0.037 0.000 2.179 68 I HA -0.245 3.925 4.170 0.000 0.000 0.242 68 I C 2.648 178.823 176.117 0.096 0.000 1.088 68 I CA 0.923 62.272 61.300 0.082 0.000 1.357 68 I CB -0.191 37.888 38.000 0.131 0.000 1.051 68 I HN 0.132 nan 8.210 nan 0.000 0.409 69 R N 1.465 122.019 120.500 0.089 0.000 2.083 69 R HA -0.212 4.128 4.340 0.000 0.000 0.237 69 R C 2.289 178.623 176.300 0.056 0.000 1.137 69 R CA 1.737 57.876 56.100 0.064 0.000 0.951 69 R CB -0.080 30.238 30.300 0.029 0.000 0.851 69 R HN 0.281 nan 8.270 nan 0.000 0.434 70 K N -0.284 120.139 120.400 0.040 0.000 2.057 70 K HA -0.139 4.181 4.320 0.000 0.000 0.207 70 K C 2.278 178.914 176.600 0.059 0.000 1.049 70 K CA 1.624 57.932 56.287 0.034 0.000 0.931 70 K CB -0.183 32.313 32.500 -0.006 0.000 0.714 70 K HN 0.285 nan 8.250 nan 0.000 0.440 71 C N 1.063 120.392 119.300 0.048 0.000 2.432 71 C HA -0.090 4.370 4.460 0.000 0.000 0.277 71 C C 2.576 177.645 174.990 0.133 0.000 1.249 71 C CA 0.607 59.673 59.018 0.080 0.000 1.725 71 C CB -0.841 26.937 27.740 0.063 0.000 2.028 71 C HN 0.414 nan 8.230 nan 0.000 0.477 72 L N 0.371 121.656 121.223 0.103 0.000 2.046 72 L HA -0.166 4.174 4.340 0.000 0.000 0.208 72 L C 2.638 179.549 176.870 0.069 0.000 1.077 72 L CA 1.615 56.507 54.840 0.087 0.000 0.747 72 L CB -0.762 41.353 42.059 0.093 0.000 0.896 72 L HN 0.452 nan 8.230 nan 0.000 0.432 73 E N -0.847 119.400 120.200 0.079 0.000 2.106 73 E HA -0.260 4.090 4.350 0.000 0.000 0.192 73 E C 2.027 178.675 176.600 0.080 0.000 0.984 73 E CA 1.182 57.617 56.400 0.058 0.000 0.806 73 E CB -0.157 29.579 29.700 0.060 0.000 0.750 73 E HN 0.404 nan 8.360 nan 0.000 0.458 74 Y N 0.903 121.198 120.300 -0.009 0.000 2.274 74 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 74 Y C 1.804 177.695 175.900 -0.015 0.000 1.145 74 Y CA 1.332 59.426 58.100 -0.009 0.000 1.203 74 Y CB 0.012 38.471 38.460 -0.001 0.000 0.984 74 Y HN -0.051 nan 8.280 nan 0.000 0.533 75 A N -0.145 122.706 122.820 0.052 0.000 2.411 75 A HA 0.161 4.481 4.320 0.000 0.000 0.251 75 A C 0.744 178.281 177.584 -0.078 0.000 1.317 75 A CA 0.528 52.548 52.037 -0.028 0.000 0.904 75 A CB -0.885 18.142 19.000 0.044 0.000 0.993 75 A HN 0.580 nan 8.150 nan 0.000 0.504 76 N N -1.136 117.504 118.700 -0.099 0.000 2.758 76 N HA -0.157 4.583 4.740 0.000 0.000 0.248 76 N C -0.076 175.320 175.510 -0.191 0.000 1.076 76 N CA 1.075 54.045 53.050 -0.133 0.000 0.696 76 N CB -1.473 36.934 38.487 -0.134 0.000 0.979 76 N HN 0.561 nan 8.380 nan 0.000 0.550 77 S N -2.171 113.434 115.700 -0.158 0.000 3.331 77 S HA 0.981 5.451 4.470 0.000 0.000 0.316 77 S C -0.139 174.406 174.600 -0.092 0.000 1.104 77 S CA 0.141 58.209 58.200 -0.220 0.000 0.977 77 S CB 1.559 64.707 63.200 -0.086 0.000 1.370 77 S HN 0.958 nan 8.310 nan 0.000 0.731 78 G N -0.156 108.693 108.800 0.082 0.000 2.356 78 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 78 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 78 G C -0.085 174.955 174.900 0.233 0.000 1.423 78 G CA -0.521 44.687 45.100 0.180 0.000 0.806 78 G HN 0.639 nan 8.290 nan 0.000 0.527 79 L N 0.235 121.550 121.223 0.153 0.000 2.079 79 L HA -0.050 4.290 4.340 0.000 0.000 0.210 79 L C 2.565 179.555 176.870 0.199 0.000 1.081 79 L CA 1.990 56.916 54.840 0.145 0.000 0.752 79 L CB -0.239 41.782 42.059 -0.064 0.000 0.896 79 L HN 0.761 nan 8.230 nan 0.000 0.433 80 D N -1.432 119.040 120.400 0.120 0.000 2.378 80 D HA -0.207 4.433 4.640 0.000 0.000 0.227 80 D C 1.328 177.529 176.300 -0.164 0.000 1.012 80 D CA 0.918 54.907 54.000 -0.017 0.000 0.905 80 D CB -0.227 40.497 40.800 -0.126 0.000 0.895 80 D HN 0.406 nan 8.370 nan 0.000 0.532 81 Y N 0.297 120.627 120.300 0.051 0.000 2.467 81 Y HA 0.333 4.883 4.550 0.000 0.000 0.250 81 Y C 1.006 176.921 175.900 0.025 0.000 1.155 81 Y CA -0.659 57.458 58.100 0.027 0.000 1.249 81 Y CB 0.396 38.864 38.460 0.014 0.000 1.146 81 Y HN -0.173 nan 8.280 nan 0.000 0.524 82 I N 0.356 121.027 120.570 0.168 0.000 2.598 82 I HA -0.095 4.075 4.170 0.000 0.000 0.284 82 I C 1.136 177.271 176.117 0.030 0.000 1.140 82 I CA 0.284 61.648 61.300 0.107 0.000 1.420 82 I CB 1.233 39.329 38.000 0.160 0.000 1.387 82 I HN 0.031 nan 8.210 nan 0.000 0.553 83 V N 4.931 124.845 119.914 -0.000 0.000 2.795 83 V HA 0.087 4.207 4.120 0.000 0.000 0.243 83 V C 0.695 176.766 176.094 -0.038 0.000 1.069 83 V CA 1.132 63.417 62.300 -0.024 0.000 1.089 83 V CB 0.895 32.701 31.823 -0.027 0.000 0.756 83 V HN 0.783 nan 8.190 nan 0.000 0.471 84 S N -0.519 115.161 115.700 -0.034 0.000 2.537 84 S HA 0.711 5.181 4.470 0.000 0.000 0.270 84 S C -1.544 173.054 174.600 -0.004 0.000 1.142 84 S CA -0.466 57.717 58.200 -0.029 0.000 0.870 84 S CB 1.620 64.806 63.200 -0.023 0.000 1.112 84 S HN 0.647 nan 8.310 nan 0.000 0.466 85 L N 1.321 122.547 121.223 0.005 0.000 2.568 85 L HA 0.751 5.091 4.340 0.000 0.000 0.257 85 L C -1.084 175.784 176.870 -0.003 0.000 1.024 85 L CA -0.728 54.136 54.840 0.041 0.000 0.854 85 L CB 1.403 43.541 42.059 0.132 0.000 1.460 85 L HN 0.656 nan 8.230 nan 0.000 0.409 86 N N 0.570 119.247 118.700 -0.038 0.000 2.272 86 N HA 0.808 5.548 4.740 0.000 0.000 0.305 86 N C -1.454 173.936 175.510 -0.199 0.000 1.103 86 N CA -0.675 52.272 53.050 -0.171 0.000 0.791 86 N CB 2.625 40.937 38.487 -0.291 0.000 1.356 86 N HN 0.524 nan 8.380 nan 0.000 0.486 87 I N 1.861 122.262 120.570 -0.282 0.000 2.406 87 I HA 0.367 4.537 4.170 0.000 0.000 0.290 87 I C -1.150 174.713 176.117 -0.423 0.000 0.999 87 I CA -0.566 60.585 61.300 -0.249 0.000 1.124 87 I CB 1.064 38.968 38.000 -0.160 0.000 1.289 87 I HN 0.329 nan 8.210 nan 0.000 0.441 88 F N 6.479 126.363 119.950 -0.111 0.000 2.402 88 F HA 0.507 5.034 4.527 0.000 0.000 0.355 88 F C -0.098 175.596 175.800 -0.177 0.000 1.123 88 F CA -0.523 57.406 58.000 -0.119 0.000 1.021 88 F CB 1.066 40.019 39.000 -0.079 0.000 1.160 88 F HN 0.126 nan 8.300 nan 0.000 0.451 89 L N 2.158 123.371 121.223 -0.017 0.000 2.343 89 L HA 0.409 4.749 4.340 0.000 0.000 0.275 89 L C 0.661 177.516 176.870 -0.024 0.000 1.056 89 L CA -0.863 53.915 54.840 -0.103 0.000 0.804 89 L CB 1.676 43.625 42.059 -0.183 0.000 1.203 89 L HN 0.544 nan 8.230 nan 0.000 0.440 90 S N 0.174 115.855 115.700 -0.032 0.000 2.560 90 S HA -0.022 4.448 4.470 0.000 0.000 0.284 90 S C 1.431 176.020 174.600 -0.018 0.000 1.327 90 S CA -0.070 58.117 58.200 -0.023 0.000 1.055 90 S CB 0.805 63.993 63.200 -0.019 0.000 0.868 90 S HN 0.799 nan 8.310 nan 0.000 0.506 91 T N 1.681 116.223 114.554 -0.019 0.000 2.897 91 T HA -0.141 4.209 4.350 0.000 0.000 0.271 91 T C 1.875 176.569 174.700 -0.010 0.000 1.084 91 T CA 1.393 63.485 62.100 -0.014 0.000 1.123 91 T CB -0.762 68.095 68.868 -0.019 0.000 0.865 91 T HN 0.740 nan 8.240 nan 0.000 0.496 92 S N 1.032 116.726 115.700 -0.010 0.000 2.515 92 S HA 0.185 4.655 4.470 0.000 0.000 0.231 92 S C 0.851 175.453 174.600 0.003 0.000 0.987 92 S CA -0.324 57.874 58.200 -0.004 0.000 0.936 92 S CB -0.845 62.353 63.200 -0.004 0.000 0.766 92 S HN 0.545 nan 8.310 nan 0.000 0.528 93 L N 3.361 124.585 121.223 0.002 0.000 2.456 93 L HA 0.207 4.547 4.340 0.000 0.000 0.272 93 L C 1.072 177.951 176.870 0.014 0.000 1.189 93 L CA -0.438 54.409 54.840 0.011 0.000 0.846 93 L CB 0.447 42.510 42.059 0.007 0.000 1.111 93 L HN 0.402 nan 8.230 nan 0.000 0.475 94 S N 0.666 116.380 115.700 0.022 0.000 2.634 94 S HA 0.084 4.554 4.470 0.000 0.000 0.261 94 S C 0.614 175.231 174.600 0.028 0.000 1.271 94 S CA -0.741 57.473 58.200 0.023 0.000 0.985 94 S CB 1.121 64.336 63.200 0.025 0.000 0.968 94 S HN 0.584 nan 8.310 nan 0.000 0.568 95 D N 1.043 121.459 120.400 0.026 0.000 2.144 95 D HA -0.045 4.595 4.640 0.000 0.000 0.199 95 D C 2.096 178.420 176.300 0.041 0.000 0.984 95 D CA 1.532 55.550 54.000 0.030 0.000 0.834 95 D CB -0.651 40.163 40.800 0.024 0.000 0.955 95 D HN 0.522 nan 8.370 nan 0.000 0.465 96 S N 0.417 116.142 115.700 0.040 0.000 2.368 96 S HA -0.129 4.341 4.470 0.000 0.000 0.224 96 S C 1.818 176.458 174.600 0.066 0.000 1.029 96 S CA 0.847 59.075 58.200 0.048 0.000 0.988 96 S CB -0.105 63.119 63.200 0.040 0.000 0.838 96 S HN 0.357 nan 8.310 nan 0.000 0.462 97 E N 0.805 121.045 120.200 0.066 0.000 2.072 97 E HA -0.187 4.163 4.350 0.000 0.000 0.191 97 E C 2.179 178.853 176.600 0.123 0.000 0.985 97 E CA 1.045 57.498 56.400 0.088 0.000 0.801 97 E CB -0.095 29.646 29.700 0.069 0.000 0.750 97 E HN 0.589 nan 8.360 nan 0.000 0.452 98 E N 0.719 120.976 120.200 0.095 0.000 2.077 98 E HA -0.203 4.147 4.350 0.000 0.000 0.193 98 E C 2.007 178.708 176.600 0.170 0.000 0.989 98 E CA 1.077 57.545 56.400 0.114 0.000 0.800 98 E CB -0.063 29.670 29.700 0.055 0.000 0.746 98 E HN 0.217 nan 8.360 nan 0.000 0.452 99 A N 1.057 123.947 122.820 0.117 0.000 1.902 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 2.197 179.851 177.584 0.117 0.000 1.181 99 A CA 1.640 53.739 52.037 0.104 0.000 0.623 99 A CB -0.512 18.528 19.000 0.067 0.000 0.818 99 A HN 0.150 nan 8.150 nan 0.000 0.443 100 R N -0.697 119.877 120.500 0.124 0.000 2.096 100 R HA -0.109 4.231 4.340 0.000 0.000 0.235 100 R C 1.715 178.104 176.300 0.148 0.000 1.127 100 R CA 1.810 57.978 56.100 0.115 0.000 0.968 100 R CB -1.163 29.201 30.300 0.108 0.000 0.861 100 R HN 0.510 nan 8.270 nan 0.000 0.440 101 F N 1.170 121.173 119.950 0.087 0.000 2.091 101 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 101 F C 1.619 177.509 175.800 0.149 0.000 1.103 101 F CA 2.016 60.093 58.000 0.128 0.000 1.228 101 F CB -0.402 38.669 39.000 0.117 0.000 0.984 101 F HN 0.107 nan 8.300 nan 0.000 0.477 102 N N 0.667 119.436 118.700 0.115 0.000 2.244 102 N HA -0.152 4.588 4.740 0.000 0.000 0.183 102 N C 1.725 177.232 175.510 -0.005 0.000 1.016 102 N CA 1.542 54.601 53.050 0.015 0.000 0.866 102 N CB -0.412 38.135 38.487 0.100 0.000 0.980 102 N HN 0.546 nan 8.380 nan 0.000 0.430 103 E N 0.790 120.994 120.200 0.008 0.000 2.051 103 E HA -0.104 4.246 4.350 0.000 0.000 0.192 103 E C 2.047 178.619 176.600 -0.048 0.000 0.991 103 E CA 0.751 57.149 56.400 -0.004 0.000 0.799 103 E CB -0.127 29.580 29.700 0.012 0.000 0.748 103 E HN 0.285 nan 8.360 nan 0.000 0.449 104 L N -0.125 121.050 121.223 -0.080 0.000 2.093 104 L HA -0.182 4.158 4.340 0.000 0.000 0.208 104 L C 2.484 179.212 176.870 -0.236 0.000 1.085 104 L CA 1.012 55.776 54.840 -0.126 0.000 0.755 104 L CB -0.436 41.576 42.059 -0.078 0.000 0.904 104 L HN 0.179 nan 8.230 nan 0.000 0.435 105 Y N 1.054 121.076 120.300 -0.464 0.000 2.165 105 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 105 Y C 2.693 178.444 175.900 -0.249 0.000 1.155 105 Y CA 1.589 59.391 58.100 -0.497 0.000 1.164 105 Y CB -0.075 38.079 38.460 -0.510 0.000 0.978 105 Y HN -0.011 nan 8.280 nan 0.000 0.513 106 R N 0.055 120.536 120.500 -0.033 0.000 2.235 106 R HA -0.109 4.231 4.340 0.000 0.000 0.213 106 R C 1.868 178.088 176.300 -0.133 0.000 1.059 106 R CA 1.309 57.387 56.100 -0.036 0.000 0.997 106 R CB -0.163 30.151 30.300 0.022 0.000 0.884 106 R HN 0.543 nan 8.270 nan 0.000 0.462 107 E N -0.030 120.059 120.200 -0.185 0.000 2.285 107 E HA -0.077 4.273 4.350 0.000 0.000 0.194 107 E C 1.746 178.158 176.600 -0.313 0.000 0.997 107 E CA 0.693 56.975 56.400 -0.197 0.000 0.845 107 E CB 0.315 29.924 29.700 -0.153 0.000 0.782 107 E HN 0.095 nan 8.360 nan 0.000 0.491 108 V N 0.321 119.925 119.914 -0.516 0.000 2.379 108 V HA -0.091 4.029 4.120 0.000 0.000 0.243 108 V C 0.535 176.058 176.094 -0.953 0.000 1.035 108 V CA 1.086 62.894 62.300 -0.820 0.000 1.035 108 V CB -0.090 30.955 31.823 -1.297 0.000 0.673 108 V HN 0.106 nan 8.190 nan 0.000 0.457 109 F N -0.613 119.028 119.950 -0.514 0.000 2.300 109 F HA 0.341 4.868 4.527 -0.000 0.000 0.364 109 F C 0.890 176.550 175.800 -0.234 0.000 1.090 109 F CA -0.596 57.182 58.000 -0.369 0.000 1.200 109 F CB 0.275 38.999 39.000 -0.461 0.000 1.493 109 F HN -0.018 nan 8.300 nan 0.000 0.518 110 C N 0.535 119.787 119.300 -0.080 0.000 2.618 110 C HA 0.177 4.637 4.460 0.000 0.000 0.264 110 C C 0.954 175.927 174.990 -0.027 0.000 1.334 110 C CA -0.253 58.727 59.018 -0.064 0.000 1.731 110 C CB -0.765 26.923 27.740 -0.088 0.000 1.852 110 C HN 0.399 nan 8.230 nan 0.000 0.566 111 V N 2.492 122.401 119.914 -0.009 0.000 2.294 111 V HA 0.193 4.313 4.120 0.000 0.000 0.272 111 V C -1.405 174.692 176.094 0.005 0.000 1.027 111 V CA -0.908 61.388 62.300 -0.007 0.000 0.823 111 V CB 1.107 32.921 31.823 -0.015 0.000 1.030 111 V HN 0.143 nan 8.190 nan 0.000 0.457 112 P HA -0.207 nan 4.420 nan 0.000 0.216 112 P C 1.632 178.932 177.300 0.001 0.000 1.153 112 P CA 1.835 64.940 63.100 0.009 0.000 0.858 112 P CB 0.302 32.005 31.700 0.005 0.000 0.789 113 A N -0.779 122.037 122.820 -0.007 0.000 2.019 113 A HA -0.131 4.189 4.320 0.000 0.000 0.219 113 A C 1.879 179.452 177.584 -0.018 0.000 1.164 113 A CA 2.220 54.249 52.037 -0.013 0.000 0.644 113 A CB -1.582 17.409 19.000 -0.015 0.000 0.805 113 A HN 0.371 nan 8.150 nan 0.000 0.449 114 T N -2.945 111.598 114.554 -0.018 0.000 3.174 114 T HA 0.330 4.680 4.350 0.000 0.000 0.269 114 T C 0.404 175.086 174.700 -0.030 0.000 1.017 114 T CA -0.608 61.475 62.100 -0.028 0.000 0.899 114 T CB -0.199 68.648 68.868 -0.034 0.000 1.077 114 T HN 0.344 nan 8.240 nan 0.000 0.552 115 R N 2.889 123.370 120.500 -0.031 0.000 2.623 115 R HA 0.296 4.636 4.340 0.000 0.000 0.271 115 R C -2.061 174.159 176.300 -0.133 0.000 1.043 115 R CA -1.197 54.853 56.100 -0.083 0.000 1.083 115 R CB 0.047 30.330 30.300 -0.029 0.000 0.974 115 R HN 0.358 nan 8.270 nan 0.000 0.436 116 P HA 0.058 nan 4.420 nan 0.000 0.274 116 P C -0.271 176.955 177.300 -0.123 0.000 1.246 116 P CA -0.509 62.480 63.100 -0.186 0.000 0.795 116 P CB 0.516 32.058 31.700 -0.263 0.000 1.006 117 C N 1.361 120.614 119.300 -0.079 0.000 2.611 117 C HA 0.223 4.683 4.460 0.000 0.000 0.416 117 C C 1.137 176.092 174.990 -0.058 0.000 1.366 117 C CA 0.279 59.263 59.018 -0.057 0.000 1.761 117 C CB -1.452 26.263 27.740 -0.041 0.000 2.619 117 C HN 0.555 nan 8.230 nan 0.000 0.606 118 R N 1.422 121.887 120.500 -0.059 0.000 2.668 118 R HA 0.697 5.037 4.340 0.000 0.000 0.272 118 R C -1.014 175.238 176.300 -0.081 0.000 1.019 118 R CA -0.376 55.681 56.100 -0.070 0.000 0.894 118 R CB 1.615 31.856 30.300 -0.098 0.000 1.228 118 R HN 1.008 nan 8.270 nan 0.000 0.460 119 C N -0.099 119.140 119.300 -0.102 0.000 3.080 119 C HA 0.887 5.347 4.460 0.000 0.000 0.307 119 C C -0.872 174.024 174.990 -0.157 0.000 1.311 119 C CA -1.023 57.926 59.018 -0.115 0.000 1.533 119 C CB 1.071 28.746 27.740 -0.108 0.000 1.970 119 C HN 0.892 nan 8.230 nan 0.000 0.467 120 C N 3.158 122.372 119.300 -0.144 0.000 2.716 120 C HA 0.831 5.291 4.460 0.000 0.000 0.366 120 C C -0.465 174.457 174.990 -0.112 0.000 1.073 120 C CA 0.348 59.270 59.018 -0.161 0.000 1.260 120 C CB 0.143 27.805 27.740 -0.131 0.000 1.755 120 C HN 1.740 nan 8.230 nan 0.000 0.475 121 V N 3.905 123.759 119.914 -0.100 0.000 3.130 121 V HA 0.732 4.852 4.120 0.000 0.000 0.310 121 V C -0.655 175.484 176.094 0.074 0.000 1.158 121 V CA -0.998 61.304 62.300 0.004 0.000 1.029 121 V CB 1.705 33.563 31.823 0.060 0.000 1.057 121 V HN 0.872 nan 8.190 nan 0.000 0.436 122 R N 1.011 121.551 120.500 0.066 0.000 2.410 122 R HA 0.872 5.212 4.340 0.000 0.000 0.288 122 R C -0.223 176.123 176.300 0.078 0.000 1.051 122 R CA 0.328 56.462 56.100 0.058 0.000 1.021 122 R CB 1.617 31.926 30.300 0.015 0.000 1.032 122 R HN 1.258 nan 8.270 nan 0.000 0.481 123 A N 1.584 124.424 122.820 0.033 0.000 2.609 123 A HA 0.232 4.552 4.320 0.000 0.000 0.291 123 A C -1.521 176.003 177.584 -0.098 0.000 1.096 123 A CA -0.742 51.252 52.037 -0.072 0.000 0.684 123 A CB 1.769 20.613 19.000 -0.259 0.000 1.282 123 A HN 0.661 nan 8.150 nan 0.000 0.412 124 Q N 1.563 121.290 119.800 -0.121 0.000 2.344 124 Q HA 0.477 4.817 4.340 0.000 0.000 0.253 124 Q C -1.027 174.891 176.000 -0.136 0.000 1.050 124 Q CA -0.060 55.681 55.803 -0.103 0.000 0.912 124 Q CB -0.015 28.672 28.738 -0.086 0.000 1.258 124 Q HN 0.628 nan 8.270 nan 0.000 0.443 125 L N 2.407 123.562 121.223 -0.112 0.000 2.454 125 L HA 0.300 4.640 4.340 0.000 0.000 0.256 125 L C 0.593 177.405 176.870 -0.097 0.000 1.136 125 L CA -0.923 53.846 54.840 -0.118 0.000 0.804 125 L CB 0.754 42.763 42.059 -0.083 0.000 1.181 125 L HN 0.614 nan 8.230 nan 0.000 0.469 126 Q N 0.270 120.008 119.800 -0.104 0.000 2.524 126 Q HA 0.016 4.356 4.340 0.000 0.000 0.246 126 Q C -0.203 175.756 176.000 -0.068 0.000 1.063 126 Q CA 0.021 55.768 55.803 -0.092 0.000 0.945 126 Q CB 0.391 29.058 28.738 -0.118 0.000 1.292 126 Q HN 0.398 nan 8.270 nan 0.000 0.518 127 E N -0.270 119.897 120.200 -0.055 0.000 2.652 127 E HA -0.080 4.270 4.350 0.000 0.000 0.255 127 E C 0.592 177.177 176.600 -0.025 0.000 0.952 127 E CA 0.936 57.315 56.400 -0.035 0.000 0.947 127 E CB -0.168 29.515 29.700 -0.028 0.000 0.912 127 E HN 0.761 nan 8.360 nan 0.000 0.489 128 G N 3.789 112.581 108.800 -0.014 0.000 2.253 128 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 128 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 128 G C 0.253 175.156 174.900 0.005 0.000 0.998 128 G CA 0.240 45.341 45.100 0.001 0.000 0.621 128 G HN 0.508 nan 8.290 nan 0.000 0.524 129 L N 1.106 122.322 121.223 -0.011 0.000 2.360 129 L HA 0.426 4.766 4.340 0.000 0.000 0.276 129 L C 1.753 178.621 176.870 -0.003 0.000 1.121 129 L CA -0.454 54.381 54.840 -0.008 0.000 0.845 129 L CB 0.949 42.988 42.059 -0.033 0.000 1.143 129 L HN 0.115 nan 8.230 nan 0.000 0.452 130 L N 3.986 125.217 121.223 0.014 0.000 2.515 130 L HA 0.265 4.605 4.340 0.000 0.000 0.223 130 L C 0.259 177.127 176.870 -0.004 0.000 1.079 130 L CA 0.256 55.104 54.840 0.013 0.000 0.857 130 L CB 0.703 42.785 42.059 0.039 0.000 1.050 130 L HN 0.440 nan 8.230 nan 0.000 0.476 131 V N -0.269 119.647 119.914 0.002 0.000 3.012 131 V HA 0.486 4.606 4.120 0.000 0.000 0.307 131 V C -1.888 174.206 176.094 0.001 0.000 1.166 131 V CA -0.344 61.940 62.300 -0.028 0.000 0.974 131 V CB 2.691 34.510 31.823 -0.007 0.000 1.040 131 V HN 0.202 nan 8.190 nan 0.000 0.428 132 E N 3.499 123.707 120.200 0.013 0.000 2.304 132 E HA 0.669 5.019 4.350 0.000 0.000 0.277 132 E C -2.113 174.516 176.600 0.049 0.000 0.898 132 E CA -0.567 55.860 56.400 0.045 0.000 0.764 132 E CB 2.446 32.198 29.700 0.087 0.000 1.216 132 E HN 0.580 nan 8.360 nan 0.000 0.419 133 V N 4.860 124.780 119.914 0.010 0.000 2.384 133 V HA 0.499 4.619 4.120 0.000 0.000 0.287 133 V C 0.044 176.165 176.094 0.046 0.000 1.020 133 V CA -0.534 61.769 62.300 0.005 0.000 0.850 133 V CB 1.116 32.890 31.823 -0.082 0.000 0.987 133 V HN 0.535 nan 8.190 nan 0.000 0.436 134 V N 1.945 121.887 119.914 0.048 0.000 3.141 134 V HA 0.698 4.818 4.120 0.000 0.000 0.312 134 V C 0.234 176.368 176.094 0.066 0.000 1.157 134 V CA -1.046 61.305 62.300 0.087 0.000 1.041 134 V CB 2.020 33.939 31.823 0.160 0.000 1.071 134 V HN 0.757 nan 8.190 nan 0.000 0.441 135 N N -0.431 118.331 118.700 0.103 0.000 2.721 135 N HA -0.135 4.605 4.740 0.000 0.000 0.249 135 N C -0.125 175.435 175.510 0.083 0.000 1.072 135 N CA 0.996 54.112 53.050 0.109 0.000 0.710 135 N CB -1.234 37.300 38.487 0.078 0.000 0.993 135 N HN 0.808 nan 8.380 nan 0.000 0.547 136 V N 0.906 120.874 119.914 0.090 0.000 2.479 136 V HA 0.132 4.253 4.120 0.000 0.000 0.281 136 V C 0.837 176.927 176.094 -0.007 0.000 1.031 136 V CA -0.065 62.277 62.300 0.069 0.000 1.038 136 V CB 1.328 33.214 31.823 0.105 0.000 0.981 136 V HN 0.032 nan 8.190 nan 0.000 0.478 137 V N 4.818 124.684 119.914 -0.080 0.000 2.487 137 V HA 0.891 5.011 4.120 0.000 0.000 0.298 137 V C 0.150 176.151 176.094 -0.156 0.000 1.028 137 V CA -0.332 61.805 62.300 -0.272 0.000 0.860 137 V CB 1.580 33.217 31.823 -0.309 0.000 0.991 137 V HN 1.009 nan 8.190 nan 0.000 0.427 138 A N 3.500 126.220 122.820 -0.167 0.000 2.539 138 A HA 0.980 5.300 4.320 0.000 0.000 0.296 138 A C -0.298 177.263 177.584 -0.038 0.000 1.073 138 A CA -0.304 51.713 52.037 -0.034 0.000 0.700 138 A CB 1.779 20.804 19.000 0.041 0.000 1.296 138 A HN 1.367 nan 8.150 nan 0.000 0.405 139 A N 0.739 123.590 122.820 0.052 0.000 2.316 139 A HA 0.595 4.915 4.320 0.000 0.000 0.284 139 A C 0.218 177.791 177.584 -0.019 0.000 1.115 139 A CA -0.301 51.766 52.037 0.049 0.000 0.812 139 A CB 0.211 19.289 19.000 0.131 0.000 1.064 139 A HN 0.845 nan 8.150 nan 0.000 0.489 140 Q N 0.732 120.487 119.800 -0.076 0.000 2.368 140 Q HA 0.210 4.550 4.340 0.000 0.000 0.237 140 Q C -0.105 175.731 176.000 -0.272 0.000 0.987 140 Q CA -0.182 55.514 55.803 -0.178 0.000 0.896 140 Q CB 0.913 29.583 28.738 -0.113 0.000 1.241 140 Q HN 0.688 nan 8.270 nan 0.000 0.485 141 K N 0.000 120.154 120.400 -0.410 0.000 2.780 141 K HA 0.000 4.320 4.320 0.000 0.000 0.191 141 K CA 0.000 56.065 56.287 -0.370 0.000 0.838 141 K CB 0.000 32.263 32.500 -0.395 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543