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 3lqw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEVLLVKKLV EDAIVPTRGS KCAAGIDLYS NTNFIIQPHE RFLVSTGVSV DATA SEQUENCE QIPHQCYGRI APRSSLALKY GIDVGAGVID EDYRGEIKVI LFNHSNEIFN DATA SEQUENCE GRKGDRIAQL IIERISYCRI SEVKELNTT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.029 0.000 2.045 2 D CA 0.000 54.014 54.000 0.022 0.000 0.868 2 D CB 0.000 40.812 40.800 0.020 0.000 0.688 3 E N 1.430 121.647 120.200 0.028 0.000 2.238 3 E HA 0.731 5.081 4.350 0.000 0.000 0.267 3 E C -0.948 175.669 176.600 0.029 0.000 0.887 3 E CA -1.152 55.268 56.400 0.034 0.000 0.769 3 E CB 2.655 32.374 29.700 0.033 0.000 1.187 3 E HN 0.150 nan 8.360 nan 0.000 0.416 4 V N 2.623 122.556 119.914 0.033 0.000 2.760 4 V HA 0.271 4.392 4.120 0.000 0.000 0.309 4 V C -1.013 175.101 176.094 0.033 0.000 1.077 4 V CA -0.942 61.375 62.300 0.028 0.000 0.910 4 V CB 1.880 33.718 31.823 0.024 0.000 1.008 4 V HN 0.520 nan 8.190 nan 0.000 0.424 5 L N 5.516 126.757 121.223 0.030 0.000 2.260 5 L HA 0.549 4.889 4.340 0.000 0.000 0.289 5 L C -0.532 176.357 176.870 0.032 0.000 1.057 5 L CA 0.366 55.227 54.840 0.033 0.000 0.811 5 L CB 0.474 42.551 42.059 0.030 0.000 1.184 5 L HN 0.551 nan 8.230 nan 0.000 0.429 6 L N 5.925 127.167 121.223 0.032 0.000 2.326 6 L HA 0.561 4.901 4.340 0.000 0.000 0.278 6 L C -0.590 176.296 176.870 0.027 0.000 1.092 6 L CA -0.767 54.088 54.840 0.025 0.000 0.810 6 L CB 1.505 43.577 42.059 0.021 0.000 1.153 6 L HN 0.331 nan 8.230 nan 0.000 0.439 7 V N 3.064 122.991 119.914 0.023 0.000 2.531 7 V HA 0.346 4.466 4.120 0.000 0.000 0.301 7 V C -0.241 175.861 176.094 0.014 0.000 1.034 7 V CA -0.821 61.493 62.300 0.024 0.000 0.865 7 V CB 1.916 33.757 31.823 0.031 0.000 0.995 7 V HN 0.650 nan 8.190 nan 0.000 0.424 8 K N 4.214 124.620 120.400 0.009 0.000 2.265 8 K HA 0.482 4.802 4.320 0.000 0.000 0.267 8 K C -0.360 176.243 176.600 0.005 0.000 0.994 8 K CA -0.708 55.580 56.287 0.002 0.000 0.860 8 K CB 1.045 33.539 32.500 -0.009 0.000 1.099 8 K HN 0.594 nan 8.250 nan 0.000 0.448 9 K N 4.921 125.323 120.400 0.003 0.000 2.383 9 K HA 0.092 4.412 4.320 0.000 0.000 0.286 9 K C 0.787 177.388 176.600 0.001 0.000 1.051 9 K CA -0.060 56.229 56.287 0.004 0.000 0.974 9 K CB 0.748 33.248 32.500 -0.000 0.000 0.968 9 K HN 0.590 nan 8.250 nan 0.000 0.475 10 L N 2.511 123.737 121.223 0.004 0.000 2.446 10 L HA 0.023 4.363 4.340 0.000 0.000 0.219 10 L C 0.558 177.430 176.870 0.003 0.000 1.116 10 L CA 0.058 54.898 54.840 0.001 0.000 0.844 10 L CB 0.119 42.179 42.059 0.002 0.000 0.970 10 L HN 0.398 nan 8.230 nan 0.000 0.457 11 V N -6.250 113.668 119.914 0.007 0.000 3.007 11 V HA 0.562 4.682 4.120 0.000 0.000 0.311 11 V C 0.724 176.820 176.094 0.003 0.000 1.120 11 V CA -0.268 62.036 62.300 0.007 0.000 0.980 11 V CB 1.264 33.095 31.823 0.013 0.000 1.033 11 V HN 0.000 nan 8.190 nan 0.000 0.429 12 E N 1.440 121.640 120.200 0.001 0.000 2.153 12 E HA -0.211 4.139 4.350 0.000 0.000 0.194 12 E C 1.119 177.715 176.600 -0.007 0.000 0.988 12 E CA 1.773 58.171 56.400 -0.004 0.000 0.811 12 E CB -0.526 29.172 29.700 -0.004 0.000 0.746 12 E HN 1.124 nan 8.360 nan 0.000 0.466 13 D N -0.951 119.446 120.400 -0.004 0.000 2.342 13 D HA 0.434 5.074 4.640 0.000 0.000 0.221 13 D C 0.706 176.999 176.300 -0.011 0.000 1.101 13 D CA 0.336 54.330 54.000 -0.010 0.000 0.837 13 D CB -0.236 40.562 40.800 -0.005 0.000 0.938 13 D HN 0.475 nan 8.370 nan 0.000 0.508 14 A N 0.583 123.401 122.820 -0.004 0.000 2.483 14 A HA 0.367 4.687 4.320 0.000 0.000 0.238 14 A C 0.265 177.828 177.584 -0.035 0.000 1.070 14 A CA -0.172 51.866 52.037 0.001 0.000 0.770 14 A CB 0.058 19.066 19.000 0.015 0.000 1.008 14 A HN 0.347 nan 8.150 nan 0.000 0.497 15 I N 2.221 122.755 120.570 -0.059 0.000 2.321 15 I HA 0.182 4.352 4.170 0.000 0.000 0.291 15 I C -0.202 175.863 176.117 -0.087 0.000 0.998 15 I CA -0.697 60.495 61.300 -0.179 0.000 1.227 15 I CB 1.589 39.293 38.000 -0.493 0.000 1.368 15 I HN 0.320 nan 8.210 nan 0.000 0.466 16 V N 8.691 128.564 119.914 -0.069 0.000 2.540 16 V HA 0.037 4.157 4.120 0.000 0.000 0.297 16 V C -1.877 174.267 176.094 0.083 0.000 1.024 16 V CA -1.002 61.304 62.300 0.010 0.000 1.105 16 V CB -0.068 31.756 31.823 0.002 0.000 0.938 16 V HN 0.597 nan 8.190 nan 0.000 0.482 17 P HA 0.135 nan 4.420 nan 0.000 0.266 17 P C -0.218 177.197 177.300 0.191 0.000 1.193 17 P CA 0.252 63.499 63.100 0.245 0.000 0.770 17 P CB 0.289 32.076 31.700 0.146 0.000 0.836 18 T N 0.220 114.916 114.554 0.236 0.000 2.876 18 T HA 0.494 4.844 4.350 0.000 0.000 0.289 18 T C -0.429 174.327 174.700 0.094 0.000 1.014 18 T CA -1.135 61.060 62.100 0.158 0.000 0.986 18 T CB 1.495 70.489 68.868 0.209 0.000 1.021 18 T HN 0.197 nan 8.240 nan 0.000 0.458 19 R N 0.859 121.396 120.500 0.062 0.000 2.265 19 R HA 0.498 4.838 4.340 0.000 0.000 0.314 19 R C 1.405 177.728 176.300 0.039 0.000 1.053 19 R CA -0.114 56.009 56.100 0.038 0.000 0.931 19 R CB 0.508 30.824 30.300 0.027 0.000 1.024 19 R HN 0.996 nan 8.270 nan 0.000 0.457 20 G N 1.474 110.291 108.800 0.029 0.000 2.494 20 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 20 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 20 G C 0.007 174.921 174.900 0.024 0.000 1.140 20 G CA 0.571 45.690 45.100 0.031 0.000 0.801 20 G HN 0.634 nan 8.290 nan 0.000 0.536 21 S N -2.682 113.029 115.700 0.017 0.000 2.651 21 S HA 0.632 5.102 4.470 0.000 0.000 0.279 21 S C 1.030 175.637 174.600 0.012 0.000 1.148 21 S CA 0.424 58.633 58.200 0.014 0.000 0.837 21 S CB 1.604 64.810 63.200 0.010 0.000 1.138 21 S HN 0.356 nan 8.310 nan 0.000 0.478 22 K N -0.448 119.958 120.400 0.010 0.000 2.063 22 K HA -0.032 4.289 4.320 0.000 0.000 0.208 22 K C 1.404 178.007 176.600 0.006 0.000 1.048 22 K CA 2.001 58.293 56.287 0.008 0.000 0.928 22 K CB -1.543 30.961 32.500 0.007 0.000 0.713 22 K HN 0.835 nan 8.250 nan 0.000 0.442 23 C N 0.449 119.751 119.300 0.004 0.000 2.557 23 C HA 0.736 5.196 4.460 0.000 0.000 0.281 23 C C 0.783 175.772 174.990 -0.001 0.000 1.490 23 C CA -1.247 57.772 59.018 0.001 0.000 1.771 23 C CB -1.126 26.614 27.740 0.000 0.000 2.887 23 C HN 0.665 nan 8.230 nan 0.000 0.527 24 A N 0.842 123.662 122.820 0.001 0.000 2.488 24 A HA 0.547 4.868 4.320 0.000 0.000 0.249 24 A C 1.432 179.012 177.584 -0.007 0.000 1.083 24 A CA 0.649 52.685 52.037 -0.002 0.000 0.768 24 A CB 0.362 19.363 19.000 0.002 0.000 1.017 24 A HN 0.752 nan 8.150 nan 0.000 0.496 25 A N 2.946 125.759 122.820 -0.012 0.000 1.930 25 A HA 0.329 4.649 4.320 0.000 0.000 0.217 25 A C 1.336 178.905 177.584 -0.025 0.000 1.175 25 A CA 1.543 53.568 52.037 -0.020 0.000 0.627 25 A CB -0.535 18.451 19.000 -0.022 0.000 0.815 25 A HN 1.426 nan 8.150 nan 0.000 0.443 26 G N -1.134 107.654 108.800 -0.021 0.000 2.432 26 G HA2 0.551 4.511 3.960 0.000 0.000 0.331 26 G HA3 0.551 4.511 3.960 0.000 0.000 0.331 26 G C -0.746 174.145 174.900 -0.016 0.000 1.170 26 G CA -0.652 44.433 45.100 -0.025 0.000 0.943 26 G HN 0.191 nan 8.290 nan 0.000 0.483 27 I N 1.540 122.101 120.570 -0.015 0.000 2.339 27 I HA 0.183 4.353 4.170 0.000 0.000 0.290 27 I C -0.640 175.467 176.117 -0.017 0.000 0.994 27 I CA -0.857 60.444 61.300 0.001 0.000 1.191 27 I CB 1.769 39.777 38.000 0.014 0.000 1.343 27 I HN 0.270 nan 8.210 nan 0.000 0.458 28 D N 7.403 127.783 120.400 -0.035 0.000 2.390 28 D HA 0.287 4.927 4.640 0.000 0.000 0.249 28 D C -0.252 175.941 176.300 -0.180 0.000 1.144 28 D CA 0.237 54.143 54.000 -0.157 0.000 0.880 28 D CB 1.378 42.018 40.800 -0.267 0.000 1.182 28 D HN 0.277 nan 8.370 nan 0.000 0.451 29 L N 2.724 123.828 121.223 -0.197 0.000 2.295 29 L HA 0.334 4.674 4.340 0.000 0.000 0.285 29 L C -0.565 176.192 176.870 -0.190 0.000 1.035 29 L CA -0.865 53.925 54.840 -0.083 0.000 0.806 29 L CB 0.690 42.741 42.059 -0.012 0.000 1.214 29 L HN 0.262 nan 8.230 nan 0.000 0.426 30 Y N 0.812 121.145 120.300 0.056 0.000 2.409 30 Y HA 0.278 4.828 4.550 0.000 0.000 0.339 30 Y C 0.626 176.576 175.900 0.083 0.000 1.033 30 Y CA -0.420 57.722 58.100 0.071 0.000 1.094 30 Y CB 2.073 40.567 38.460 0.057 0.000 1.210 30 Y HN 0.487 nan 8.280 nan 0.000 0.456 31 S N 1.349 117.201 115.700 0.254 0.000 2.549 31 S HA -0.024 4.446 4.470 0.000 0.000 0.283 31 S C 0.855 175.575 174.600 0.201 0.000 1.320 31 S CA -0.302 58.037 58.200 0.231 0.000 1.058 31 S CB 0.151 63.566 63.200 0.358 0.000 0.882 31 S HN 0.797 nan 8.310 nan 0.000 0.498 32 N N 2.338 121.132 118.700 0.156 0.000 2.336 32 N HA 0.117 4.857 4.740 0.000 0.000 0.189 32 N C -0.099 175.484 175.510 0.122 0.000 1.113 32 N CA 0.420 53.541 53.050 0.118 0.000 0.858 32 N CB 0.347 38.886 38.487 0.087 0.000 0.970 32 N HN 0.751 nan 8.380 nan 0.000 0.471 33 T N -3.134 111.524 114.554 0.175 0.000 2.883 33 T HA 0.420 4.770 4.350 0.000 0.000 0.301 33 T C -0.781 174.052 174.700 0.221 0.000 1.158 33 T CA -1.087 61.119 62.100 0.177 0.000 1.007 33 T CB 1.043 70.028 68.868 0.196 0.000 1.186 33 T HN -0.132 nan 8.240 nan 0.000 0.499 34 N N 1.144 119.908 118.700 0.107 0.000 2.508 34 N HA 0.611 5.351 4.740 0.000 0.000 0.264 34 N C -0.570 174.970 175.510 0.049 0.000 1.216 34 N CA -0.106 52.937 53.050 -0.012 0.000 0.943 34 N CB 0.338 38.779 38.487 -0.076 0.000 1.113 34 N HN 0.763 nan 8.380 nan 0.000 0.447 35 F N -1.491 118.316 119.950 -0.237 0.000 2.693 35 F HA 0.658 5.185 4.527 0.000 0.000 0.309 35 F C -1.464 174.076 175.800 -0.434 0.000 1.129 35 F CA -1.203 56.509 58.000 -0.481 0.000 0.948 35 F CB 1.010 39.489 39.000 -0.868 0.000 1.315 35 F HN 0.188 nan 8.300 nan 0.000 0.447 36 I N 2.933 123.294 120.570 -0.347 0.000 2.533 36 I HA 0.498 4.668 4.170 0.000 0.000 0.290 36 I C -1.057 175.010 176.117 -0.083 0.000 1.056 36 I CA -0.799 60.364 61.300 -0.228 0.000 1.057 36 I CB 2.259 40.162 38.000 -0.162 0.000 1.240 36 I HN 0.536 nan 8.210 nan 0.000 0.423 37 I N 5.322 125.932 120.570 0.066 0.000 2.382 37 I HA 0.291 4.461 4.170 0.000 0.000 0.286 37 I C -0.103 176.073 176.117 0.098 0.000 1.002 37 I CA -0.883 60.502 61.300 0.140 0.000 1.135 37 I CB 1.282 39.413 38.000 0.218 0.000 1.288 37 I HN 0.466 nan 8.210 nan 0.000 0.448 38 Q N 6.169 126.018 119.800 0.082 0.000 2.454 38 Q HA 0.245 4.585 4.340 0.000 0.000 0.247 38 Q C -2.280 173.754 176.000 0.057 0.000 1.028 38 Q CA -1.616 54.226 55.803 0.066 0.000 0.910 38 Q CB 0.085 28.866 28.738 0.071 0.000 1.276 38 Q HN 0.294 nan 8.270 nan 0.000 0.489 39 P HA -0.072 nan 4.420 nan 0.000 0.264 39 P C -0.571 176.756 177.300 0.045 0.000 1.193 39 P CA 0.613 63.703 63.100 -0.017 0.000 0.763 39 P CB 0.225 31.956 31.700 0.053 0.000 0.810 40 H N -0.787 118.342 119.070 0.099 0.000 2.899 40 H HA -0.160 4.396 4.556 0.000 0.000 0.282 40 H C 0.162 175.558 175.328 0.114 0.000 1.198 40 H CA 1.051 57.170 56.048 0.119 0.000 1.140 40 H CB -1.468 28.364 29.762 0.116 0.000 1.317 40 H HN 0.599 nan 8.280 nan 0.000 0.375 41 E N 0.176 120.456 120.200 0.133 0.000 2.447 41 E HA 0.686 5.036 4.350 0.000 0.000 0.251 41 E C 0.669 177.309 176.600 0.067 0.000 0.910 41 E CA -1.061 55.410 56.400 0.119 0.000 0.841 41 E CB 2.332 32.096 29.700 0.107 0.000 1.403 41 E HN 0.356 nan 8.360 nan 0.000 0.400 42 R N -0.018 120.495 120.500 0.022 0.000 2.799 42 R HA 0.682 5.022 4.340 0.000 0.000 0.270 42 R C -1.683 174.616 176.300 -0.003 0.000 1.010 42 R CA -0.750 55.274 56.100 -0.128 0.000 0.916 42 R CB 1.379 31.426 30.300 -0.422 0.000 1.228 42 R HN 0.510 nan 8.270 nan 0.000 0.469 43 F N 1.076 120.880 119.950 -0.243 0.000 2.615 43 F HA 0.380 4.907 4.527 0.000 0.000 0.312 43 F C -1.805 173.827 175.800 -0.280 0.000 1.119 43 F CA -1.116 56.767 58.000 -0.195 0.000 0.979 43 F CB 2.161 41.094 39.000 -0.111 0.000 1.266 43 F HN 0.512 nan 8.300 nan 0.000 0.444 44 L N 7.123 127.888 121.223 -0.763 0.000 2.268 44 L HA 0.568 4.908 4.340 0.000 0.000 0.289 44 L C -1.224 175.357 176.870 -0.482 0.000 1.064 44 L CA -0.285 54.242 54.840 -0.523 0.000 0.824 44 L CB 0.661 42.450 42.059 -0.450 0.000 1.202 44 L HN 0.387 nan 8.230 nan 0.000 0.433 45 V N 4.142 123.909 119.914 -0.246 0.000 2.432 45 V HA 0.338 4.458 4.120 0.000 0.000 0.275 45 V C 0.575 176.616 176.094 -0.089 0.000 1.043 45 V CA -0.462 61.734 62.300 -0.173 0.000 0.925 45 V CB 1.247 32.854 31.823 -0.360 0.000 0.985 45 V HN 0.838 nan 8.190 nan 0.000 0.466 46 S N 3.184 118.873 115.700 -0.018 0.000 2.505 46 S HA 0.154 4.624 4.470 0.000 0.000 0.276 46 S C 1.308 175.938 174.600 0.050 0.000 1.274 46 S CA 0.112 58.322 58.200 0.018 0.000 1.053 46 S CB 0.982 64.207 63.200 0.042 0.000 0.919 46 S HN 1.030 nan 8.310 nan 0.000 0.490 47 T N 1.829 116.416 114.554 0.055 0.000 3.057 47 T HA 0.307 4.657 4.350 0.000 0.000 0.254 47 T C 1.552 176.301 174.700 0.082 0.000 1.094 47 T CA 0.707 62.858 62.100 0.085 0.000 1.088 47 T CB -0.440 68.481 68.868 0.087 0.000 0.934 47 T HN 1.625 nan 8.240 nan 0.000 0.497 48 G N 1.001 109.838 108.800 0.060 0.000 2.159 48 G HA2 -0.198 3.763 3.960 0.000 0.000 0.256 48 G HA3 -0.198 3.763 3.960 0.000 0.000 0.256 48 G C 0.176 175.100 174.900 0.040 0.000 0.977 48 G CA 0.490 45.618 45.100 0.047 0.000 0.652 48 G HN 1.638 nan 8.290 nan 0.000 0.531 49 V N -1.900 118.043 119.914 0.048 0.000 3.001 49 V HA 0.988 5.108 4.120 0.000 0.000 0.314 49 V C 0.068 176.184 176.094 0.037 0.000 1.099 49 V CA 0.058 62.382 62.300 0.040 0.000 0.989 49 V CB 1.974 33.829 31.823 0.053 0.000 1.040 49 V HN 1.429 nan 8.190 nan 0.000 0.434 50 S N 1.891 117.601 115.700 0.016 0.000 2.607 50 S HA 0.964 5.434 4.470 0.000 0.000 0.303 50 S C -0.353 174.258 174.600 0.017 0.000 1.086 50 S CA -0.126 58.074 58.200 0.001 0.000 0.995 50 S CB 1.583 64.746 63.200 -0.061 0.000 1.084 50 S HN 2.326 nan 8.310 nan 0.000 0.507 51 V N -1.272 118.660 119.914 0.029 0.000 3.078 51 V HA 0.700 4.820 4.120 0.000 0.000 0.311 51 V C -1.208 174.913 176.094 0.045 0.000 1.138 51 V CA -0.874 61.453 62.300 0.045 0.000 1.007 51 V CB 1.635 33.500 31.823 0.070 0.000 1.045 51 V HN 1.088 nan 8.190 nan 0.000 0.432 52 Q N 2.018 121.845 119.800 0.046 0.000 2.363 52 Q HA 0.611 4.951 4.340 0.000 0.000 0.265 52 Q C -1.159 174.883 176.000 0.070 0.000 1.032 52 Q CA -0.594 55.242 55.803 0.056 0.000 0.746 52 Q CB 1.456 30.216 28.738 0.037 0.000 1.237 52 Q HN 0.842 nan 8.270 nan 0.000 0.475 53 I N 5.610 126.236 120.570 0.094 0.000 2.638 53 I HA 0.233 4.403 4.170 0.000 0.000 0.286 53 I C -1.832 174.348 176.117 0.106 0.000 1.088 53 I CA -1.977 59.378 61.300 0.092 0.000 1.397 53 I CB 0.714 38.778 38.000 0.106 0.000 1.414 53 I HN 0.536 nan 8.210 nan 0.000 0.566 54 P HA -0.035 nan 4.420 nan 0.000 0.270 54 P C -0.662 176.741 177.300 0.171 0.000 1.223 54 P CA -0.004 63.164 63.100 0.113 0.000 0.785 54 P CB 0.269 32.015 31.700 0.077 0.000 0.923 55 H N 1.881 121.001 119.070 0.083 0.000 2.972 55 H HA -0.017 4.540 4.556 0.000 0.000 0.343 55 H C 0.616 176.019 175.328 0.125 0.000 1.054 55 H CA 1.241 57.361 56.048 0.121 0.000 1.412 55 H CB -0.092 29.729 29.762 0.097 0.000 1.385 55 H HN 0.414 nan 8.280 nan 0.000 0.600 56 Q N 0.405 120.047 119.800 -0.264 0.000 2.494 56 Q HA -0.214 4.127 4.340 0.000 0.000 0.266 56 Q C -0.786 175.102 176.000 -0.185 0.000 1.053 56 Q CA 0.985 56.603 55.803 -0.308 0.000 1.029 56 Q CB -1.917 26.608 28.738 -0.355 0.000 1.423 56 Q HN 0.506 nan 8.270 nan 0.000 0.516 57 C N -0.588 118.693 119.300 -0.032 0.000 3.044 57 C HA 0.869 5.329 4.460 0.000 0.000 0.315 57 C C -0.421 174.661 174.990 0.152 0.000 1.320 57 C CA -0.833 58.197 59.018 0.019 0.000 1.582 57 C CB 1.385 29.127 27.740 0.005 0.000 2.039 57 C HN 0.438 nan 8.230 nan 0.000 0.466 58 Y N -0.830 119.462 120.300 -0.015 0.000 2.638 58 Y HA 0.787 5.337 4.550 0.000 0.000 0.339 58 Y C -0.152 175.759 175.900 0.019 0.000 1.084 58 Y CA -1.107 57.007 58.100 0.024 0.000 1.068 58 Y CB 0.792 39.264 38.460 0.020 0.000 1.294 58 Y HN 0.805 nan 8.280 nan 0.000 0.480 59 G N 2.320 111.045 108.800 -0.124 0.000 2.347 59 G HA2 0.482 4.442 3.960 0.000 0.000 0.314 59 G HA3 0.482 4.442 3.960 0.000 0.000 0.314 59 G C -1.299 173.460 174.900 -0.235 0.000 1.126 59 G CA -1.055 43.917 45.100 -0.214 0.000 0.929 59 G HN 0.816 nan 8.290 nan 0.000 0.441 60 R N 3.171 123.429 120.500 -0.403 0.000 2.312 60 R HA 0.335 4.676 4.340 0.000 0.000 0.311 60 R C -0.150 176.122 176.300 -0.047 0.000 1.004 60 R CA -0.854 55.167 56.100 -0.132 0.000 0.902 60 R CB 0.671 30.875 30.300 -0.159 0.000 1.073 60 R HN 0.265 nan 8.270 nan 0.000 0.457 61 I N 3.755 124.337 120.570 0.020 0.000 2.416 61 I HA 0.246 4.417 4.170 0.000 0.000 0.288 61 I C 0.393 176.520 176.117 0.017 0.000 1.051 61 I CA 0.016 61.324 61.300 0.013 0.000 1.375 61 I CB 0.617 38.631 38.000 0.023 0.000 1.407 61 I HN 0.677 nan 8.210 nan 0.000 0.516 62 A N 9.410 132.232 122.820 0.004 0.000 2.413 62 A HA 0.909 5.229 4.320 0.000 0.000 0.307 62 A C -2.674 174.915 177.584 0.009 0.000 1.087 62 A CA -1.518 50.523 52.037 0.008 0.000 0.750 62 A CB 1.709 20.706 19.000 -0.004 0.000 1.296 62 A HN 0.448 nan 8.150 nan 0.000 0.423 63 P HA 0.317 nan 4.420 nan 0.000 0.278 63 P C -0.784 176.522 177.300 0.010 0.000 1.238 63 P CA -0.317 62.794 63.100 0.018 0.000 0.794 63 P CB 0.538 32.256 31.700 0.031 0.000 0.955 64 R N 0.990 121.496 120.500 0.010 0.000 2.389 64 R HA 0.117 4.458 4.340 0.000 0.000 0.295 64 R C 1.656 177.969 176.300 0.022 0.000 1.075 64 R CA 0.058 56.166 56.100 0.013 0.000 1.005 64 R CB 0.236 30.548 30.300 0.020 0.000 0.987 64 R HN 0.566 nan 8.270 nan 0.000 0.452 65 S N 1.108 116.818 115.700 0.016 0.000 2.382 65 S HA -0.202 4.268 4.470 0.000 0.000 0.228 65 S C 1.942 176.553 174.600 0.018 0.000 1.027 65 S CA 1.416 59.625 58.200 0.014 0.000 0.991 65 S CB -0.202 63.002 63.200 0.007 0.000 0.823 65 S HN 0.700 nan 8.310 nan 0.000 0.469 66 S N 2.653 118.370 115.700 0.028 0.000 2.382 66 S HA 0.051 4.521 4.470 0.000 0.000 0.228 66 S C 1.931 176.565 174.600 0.057 0.000 1.027 66 S CA 1.114 59.332 58.200 0.030 0.000 0.991 66 S CB -0.963 62.266 63.200 0.050 0.000 0.823 66 S HN 0.545 nan 8.310 nan 0.000 0.469 67 L N 1.176 122.468 121.223 0.115 0.000 2.156 67 L HA 0.061 4.401 4.340 0.000 0.000 0.208 67 L C 3.178 180.111 176.870 0.105 0.000 1.095 67 L CA 0.949 55.911 54.840 0.204 0.000 0.770 67 L CB -0.889 41.254 42.059 0.140 0.000 0.914 67 L HN 0.456 nan 8.230 nan 0.000 0.439 68 A N 0.369 123.218 122.820 0.047 0.000 1.858 68 A HA -0.167 4.153 4.320 0.000 0.000 0.216 68 A C 2.133 179.725 177.584 0.014 0.000 1.190 68 A CA 1.489 53.546 52.037 0.035 0.000 0.617 68 A CB -0.559 18.460 19.000 0.031 0.000 0.827 68 A HN 0.236 nan 8.150 nan 0.000 0.443 69 L N -0.281 120.935 121.223 -0.012 0.000 2.027 69 L HA -0.103 4.237 4.340 0.000 0.000 0.206 69 L C 2.419 179.228 176.870 -0.102 0.000 1.074 69 L CA 2.082 56.897 54.840 -0.041 0.000 0.745 69 L CB -0.562 41.474 42.059 -0.039 0.000 0.898 69 L HN 0.313 nan 8.230 nan 0.000 0.433 70 K N -1.995 118.282 120.400 -0.205 0.000 2.116 70 K HA -0.042 4.278 4.320 0.000 0.000 0.203 70 K C 1.255 177.559 176.600 -0.493 0.000 1.052 70 K CA 1.189 57.192 56.287 -0.473 0.000 0.952 70 K CB 0.044 32.023 32.500 -0.869 0.000 0.729 70 K HN 0.239 nan 8.250 nan 0.000 0.446 71 Y N -1.179 119.155 120.300 0.056 0.000 2.527 71 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 71 Y C 1.013 176.917 175.900 0.007 0.000 1.138 71 Y CA -0.162 57.979 58.100 0.069 0.000 1.228 71 Y CB 1.128 39.689 38.460 0.168 0.000 1.252 71 Y HN 0.144 nan 8.280 nan 0.000 0.531 72 G N 1.140 110.001 108.800 0.102 0.000 2.160 72 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 72 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 72 G C -0.106 174.827 174.900 0.054 0.000 1.008 72 G CA 0.014 45.166 45.100 0.086 0.000 0.724 72 G HN 0.147 nan 8.290 nan 0.000 0.514 73 I N 0.695 121.258 120.570 -0.012 0.000 2.441 73 I HA 0.441 4.611 4.170 0.000 0.000 0.287 73 I C 0.290 176.413 176.117 0.010 0.000 1.049 73 I CA -0.422 60.817 61.300 -0.102 0.000 1.381 73 I CB 1.232 39.061 38.000 -0.284 0.000 1.409 73 I HN 0.148 nan 8.210 nan 0.000 0.523 74 D N 4.900 125.333 120.400 0.055 0.000 2.477 74 D HA 0.611 5.251 4.640 0.000 0.000 0.234 74 D C -1.253 175.144 176.300 0.162 0.000 1.048 74 D CA -0.335 53.748 54.000 0.138 0.000 0.959 74 D CB 2.452 43.403 40.800 0.252 0.000 1.408 74 D HN 0.116 nan 8.370 nan 0.000 0.496 75 V N 1.532 121.542 119.914 0.160 0.000 2.483 75 V HA 0.773 4.893 4.120 0.000 0.000 0.297 75 V C 0.888 177.104 176.094 0.203 0.000 1.027 75 V CA -0.573 61.814 62.300 0.145 0.000 0.855 75 V CB 1.269 33.125 31.823 0.055 0.000 0.995 75 V HN 0.626 nan 8.190 nan 0.000 0.424 76 G N 2.265 111.242 108.800 0.295 0.000 2.642 76 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 76 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 76 G C 0.518 175.513 174.900 0.158 0.000 1.345 76 G CA 0.263 45.579 45.100 0.360 0.000 1.043 76 G HN 1.463 nan 8.290 nan 0.000 0.528 77 A N -1.361 121.540 122.820 0.134 0.000 5.395 77 A HA 0.257 4.577 4.320 0.000 0.000 0.332 77 A C 2.193 179.805 177.584 0.047 0.000 1.754 77 A CA 3.268 55.338 52.037 0.055 0.000 0.716 77 A CB -1.455 17.548 19.000 0.006 0.000 1.411 77 A HN 2.933 nan 8.150 nan 0.000 0.398 78 G N -3.901 104.913 108.800 0.023 0.000 2.142 78 G HA2 0.183 4.144 3.960 0.000 0.000 0.225 78 G HA3 0.183 4.144 3.960 0.000 0.000 0.225 78 G C 0.060 175.021 174.900 0.103 0.000 1.015 78 G CA 0.634 45.762 45.100 0.047 0.000 0.716 78 G HN 1.931 nan 8.290 nan 0.000 0.508 79 V N 2.189 122.149 119.914 0.076 0.000 2.347 79 V HA 0.522 4.642 4.120 0.000 0.000 0.280 79 V C 0.306 176.444 176.094 0.074 0.000 1.021 79 V CA -0.956 61.438 62.300 0.156 0.000 0.847 79 V CB 1.545 33.343 31.823 -0.042 0.000 0.990 79 V HN 0.265 nan 8.190 nan 0.000 0.444 80 I N 4.426 125.101 120.570 0.174 0.000 2.330 80 I HA 0.358 4.528 4.170 0.000 0.000 0.286 80 I C 0.274 176.514 176.117 0.206 0.000 1.025 80 I CA -0.507 60.855 61.300 0.102 0.000 1.197 80 I CB 1.048 39.121 38.000 0.121 0.000 1.358 80 I HN 0.533 nan 8.210 nan 0.000 0.467 81 D N 5.033 125.528 120.400 0.158 0.000 2.362 81 D HA -0.022 4.618 4.640 0.000 0.000 0.242 81 D C 1.185 177.627 176.300 0.236 0.000 1.132 81 D CA -0.094 54.026 54.000 0.200 0.000 0.907 81 D CB 1.639 42.524 40.800 0.141 0.000 1.195 81 D HN 0.559 nan 8.370 nan 0.000 0.429 82 E N 0.639 120.982 120.200 0.239 0.000 2.209 82 E HA -0.221 4.129 4.350 0.000 0.000 0.196 82 E C 0.058 176.758 176.600 0.166 0.000 0.993 82 E CA 1.074 57.602 56.400 0.214 0.000 0.819 82 E CB 0.259 30.121 29.700 0.270 0.000 0.745 82 E HN 0.259 nan 8.360 nan 0.000 0.477 83 D N -0.681 119.812 120.400 0.155 0.000 2.349 83 D HA -0.003 4.638 4.640 0.000 0.000 0.214 83 D C -0.666 175.717 176.300 0.138 0.000 1.063 83 D CA 0.010 54.077 54.000 0.111 0.000 0.847 83 D CB -0.031 40.812 40.800 0.072 0.000 0.933 83 D HN 0.194 nan 8.370 nan 0.000 0.513 84 Y N 1.571 121.900 120.300 0.049 0.000 2.335 84 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 84 Y C 0.901 176.821 175.900 0.033 0.000 1.094 84 Y CA -0.015 58.108 58.100 0.038 0.000 1.253 84 Y CB 0.617 39.104 38.460 0.046 0.000 1.203 84 Y HN -0.288 nan 8.280 nan 0.000 0.508 85 R N 3.934 124.076 120.500 -0.596 0.000 2.535 85 R HA 0.246 4.586 4.340 0.000 0.000 0.323 85 R C 0.453 176.391 176.300 -0.603 0.000 0.979 85 R CA 0.260 56.092 56.100 -0.447 0.000 1.120 85 R CB 0.513 30.687 30.300 -0.211 0.000 1.306 85 R HN 0.844 nan 8.270 nan 0.000 0.540 86 G N 0.719 108.771 108.800 -1.247 0.000 2.616 86 G HA2 0.078 4.038 3.960 0.000 0.000 0.268 86 G HA3 0.078 4.038 3.960 0.000 0.000 0.268 86 G C -0.442 174.273 174.900 -0.307 0.000 1.213 86 G CA -0.388 44.289 45.100 -0.705 0.000 0.926 86 G HN 0.122 nan 8.290 nan 0.000 0.523 87 E N -0.703 119.479 120.200 -0.030 0.000 2.413 87 E HA 0.049 4.399 4.350 0.000 0.000 0.263 87 E C 0.082 176.796 176.600 0.190 0.000 1.015 87 E CA -0.221 56.217 56.400 0.062 0.000 0.916 87 E CB 0.380 30.108 29.700 0.047 0.000 0.947 87 E HN 0.230 nan 8.360 nan 0.000 0.440 88 I N 5.042 125.706 120.570 0.158 0.000 2.452 88 I HA 0.052 4.223 4.170 0.000 0.000 0.287 88 I C 0.147 176.311 176.117 0.078 0.000 1.079 88 I CA 0.484 61.873 61.300 0.149 0.000 1.387 88 I CB 0.345 38.414 38.000 0.115 0.000 1.404 88 I HN 0.352 nan 8.210 nan 0.000 0.522 89 K N 5.711 126.138 120.400 0.045 0.000 2.378 89 K HA 0.624 4.944 4.320 0.000 0.000 0.252 89 K C -1.346 175.226 176.600 -0.046 0.000 0.931 89 K CA -0.790 55.489 56.287 -0.014 0.000 0.794 89 K CB 2.972 35.451 32.500 -0.035 0.000 1.181 89 K HN 0.224 nan 8.250 nan 0.000 0.425 90 V N 4.066 123.936 119.914 -0.073 0.000 2.417 90 V HA 0.322 4.442 4.120 0.000 0.000 0.291 90 V C -0.040 175.969 176.094 -0.142 0.000 1.024 90 V CA -0.904 61.348 62.300 -0.081 0.000 0.861 90 V CB 1.404 33.191 31.823 -0.061 0.000 0.985 90 V HN 0.660 nan 8.190 nan 0.000 0.436 91 I N 5.966 126.444 120.570 -0.152 0.000 2.322 91 I HA 0.260 4.430 4.170 0.000 0.000 0.292 91 I C -0.376 175.572 176.117 -0.282 0.000 1.060 91 I CA -0.181 60.957 61.300 -0.269 0.000 1.309 91 I CB 1.205 39.009 38.000 -0.326 0.000 1.415 91 I HN 0.386 nan 8.210 nan 0.000 0.492 92 L N 7.809 128.858 121.223 -0.289 0.000 2.275 92 L HA 0.396 4.736 4.340 0.000 0.000 0.288 92 L C -0.368 176.301 176.870 -0.335 0.000 1.046 92 L CA 0.027 54.737 54.840 -0.216 0.000 0.805 92 L CB 0.765 42.742 42.059 -0.137 0.000 1.193 92 L HN 0.216 nan 8.230 nan 0.000 0.426 93 F N 2.310 122.156 119.950 -0.174 0.000 2.415 93 F HA 0.340 4.867 4.527 0.000 0.000 0.348 93 F C 0.676 176.213 175.800 -0.438 0.000 1.119 93 F CA -0.582 57.228 58.000 -0.317 0.000 1.069 93 F CB 1.026 39.745 39.000 -0.469 0.000 1.124 93 F HN 0.410 nan 8.300 nan 0.000 0.472 94 N N 2.909 121.496 118.700 -0.187 0.000 2.558 94 N HA 0.066 4.806 4.740 0.000 0.000 0.233 94 N C -0.631 174.741 175.510 -0.229 0.000 1.038 94 N CA -0.289 52.650 53.050 -0.185 0.000 0.934 94 N CB -0.082 38.360 38.487 -0.076 0.000 1.175 94 N HN 0.444 nan 8.380 nan 0.000 0.512 95 H N 1.309 120.366 119.070 -0.020 0.000 2.640 95 H HA 0.252 4.808 4.556 0.000 0.000 0.220 95 H C -0.042 175.208 175.328 -0.129 0.000 1.852 95 H CA -0.161 55.864 56.048 -0.039 0.000 1.275 95 H CB -0.476 29.317 29.762 0.052 0.000 1.675 95 H HN 0.573 nan 8.280 nan 0.000 0.523 96 S N -0.261 115.267 115.700 -0.286 0.000 2.625 96 S HA 0.236 4.706 4.470 0.000 0.000 0.271 96 S C 0.432 174.830 174.600 -0.337 0.000 1.161 96 S CA -1.016 57.084 58.200 -0.167 0.000 0.820 96 S CB 1.574 64.774 63.200 -0.000 0.000 1.137 96 S HN 0.169 nan 8.310 nan 0.000 0.470 97 N N 0.541 119.219 118.700 -0.037 0.000 2.398 97 N HA 0.205 4.945 4.740 0.000 0.000 0.188 97 N C -0.720 174.817 175.510 0.045 0.000 1.122 97 N CA 0.425 53.511 53.050 0.059 0.000 0.866 97 N CB -0.030 38.538 38.487 0.135 0.000 0.970 97 N HN 0.585 nan 8.380 nan 0.000 0.462 98 E N -0.088 120.132 120.200 0.033 0.000 2.207 98 E HA 0.406 4.757 4.350 0.000 0.000 0.270 98 E C 0.010 176.642 176.600 0.054 0.000 0.927 98 E CA -0.621 55.812 56.400 0.055 0.000 0.799 98 E CB 1.951 31.702 29.700 0.085 0.000 1.172 98 E HN 0.010 nan 8.360 nan 0.000 0.404 99 I N 2.328 122.920 120.570 0.037 0.000 2.775 99 I HA -0.041 4.129 4.170 0.000 0.000 0.290 99 I C -0.084 176.054 176.117 0.034 0.000 1.203 99 I CA 0.340 61.656 61.300 0.026 0.000 1.433 99 I CB 0.163 38.152 38.000 -0.018 0.000 1.354 99 I HN 0.381 nan 8.210 nan 0.000 0.579 100 F N 6.783 126.666 119.950 -0.113 0.000 2.404 100 F HA 0.379 4.907 4.527 0.000 0.000 0.354 100 F C -0.190 175.442 175.800 -0.280 0.000 1.122 100 F CA -0.663 57.221 58.000 -0.194 0.000 1.080 100 F CB 0.628 39.546 39.000 -0.135 0.000 1.131 100 F HN 0.395 nan 8.300 nan 0.000 0.471 101 N N 3.780 121.855 118.700 -1.042 0.000 2.457 101 N HA 0.499 5.239 4.740 0.000 0.000 0.250 101 N C -0.270 174.442 175.510 -1.330 0.000 0.982 101 N CA -0.529 51.964 53.050 -0.929 0.000 0.941 101 N CB 1.520 39.649 38.487 -0.595 0.000 1.120 101 N HN 0.760 nan 8.380 nan 0.000 0.505 102 G N 0.492 108.434 108.800 -1.430 0.000 2.371 102 G HA2 0.693 4.653 3.960 0.000 0.000 0.326 102 G HA3 0.693 4.653 3.960 0.000 0.000 0.326 102 G C -0.387 173.979 174.900 -0.889 0.000 1.127 102 G CA -0.431 43.793 45.100 -1.461 0.000 0.885 102 G HN 0.612 nan 8.290 nan 0.000 0.477 103 R N 1.529 121.769 120.500 -0.434 0.000 2.711 103 R HA 0.695 5.035 4.340 0.000 0.000 0.284 103 R C 0.287 176.574 176.300 -0.022 0.000 0.968 103 R CA -0.911 55.067 56.100 -0.204 0.000 0.924 103 R CB 0.731 30.936 30.300 -0.159 0.000 1.162 103 R HN 0.793 nan 8.270 nan 0.000 0.465 104 K N 0.601 121.011 120.400 0.018 0.000 2.491 104 K HA 0.186 4.506 4.320 0.000 0.000 0.279 104 K C 1.063 177.710 176.600 0.078 0.000 1.026 104 K CA 2.147 58.480 56.287 0.076 0.000 1.070 104 K CB -0.023 32.506 32.500 0.049 0.000 0.887 104 K HN 1.347 nan 8.250 nan 0.000 0.481 105 G N 3.077 111.957 108.800 0.133 0.000 2.195 105 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 105 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 105 G C -0.353 174.704 174.900 0.262 0.000 0.984 105 G CA 0.170 45.369 45.100 0.164 0.000 0.633 105 G HN 0.721 nan 8.290 nan 0.000 0.525 106 D N 0.817 121.333 120.400 0.193 0.000 2.414 106 D HA 0.395 5.035 4.640 0.000 0.000 0.242 106 D C 1.090 177.479 176.300 0.149 0.000 1.129 106 D CA -0.026 54.070 54.000 0.161 0.000 0.885 106 D CB 0.438 41.306 40.800 0.114 0.000 1.198 106 D HN 0.357 nan 8.370 nan 0.000 0.437 107 R N 1.965 122.479 120.500 0.024 0.000 2.316 107 R HA 0.218 4.558 4.340 0.000 0.000 0.314 107 R C 1.063 177.355 176.300 -0.013 0.000 1.069 107 R CA 0.003 55.996 56.100 -0.177 0.000 0.959 107 R CB 0.520 30.672 30.300 -0.247 0.000 0.987 107 R HN 0.534 nan 8.270 nan 0.000 0.446 108 I N -1.392 119.173 120.570 -0.008 0.000 4.288 108 I HA 0.489 4.660 4.170 0.000 0.000 0.331 108 I C 0.328 176.455 176.117 0.017 0.000 1.322 108 I CA -0.225 61.120 61.300 0.074 0.000 1.149 108 I CB 0.811 38.889 38.000 0.130 0.000 1.112 108 I HN 0.488 nan 8.210 nan 0.000 0.403 109 A N 1.525 124.328 122.820 -0.028 0.000 2.483 109 A HA 0.647 4.967 4.320 0.000 0.000 0.294 109 A C -1.734 175.820 177.584 -0.049 0.000 1.077 109 A CA -0.638 51.384 52.037 -0.025 0.000 0.633 109 A CB 0.836 19.828 19.000 -0.015 0.000 1.318 109 A HN 0.364 nan 8.150 nan 0.000 0.455 110 Q N -0.220 119.560 119.800 -0.034 0.000 2.423 110 Q HA 0.815 5.155 4.340 0.000 0.000 0.278 110 Q C -1.796 174.187 176.000 -0.028 0.000 1.097 110 Q CA -0.875 54.905 55.803 -0.038 0.000 0.809 110 Q CB 2.109 30.825 28.738 -0.037 0.000 1.391 110 Q HN 0.941 nan 8.270 nan 0.000 0.428 111 L N 2.436 123.642 121.223 -0.029 0.000 2.313 111 L HA 0.502 4.842 4.340 0.000 0.000 0.283 111 L C -1.473 175.362 176.870 -0.057 0.000 1.013 111 L CA -0.734 54.084 54.840 -0.036 0.000 0.816 111 L CB 1.511 43.562 42.059 -0.014 0.000 1.236 111 L HN 0.643 nan 8.230 nan 0.000 0.419 112 I N 6.330 126.842 120.570 -0.098 0.000 2.354 112 I HA 0.296 4.466 4.170 0.000 0.000 0.292 112 I C -0.237 175.764 176.117 -0.192 0.000 0.989 112 I CA -0.629 60.599 61.300 -0.120 0.000 1.188 112 I CB 1.616 39.545 38.000 -0.118 0.000 1.342 112 I HN 0.399 nan 8.210 nan 0.000 0.457 113 I N 5.826 126.309 120.570 -0.144 0.000 2.256 113 I HA 0.197 4.367 4.170 0.000 0.000 0.294 113 I C 0.665 176.681 176.117 -0.169 0.000 1.127 113 I CA -0.265 60.941 61.300 -0.157 0.000 1.247 113 I CB -0.464 37.491 38.000 -0.075 0.000 1.460 113 I HN 0.442 nan 8.210 nan 0.000 0.511 114 E N 6.357 126.381 120.200 -0.293 0.000 2.249 114 E HA 0.333 4.683 4.350 0.000 0.000 0.280 114 E C -0.001 176.549 176.600 -0.084 0.000 1.016 114 E CA -0.661 55.615 56.400 -0.206 0.000 0.830 114 E CB 1.709 31.221 29.700 -0.313 0.000 1.081 114 E HN 0.370 nan 8.360 nan 0.000 0.395 115 R N 2.605 123.080 120.500 -0.042 0.000 2.340 115 R HA 0.435 4.776 4.340 0.000 0.000 0.300 115 R C 0.454 176.736 176.300 -0.030 0.000 1.069 115 R CA -0.144 55.931 56.100 -0.040 0.000 0.984 115 R CB 0.285 30.558 30.300 -0.044 0.000 1.003 115 R HN 0.502 nan 8.270 nan 0.000 0.459 116 I N -2.417 118.094 120.570 -0.098 0.000 3.174 116 I HA 0.493 4.664 4.170 0.000 0.000 0.313 116 I C -0.494 175.450 176.117 -0.288 0.000 1.155 116 I CA -1.005 60.202 61.300 -0.155 0.000 0.977 116 I CB 2.303 40.211 38.000 -0.153 0.000 1.248 116 I HN 0.312 nan 8.210 nan 0.000 0.453 117 S N 1.207 116.759 115.700 -0.246 0.000 2.462 117 S HA 0.506 4.976 4.470 0.000 0.000 0.294 117 S C -0.653 173.802 174.600 -0.242 0.000 1.144 117 S CA -0.366 57.705 58.200 -0.215 0.000 1.088 117 S CB 0.441 63.585 63.200 -0.092 0.000 1.009 117 S HN 0.521 nan 8.310 nan 0.000 0.484 118 Y N 3.516 123.797 120.300 -0.032 0.000 2.775 118 Y HA 0.202 4.752 4.550 0.000 0.000 0.349 118 Y C 1.278 177.169 175.900 -0.015 0.000 1.094 118 Y CA -1.403 56.682 58.100 -0.025 0.000 1.467 118 Y CB -1.425 37.023 38.460 -0.021 0.000 1.272 118 Y HN 0.752 nan 8.280 nan 0.000 0.515 119 C N 1.126 120.482 119.300 0.092 0.000 2.597 119 C HA 0.228 4.688 4.460 0.000 0.000 0.412 119 C C 1.191 176.217 174.990 0.059 0.000 1.348 119 C CA -1.347 57.705 59.018 0.058 0.000 1.769 119 C CB -0.333 27.421 27.740 0.023 0.000 2.641 119 C HN 0.727 nan 8.230 nan 0.000 0.612 120 R N 2.762 123.288 120.500 0.044 0.000 2.707 120 R HA 0.669 5.009 4.340 0.000 0.000 0.270 120 R C -0.846 175.467 176.300 0.021 0.000 1.083 120 R CA -0.461 55.658 56.100 0.031 0.000 1.182 120 R CB 0.338 30.652 30.300 0.024 0.000 1.084 120 R HN 0.779 nan 8.270 nan 0.000 0.528 121 I N 0.985 121.564 120.570 0.015 0.000 2.378 121 I HA 0.230 4.400 4.170 0.000 0.000 0.291 121 I C -0.590 175.531 176.117 0.006 0.000 0.992 121 I CA -0.572 60.734 61.300 0.009 0.000 1.154 121 I CB 2.167 40.171 38.000 0.007 0.000 1.315 121 I HN 0.621 nan 8.210 nan 0.000 0.448 122 S N 4.725 120.428 115.700 0.005 0.000 2.594 122 S HA 0.289 4.759 4.470 0.000 0.000 0.296 122 S C -0.670 173.931 174.600 0.002 0.000 1.124 122 S CA -0.739 57.463 58.200 0.003 0.000 1.011 122 S CB 1.909 65.112 63.200 0.004 0.000 1.016 122 S HN 0.611 nan 8.310 nan 0.000 0.485 123 E N 2.468 122.669 120.200 0.001 0.000 2.313 123 E HA 0.500 4.850 4.350 0.000 0.000 0.276 123 E C -0.638 175.962 176.600 0.000 0.000 1.031 123 E CA -0.569 55.831 56.400 0.000 0.000 0.857 123 E CB 0.747 30.446 29.700 -0.000 0.000 1.040 123 E HN 0.523 nan 8.360 nan 0.000 0.408 124 V N 0.114 120.028 119.914 -0.000 0.000 3.078 124 V HA 0.605 4.725 4.120 0.000 0.000 0.311 124 V C 0.632 176.725 176.094 -0.001 0.000 1.138 124 V CA -0.102 62.198 62.300 -0.000 0.000 1.007 124 V CB 1.031 32.854 31.823 -0.000 0.000 1.045 124 V HN 0.697 nan 8.190 nan 0.000 0.432 125 K N 0.060 120.459 120.400 -0.001 0.000 2.228 125 K HA 0.279 4.599 4.320 0.000 0.000 0.202 125 K C 0.775 177.374 176.600 -0.001 0.000 1.051 125 K CA 1.506 57.792 56.287 -0.001 0.000 0.960 125 K CB -0.293 32.207 32.500 -0.001 0.000 0.743 125 K HN 0.865 nan 8.250 nan 0.000 0.458 126 E N -0.929 119.271 120.200 -0.001 0.000 2.366 126 E HA 0.483 4.833 4.350 0.000 0.000 0.278 126 E C -1.061 175.538 176.600 -0.002 0.000 0.923 126 E CA -0.640 55.759 56.400 -0.002 0.000 0.761 126 E CB 1.734 31.433 29.700 -0.001 0.000 1.231 126 E HN 0.260 nan 8.360 nan 0.000 0.443 127 L N 1.598 122.820 121.223 -0.002 0.000 2.400 127 L HA 0.375 4.715 4.340 0.000 0.000 0.264 127 L C 0.832 177.701 176.870 -0.002 0.000 1.061 127 L CA -1.142 53.697 54.840 -0.002 0.000 0.799 127 L CB 0.484 42.541 42.059 -0.003 0.000 1.240 127 L HN 0.511 nan 8.230 nan 0.000 0.461 128 N N -0.613 118.086 118.700 -0.002 0.000 2.399 128 N HA 0.058 4.798 4.740 0.000 0.000 0.250 128 N C -0.419 175.090 175.510 -0.002 0.000 1.272 128 N CA -0.396 52.653 53.050 -0.002 0.000 0.928 128 N CB 0.499 38.985 38.487 -0.002 0.000 1.158 128 N HN 0.647 nan 8.380 nan 0.000 0.463 129 T N -2.619 111.934 114.554 -0.002 0.000 2.909 129 T HA 0.576 4.926 4.350 0.000 0.000 0.286 129 T C 0.392 175.091 174.700 -0.003 0.000 1.002 129 T CA -0.546 61.552 62.100 -0.002 0.000 1.074 129 T CB 0.576 69.443 68.868 -0.002 0.000 0.984 129 T HN 0.831 nan 8.240 nan 0.000 0.495 130 T N 0.000 114.552 114.554 -0.003 0.000 3.816 130 T HA 0.000 4.350 4.350 0.000 0.000 0.228 130 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 130 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658