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 2e47_1_A DATA FIRST_RESID 2 DATA SEQUENCE HGFTTPSRAI AVLSTETIRG NITFTQVQDG KVHVQGGITG LPPGEYGFHV DATA SEQUENCE HEKGDLSGGc LSTGSHFNPE HKDHGHPNDV NRHVGDLGNV VFDENHYSRI DATA SEQUENCE DLVDDQISLS GPHGIIGRAV VLHEKADDYG KSDHPDSRKT GNAGGRVAcG DATA SEQUENCE VIGIL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.281 175.328 -0.079 0.000 0.993 2 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 2 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 3 G N 1.350 110.177 108.800 0.044 0.000 3.310 3 G HA2 0.435 4.395 3.960 0.001 0.000 0.176 3 G HA3 0.435 4.395 3.960 0.001 0.000 0.176 3 G C -0.068 174.744 174.900 -0.146 0.000 1.307 3 G CA -0.656 44.364 45.100 -0.134 0.000 0.935 3 G HN 0.232 nan 8.290 nan 0.000 0.628 4 F N 1.422 121.399 119.950 0.046 0.000 2.545 4 F HA 0.280 4.806 4.527 -0.001 0.000 0.348 4 F C 1.675 177.504 175.800 0.048 0.000 1.163 4 F CA -0.123 57.898 58.000 0.035 0.000 1.331 4 F CB 0.705 39.721 39.000 0.026 0.000 1.138 4 F HN 0.341 nan 8.300 nan 0.000 0.602 5 T N -1.377 113.329 114.554 0.253 0.000 2.828 5 T HA 0.473 4.823 4.350 0.001 0.000 0.290 5 T C -0.132 174.654 174.700 0.144 0.000 1.019 5 T CA -0.681 61.515 62.100 0.160 0.000 1.031 5 T CB 1.417 70.351 68.868 0.110 0.000 1.001 5 T HN 0.742 nan 8.240 nan 0.000 0.531 6 T N -0.416 114.201 114.554 0.104 0.000 2.921 6 T HA 0.651 5.002 4.350 0.001 0.000 0.297 6 T C -2.695 172.043 174.700 0.064 0.000 1.013 6 T CA -1.290 60.862 62.100 0.086 0.000 0.990 6 T CB 1.030 69.950 68.868 0.086 0.000 1.023 6 T HN 0.694 nan 8.240 nan 0.000 0.447 7 P HA 0.451 nan 4.420 nan 0.000 0.277 7 P C -0.142 177.189 177.300 0.051 0.000 1.271 7 P CA -0.583 62.546 63.100 0.048 0.000 0.795 7 P CB 0.507 32.232 31.700 0.042 0.000 1.101 8 S N 0.150 115.878 115.700 0.048 0.000 2.525 8 S HA 0.151 4.622 4.470 0.001 0.000 0.285 8 S C 0.306 174.944 174.600 0.063 0.000 1.283 8 S CA -0.150 58.079 58.200 0.048 0.000 1.072 8 S CB -0.280 62.944 63.200 0.040 0.000 0.867 8 S HN 0.266 nan 8.310 nan 0.000 0.492 9 R N 1.281 121.822 120.500 0.068 0.000 2.930 9 R HA 0.870 5.211 4.340 0.001 0.000 0.257 9 R C -0.879 175.480 176.300 0.098 0.000 1.107 9 R CA -0.957 55.200 56.100 0.095 0.000 0.999 9 R CB 1.720 32.073 30.300 0.088 0.000 1.209 9 R HN 0.591 nan 8.270 nan 0.000 0.486 10 A N 0.801 123.719 122.820 0.163 0.000 2.594 10 A HA 0.823 5.143 4.320 0.001 0.000 0.291 10 A C -1.546 176.219 177.584 0.302 0.000 1.105 10 A CA -0.665 51.464 52.037 0.152 0.000 0.694 10 A CB 1.852 20.867 19.000 0.026 0.000 1.291 10 A HN 0.696 nan 8.150 nan 0.000 0.410 11 I N -0.629 120.087 120.570 0.243 0.000 2.841 11 I HA 0.709 4.879 4.170 0.001 0.000 0.298 11 I C -0.842 175.407 176.117 0.219 0.000 1.304 11 I CA -0.514 60.938 61.300 0.253 0.000 1.019 11 I CB 2.021 40.096 38.000 0.124 0.000 1.282 11 I HN 1.156 nan 8.210 nan 0.000 0.432 12 A N 6.131 129.101 122.820 0.250 0.000 2.386 12 A HA 0.838 5.159 4.320 0.001 0.000 0.311 12 A C -1.745 175.910 177.584 0.118 0.000 1.068 12 A CA -0.527 51.614 52.037 0.173 0.000 0.743 12 A CB 1.913 21.055 19.000 0.236 0.000 1.258 12 A HN 0.430 nan 8.150 nan 0.000 0.429 13 V N 2.889 122.848 119.914 0.075 0.000 2.495 13 V HA 0.406 4.527 4.120 0.001 0.000 0.298 13 V C -0.910 175.212 176.094 0.046 0.000 1.031 13 V CA -0.606 61.726 62.300 0.053 0.000 0.871 13 V CB 1.415 33.260 31.823 0.036 0.000 0.988 13 V HN 0.742 nan 8.190 nan 0.000 0.432 14 L N 3.678 124.929 121.223 0.047 0.000 2.289 14 L HA 0.684 5.025 4.340 0.001 0.000 0.285 14 L C 0.237 177.120 176.870 0.021 0.000 1.049 14 L CA 0.363 55.225 54.840 0.035 0.000 0.804 14 L CB 1.398 43.487 42.059 0.050 0.000 1.195 14 L HN 0.719 nan 8.230 nan 0.000 0.428 15 S N 1.623 117.329 115.700 0.010 0.000 2.614 15 S HA 0.664 5.134 4.470 0.001 0.000 0.259 15 S C -0.631 173.967 174.600 -0.002 0.000 1.118 15 S CA -0.272 57.932 58.200 0.006 0.000 1.065 15 S CB 0.746 63.951 63.200 0.007 0.000 1.121 15 S HN 0.714 nan 8.310 nan 0.000 0.458 16 T N 2.575 117.126 114.554 -0.005 0.000 2.864 16 T HA 0.372 4.722 4.350 0.001 0.000 0.289 16 T C 0.728 175.422 174.700 -0.009 0.000 1.082 16 T CA -0.577 61.516 62.100 -0.012 0.000 1.009 16 T CB 1.505 70.361 68.868 -0.021 0.000 1.234 16 T HN 0.444 nan 8.240 nan 0.000 0.526 17 E N 0.940 121.133 120.200 -0.011 0.000 2.118 17 E HA -0.113 4.237 4.350 0.001 0.000 0.195 17 E C 2.161 178.755 176.600 -0.010 0.000 0.992 17 E CA 2.068 58.462 56.400 -0.010 0.000 0.804 17 E CB -0.392 29.302 29.700 -0.011 0.000 0.741 17 E HN 0.816 nan 8.360 nan 0.000 0.458 18 T N -2.690 111.854 114.554 -0.016 0.000 3.015 18 T HA 0.271 4.622 4.350 0.001 0.000 0.250 18 T C 1.124 175.816 174.700 -0.013 0.000 1.057 18 T CA -0.145 61.945 62.100 -0.017 0.000 1.066 18 T CB 0.356 69.206 68.868 -0.030 0.000 0.959 18 T HN -0.104 nan 8.240 nan 0.000 0.488 19 I N 1.991 122.553 120.570 -0.015 0.000 2.433 19 I HA 0.547 4.717 4.170 0.001 0.000 0.292 19 I C -0.581 175.546 176.117 0.017 0.000 1.001 19 I CA -1.124 60.173 61.300 -0.004 0.000 1.119 19 I CB 1.681 39.661 38.000 -0.034 0.000 1.289 19 I HN -0.027 nan 8.210 nan 0.000 0.438 20 R N 4.507 125.031 120.500 0.040 0.000 2.621 20 R HA 0.819 5.160 4.340 0.001 0.000 0.284 20 R C -0.720 175.607 176.300 0.044 0.000 0.998 20 R CA -0.965 55.157 56.100 0.038 0.000 0.895 20 R CB 2.271 32.594 30.300 0.038 0.000 1.195 20 R HN 0.840 nan 8.270 nan 0.000 0.450 21 G N 1.327 110.146 108.800 0.031 0.000 2.576 21 G HA2 0.324 4.284 3.960 0.001 0.000 0.290 21 G HA3 0.324 4.284 3.960 0.001 0.000 0.290 21 G C -1.652 173.257 174.900 0.016 0.000 1.442 21 G CA -0.704 44.405 45.100 0.015 0.000 0.792 21 G HN 0.384 nan 8.290 nan 0.000 0.491 22 N N -0.447 118.252 118.700 -0.002 0.000 2.284 22 N HA 0.642 5.383 4.740 0.001 0.000 0.300 22 N C -1.362 174.127 175.510 -0.036 0.000 1.047 22 N CA -0.361 52.690 53.050 0.001 0.000 0.821 22 N CB 2.418 40.903 38.487 -0.002 0.000 1.337 22 N HN 0.340 nan 8.380 nan 0.000 0.482 23 I N 0.772 121.333 120.570 -0.016 0.000 2.447 23 I HA 0.270 4.440 4.170 0.001 0.000 0.287 23 I C 0.220 176.234 176.117 -0.172 0.000 1.023 23 I CA -0.213 61.013 61.300 -0.123 0.000 1.083 23 I CB 2.084 40.063 38.000 -0.035 0.000 1.245 23 I HN 0.217 nan 8.210 nan 0.000 0.434 24 T N 5.785 120.150 114.554 -0.314 0.000 2.888 24 T HA 0.688 5.038 4.350 0.001 0.000 0.284 24 T C -0.973 173.481 174.700 -0.410 0.000 1.017 24 T CA -0.317 61.671 62.100 -0.188 0.000 1.022 24 T CB 0.638 69.434 68.868 -0.120 0.000 1.013 24 T HN 0.154 nan 8.240 nan 0.000 0.465 25 F N 1.980 121.933 119.950 0.005 0.000 2.518 25 F HA 0.536 5.064 4.527 0.001 0.000 0.323 25 F C 0.552 176.370 175.800 0.030 0.000 1.129 25 F CA -0.862 57.152 58.000 0.024 0.000 0.920 25 F CB 2.180 41.202 39.000 0.038 0.000 1.160 25 F HN 0.463 nan 8.300 nan 0.000 0.440 26 T N -0.104 114.562 114.554 0.187 0.000 2.921 26 T HA 0.406 4.757 4.350 0.001 0.000 0.297 26 T C -0.955 173.840 174.700 0.158 0.000 1.013 26 T CA -0.945 61.243 62.100 0.147 0.000 0.990 26 T CB 1.778 70.706 68.868 0.100 0.000 1.023 26 T HN 0.615 nan 8.240 nan 0.000 0.447 27 Q N 2.024 121.899 119.800 0.124 0.000 2.314 27 Q HA 0.567 4.908 4.340 0.001 0.000 0.258 27 Q C 0.016 176.069 176.000 0.088 0.000 0.954 27 Q CA -0.470 55.397 55.803 0.105 0.000 0.890 27 Q CB 0.725 29.510 28.738 0.079 0.000 1.210 27 Q HN 0.797 nan 8.270 nan 0.000 0.410 28 V N 0.437 120.397 119.914 0.076 0.000 3.139 28 V HA 0.502 4.622 4.120 0.001 0.000 0.310 28 V C -1.035 175.075 176.094 0.028 0.000 1.260 28 V CA -1.312 61.017 62.300 0.048 0.000 1.064 28 V CB 1.287 33.130 31.823 0.032 0.000 1.160 28 V HN 0.753 nan 8.190 nan 0.000 0.470 29 Q N 1.169 120.974 119.800 0.009 0.000 2.304 29 Q HA 0.158 4.498 4.340 0.001 0.000 0.315 29 Q C -0.048 175.957 176.000 0.008 0.000 1.075 29 Q CA 1.436 57.241 55.803 0.003 0.000 0.988 29 Q CB -0.703 28.031 28.738 -0.008 0.000 1.146 29 Q HN 0.803 nan 8.270 nan 0.000 0.383 30 D N 1.288 121.693 120.400 0.008 0.000 2.945 30 D HA -0.204 4.437 4.640 0.001 0.000 0.225 30 D C 0.653 176.963 176.300 0.017 0.000 1.158 30 D CA 1.248 55.254 54.000 0.009 0.000 0.805 30 D CB -1.380 39.423 40.800 0.005 0.000 1.098 30 D HN 1.038 nan 8.370 nan 0.000 0.426 31 G N -0.340 108.475 108.800 0.025 0.000 2.159 31 G HA2 -0.370 3.591 3.960 0.001 0.000 0.256 31 G HA3 -0.370 3.591 3.960 0.001 0.000 0.256 31 G C 0.395 175.327 174.900 0.054 0.000 0.977 31 G CA 0.937 46.058 45.100 0.035 0.000 0.652 31 G HN 0.491 nan 8.290 nan 0.000 0.531 32 K N -0.717 119.716 120.400 0.054 0.000 2.117 32 K HA 0.653 4.974 4.320 0.001 0.000 0.240 32 K C 0.137 176.799 176.600 0.102 0.000 1.031 32 K CA -0.505 55.826 56.287 0.074 0.000 0.909 32 K CB 1.522 34.055 32.500 0.055 0.000 1.097 32 K HN 0.056 nan 8.250 nan 0.000 0.492 33 V N 1.094 121.090 119.914 0.136 0.000 2.487 33 V HA 0.109 4.230 4.120 0.001 0.000 0.298 33 V C -0.659 175.567 176.094 0.220 0.000 1.028 33 V CA -0.719 61.694 62.300 0.188 0.000 0.860 33 V CB 1.208 33.171 31.823 0.235 0.000 0.991 33 V HN 0.688 nan 8.190 nan 0.000 0.427 34 H N 4.047 123.164 119.070 0.078 0.000 2.723 34 H HA 0.543 5.100 4.556 0.001 0.000 0.294 34 H C -0.975 174.351 175.328 -0.003 0.000 1.079 34 H CA -0.620 55.448 56.048 0.033 0.000 1.411 34 H CB 1.356 31.129 29.762 0.018 0.000 1.439 34 H HN 0.474 nan 8.280 nan 0.000 0.474 35 V N 6.887 126.807 119.914 0.010 0.000 2.370 35 V HA 0.193 4.314 4.120 0.001 0.000 0.279 35 V C -0.353 175.535 176.094 -0.344 0.000 1.029 35 V CA -0.373 61.766 62.300 -0.269 0.000 0.870 35 V CB 1.186 32.918 31.823 -0.151 0.000 0.984 35 V HN 0.814 nan 8.190 nan 0.000 0.451 36 Q N 3.589 123.130 119.800 -0.431 0.000 2.456 36 Q HA 0.934 5.274 4.340 0.001 0.000 0.284 36 Q C -0.203 175.632 176.000 -0.275 0.000 1.061 36 Q CA -0.741 54.853 55.803 -0.348 0.000 0.799 36 Q CB 3.062 31.548 28.738 -0.421 0.000 1.445 36 Q HN 0.892 nan 8.270 nan 0.000 0.411 37 G N -0.602 108.068 108.800 -0.217 0.000 2.368 37 G HA2 0.489 4.449 3.960 0.001 0.000 0.269 37 G HA3 0.489 4.449 3.960 0.001 0.000 0.269 37 G C -1.498 173.295 174.900 -0.179 0.000 1.291 37 G CA -0.210 44.790 45.100 -0.166 0.000 0.903 37 G HN 1.006 nan 8.290 nan 0.000 0.483 38 G N -0.873 107.832 108.800 -0.159 0.000 2.746 38 G HA2 0.711 4.672 3.960 0.001 0.000 0.297 38 G HA3 0.711 4.672 3.960 0.001 0.000 0.297 38 G C -1.412 173.372 174.900 -0.192 0.000 1.426 38 G CA -0.528 44.453 45.100 -0.197 0.000 0.989 38 G HN 0.827 nan 8.290 nan 0.000 0.520 39 I N 1.124 121.490 120.570 -0.339 0.000 2.686 39 I HA 0.552 4.723 4.170 0.001 0.000 0.295 39 I C 0.034 176.150 176.117 -0.001 0.000 1.114 39 I CA -0.874 60.345 61.300 -0.135 0.000 1.038 39 I CB 2.972 40.884 38.000 -0.146 0.000 1.238 39 I HN 0.634 nan 8.210 nan 0.000 0.420 40 T N 0.227 114.889 114.554 0.180 0.000 2.908 40 T HA 0.781 5.132 4.350 0.001 0.000 0.290 40 T C 0.400 175.236 174.700 0.227 0.000 1.034 40 T CA -0.052 62.224 62.100 0.295 0.000 1.010 40 T CB 2.008 71.023 68.868 0.245 0.000 1.068 40 T HN 1.084 nan 8.240 nan 0.000 0.481 41 G N 0.850 109.772 108.800 0.204 0.000 2.273 41 G HA2 -0.017 3.944 3.960 0.001 0.000 0.162 41 G HA3 -0.017 3.944 3.960 0.001 0.000 0.162 41 G C -0.435 174.365 174.900 -0.167 0.000 1.006 41 G CA -0.420 44.702 45.100 0.037 0.000 0.704 41 G HN 0.825 nan 8.290 nan 0.000 0.487 42 L N 1.591 122.485 121.223 -0.549 0.000 2.341 42 L HA 0.610 4.951 4.340 0.001 0.000 0.267 42 L C -2.074 174.315 176.870 -0.803 0.000 1.009 42 L CA -2.647 51.654 54.840 -0.897 0.000 0.819 42 L CB 2.439 43.399 42.059 -1.831 0.000 1.323 42 L HN -0.151 nan 8.230 nan 0.000 0.425 43 P HA 0.121 nan 4.420 nan 0.000 0.271 43 P C -2.664 174.481 177.300 -0.258 0.000 1.233 43 P CA -1.404 61.258 63.100 -0.731 0.000 0.789 43 P CB -0.602 30.944 31.700 -0.257 0.000 0.951 44 P HA 0.211 nan 4.420 nan 0.000 0.268 44 P C 0.314 177.669 177.300 0.090 0.000 1.204 44 P CA 0.853 63.993 63.100 0.066 0.000 0.768 44 P CB 0.198 31.927 31.700 0.047 0.000 0.842 45 G N 2.179 111.063 108.800 0.141 0.000 2.352 45 G HA2 0.308 4.268 3.960 0.001 0.000 0.283 45 G HA3 0.308 4.268 3.960 0.001 0.000 0.283 45 G C -1.853 172.997 174.900 -0.083 0.000 1.308 45 G CA -0.666 44.399 45.100 -0.058 0.000 0.892 45 G HN 0.671 nan 8.290 nan 0.000 0.504 46 E N -1.239 118.698 120.200 -0.438 0.000 2.288 46 E HA 0.757 5.108 4.350 0.001 0.000 0.268 46 E C -1.959 174.309 176.600 -0.554 0.000 0.885 46 E CA -1.038 55.213 56.400 -0.249 0.000 0.767 46 E CB 2.582 32.227 29.700 -0.092 0.000 1.220 46 E HN 0.564 nan 8.360 nan 0.000 0.427 47 Y N 0.195 120.554 120.300 0.097 0.000 2.479 47 Y HA 0.431 4.982 4.550 0.001 0.000 0.338 47 Y C 0.539 176.511 175.900 0.119 0.000 1.055 47 Y CA -0.929 57.229 58.100 0.096 0.000 1.023 47 Y CB 2.395 40.926 38.460 0.118 0.000 1.287 47 Y HN 0.826 nan 8.280 nan 0.000 0.447 48 G N 2.152 111.094 108.800 0.236 0.000 2.353 48 G HA2 0.218 4.178 3.960 0.001 0.000 0.239 48 G HA3 0.218 4.178 3.960 0.001 0.000 0.239 48 G C -1.309 173.661 174.900 0.116 0.000 1.295 48 G CA 0.181 45.361 45.100 0.133 0.000 0.884 48 G HN 0.556 nan 8.290 nan 0.000 0.537 49 F N 2.894 122.660 119.950 -0.307 0.000 2.579 49 F HA 0.516 5.043 4.527 0.000 0.000 0.325 49 F C -0.251 175.428 175.800 -0.202 0.000 1.162 49 F CA -0.939 56.934 58.000 -0.212 0.000 0.946 49 F CB 1.399 40.387 39.000 -0.020 0.000 1.211 49 F HN 0.666 nan 8.300 nan 0.000 0.447 50 H N 2.930 121.904 119.070 -0.160 0.000 2.946 50 H HA 0.582 5.139 4.556 0.001 0.000 0.365 50 H C -1.277 173.984 175.328 -0.110 0.000 1.197 50 H CA -1.467 54.508 56.048 -0.121 0.000 1.131 50 H CB 2.135 31.790 29.762 -0.179 0.000 1.849 50 H HN 0.252 nan 8.280 nan 0.000 0.555 51 V N 2.513 122.491 119.914 0.107 0.000 2.406 51 V HA 0.098 4.219 4.120 0.001 0.000 0.272 51 V C 0.178 176.417 176.094 0.241 0.000 1.043 51 V CA -0.251 62.111 62.300 0.104 0.000 0.915 51 V CB 0.030 31.894 31.823 0.068 0.000 0.988 51 V HN 0.700 nan 8.190 nan 0.000 0.466 52 H N 2.714 121.807 119.070 0.040 0.000 2.508 52 H HA 0.225 4.781 4.556 0.001 0.000 0.344 52 H C 0.872 176.214 175.328 0.023 0.000 1.192 52 H CA -0.471 55.640 56.048 0.105 0.000 1.290 52 H CB 2.224 32.057 29.762 0.118 0.000 1.571 52 H HN 0.733 nan 8.280 nan 0.000 0.555 53 E N 0.863 121.151 120.200 0.146 0.000 2.072 53 E HA -0.101 4.249 4.350 0.001 0.000 0.191 53 E C -0.204 176.368 176.600 -0.048 0.000 0.985 53 E CA 0.961 57.398 56.400 0.061 0.000 0.801 53 E CB 0.360 30.131 29.700 0.118 0.000 0.750 53 E HN 0.248 nan 8.360 nan 0.000 0.452 54 K N -0.457 119.945 120.400 0.005 0.000 2.156 54 K HA 0.318 4.639 4.320 0.001 0.000 0.254 54 K C -0.035 176.543 176.600 -0.036 0.000 0.950 54 K CA -0.422 55.849 56.287 -0.026 0.000 0.849 54 K CB 1.756 34.258 32.500 0.004 0.000 1.100 54 K HN 0.084 nan 8.250 nan 0.000 0.434 55 G N 1.305 110.070 108.800 -0.058 0.000 4.084 55 G HA2 0.010 3.971 3.960 0.001 0.000 0.293 55 G HA3 0.010 3.971 3.960 0.001 0.000 0.293 55 G C -0.542 174.335 174.900 -0.039 0.000 1.303 55 G CA -0.116 44.949 45.100 -0.058 0.000 1.289 55 G HN 0.393 nan 8.290 nan 0.000 0.609 56 D N 0.796 121.180 120.400 -0.026 0.000 2.441 56 D HA 0.280 4.920 4.640 0.001 0.000 0.231 56 D C 0.510 176.800 176.300 -0.016 0.000 1.073 56 D CA -0.680 53.310 54.000 -0.017 0.000 0.850 56 D CB 1.457 42.252 40.800 -0.009 0.000 1.062 56 D HN -0.093 nan 8.370 nan 0.000 0.524 57 L N 3.103 124.316 121.223 -0.018 0.000 2.700 57 L HA 0.107 4.447 4.340 0.001 0.000 0.234 57 L C 2.164 179.026 176.870 -0.013 0.000 1.156 57 L CA 0.293 55.122 54.840 -0.019 0.000 0.946 57 L CB -0.543 41.503 42.059 -0.022 0.000 1.216 57 L HN 0.465 nan 8.230 nan 0.000 0.493 58 S N -1.530 114.165 115.700 -0.009 0.000 2.423 58 S HA -0.024 4.447 4.470 0.001 0.000 0.231 58 S C 1.503 176.100 174.600 -0.004 0.000 1.014 58 S CA 0.877 59.073 58.200 -0.006 0.000 0.965 58 S CB -0.318 62.879 63.200 -0.005 0.000 0.785 58 S HN 0.364 nan 8.310 nan 0.000 0.495 59 G N 0.274 109.072 108.800 -0.003 0.000 4.098 59 G HA2 0.561 4.522 3.960 0.001 0.000 0.300 59 G HA3 0.561 4.522 3.960 0.001 0.000 0.300 59 G C 0.699 175.596 174.900 -0.004 0.000 1.187 59 G CA -0.031 45.068 45.100 -0.001 0.000 0.964 59 G HN 0.987 nan 8.290 nan 0.000 0.559 60 G N -0.371 108.423 108.800 -0.010 0.000 2.569 60 G HA2 -0.339 3.622 3.960 0.001 0.000 0.259 60 G HA3 -0.339 3.622 3.960 0.001 0.000 0.259 60 G C 1.283 176.169 174.900 -0.024 0.000 1.263 60 G CA 0.036 45.126 45.100 -0.016 0.000 0.928 60 G HN 0.617 nan 8.290 nan 0.000 0.572 61 c N 0.146 118.724 118.600 -0.035 0.000 2.419 61 c HA 0.042 4.612 4.570 0.001 0.000 0.281 61 c C 2.929 177.002 174.090 -0.028 0.000 1.336 61 c CA 1.103 57.397 56.329 -0.058 0.000 1.770 61 c CB -1.366 41.088 42.510 -0.094 0.000 1.929 61 c HN 0.553 nan 8.230 nan 0.000 0.509 62 L N 1.952 123.176 121.223 0.002 0.000 2.083 62 L HA -0.104 4.236 4.340 0.001 0.000 0.209 62 L C 2.607 179.501 176.870 0.040 0.000 1.083 62 L CA 2.550 57.410 54.840 0.032 0.000 0.752 62 L CB -1.048 41.029 42.059 0.028 0.000 0.899 62 L HN 0.503 nan 8.230 nan 0.000 0.433 63 S N -2.118 113.595 115.700 0.021 0.000 2.555 63 S HA -0.105 4.366 4.470 0.001 0.000 0.230 63 S C 1.742 176.359 174.600 0.028 0.000 0.978 63 S CA 0.877 59.090 58.200 0.021 0.000 0.934 63 S CB -0.826 62.379 63.200 0.008 0.000 0.766 63 S HN 0.611 nan 8.310 nan 0.000 0.533 64 T N -1.553 113.021 114.554 0.032 0.000 3.051 64 T HA 0.391 4.742 4.350 0.001 0.000 0.269 64 T C 1.395 176.172 174.700 0.129 0.000 1.127 64 T CA 0.768 62.901 62.100 0.054 0.000 1.107 64 T CB -1.064 67.810 68.868 0.010 0.000 0.898 64 T HN 1.239 nan 8.240 nan 0.000 0.517 65 G N 1.220 110.102 108.800 0.136 0.000 2.542 65 G HA2 -0.088 3.873 3.960 0.001 0.000 0.235 65 G HA3 -0.088 3.873 3.960 0.001 0.000 0.235 65 G C 0.033 175.037 174.900 0.174 0.000 1.286 65 G CA -0.006 45.165 45.100 0.119 0.000 0.904 65 G HN 1.381 nan 8.290 nan 0.000 0.577 66 S N -1.347 114.372 115.700 0.032 0.000 2.718 66 S HA 0.681 5.152 4.470 0.001 0.000 0.292 66 S C 0.265 174.728 174.600 -0.229 0.000 1.125 66 S CA -0.090 58.026 58.200 -0.141 0.000 1.013 66 S CB 0.814 63.901 63.200 -0.187 0.000 1.192 66 S HN 0.885 nan 8.310 nan 0.000 0.535 67 H N -0.239 118.538 119.070 -0.487 0.000 2.848 67 H HA 0.152 4.708 4.556 0.001 0.000 0.341 67 H C -0.423 174.763 175.328 -0.237 0.000 1.060 67 H CA -0.399 55.382 56.048 -0.444 0.000 1.444 67 H CB 0.216 29.758 29.762 -0.366 0.000 1.446 67 H HN 0.434 nan 8.280 nan 0.000 0.583 68 F N 3.631 123.513 119.950 -0.112 0.000 2.571 68 F HA -0.048 4.481 4.527 0.004 0.000 0.384 68 F C 0.324 176.025 175.800 -0.166 0.000 1.058 68 F CA 0.024 57.952 58.000 -0.120 0.000 1.200 68 F CB -0.178 38.775 39.000 -0.078 0.000 1.077 68 F HN 0.554 nan 8.300 nan 0.000 0.558 69 N N 8.025 126.422 118.700 -0.505 0.000 2.673 69 N HA 0.212 4.952 4.740 0.001 0.000 0.265 69 N C -2.161 172.981 175.510 -0.613 0.000 1.709 69 N CA -1.093 51.644 53.050 -0.522 0.000 0.792 69 N CB 0.831 39.053 38.487 -0.441 0.000 1.286 69 N HN 0.312 nan 8.380 nan 0.000 0.506 70 P HA -0.048 nan 4.420 nan 0.000 0.223 70 P C 0.328 177.364 177.300 -0.441 0.000 1.151 70 P CA 1.017 63.799 63.100 -0.529 0.000 0.787 70 P CB 0.425 31.871 31.700 -0.423 0.000 0.788 71 E N -1.093 118.892 120.200 -0.357 0.000 2.479 71 E HA -0.019 4.332 4.350 0.001 0.000 0.193 71 E C 0.045 176.638 176.600 -0.011 0.000 1.049 71 E CA -0.105 56.230 56.400 -0.109 0.000 0.870 71 E CB -0.669 29.010 29.700 -0.034 0.000 0.944 71 E HN 0.483 nan 8.360 nan 0.000 0.492 72 H N 0.243 119.290 119.070 -0.039 0.000 2.756 72 H HA -0.148 4.409 4.556 0.001 0.000 0.315 72 H C 0.094 175.442 175.328 0.033 0.000 1.210 72 H CA 0.891 56.939 56.048 -0.000 0.000 1.150 72 H CB -1.788 27.972 29.762 -0.003 0.000 1.463 72 H HN 0.216 nan 8.280 nan 0.000 0.427 73 K N 0.653 121.122 120.400 0.115 0.000 2.526 73 K HA 0.295 4.616 4.320 0.001 0.000 0.256 73 K C 0.565 177.233 176.600 0.114 0.000 1.035 73 K CA -0.882 55.456 56.287 0.085 0.000 1.011 73 K CB 1.050 33.556 32.500 0.011 0.000 1.343 73 K HN 0.037 nan 8.250 nan 0.000 0.510 74 D N 0.300 120.687 120.400 -0.021 0.000 2.388 74 D HA 0.080 4.720 4.640 0.001 0.000 0.254 74 D C -0.346 175.652 176.300 -0.503 0.000 1.111 74 D CA -0.215 53.736 54.000 -0.082 0.000 0.993 74 D CB 0.691 41.471 40.800 -0.033 0.000 1.118 74 D HN 0.393 nan 8.370 nan 0.000 0.502 75 H N -1.127 117.588 119.070 -0.592 0.000 2.764 75 H HA 0.437 4.993 4.556 0.001 0.000 0.341 75 H C 0.099 175.268 175.328 -0.264 0.000 1.072 75 H CA 0.537 56.198 56.048 -0.645 0.000 1.444 75 H CB 0.462 30.110 29.762 -0.190 0.000 1.458 75 H HN 0.406 nan 8.280 nan 0.000 0.572 76 G N 2.461 110.816 108.800 -0.741 0.000 2.870 76 G HA2 0.174 4.134 3.960 0.001 0.000 0.299 76 G HA3 0.174 4.134 3.960 0.001 0.000 0.299 76 G C -1.473 173.267 174.900 -0.266 0.000 1.324 76 G CA -0.957 43.936 45.100 -0.346 0.000 0.808 76 G HN 0.797 nan 8.290 nan 0.000 0.535 77 H N 0.574 119.543 119.070 -0.168 0.000 2.652 77 H HA 0.346 4.903 4.556 0.002 0.000 0.349 77 H C -1.306 173.913 175.328 -0.180 0.000 1.099 77 H CA -1.101 54.805 56.048 -0.237 0.000 1.417 77 H CB 2.007 31.524 29.762 -0.409 0.000 1.457 77 H HN 0.070 nan 8.280 nan 0.000 0.568 78 P HA -0.165 nan 4.420 nan 0.000 0.221 78 P C 0.511 177.840 177.300 0.048 0.000 1.145 78 P CA 1.144 64.174 63.100 -0.116 0.000 0.795 78 P CB 0.329 31.942 31.700 -0.146 0.000 0.775 79 N N -0.663 118.224 118.700 0.313 0.000 2.463 79 N HA -0.032 4.709 4.740 0.001 0.000 0.181 79 N C 0.175 175.711 175.510 0.043 0.000 1.078 79 N CA 0.707 53.851 53.050 0.157 0.000 0.902 79 N CB -0.455 38.079 38.487 0.079 0.000 0.970 79 N HN 0.209 nan 8.380 nan 0.000 0.451 80 D N -0.292 120.131 120.400 0.038 0.000 2.339 80 D HA 0.039 4.680 4.640 0.001 0.000 0.245 80 D C 1.547 177.834 176.300 -0.021 0.000 1.115 80 D CA -0.243 53.747 54.000 -0.017 0.000 0.917 80 D CB 1.683 42.465 40.800 -0.030 0.000 1.192 80 D HN -0.254 nan 8.370 nan 0.000 0.428 81 V N 1.464 121.365 119.914 -0.023 0.000 2.379 81 V HA -0.152 3.968 4.120 0.001 0.000 0.245 81 V C 1.190 177.266 176.094 -0.031 0.000 1.044 81 V CA 1.068 63.357 62.300 -0.018 0.000 1.036 81 V CB -0.491 31.325 31.823 -0.011 0.000 0.664 81 V HN 0.584 nan 8.190 nan 0.000 0.453 82 N N 1.609 120.283 118.700 -0.042 0.000 2.663 82 N HA 0.248 4.989 4.740 0.001 0.000 0.250 82 N C -0.189 175.253 175.510 -0.113 0.000 1.129 82 N CA -0.250 52.766 53.050 -0.058 0.000 0.995 82 N CB 0.055 38.517 38.487 -0.042 0.000 1.324 82 N HN 0.564 nan 8.380 nan 0.000 0.512 83 R N 1.140 121.556 120.500 -0.140 0.000 2.710 83 R HA 0.317 4.658 4.340 0.001 0.000 0.270 83 R C -1.148 175.039 176.300 -0.189 0.000 1.021 83 R CA -0.860 55.098 56.100 -0.236 0.000 0.889 83 R CB 0.891 31.092 30.300 -0.165 0.000 1.243 83 R HN 0.322 nan 8.270 nan 0.000 0.464 84 H N -0.179 118.826 119.070 -0.109 0.000 2.690 84 H HA 0.073 4.630 4.556 0.001 0.000 0.365 84 H C 1.053 176.274 175.328 -0.178 0.000 1.142 84 H CA -0.596 55.373 56.048 -0.133 0.000 1.417 84 H CB 1.423 31.160 29.762 -0.042 0.000 1.446 84 H HN 0.258 nan 8.280 nan 0.000 0.599 85 V N 2.222 122.032 119.914 -0.174 0.000 2.490 85 V HA -0.190 3.931 4.120 0.001 0.000 0.250 85 V C 2.246 178.327 176.094 -0.022 0.000 1.061 85 V CA 2.315 64.475 62.300 -0.234 0.000 1.064 85 V CB -0.656 30.804 31.823 -0.605 0.000 0.670 85 V HN 1.064 nan 8.190 nan 0.000 0.461 86 G N -0.824 108.005 108.800 0.049 0.000 2.848 86 G HA2 -0.070 3.891 3.960 0.001 0.000 0.208 86 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 86 G C 0.188 175.124 174.900 0.060 0.000 1.152 86 G CA -0.082 45.086 45.100 0.113 0.000 0.789 86 G HN 0.444 nan 8.290 nan 0.000 0.531 87 D N 0.841 121.264 120.400 0.037 0.000 2.470 87 D HA 0.207 4.848 4.640 0.001 0.000 0.226 87 D C 1.402 177.758 176.300 0.094 0.000 1.196 87 D CA -0.067 53.949 54.000 0.027 0.000 0.979 87 D CB 1.060 41.787 40.800 -0.122 0.000 1.059 87 D HN 0.134 nan 8.370 nan 0.000 0.515 88 L N 0.888 122.226 121.223 0.193 0.000 2.558 88 L HA 0.208 4.548 4.340 0.001 0.000 0.225 88 L C 1.539 178.528 176.870 0.200 0.000 1.128 88 L CA 0.154 55.109 54.840 0.193 0.000 0.868 88 L CB -0.235 41.984 42.059 0.267 0.000 1.006 88 L HN 0.529 nan 8.230 nan 0.000 0.454 89 G N 0.205 109.167 108.800 0.270 0.000 2.418 89 G HA2 -0.209 3.752 3.960 0.001 0.000 0.206 89 G HA3 -0.209 3.752 3.960 0.001 0.000 0.206 89 G C -0.823 174.270 174.900 0.322 0.000 1.202 89 G CA -0.515 44.758 45.100 0.288 0.000 1.061 89 G HN 0.290 nan 8.290 nan 0.000 0.563 90 N N -0.688 118.170 118.700 0.263 0.000 2.335 90 N HA 0.643 5.384 4.740 0.001 0.000 0.304 90 N C -0.173 175.413 175.510 0.127 0.000 1.135 90 N CA -0.216 52.950 53.050 0.192 0.000 0.817 90 N CB 2.720 41.288 38.487 0.135 0.000 1.294 90 N HN 1.041 nan 8.380 nan 0.000 0.497 91 V N -0.895 119.075 119.914 0.093 0.000 2.630 91 V HA 0.685 4.806 4.120 0.001 0.000 0.305 91 V C -0.296 175.826 176.094 0.047 0.000 1.046 91 V CA -0.696 61.566 62.300 -0.062 0.000 0.934 91 V CB 1.484 33.099 31.823 -0.345 0.000 1.003 91 V HN 0.270 nan 8.190 nan 0.000 0.451 92 V N 4.275 124.140 119.914 -0.081 0.000 2.398 92 V HA 0.503 4.624 4.120 0.001 0.000 0.286 92 V C -0.373 175.640 176.094 -0.135 0.000 1.026 92 V CA -0.183 62.122 62.300 0.008 0.000 0.868 92 V CB 1.112 32.925 31.823 -0.016 0.000 0.982 92 V HN 0.776 nan 8.190 nan 0.000 0.443 93 F N 3.295 123.272 119.950 0.044 0.000 2.399 93 F HA 0.476 5.003 4.527 0.001 0.000 0.334 93 F C 0.631 176.439 175.800 0.014 0.000 1.097 93 F CA -0.579 57.419 58.000 -0.004 0.000 1.076 93 F CB 1.367 40.374 39.000 0.011 0.000 1.162 93 F HN 0.693 nan 8.300 nan 0.000 0.495 94 D N 0.481 120.984 120.400 0.171 0.000 2.466 94 D HA 0.115 4.755 4.640 0.001 0.000 0.262 94 D C 0.688 177.095 176.300 0.179 0.000 1.177 94 D CA -0.437 53.656 54.000 0.155 0.000 1.035 94 D CB 0.391 41.285 40.800 0.156 0.000 1.105 94 D HN 0.492 nan 8.370 nan 0.000 0.551 95 E N -0.714 119.578 120.200 0.153 0.000 2.267 95 E HA -0.165 4.186 4.350 0.001 0.000 0.197 95 E C 0.513 177.279 176.600 0.277 0.000 0.998 95 E CA 0.979 57.480 56.400 0.168 0.000 0.830 95 E CB -0.399 29.373 29.700 0.119 0.000 0.751 95 E HN 0.459 nan 8.360 nan 0.000 0.491 96 N N 0.179 119.037 118.700 0.263 0.000 2.362 96 N HA -0.020 4.720 4.740 0.001 0.000 0.204 96 N C -0.662 175.104 175.510 0.427 0.000 1.166 96 N CA 0.108 53.324 53.050 0.276 0.000 0.831 96 N CB -0.001 38.585 38.487 0.165 0.000 1.008 96 N HN 0.131 nan 8.380 nan 0.000 0.472 97 H N -2.042 117.151 119.070 0.205 0.000 2.820 97 H HA -0.254 4.303 4.556 0.001 0.000 0.295 97 H C -1.039 174.543 175.328 0.424 0.000 1.187 97 H CA 0.621 56.826 56.048 0.263 0.000 1.144 97 H CB -2.450 27.385 29.762 0.122 0.000 1.354 97 H HN 0.486 nan 8.280 nan 0.000 0.395 98 Y N -0.102 120.377 120.300 0.299 0.000 2.409 98 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 98 Y C -0.518 175.263 175.900 -0.199 0.000 0.973 98 Y CA -0.904 57.252 58.100 0.093 0.000 1.064 98 Y CB 1.873 40.355 38.460 0.036 0.000 1.207 98 Y HN 0.150 nan 8.280 nan 0.000 0.452 99 S N 6.701 121.555 115.700 -1.409 0.000 2.552 99 S HA 0.506 4.977 4.470 0.001 0.000 0.314 99 S C -1.290 172.476 174.600 -1.390 0.000 1.099 99 S CA -0.843 56.496 58.200 -1.435 0.000 1.070 99 S CB 0.554 62.632 63.200 -1.870 0.000 0.998 99 S HN 0.740 nan 8.310 nan 0.000 0.474 100 R N 4.945 124.893 120.500 -0.920 0.000 2.202 100 R HA 0.422 4.763 4.340 0.001 0.000 0.334 100 R C -0.876 175.203 176.300 -0.368 0.000 1.036 100 R CA -0.441 55.365 56.100 -0.489 0.000 0.878 100 R CB -0.160 30.059 30.300 -0.135 0.000 1.067 100 R HN 0.727 nan 8.270 nan 0.000 0.457 101 I N 3.356 123.721 120.570 -0.343 0.000 2.331 101 I HA 0.180 4.350 4.170 0.001 0.000 0.292 101 I C 0.008 176.021 176.117 -0.173 0.000 0.998 101 I CA -0.135 60.997 61.300 -0.279 0.000 1.267 101 I CB 1.405 39.193 38.000 -0.353 0.000 1.386 101 I HN 0.361 nan 8.210 nan 0.000 0.476 102 D N 7.556 127.899 120.400 -0.096 0.000 2.318 102 D HA 0.473 5.114 4.640 0.001 0.000 0.233 102 D C -1.551 174.791 176.300 0.071 0.000 1.348 102 D CA -0.333 53.664 54.000 -0.004 0.000 0.983 102 D CB 0.976 41.793 40.800 0.028 0.000 1.416 102 D HN 0.353 nan 8.370 nan 0.000 0.558 103 L N 0.415 121.714 121.223 0.126 0.000 2.540 103 L HA 0.834 5.175 4.340 0.001 0.000 0.256 103 L C -1.662 175.327 176.870 0.199 0.000 1.001 103 L CA -0.987 53.927 54.840 0.123 0.000 0.843 103 L CB 1.758 43.860 42.059 0.072 0.000 1.436 103 L HN -0.063 nan 8.230 nan 0.000 0.410 104 V N 0.900 120.880 119.914 0.109 0.000 2.459 104 V HA 0.594 4.715 4.120 0.001 0.000 0.295 104 V C -1.069 175.079 176.094 0.089 0.000 1.029 104 V CA -0.062 62.293 62.300 0.093 0.000 0.874 104 V CB 1.542 33.363 31.823 -0.003 0.000 0.985 104 V HN 0.938 nan 8.190 nan 0.000 0.438 105 D N 1.856 122.324 120.400 0.114 0.000 2.498 105 D HA 0.478 5.119 4.640 0.001 0.000 0.247 105 D C -0.060 176.301 176.300 0.102 0.000 1.070 105 D CA -0.494 53.571 54.000 0.109 0.000 0.842 105 D CB 1.865 42.750 40.800 0.141 0.000 1.361 105 D HN 0.669 nan 8.370 nan 0.000 0.484 106 D N 2.208 122.658 120.400 0.083 0.000 2.363 106 D HA 0.019 4.660 4.640 0.001 0.000 0.214 106 D C 0.956 177.320 176.300 0.105 0.000 1.093 106 D CA 0.131 54.180 54.000 0.081 0.000 0.837 106 D CB 0.553 41.386 40.800 0.056 0.000 0.948 106 D HN 0.204 nan 8.370 nan 0.000 0.507 107 Q N 0.389 120.259 119.800 0.116 0.000 2.387 107 Q HA 0.313 4.654 4.340 0.001 0.000 0.208 107 Q C 0.973 177.103 176.000 0.216 0.000 0.935 107 Q CA 0.161 56.053 55.803 0.149 0.000 0.891 107 Q CB 0.343 29.105 28.738 0.039 0.000 1.007 107 Q HN 0.563 nan 8.270 nan 0.000 0.548 108 I N -1.218 119.451 120.570 0.165 0.000 2.938 108 I HA 0.348 4.519 4.170 0.001 0.000 0.285 108 I C 0.270 176.504 176.117 0.195 0.000 1.182 108 I CA -0.240 61.175 61.300 0.191 0.000 1.388 108 I CB 1.051 39.157 38.000 0.176 0.000 1.390 108 I HN -0.080 nan 8.210 nan 0.000 0.600 109 S N 3.039 118.847 115.700 0.181 0.000 2.638 109 S HA 0.523 4.993 4.470 0.001 0.000 0.274 109 S C 0.242 174.884 174.600 0.071 0.000 1.157 109 S CA -0.922 57.355 58.200 0.129 0.000 0.826 109 S CB 1.729 65.005 63.200 0.127 0.000 1.139 109 S HN 0.733 nan 8.310 nan 0.000 0.474 110 L N 1.827 123.080 121.223 0.050 0.000 2.509 110 L HA 0.257 4.597 4.340 0.001 0.000 0.222 110 L C 0.716 177.591 176.870 0.008 0.000 1.123 110 L CA 0.357 55.204 54.840 0.012 0.000 0.856 110 L CB -0.107 41.971 42.059 0.031 0.000 0.985 110 L HN 0.751 nan 8.230 nan 0.000 0.456 111 S N -1.884 113.834 115.700 0.030 0.000 2.705 111 S HA 0.802 5.272 4.470 0.001 0.000 0.280 111 S C -0.085 174.542 174.600 0.045 0.000 1.174 111 S CA -0.154 58.062 58.200 0.027 0.000 0.823 111 S CB 2.174 65.385 63.200 0.018 0.000 1.162 111 S HN 0.287 nan 8.310 nan 0.000 0.487 112 G N 1.042 109.865 108.800 0.039 0.000 2.725 112 G HA2 -0.057 3.904 3.960 0.001 0.000 0.220 112 G HA3 -0.057 3.904 3.960 0.001 0.000 0.220 112 G C -2.046 172.906 174.900 0.088 0.000 1.357 112 G CA -0.125 44.999 45.100 0.039 0.000 0.866 112 G HN 0.843 nan 8.290 nan 0.000 0.548 113 P HA 0.051 nan 4.420 nan 0.000 0.236 113 P C 0.792 178.322 177.300 0.383 0.000 1.177 113 P CA 1.298 64.508 63.100 0.183 0.000 0.773 113 P CB -0.088 31.689 31.700 0.128 0.000 0.878 114 H N -0.487 118.667 119.070 0.140 0.000 2.524 114 H HA 0.248 4.804 4.556 0.000 0.000 0.280 114 H C 0.992 176.496 175.328 0.294 0.000 1.018 114 H CA -0.675 55.504 56.048 0.218 0.000 1.165 114 H CB 0.271 30.093 29.762 0.099 0.000 1.411 114 H HN 0.122 nan 8.280 nan 0.000 0.569 115 G N 1.711 110.685 108.800 0.290 0.000 2.365 115 G HA2 0.148 4.108 3.960 0.001 0.000 0.249 115 G HA3 0.148 4.108 3.960 0.001 0.000 0.249 115 G C 1.068 175.944 174.900 -0.040 0.000 1.288 115 G CA -0.357 44.803 45.100 0.100 0.000 0.887 115 G HN 0.531 nan 8.290 nan 0.000 0.524 116 I N 0.802 121.294 120.570 -0.130 0.000 3.956 116 I HA 0.376 4.547 4.170 0.001 0.000 0.333 116 I C 0.398 176.322 176.117 -0.323 0.000 1.302 116 I CA -0.440 60.669 61.300 -0.318 0.000 1.122 116 I CB 0.009 37.821 38.000 -0.313 0.000 1.013 116 I HN 0.178 nan 8.210 nan 0.000 0.405 117 I N 3.376 123.809 120.570 -0.230 0.000 2.618 117 I HA 0.204 4.374 4.170 0.001 0.000 0.284 117 I C 1.516 177.529 176.117 -0.174 0.000 1.146 117 I CA 1.351 62.537 61.300 -0.190 0.000 1.425 117 I CB 0.681 38.611 38.000 -0.118 0.000 1.383 117 I HN 0.520 nan 8.210 nan 0.000 0.562 118 G N 4.871 113.578 108.800 -0.155 0.000 2.176 118 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 118 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 118 G C 0.540 175.344 174.900 -0.159 0.000 0.979 118 G CA -0.240 44.782 45.100 -0.130 0.000 0.641 118 G HN 0.583 nan 8.290 nan 0.000 0.530 119 R N 0.194 120.559 120.500 -0.225 0.000 2.524 119 R HA 0.789 5.130 4.340 0.001 0.000 0.236 119 R C 0.284 176.487 176.300 -0.161 0.000 1.240 119 R CA 0.032 55.989 56.100 -0.238 0.000 1.111 119 R CB 0.649 30.702 30.300 -0.411 0.000 1.436 119 R HN 0.633 nan 8.270 nan 0.000 0.573 120 A N 0.414 123.165 122.820 -0.115 0.000 2.401 120 A HA 0.524 4.844 4.320 0.001 0.000 0.310 120 A C -0.844 176.689 177.584 -0.086 0.000 1.075 120 A CA -0.647 51.340 52.037 -0.084 0.000 0.746 120 A CB 1.620 20.579 19.000 -0.068 0.000 1.277 120 A HN 0.320 nan 8.150 nan 0.000 0.425 121 V N 1.683 121.540 119.914 -0.095 0.000 2.539 121 V HA 0.519 4.640 4.120 0.001 0.000 0.292 121 V C -0.389 175.560 176.094 -0.241 0.000 1.045 121 V CA -0.189 61.998 62.300 -0.188 0.000 0.945 121 V CB 1.565 33.327 31.823 -0.102 0.000 0.993 121 V HN 0.660 nan 8.190 nan 0.000 0.464 122 V N 5.687 125.376 119.914 -0.374 0.000 2.577 122 V HA 0.436 4.556 4.120 0.001 0.000 0.303 122 V C -0.635 175.225 176.094 -0.389 0.000 1.042 122 V CA -0.637 61.398 62.300 -0.442 0.000 0.872 122 V CB 1.750 33.079 31.823 -0.823 0.000 0.998 122 V HN 0.651 nan 8.190 nan 0.000 0.423 123 L N 5.157 126.259 121.223 -0.202 0.000 2.309 123 L HA 0.636 4.977 4.340 0.001 0.000 0.282 123 L C -0.191 176.560 176.870 -0.199 0.000 1.036 123 L CA 0.361 55.203 54.840 0.002 0.000 0.806 123 L CB 0.894 43.023 42.059 0.117 0.000 1.220 123 L HN 0.632 nan 8.230 nan 0.000 0.429 124 H N 2.919 122.039 119.070 0.083 0.000 2.615 124 H HA 0.236 4.793 4.556 0.002 0.000 0.346 124 H C 0.101 175.505 175.328 0.127 0.000 1.200 124 H CA -0.054 56.049 56.048 0.091 0.000 1.264 124 H CB 1.697 31.529 29.762 0.116 0.000 1.699 124 H HN 0.768 nan 8.280 nan 0.000 0.567 125 E N 1.024 121.374 120.200 0.249 0.000 2.285 125 E HA -0.040 4.311 4.350 0.001 0.000 0.194 125 E C -0.164 176.591 176.600 0.259 0.000 0.997 125 E CA 0.687 57.202 56.400 0.192 0.000 0.845 125 E CB 0.415 30.180 29.700 0.109 0.000 0.782 125 E HN 0.517 nan 8.360 nan 0.000 0.491 126 K N -0.529 119.991 120.400 0.200 0.000 2.399 126 K HA 0.664 4.984 4.320 0.001 0.000 0.260 126 K C -0.904 175.696 176.600 -0.000 0.000 1.049 126 K CA -0.683 55.635 56.287 0.051 0.000 0.890 126 K CB 1.195 33.679 32.500 -0.026 0.000 1.430 126 K HN -0.030 nan 8.250 nan 0.000 0.459 127 A N 0.974 123.714 122.820 -0.133 0.000 2.483 127 A HA 0.067 4.388 4.320 0.001 0.000 0.238 127 A C -0.266 177.237 177.584 -0.135 0.000 1.070 127 A CA 0.068 52.017 52.037 -0.147 0.000 0.770 127 A CB -0.067 18.813 19.000 -0.199 0.000 1.008 127 A HN 0.695 nan 8.150 nan 0.000 0.497 128 D N 0.879 121.194 120.400 -0.142 0.000 2.348 128 D HA 0.145 4.786 4.640 0.001 0.000 0.253 128 D C 0.155 176.159 176.300 -0.494 0.000 1.161 128 D CA -0.088 53.815 54.000 -0.163 0.000 0.876 128 D CB 1.014 41.834 40.800 0.033 0.000 1.160 128 D HN 0.532 nan 8.370 nan 0.000 0.459 129 D N 2.537 122.761 120.400 -0.294 0.000 2.340 129 D HA -0.095 4.546 4.640 0.001 0.000 0.217 129 D C 0.103 176.370 176.300 -0.055 0.000 1.081 129 D CA -0.246 53.604 54.000 -0.250 0.000 0.842 129 D CB -0.520 40.219 40.800 -0.101 0.000 0.934 129 D HN 0.404 nan 8.370 nan 0.000 0.511 130 Y N -0.419 120.003 120.300 0.204 0.000 4.490 130 Y HA -0.128 4.422 4.550 0.001 0.000 0.233 130 Y C 1.713 177.701 175.900 0.146 0.000 1.101 130 Y CA 0.427 58.624 58.100 0.161 0.000 2.010 130 Y CB -2.119 36.431 38.460 0.151 0.000 1.622 130 Y HN 0.365 nan 8.280 nan 0.000 0.675 131 G N -0.545 108.460 108.800 0.341 0.000 2.153 131 G HA2 -0.380 3.581 3.960 0.001 0.000 0.252 131 G HA3 -0.380 3.581 3.960 0.001 0.000 0.252 131 G C 0.898 175.881 174.900 0.138 0.000 0.994 131 G CA 0.620 45.854 45.100 0.224 0.000 0.698 131 G HN 0.547 nan 8.290 nan 0.000 0.521 132 K N -0.011 120.474 120.400 0.142 0.000 2.358 132 K HA 0.281 4.602 4.320 0.001 0.000 0.197 132 K C 1.649 178.297 176.600 0.080 0.000 1.025 132 K CA 0.615 56.967 56.287 0.109 0.000 1.104 132 K CB 0.564 33.145 32.500 0.137 0.000 0.855 132 K HN 0.520 nan 8.250 nan 0.000 0.531 133 S N 0.562 116.309 115.700 0.077 0.000 2.690 133 S HA 0.095 4.565 4.470 0.001 0.000 0.285 133 S C 0.607 175.250 174.600 0.070 0.000 1.135 133 S CA -0.554 57.686 58.200 0.066 0.000 1.020 133 S CB 0.944 64.180 63.200 0.061 0.000 1.159 133 S HN 0.163 nan 8.310 nan 0.000 0.534 134 D N -1.281 119.162 120.400 0.071 0.000 2.389 134 D HA 0.004 4.644 4.640 0.001 0.000 0.206 134 D C 0.579 176.916 176.300 0.061 0.000 1.055 134 D CA -0.078 53.954 54.000 0.054 0.000 0.856 134 D CB -0.639 40.184 40.800 0.038 0.000 0.957 134 D HN 0.694 nan 8.370 nan 0.000 0.509 135 H N 2.622 121.691 119.070 -0.002 0.000 2.897 135 H HA 0.026 4.583 4.556 0.001 0.000 0.347 135 H C -1.464 173.858 175.328 -0.011 0.000 1.068 135 H CA -0.691 55.352 56.048 -0.009 0.000 1.426 135 H CB 1.711 31.465 29.762 -0.015 0.000 1.410 135 H HN -0.217 nan 8.280 nan 0.000 0.597 136 P HA -0.111 nan 4.420 nan 0.000 0.219 136 P C 0.645 177.963 177.300 0.029 0.000 1.146 136 P CA 1.162 64.182 63.100 -0.133 0.000 0.808 136 P CB 0.339 31.914 31.700 -0.209 0.000 0.779 137 D N -1.421 119.113 120.400 0.223 0.000 2.349 137 D HA -0.022 4.619 4.640 0.001 0.000 0.224 137 D C 1.877 178.218 176.300 0.069 0.000 1.029 137 D CA 0.480 54.570 54.000 0.151 0.000 0.879 137 D CB -0.198 40.698 40.800 0.160 0.000 0.906 137 D HN 0.111 nan 8.370 nan 0.000 0.528 138 S N 0.747 116.520 115.700 0.122 0.000 2.359 138 S HA -0.148 4.323 4.470 0.001 0.000 0.224 138 S C 1.754 176.387 174.600 0.055 0.000 1.035 138 S CA 0.934 59.169 58.200 0.058 0.000 1.018 138 S CB 0.108 63.363 63.200 0.092 0.000 0.876 138 S HN 0.104 nan 8.310 nan 0.000 0.448 139 R N 0.673 121.213 120.500 0.066 0.000 2.313 139 R HA 0.182 4.523 4.340 0.001 0.000 0.199 139 R C 1.599 177.957 176.300 0.096 0.000 0.958 139 R CA 0.364 56.515 56.100 0.086 0.000 1.047 139 R CB -0.059 30.276 30.300 0.058 0.000 0.955 139 R HN 0.537 nan 8.270 nan 0.000 0.481 140 K N -0.877 119.542 120.400 0.032 0.000 2.286 140 K HA 0.064 4.385 4.320 0.001 0.000 0.203 140 K C 1.498 177.978 176.600 -0.200 0.000 1.078 140 K CA 1.266 57.562 56.287 0.014 0.000 0.957 140 K CB 0.496 32.968 32.500 -0.047 0.000 1.018 140 K HN 0.105 nan 8.250 nan 0.000 0.484 141 T N -3.413 110.896 114.554 -0.408 0.000 3.016 141 T HA 0.242 4.593 4.350 0.001 0.000 0.271 141 T C 1.307 175.529 174.700 -0.796 0.000 0.968 141 T CA 0.496 62.195 62.100 -0.669 0.000 0.891 141 T CB 0.966 69.589 68.868 -0.407 0.000 1.149 141 T HN 0.314 nan 8.240 nan 0.000 0.524 142 G N 2.787 111.162 108.800 -0.708 0.000 2.162 142 G HA2 -0.384 3.577 3.960 0.001 0.000 0.260 142 G HA3 -0.384 3.577 3.960 0.001 0.000 0.260 142 G C 0.267 175.032 174.900 -0.226 0.000 0.976 142 G CA 0.452 45.335 45.100 -0.362 0.000 0.655 142 G HN 1.028 nan 8.290 nan 0.000 0.533 143 N N -1.613 116.930 118.700 -0.262 0.000 2.727 143 N HA -0.201 4.540 4.740 0.001 0.000 0.249 143 N C 1.253 176.614 175.510 -0.248 0.000 1.048 143 N CA 0.886 53.729 53.050 -0.345 0.000 0.714 143 N CB -1.096 37.066 38.487 -0.541 0.000 0.959 143 N HN 1.519 nan 8.380 nan 0.000 0.544 144 A N 0.347 123.049 122.820 -0.196 0.000 2.218 144 A HA 0.484 4.805 4.320 0.001 0.000 0.209 144 A C 1.434 178.997 177.584 -0.034 0.000 1.168 144 A CA 1.605 53.566 52.037 -0.128 0.000 0.804 144 A CB -0.037 18.869 19.000 -0.156 0.000 0.834 144 A HN 1.285 nan 8.150 nan 0.000 0.482 145 G N -1.392 107.386 108.800 -0.037 0.000 2.584 145 G HA2 0.212 4.173 3.960 0.001 0.000 0.229 145 G HA3 0.212 4.173 3.960 0.001 0.000 0.229 145 G C 0.564 175.563 174.900 0.165 0.000 1.320 145 G CA -0.275 44.852 45.100 0.046 0.000 0.891 145 G HN 1.401 nan 8.290 nan 0.000 0.573 146 G N -0.618 108.269 108.800 0.145 0.000 2.684 146 G HA2 0.515 4.476 3.960 0.001 0.000 0.255 146 G HA3 0.515 4.476 3.960 0.001 0.000 0.255 146 G C 0.129 175.138 174.900 0.182 0.000 1.219 146 G CA -0.146 45.041 45.100 0.145 0.000 0.901 146 G HN 0.713 nan 8.290 nan 0.000 0.548 147 R N -0.033 120.512 120.500 0.074 0.000 2.288 147 R HA 0.282 4.622 4.340 0.001 0.000 0.326 147 R C 1.013 177.271 176.300 -0.070 0.000 0.959 147 R CA -0.554 55.509 56.100 -0.061 0.000 0.834 147 R CB 1.732 31.973 30.300 -0.097 0.000 1.157 147 R HN 0.382 nan 8.270 nan 0.000 0.470 148 V N -0.447 119.414 119.914 -0.089 0.000 2.992 148 V HA 0.436 4.556 4.120 0.001 0.000 0.250 148 V C 0.589 176.637 176.094 -0.077 0.000 1.090 148 V CA 0.797 63.055 62.300 -0.071 0.000 1.101 148 V CB 0.142 31.916 31.823 -0.083 0.000 0.743 148 V HN 0.653 nan 8.190 nan 0.000 0.468 149 A N -0.575 122.189 122.820 -0.094 0.000 2.608 149 A HA 0.793 5.114 4.320 0.001 0.000 0.292 149 A C -0.753 176.776 177.584 -0.093 0.000 1.066 149 A CA -0.013 51.983 52.037 -0.069 0.000 0.676 149 A CB 1.283 20.263 19.000 -0.033 0.000 1.277 149 A HN 1.314 nan 8.150 nan 0.000 0.413 150 c N -0.711 117.845 118.600 -0.073 0.000 3.173 150 c HA 1.045 5.616 4.570 0.001 0.000 0.310 150 c C 0.134 174.200 174.090 -0.040 0.000 1.306 150 c CA -0.171 56.106 56.329 -0.087 0.000 1.426 150 c CB 1.207 43.637 42.510 -0.133 0.000 1.800 150 c HN 2.208 nan 8.230 nan 0.000 0.470 151 G N 0.328 109.111 108.800 -0.030 0.000 2.719 151 G HA2 0.618 4.579 3.960 0.001 0.000 0.298 151 G HA3 0.618 4.579 3.960 0.001 0.000 0.298 151 G C -1.225 173.664 174.900 -0.017 0.000 1.411 151 G CA -0.537 44.559 45.100 -0.006 0.000 0.991 151 G HN 1.113 nan 8.290 nan 0.000 0.509 152 V N 2.078 121.979 119.914 -0.021 0.000 2.637 152 V HA 0.151 4.272 4.120 0.001 0.000 0.296 152 V C 0.678 176.755 176.094 -0.028 0.000 1.046 152 V CA -0.054 62.224 62.300 -0.037 0.000 1.066 152 V CB 1.026 32.826 31.823 -0.037 0.000 0.968 152 V HN 0.537 nan 8.190 nan 0.000 0.483 153 I N 4.625 125.152 120.570 -0.072 0.000 2.363 153 I HA 0.366 4.537 4.170 0.001 0.000 0.292 153 I C 1.027 177.097 176.117 -0.078 0.000 1.075 153 I CA 0.540 61.784 61.300 -0.092 0.000 1.333 153 I CB 0.372 38.210 38.000 -0.269 0.000 1.415 153 I HN 0.751 nan 8.210 nan 0.000 0.502 154 G N 6.470 115.258 108.800 -0.019 0.000 2.471 154 G HA2 0.652 4.612 3.960 0.001 0.000 0.332 154 G HA3 0.652 4.612 3.960 0.001 0.000 0.332 154 G C -0.362 174.538 174.900 -0.000 0.000 1.176 154 G CA -0.824 44.267 45.100 -0.014 0.000 0.949 154 G HN 0.478 nan 8.290 nan 0.000 0.488 155 I N 0.828 121.396 120.570 -0.002 0.000 2.517 155 I HA 0.088 4.259 4.170 0.001 0.000 0.285 155 I C 0.318 176.450 176.117 0.025 0.000 1.106 155 I CA -0.087 61.219 61.300 0.009 0.000 1.402 155 I CB 0.859 38.861 38.000 0.004 0.000 1.399 155 I HN 0.234 nan 8.210 nan 0.000 0.535 156 L N 0.000 121.248 121.223 0.041 0.000 2.949 156 L HA 0.000 4.341 4.340 0.001 0.000 0.249 156 L CA 0.000 54.867 54.840 0.045 0.000 0.813 156 L CB 0.000 42.097 42.059 0.064 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502