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 1to4_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -3 G C 0.000 174.903 174.900 0.006 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -2 S N 0.468 116.172 115.700 0.007 0.000 2.593 -2 S HA 0.349 4.817 4.470 -0.003 0.000 0.269 -2 S C 0.636 175.242 174.600 0.010 0.000 1.334 -2 S CA -0.571 57.634 58.200 0.008 0.000 1.015 -2 S CB 0.515 63.721 63.200 0.010 0.000 0.912 -2 S HN 0.544 nan 8.310 nan 0.000 0.541 2 K N 0.908 121.345 120.400 0.062 0.000 2.498 2 K HA 0.867 5.185 4.320 -0.003 0.000 0.254 2 K C -1.348 175.317 176.600 0.108 0.000 0.933 2 K CA -0.414 55.929 56.287 0.093 0.000 0.806 2 K CB 3.277 35.818 32.500 0.068 0.000 1.301 2 K HN 0.117 nan 8.250 nan 0.000 0.432 3 A N 1.134 124.068 122.820 0.189 0.000 2.594 3 A HA 0.822 5.140 4.320 -0.003 0.000 0.291 3 A C -1.768 176.011 177.584 0.325 0.000 1.105 3 A CA -0.727 51.435 52.037 0.207 0.000 0.694 3 A CB 2.081 21.150 19.000 0.114 0.000 1.291 3 A HN 0.395 nan 8.150 nan 0.000 0.410 4 V N -0.379 119.690 119.914 0.257 0.000 2.971 4 V HA 0.711 4.829 4.120 -0.003 0.000 0.309 4 V C -1.445 174.775 176.094 0.210 0.000 1.130 4 V CA -0.312 62.118 62.300 0.216 0.000 0.964 4 V CB 1.729 33.615 31.823 0.104 0.000 1.029 4 V HN 1.770 nan 8.190 nan 0.000 0.427 5 C N 6.118 125.529 119.300 0.184 0.000 2.505 5 C HA 0.741 5.199 4.460 -0.003 0.000 0.342 5 C C -0.786 174.242 174.990 0.064 0.000 1.121 5 C CA -0.353 58.759 59.018 0.157 0.000 1.306 5 C CB 0.546 28.450 27.740 0.274 0.000 1.897 5 C HN 0.826 nan 8.230 nan 0.000 0.446 6 V N 8.101 128.039 119.914 0.041 0.000 2.364 6 V HA 0.399 4.518 4.120 -0.003 0.000 0.272 6 V C 0.264 176.371 176.094 0.022 0.000 1.036 6 V CA 0.147 62.450 62.300 0.005 0.000 0.880 6 V CB 1.172 32.996 31.823 0.003 0.000 0.991 6 V HN 0.893 nan 8.190 nan 0.000 0.460 7 M N 5.557 125.166 119.600 0.014 0.000 2.180 7 M HA 0.585 5.064 4.480 -0.003 0.000 0.350 7 M C 0.054 176.382 176.300 0.046 0.000 1.125 7 M CA -0.125 55.213 55.300 0.063 0.000 1.031 7 M CB 1.902 34.601 32.600 0.164 0.000 1.623 7 M HN 0.815 nan 8.290 nan 0.000 0.451 8 T N -0.113 114.462 114.554 0.035 0.000 2.812 8 T HA 1.001 5.349 4.350 -0.003 0.000 0.294 8 T C -0.305 174.400 174.700 0.008 0.000 1.159 8 T CA -0.557 61.554 62.100 0.019 0.000 1.008 8 T CB 2.293 71.166 68.868 0.009 0.000 1.289 8 T HN 0.887 nan 8.240 nan 0.000 0.514 9 G N -0.425 108.375 108.800 0.001 0.000 2.428 9 G HA2 0.486 4.444 3.960 -0.003 0.000 0.305 9 G HA3 0.486 4.444 3.960 -0.003 0.000 0.305 9 G C -0.123 174.772 174.900 -0.007 0.000 1.260 9 G CA 0.028 45.123 45.100 -0.008 0.000 0.853 9 G HN 1.388 nan 8.290 nan 0.000 0.480 10 T N -2.674 111.874 114.554 -0.010 0.000 3.215 10 T HA 0.552 4.901 4.350 -0.003 0.000 0.271 10 T C 1.072 175.767 174.700 -0.009 0.000 1.012 10 T CA 1.133 63.229 62.100 -0.007 0.000 0.899 10 T CB 0.847 69.712 68.868 -0.005 0.000 1.089 10 T HN 1.404 nan 8.240 nan 0.000 0.552 11 A N 0.418 123.231 122.820 -0.013 0.000 2.535 11 A HA 0.741 5.059 4.320 -0.003 0.000 0.273 11 A C 1.807 179.380 177.584 -0.018 0.000 1.267 11 A CA 0.049 52.077 52.037 -0.015 0.000 0.940 11 A CB -0.762 18.225 19.000 -0.021 0.000 1.101 11 A HN 1.249 nan 8.150 nan 0.000 0.521 12 G N -1.222 107.569 108.800 -0.014 0.000 2.162 12 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.260 12 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.260 12 G C 0.170 175.061 174.900 -0.016 0.000 0.976 12 G CA 0.353 45.445 45.100 -0.012 0.000 0.655 12 G HN 0.879 nan 8.290 nan 0.000 0.533 13 V N 1.338 121.240 119.914 -0.020 0.000 2.483 13 V HA 0.746 4.865 4.120 -0.003 0.000 0.295 13 V C 0.378 176.486 176.094 0.025 0.000 1.035 13 V CA 0.238 62.528 62.300 -0.016 0.000 0.896 13 V CB 1.725 33.507 31.823 -0.069 0.000 0.986 13 V HN 0.701 nan 8.190 nan 0.000 0.447 14 K N 2.888 123.326 120.400 0.062 0.000 2.536 14 K HA 0.932 5.250 4.320 -0.003 0.000 0.269 14 K C -0.498 176.142 176.600 0.066 0.000 0.965 14 K CA -0.741 55.581 56.287 0.059 0.000 0.860 14 K CB 2.705 35.210 32.500 0.007 0.000 1.423 14 K HN 0.893 nan 8.250 nan 0.000 0.438 15 G N 0.121 108.881 108.800 -0.065 0.000 2.546 15 G HA2 0.531 4.489 3.960 -0.003 0.000 0.297 15 G HA3 0.531 4.489 3.960 -0.003 0.000 0.297 15 G C -1.886 172.785 174.900 -0.381 0.000 1.376 15 G CA -0.698 44.149 45.100 -0.423 0.000 0.786 15 G HN 0.432 nan 8.290 nan 0.000 0.481 16 V N -0.353 119.251 119.914 -0.518 0.000 2.733 16 V HA 0.655 4.773 4.120 -0.003 0.000 0.306 16 V C -0.549 175.331 176.094 -0.356 0.000 1.084 16 V CA -0.660 61.459 62.300 -0.301 0.000 0.905 16 V CB 1.765 33.484 31.823 -0.174 0.000 1.010 16 V HN 0.749 nan 8.190 nan 0.000 0.424 17 V N 4.076 123.860 119.914 -0.215 0.000 2.555 17 V HA 0.603 4.721 4.120 -0.003 0.000 0.302 17 V C -0.279 175.661 176.094 -0.258 0.000 1.038 17 V CA -0.912 61.230 62.300 -0.263 0.000 0.887 17 V CB 1.995 33.714 31.823 -0.173 0.000 0.991 17 V HN 0.823 nan 8.190 nan 0.000 0.434 18 K N 3.465 123.674 120.400 -0.318 0.000 2.316 18 K HA 0.743 5.061 4.320 -0.003 0.000 0.251 18 K C -1.726 174.679 176.600 -0.325 0.000 0.934 18 K CA -0.460 55.724 56.287 -0.172 0.000 0.802 18 K CB 2.420 34.918 32.500 -0.002 0.000 1.171 18 K HN 0.488 nan 8.250 nan 0.000 0.426 19 F N 0.324 120.342 119.950 0.113 0.000 2.551 19 F HA 0.365 4.890 4.527 -0.005 0.000 0.316 19 F C 0.337 176.194 175.800 0.095 0.000 1.089 19 F CA -0.781 57.294 58.000 0.125 0.000 0.915 19 F CB 2.335 41.397 39.000 0.103 0.000 1.186 19 F HN 0.426 nan 8.300 nan 0.000 0.456 20 T N -0.077 114.650 114.554 0.288 0.000 2.893 20 T HA 0.627 4.975 4.350 -0.003 0.000 0.293 20 T C -1.253 173.540 174.700 0.154 0.000 1.027 20 T CA -0.799 61.394 62.100 0.155 0.000 0.988 20 T CB 2.175 71.069 68.868 0.043 0.000 1.043 20 T HN 0.722 nan 8.240 nan 0.000 0.461 21 Q N 1.144 121.002 119.800 0.097 0.000 2.263 21 Q HA 0.303 4.641 4.340 -0.003 0.000 0.266 21 Q C 0.142 176.168 176.000 0.044 0.000 1.002 21 Q CA -0.513 55.346 55.803 0.093 0.000 0.790 21 Q CB 2.002 30.799 28.738 0.099 0.000 1.272 21 Q HN 0.872 nan 8.270 nan 0.000 0.435 22 E N 0.969 121.187 120.200 0.030 0.000 2.112 22 E HA -0.025 4.323 4.350 -0.003 0.000 0.190 22 E C 0.326 176.938 176.600 0.020 0.000 0.979 22 E CA 1.312 57.719 56.400 0.011 0.000 0.814 22 E CB 0.439 30.138 29.700 -0.001 0.000 0.762 22 E HN 0.716 nan 8.360 nan 0.000 0.460 23 T N -2.271 112.303 114.554 0.032 0.000 2.916 23 T HA 0.184 4.532 4.350 -0.003 0.000 0.292 23 T C 0.395 175.112 174.700 0.029 0.000 1.064 23 T CA -0.766 61.350 62.100 0.027 0.000 1.011 23 T CB 1.998 70.881 68.868 0.025 0.000 1.152 23 T HN -0.254 nan 8.240 nan 0.000 0.510 24 D N 1.064 121.476 120.400 0.020 0.000 2.133 24 D HA -0.185 4.453 4.640 -0.003 0.000 0.192 24 D C 1.341 177.653 176.300 0.020 0.000 1.001 24 D CA 2.193 56.203 54.000 0.017 0.000 0.844 24 D CB 0.035 40.839 40.800 0.008 0.000 0.944 24 D HN 0.735 nan 8.370 nan 0.000 0.447 25 N N -0.947 117.765 118.700 0.019 0.000 2.238 25 N HA 0.174 4.912 4.740 -0.003 0.000 0.235 25 N C 0.474 176.007 175.510 0.038 0.000 1.209 25 N CA -0.109 52.952 53.050 0.019 0.000 0.879 25 N CB 0.023 38.507 38.487 -0.005 0.000 1.136 25 N HN 0.075 nan 8.380 nan 0.000 0.517 26 G N 1.160 109.990 108.800 0.050 0.000 2.588 26 G HA2 0.418 4.376 3.960 -0.003 0.000 0.281 26 G HA3 0.418 4.376 3.960 -0.003 0.000 0.281 26 G C -2.506 172.450 174.900 0.094 0.000 1.236 26 G CA -1.086 44.053 45.100 0.066 0.000 0.969 26 G HN 0.094 nan 8.290 nan 0.000 0.504 27 P HA 0.182 nan 4.420 nan 0.000 0.269 27 P C -0.575 176.850 177.300 0.209 0.000 1.215 27 P CA -0.164 63.017 63.100 0.135 0.000 0.780 27 P CB 1.153 32.922 31.700 0.115 0.000 0.898 28 V N 3.163 123.203 119.914 0.211 0.000 2.417 28 V HA 0.207 4.325 4.120 -0.003 0.000 0.291 28 V C 0.060 176.350 176.094 0.327 0.000 1.024 28 V CA -0.544 61.930 62.300 0.290 0.000 0.861 28 V CB 0.586 32.564 31.823 0.259 0.000 0.985 28 V HN 0.515 nan 8.190 nan 0.000 0.436 29 H N 2.596 121.767 119.070 0.169 0.000 2.580 29 H HA 0.589 5.143 4.556 -0.004 0.000 0.322 29 H C -0.301 175.134 175.328 0.180 0.000 1.082 29 H CA -0.291 55.846 56.048 0.148 0.000 1.383 29 H CB 1.453 31.274 29.762 0.100 0.000 1.450 29 H HN 0.401 nan 8.280 nan 0.000 0.505 30 V N 3.615 123.679 119.914 0.249 0.000 2.495 30 V HA 0.239 4.357 4.120 -0.003 0.000 0.298 30 V C -0.600 175.617 176.094 0.204 0.000 1.031 30 V CA -0.721 61.682 62.300 0.172 0.000 0.871 30 V CB 1.296 33.314 31.823 0.324 0.000 0.988 30 V HN 0.835 nan 8.190 nan 0.000 0.432 31 H N 3.061 122.124 119.070 -0.011 0.000 2.689 31 H HA 0.816 5.370 4.556 -0.003 0.000 0.346 31 H C -0.569 174.729 175.328 -0.050 0.000 1.037 31 H CA 0.184 56.245 56.048 0.021 0.000 1.234 31 H CB 1.634 31.390 29.762 -0.011 0.000 1.572 31 H HN 0.948 nan 8.280 nan 0.000 0.524 32 A N 4.260 126.786 122.820 -0.489 0.000 2.435 32 A HA 0.639 4.957 4.320 -0.003 0.000 0.304 32 A C -1.149 176.063 177.584 -0.619 0.000 1.064 32 A CA -0.824 50.898 52.037 -0.525 0.000 0.727 32 A CB 1.602 20.359 19.000 -0.405 0.000 1.284 32 A HN 0.793 nan 8.150 nan 0.000 0.415 33 E N 0.378 120.164 120.200 -0.690 0.000 2.256 33 E HA 0.637 4.985 4.350 -0.003 0.000 0.268 33 E C -1.822 174.363 176.600 -0.691 0.000 0.877 33 E CA -0.180 55.938 56.400 -0.471 0.000 0.757 33 E CB 2.168 31.709 29.700 -0.264 0.000 1.183 33 E HN 0.495 nan 8.360 nan 0.000 0.418 34 F N 0.582 120.433 119.950 -0.164 0.000 2.613 34 F HA 0.515 5.036 4.527 -0.010 0.000 0.314 34 F C 0.106 175.837 175.800 -0.116 0.000 1.075 34 F CA -0.686 57.221 58.000 -0.156 0.000 0.945 34 F CB 2.200 41.072 39.000 -0.214 0.000 1.310 34 F HN 0.395 nan 8.300 nan 0.000 0.467 35 S N -0.631 115.133 115.700 0.107 0.000 2.595 35 S HA 0.709 5.178 4.470 -0.003 0.000 0.281 35 S C 0.096 174.705 174.600 0.014 0.000 1.117 35 S CA -0.319 57.903 58.200 0.036 0.000 0.873 35 S CB 1.617 64.822 63.200 0.008 0.000 1.108 35 S HN 1.786 nan 8.310 nan 0.000 0.477 36 G N 0.233 109.028 108.800 -0.009 0.000 2.159 36 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.256 36 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.256 36 G C -0.187 174.678 174.900 -0.058 0.000 0.977 36 G CA 0.277 45.362 45.100 -0.025 0.000 0.652 36 G HN 0.814 nan 8.290 nan 0.000 0.531 37 L N 0.232 121.400 121.223 -0.091 0.000 2.418 37 L HA 0.436 4.775 4.340 -0.003 0.000 0.265 37 L C 1.079 177.926 176.870 -0.037 0.000 1.143 37 L CA -0.718 54.018 54.840 -0.173 0.000 0.809 37 L CB 1.047 42.902 42.059 -0.341 0.000 1.124 37 L HN 0.168 nan 8.230 nan 0.000 0.456 38 K N 1.984 122.411 120.400 0.044 0.000 2.326 38 K HA 0.368 4.686 4.320 -0.003 0.000 0.275 38 K C -0.169 176.546 176.600 0.191 0.000 1.018 38 K CA -0.546 55.813 56.287 0.120 0.000 0.962 38 K CB 1.005 33.590 32.500 0.140 0.000 0.953 38 K HN 0.674 nan 8.250 nan 0.000 0.475 39 A N 2.893 125.770 122.820 0.096 0.000 2.565 39 A HA 0.428 4.746 4.320 -0.003 0.000 0.237 39 A C 0.642 178.262 177.584 0.060 0.000 1.053 39 A CA 0.913 52.995 52.037 0.076 0.000 0.755 39 A CB -0.606 18.416 19.000 0.037 0.000 0.980 39 A HN 1.061 nan 8.150 nan 0.000 0.506 40 G N 1.602 110.430 108.800 0.047 0.000 2.331 40 G HA2 0.075 4.033 3.960 -0.003 0.000 0.479 40 G HA3 0.075 4.033 3.960 -0.003 0.000 0.479 40 G C -0.754 174.105 174.900 -0.069 0.000 1.262 40 G CA -0.476 44.603 45.100 -0.034 0.000 1.029 40 G HN 0.842 nan 8.290 nan 0.000 0.487 41 K N 0.554 120.853 120.400 -0.168 0.000 2.143 41 K HA 0.589 4.907 4.320 -0.003 0.000 0.272 41 K C -0.764 175.602 176.600 -0.390 0.000 1.001 41 K CA -0.598 55.603 56.287 -0.142 0.000 0.915 41 K CB 0.956 33.423 32.500 -0.054 0.000 1.047 41 K HN 0.549 nan 8.250 nan 0.000 0.458 42 H N 0.360 119.405 119.070 -0.042 0.000 2.689 42 H HA 0.150 4.707 4.556 0.002 0.000 0.346 42 H C 0.039 175.352 175.328 -0.026 0.000 1.037 42 H CA -0.869 55.148 56.048 -0.051 0.000 1.234 42 H CB 1.870 31.537 29.762 -0.158 0.000 1.572 42 H HN 0.878 nan 8.280 nan 0.000 0.524 43 G N 1.826 110.707 108.800 0.135 0.000 2.414 43 G HA2 0.151 4.110 3.960 -0.003 0.000 0.236 43 G HA3 0.151 4.110 3.960 -0.003 0.000 0.236 43 G C -0.923 173.963 174.900 -0.023 0.000 1.293 43 G CA 0.190 45.326 45.100 0.060 0.000 0.869 43 G HN 0.382 nan 8.290 nan 0.000 0.556 44 F N 2.726 122.323 119.950 -0.589 0.000 2.671 44 F HA 0.531 5.055 4.527 -0.005 0.000 0.332 44 F C -0.573 174.886 175.800 -0.568 0.000 1.189 44 F CA -1.136 56.569 58.000 -0.492 0.000 0.988 44 F CB 1.102 39.874 39.000 -0.379 0.000 1.258 44 F HN 0.655 nan 8.300 nan 0.000 0.471 45 H N 2.533 121.532 119.070 -0.119 0.000 2.985 45 H HA 0.671 5.225 4.556 -0.002 0.000 0.360 45 H C -1.307 173.928 175.328 -0.156 0.000 1.221 45 H CA -1.382 54.523 56.048 -0.238 0.000 1.121 45 H CB 1.804 31.324 29.762 -0.403 0.000 1.854 45 H HN 0.231 nan 8.280 nan 0.000 0.551 46 V N 2.431 122.335 119.914 -0.016 0.000 2.406 46 V HA 0.118 4.236 4.120 -0.003 0.000 0.272 46 V C 0.158 176.291 176.094 0.065 0.000 1.043 46 V CA -0.340 61.974 62.300 0.023 0.000 0.915 46 V CB 0.069 31.898 31.823 0.009 0.000 0.988 46 V HN 0.684 nan 8.190 nan 0.000 0.466 47 H N 3.448 122.505 119.070 -0.022 0.000 2.483 47 H HA 0.195 4.752 4.556 0.000 0.000 0.338 47 H C 0.941 176.194 175.328 -0.126 0.000 1.152 47 H CA -0.236 55.803 56.048 -0.014 0.000 1.264 47 H CB 2.001 31.781 29.762 0.031 0.000 1.510 47 H HN 0.839 nan 8.280 nan 0.000 0.530 48 E N 2.263 122.367 120.200 -0.162 0.000 2.077 48 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 48 E C -0.336 176.020 176.600 -0.407 0.000 0.989 48 E CA 1.147 57.315 56.400 -0.386 0.000 0.800 48 E CB 0.082 29.399 29.700 -0.637 0.000 0.746 48 E HN 0.299 nan 8.360 nan 0.000 0.452 49 F N 0.290 120.261 119.950 0.035 0.000 2.443 49 F HA 0.469 4.993 4.527 -0.005 0.000 0.335 49 F C 1.178 176.974 175.800 -0.007 0.000 1.104 49 F CA -0.975 57.026 58.000 0.002 0.000 1.013 49 F CB 1.847 40.859 39.000 0.020 0.000 1.136 49 F HN -0.081 nan 8.300 nan 0.000 0.470 50 G N 0.981 109.880 108.800 0.164 0.000 3.530 50 G HA2 0.016 3.974 3.960 -0.003 0.000 0.269 50 G HA3 0.016 3.974 3.960 -0.003 0.000 0.269 50 G C -0.750 174.198 174.900 0.080 0.000 1.314 50 G CA -0.074 45.072 45.100 0.077 0.000 1.441 50 G HN 0.512 nan 8.290 nan 0.000 0.595 51 D N 0.610 121.082 120.400 0.120 0.000 2.349 51 D HA 0.296 4.934 4.640 -0.003 0.000 0.232 51 D C 0.933 177.271 176.300 0.063 0.000 1.071 51 D CA -0.460 53.584 54.000 0.074 0.000 0.832 51 D CB 1.368 42.206 40.800 0.064 0.000 1.086 51 D HN 0.059 nan 8.370 nan 0.000 0.504 52 T N -0.404 114.170 114.554 0.035 0.000 3.266 52 T HA 0.063 4.411 4.350 -0.003 0.000 0.278 52 T C 1.363 176.072 174.700 0.014 0.000 1.010 52 T CA 0.014 62.127 62.100 0.023 0.000 0.909 52 T CB -0.206 68.672 68.868 0.016 0.000 1.122 52 T HN 0.296 nan 8.240 nan 0.000 0.536 53 T N -0.919 113.642 114.554 0.012 0.000 2.962 53 T HA -0.001 4.348 4.350 -0.003 0.000 0.270 53 T C 0.988 175.691 174.700 0.005 0.000 1.088 53 T CA 0.806 62.908 62.100 0.005 0.000 1.127 53 T CB -0.402 68.465 68.868 -0.002 0.000 0.883 53 T HN 0.404 nan 8.240 nan 0.000 0.493 54 N N 1.107 119.814 118.700 0.011 0.000 2.886 54 N HA 0.428 5.166 4.740 -0.003 0.000 0.285 54 N C 0.852 176.369 175.510 0.011 0.000 1.706 54 N CA 0.500 53.556 53.050 0.011 0.000 0.904 54 N CB 0.195 38.691 38.487 0.015 0.000 1.224 54 N HN 0.497 nan 8.380 nan 0.000 0.488 55 G N 0.984 109.787 108.800 0.005 0.000 2.611 55 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.301 55 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.301 55 G C 0.820 175.717 174.900 -0.005 0.000 1.233 55 G CA 0.483 45.582 45.100 -0.001 0.000 0.993 55 G HN 0.533 nan 8.290 nan 0.000 0.553 56 c N 0.393 118.983 118.600 -0.018 0.000 2.926 56 c HA 0.386 4.954 4.570 -0.003 0.000 0.272 56 c C 2.878 176.957 174.090 -0.017 0.000 1.249 56 c CA 1.129 57.433 56.329 -0.041 0.000 1.691 56 c CB -0.882 41.570 42.510 -0.097 0.000 1.983 56 c HN 0.796 nan 8.230 nan 0.000 0.615 57 T N 1.866 116.429 114.554 0.014 0.000 2.788 57 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 57 T C 1.945 176.697 174.700 0.087 0.000 1.044 57 T CA 2.119 64.247 62.100 0.047 0.000 1.139 57 T CB -0.274 68.619 68.868 0.042 0.000 0.867 57 T HN 0.739 nan 8.240 nan 0.000 0.454 58 S N 1.518 117.266 115.700 0.080 0.000 2.547 58 S HA 0.174 4.642 4.470 -0.003 0.000 0.235 58 S C 2.121 176.854 174.600 0.221 0.000 0.980 58 S CA 0.517 58.787 58.200 0.117 0.000 0.941 58 S CB -0.382 62.855 63.200 0.062 0.000 0.763 58 S HN 0.495 nan 8.310 nan 0.000 0.532 59 A N 1.388 124.315 122.820 0.179 0.000 2.168 59 A HA 0.502 4.820 4.320 -0.003 0.000 0.215 59 A C 1.582 179.322 177.584 0.260 0.000 1.152 59 A CA 0.645 52.808 52.037 0.211 0.000 0.716 59 A CB -1.259 17.776 19.000 0.059 0.000 0.794 59 A HN 1.374 nan 8.150 nan 0.000 0.465 60 G N -1.508 107.474 108.800 0.304 0.000 2.593 60 G HA2 0.234 4.192 3.960 -0.003 0.000 0.237 60 G HA3 0.234 4.192 3.960 -0.003 0.000 0.237 60 G C 0.370 175.379 174.900 0.183 0.000 1.312 60 G CA -0.177 45.042 45.100 0.198 0.000 0.896 60 G HN 1.625 nan 8.290 nan 0.000 0.574 61 A N -1.210 121.600 122.820 -0.017 0.000 2.274 61 A HA 0.755 5.073 4.320 -0.003 0.000 0.297 61 A C 0.493 177.942 177.584 -0.224 0.000 1.191 61 A CA 0.163 52.152 52.037 -0.079 0.000 0.889 61 A CB 0.146 19.045 19.000 -0.169 0.000 1.294 61 A HN 0.983 nan 8.150 nan 0.000 0.506 62 H N -0.838 117.895 119.070 -0.562 0.000 2.928 62 H HA 0.085 4.639 4.556 -0.003 0.000 0.338 62 H C -0.614 174.478 175.328 -0.393 0.000 1.047 62 H CA -0.158 55.530 56.048 -0.600 0.000 1.435 62 H CB 0.373 29.795 29.762 -0.566 0.000 1.428 62 H HN 0.493 nan 8.280 nan 0.000 0.590 63 F N 3.592 123.378 119.950 -0.273 0.000 2.571 63 F HA -0.034 4.492 4.527 -0.002 0.000 0.384 63 F C 0.253 175.920 175.800 -0.222 0.000 1.058 63 F CA -0.378 57.482 58.000 -0.234 0.000 1.200 63 F CB -0.019 38.878 39.000 -0.172 0.000 1.077 63 F HN 0.477 nan 8.300 nan 0.000 0.558 64 N N 7.989 126.353 118.700 -0.560 0.000 2.687 64 N HA 0.310 5.048 4.740 -0.003 0.000 0.275 64 N C -2.174 173.049 175.510 -0.478 0.000 1.789 64 N CA -1.619 51.132 53.050 -0.498 0.000 0.806 64 N CB 0.587 38.847 38.487 -0.378 0.000 1.256 64 N HN 0.257 nan 8.380 nan 0.000 0.500 65 P HA -0.053 nan 4.420 nan 0.000 0.223 65 P C 0.835 177.993 177.300 -0.236 0.000 1.151 65 P CA 1.073 63.922 63.100 -0.418 0.000 0.787 65 P CB 0.062 31.482 31.700 -0.467 0.000 0.788 66 T N -4.144 110.249 114.554 -0.269 0.000 3.129 66 T HA 0.102 4.450 4.350 -0.003 0.000 0.251 66 T C 0.719 175.370 174.700 -0.081 0.000 1.117 66 T CA -0.236 61.787 62.100 -0.128 0.000 1.034 66 T CB -0.671 68.125 68.868 -0.120 0.000 0.968 66 T HN -0.103 nan 8.240 nan 0.000 0.526 67 K N 1.477 121.823 120.400 -0.090 0.000 3.244 67 K HA -0.146 4.172 4.320 -0.003 0.000 0.270 67 K C -0.303 176.291 176.600 -0.010 0.000 1.016 67 K CA 0.574 56.835 56.287 -0.044 0.000 0.754 67 K CB -2.059 30.420 32.500 -0.036 0.000 1.326 67 K HN 0.700 nan 8.250 nan 0.000 0.465 68 Q N -0.070 119.742 119.800 0.021 0.000 2.333 68 Q HA 0.374 4.712 4.340 -0.003 0.000 0.266 68 Q C 0.099 176.117 176.000 0.029 0.000 1.053 68 Q CA -0.947 54.858 55.803 0.004 0.000 0.890 68 Q CB 1.482 30.193 28.738 -0.045 0.000 1.337 68 Q HN 0.183 nan 8.270 nan 0.000 0.474 69 E N 0.387 120.545 120.200 -0.070 0.000 2.345 69 E HA 0.067 4.415 4.350 -0.003 0.000 0.259 69 E C -0.733 175.590 176.600 -0.463 0.000 1.117 69 E CA -0.287 56.037 56.400 -0.127 0.000 0.913 69 E CB 0.557 30.211 29.700 -0.077 0.000 1.057 69 E HN 0.365 nan 8.360 nan 0.000 0.432 70 H N -0.497 118.171 119.070 -0.669 0.000 2.897 70 H HA 0.299 4.852 4.556 -0.003 0.000 0.347 70 H C -0.039 175.089 175.328 -0.334 0.000 1.068 70 H CA 1.145 56.740 56.048 -0.756 0.000 1.426 70 H CB 0.532 30.086 29.762 -0.346 0.000 1.410 70 H HN 0.504 nan 8.280 nan 0.000 0.597 71 G N 1.501 109.789 108.800 -0.854 0.000 2.682 71 G HA2 0.573 4.531 3.960 -0.003 0.000 0.303 71 G HA3 0.573 4.531 3.960 -0.003 0.000 0.303 71 G C -1.367 173.282 174.900 -0.418 0.000 1.341 71 G CA -0.432 44.391 45.100 -0.462 0.000 0.784 71 G HN 0.872 nan 8.290 nan 0.000 0.497 72 A N -0.167 122.547 122.820 -0.177 0.000 2.322 72 A HA 0.710 5.028 4.320 -0.003 0.000 0.269 72 A C -1.227 176.322 177.584 -0.059 0.000 1.094 72 A CA -1.065 50.927 52.037 -0.076 0.000 0.807 72 A CB 0.762 19.749 19.000 -0.022 0.000 1.047 72 A HN 0.302 nan 8.150 nan 0.000 0.487 73 P HA -0.159 nan 4.420 nan 0.000 0.217 73 P C 0.744 178.046 177.300 0.004 0.000 1.148 73 P CA 1.551 64.663 63.100 0.020 0.000 0.828 73 P CB 0.173 31.919 31.700 0.077 0.000 0.783 74 E N -1.089 119.111 120.200 0.000 0.000 2.427 74 E HA -0.034 4.314 4.350 -0.003 0.000 0.196 74 E C 0.117 176.707 176.600 -0.017 0.000 1.028 74 E CA 0.162 56.559 56.400 -0.005 0.000 0.864 74 E CB -0.233 29.466 29.700 -0.002 0.000 0.813 74 E HN 0.366 nan 8.360 nan 0.000 0.514 75 D N -0.126 120.254 120.400 -0.034 0.000 2.339 75 D HA 0.069 4.707 4.640 -0.003 0.000 0.245 75 D C 0.743 177.016 176.300 -0.046 0.000 1.115 75 D CA 0.021 53.994 54.000 -0.045 0.000 0.917 75 D CB 1.680 42.437 40.800 -0.071 0.000 1.192 75 D HN -0.178 nan 8.370 nan 0.000 0.428 76 S N 0.430 116.106 115.700 -0.039 0.000 2.387 76 S HA 0.011 4.479 4.470 -0.003 0.000 0.226 76 S C 1.171 175.741 174.600 -0.050 0.000 1.026 76 S CA 0.412 58.591 58.200 -0.035 0.000 0.972 76 S CB 0.068 63.253 63.200 -0.026 0.000 0.814 76 S HN 0.414 nan 8.310 nan 0.000 0.477 77 I N 3.457 123.988 120.570 -0.066 0.000 2.291 77 I HA 0.366 4.534 4.170 -0.003 0.000 0.290 77 I C 0.068 176.101 176.117 -0.141 0.000 1.050 77 I CA -0.321 60.926 61.300 -0.088 0.000 1.245 77 I CB 0.358 38.311 38.000 -0.079 0.000 1.405 77 I HN 0.250 nan 8.210 nan 0.000 0.478 78 R N 2.987 123.391 120.500 -0.161 0.000 2.712 78 R HA 0.475 4.813 4.340 -0.003 0.000 0.272 78 R C -1.364 174.825 176.300 -0.185 0.000 1.032 78 R CA -1.094 54.858 56.100 -0.246 0.000 0.874 78 R CB 1.084 31.272 30.300 -0.186 0.000 1.256 78 R HN 0.381 nan 8.270 nan 0.000 0.468 79 H N -0.131 118.862 119.070 -0.129 0.000 2.629 79 H HA 0.117 4.671 4.556 -0.003 0.000 0.357 79 H C 1.106 176.340 175.328 -0.157 0.000 1.121 79 H CA -0.564 55.406 56.048 -0.130 0.000 1.406 79 H CB 1.751 31.490 29.762 -0.039 0.000 1.456 79 H HN 0.296 nan 8.280 nan 0.000 0.579 80 V N 2.726 122.566 119.914 -0.123 0.000 2.380 80 V HA -0.236 3.882 4.120 -0.003 0.000 0.251 80 V C 2.285 178.375 176.094 -0.008 0.000 1.063 80 V CA 2.372 64.572 62.300 -0.167 0.000 1.055 80 V CB -0.694 30.866 31.823 -0.439 0.000 0.657 80 V HN 1.080 nan 8.190 nan 0.000 0.455 81 G N -0.697 108.126 108.800 0.038 0.000 2.848 81 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.208 81 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.208 81 G C 0.190 175.115 174.900 0.042 0.000 1.152 81 G CA -0.046 45.097 45.100 0.071 0.000 0.789 81 G HN 0.469 nan 8.290 nan 0.000 0.531 82 D N 0.643 121.083 120.400 0.066 0.000 2.344 82 D HA 0.224 4.862 4.640 -0.003 0.000 0.253 82 D C 0.881 177.244 176.300 0.106 0.000 1.255 82 D CA 0.043 54.103 54.000 0.101 0.000 0.894 82 D CB 1.416 42.179 40.800 -0.061 0.000 1.067 82 D HN 0.095 nan 8.370 nan 0.000 0.492 83 L N 1.633 122.936 121.223 0.133 0.000 2.910 83 L HA 0.263 4.601 4.340 -0.003 0.000 0.252 83 L C 1.458 178.503 176.870 0.291 0.000 1.195 83 L CA -0.323 54.614 54.840 0.163 0.000 1.003 83 L CB -0.070 41.995 42.059 0.010 0.000 1.328 83 L HN 0.581 nan 8.230 nan 0.000 0.540 84 G N 1.146 110.094 108.800 0.247 0.000 2.509 84 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.259 84 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.259 84 G C -0.234 174.813 174.900 0.245 0.000 1.169 84 G CA -0.387 44.865 45.100 0.253 0.000 0.953 84 G HN 0.306 nan 8.290 nan 0.000 0.563 85 N N -0.509 118.348 118.700 0.262 0.000 2.272 85 N HA 0.562 5.300 4.740 -0.003 0.000 0.305 85 N C -0.693 174.958 175.510 0.236 0.000 1.103 85 N CA -0.367 52.799 53.050 0.193 0.000 0.791 85 N CB 2.333 40.895 38.487 0.125 0.000 1.356 85 N HN 0.492 nan 8.380 nan 0.000 0.486 86 V N 1.754 121.711 119.914 0.072 0.000 2.439 86 V HA 0.313 4.431 4.120 -0.003 0.000 0.282 86 V C 0.080 176.212 176.094 0.063 0.000 1.039 86 V CA -0.680 61.627 62.300 0.011 0.000 0.913 86 V CB 1.698 33.278 31.823 -0.406 0.000 0.983 86 V HN 0.314 nan 8.190 nan 0.000 0.460 87 V N 4.622 124.590 119.914 0.090 0.000 2.370 87 V HA 0.691 4.809 4.120 -0.003 0.000 0.279 87 V C 0.461 176.597 176.094 0.070 0.000 1.029 87 V CA -0.464 61.883 62.300 0.078 0.000 0.870 87 V CB 1.328 33.187 31.823 0.060 0.000 0.984 87 V HN 0.964 nan 8.190 nan 0.000 0.451 88 A N 4.085 126.961 122.820 0.094 0.000 2.305 88 A HA 0.843 5.161 4.320 -0.003 0.000 0.322 88 A C 0.602 178.218 177.584 0.054 0.000 1.187 88 A CA 0.040 52.116 52.037 0.065 0.000 0.825 88 A CB 1.055 20.095 19.000 0.067 0.000 1.164 88 A HN 0.958 nan 8.150 nan 0.000 0.498 89 G N -0.137 108.685 108.800 0.037 0.000 2.563 89 G HA2 0.470 4.428 3.960 -0.003 0.000 0.283 89 G HA3 0.470 4.428 3.960 -0.003 0.000 0.283 89 G C 1.145 176.061 174.900 0.027 0.000 1.309 89 G CA 0.149 45.266 45.100 0.029 0.000 1.022 89 G HN 1.370 nan 8.290 nan 0.000 0.501 90 A N -0.292 122.540 122.820 0.021 0.000 2.024 90 A HA -0.080 4.238 4.320 -0.003 0.000 0.220 90 A C 1.872 179.466 177.584 0.016 0.000 1.164 90 A CA 2.269 54.316 52.037 0.018 0.000 0.643 90 A CB -0.449 18.559 19.000 0.013 0.000 0.806 90 A HN 0.641 nan 8.150 nan 0.000 0.451 91 D N -2.245 118.163 120.400 0.014 0.000 2.349 91 D HA 0.253 4.891 4.640 -0.003 0.000 0.224 91 D C 1.220 177.526 176.300 0.010 0.000 1.029 91 D CA 0.985 54.992 54.000 0.011 0.000 0.879 91 D CB -0.623 40.183 40.800 0.009 0.000 0.906 91 D HN 0.787 nan 8.370 nan 0.000 0.528 92 G N -0.316 108.491 108.800 0.013 0.000 2.176 92 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.253 92 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.253 92 G C 0.072 174.973 174.900 0.002 0.000 0.979 92 G CA -0.010 45.093 45.100 0.005 0.000 0.641 92 G HN 0.419 nan 8.290 nan 0.000 0.530 93 N N 0.855 119.563 118.700 0.013 0.000 2.508 93 N HA 0.728 5.466 4.740 -0.003 0.000 0.285 93 N C 0.074 175.604 175.510 0.033 0.000 1.144 93 N CA 0.684 53.747 53.050 0.023 0.000 0.978 93 N CB 1.729 40.226 38.487 0.017 0.000 1.180 93 N HN 0.993 nan 8.380 nan 0.000 0.484 94 A N 0.467 123.321 122.820 0.058 0.000 2.549 94 A HA 0.633 4.951 4.320 -0.003 0.000 0.297 94 A C -1.222 176.402 177.584 0.068 0.000 1.061 94 A CA -0.572 51.508 52.037 0.071 0.000 0.690 94 A CB 1.215 20.260 19.000 0.074 0.000 1.287 94 A HN 0.317 nan 8.150 nan 0.000 0.402 95 V N 1.736 121.680 119.914 0.049 0.000 2.588 95 V HA 0.580 4.699 4.120 -0.003 0.000 0.304 95 V C -1.283 174.843 176.094 0.054 0.000 1.042 95 V CA -0.473 61.828 62.300 0.001 0.000 0.877 95 V CB 1.635 33.467 31.823 0.016 0.000 0.996 95 V HN 0.897 nan 8.190 nan 0.000 0.425 96 Y N 4.535 124.739 120.300 -0.159 0.000 2.406 96 Y HA 0.634 5.183 4.550 -0.001 0.000 0.340 96 Y C -0.570 175.285 175.900 -0.075 0.000 0.975 96 Y CA -0.653 57.389 58.100 -0.096 0.000 1.056 96 Y CB 1.912 40.301 38.460 -0.117 0.000 1.210 96 Y HN 0.654 nan 8.280 nan 0.000 0.448 97 N N 4.096 122.574 118.700 -0.371 0.000 2.249 97 N HA 0.815 5.553 4.740 -0.003 0.000 0.296 97 N C -1.754 173.507 175.510 -0.416 0.000 1.051 97 N CA -0.509 52.420 53.050 -0.201 0.000 0.815 97 N CB 2.165 40.638 38.487 -0.024 0.000 1.487 97 N HN 0.799 nan 8.380 nan 0.000 0.475 98 A N 0.668 123.376 122.820 -0.187 0.000 2.605 98 A HA 0.672 4.991 4.320 -0.003 0.000 0.294 98 A C -1.121 176.432 177.584 -0.052 0.000 1.062 98 A CA -0.546 51.407 52.037 -0.139 0.000 0.682 98 A CB 1.368 20.304 19.000 -0.107 0.000 1.278 98 A HN 0.358 nan 8.150 nan 0.000 0.410 99 T N 1.407 115.895 114.554 -0.109 0.000 2.779 99 T HA 0.584 4.932 4.350 -0.003 0.000 0.280 99 T C -1.238 173.444 174.700 -0.030 0.000 0.987 99 T CA 0.088 62.082 62.100 -0.176 0.000 0.966 99 T CB 1.072 69.734 68.868 -0.345 0.000 0.933 99 T HN 0.668 nan 8.240 nan 0.000 0.442 100 D N 1.338 121.766 120.400 0.046 0.000 2.498 100 D HA 0.402 5.040 4.640 -0.003 0.000 0.247 100 D C 0.648 176.998 176.300 0.084 0.000 1.070 100 D CA -0.709 53.339 54.000 0.081 0.000 0.842 100 D CB 1.339 42.219 40.800 0.134 0.000 1.361 100 D HN 0.254 nan 8.370 nan 0.000 0.484 101 K N 2.164 122.606 120.400 0.069 0.000 2.361 101 K HA 0.216 4.534 4.320 -0.003 0.000 0.194 101 K C 1.251 177.908 176.600 0.095 0.000 1.032 101 K CA 0.197 56.529 56.287 0.074 0.000 1.048 101 K CB 0.615 33.147 32.500 0.053 0.000 0.842 101 K HN 0.408 nan 8.250 nan 0.000 0.526 102 L N 1.249 122.529 121.223 0.095 0.000 2.221 102 L HA 0.180 4.518 4.340 -0.003 0.000 0.202 102 L C 1.253 178.211 176.870 0.147 0.000 1.074 102 L CA 0.023 54.931 54.840 0.113 0.000 0.795 102 L CB -0.081 42.000 42.059 0.038 0.000 0.960 102 L HN 0.150 nan 8.230 nan 0.000 0.458 103 I N -2.609 118.035 120.570 0.123 0.000 2.938 103 I HA 0.275 4.443 4.170 -0.003 0.000 0.285 103 I C 0.239 176.438 176.117 0.138 0.000 1.182 103 I CA 0.117 61.498 61.300 0.136 0.000 1.388 103 I CB 1.110 39.172 38.000 0.104 0.000 1.390 103 I HN -0.074 nan 8.210 nan 0.000 0.600 104 S N 2.926 118.696 115.700 0.117 0.000 2.625 104 S HA 0.560 5.028 4.470 -0.003 0.000 0.271 104 S C -0.103 174.503 174.600 0.010 0.000 1.161 104 S CA -0.909 57.341 58.200 0.084 0.000 0.820 104 S CB 1.621 64.887 63.200 0.110 0.000 1.137 104 S HN 0.715 nan 8.310 nan 0.000 0.470 105 L N 1.923 123.148 121.223 0.003 0.000 2.728 105 L HA 0.480 4.818 4.340 -0.003 0.000 0.238 105 L C 0.069 176.932 176.870 -0.012 0.000 1.143 105 L CA -0.048 54.770 54.840 -0.036 0.000 0.937 105 L CB -0.244 41.803 42.059 -0.019 0.000 1.225 105 L HN 0.444 nan 8.230 nan 0.000 0.507 106 N N -0.327 118.381 118.700 0.013 0.000 2.610 106 N HA 0.525 5.263 4.740 -0.003 0.000 0.264 106 N C -0.052 175.473 175.510 0.026 0.000 1.348 106 N CA 0.365 53.423 53.050 0.014 0.000 0.819 106 N CB 2.469 40.963 38.487 0.012 0.000 1.521 106 N HN 0.069 nan 8.380 nan 0.000 0.497 107 G N 0.500 109.311 108.800 0.018 0.000 2.698 107 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.233 107 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.233 107 G C 0.842 175.779 174.900 0.061 0.000 1.352 107 G CA 0.367 45.476 45.100 0.015 0.000 0.879 107 G HN 0.843 nan 8.290 nan 0.000 0.567 108 S N -1.564 114.167 115.700 0.052 0.000 2.442 108 S HA -0.077 4.391 4.470 -0.003 0.000 0.236 108 S C 1.421 176.263 174.600 0.403 0.000 1.007 108 S CA 1.955 60.254 58.200 0.165 0.000 0.965 108 S CB -0.335 62.934 63.200 0.114 0.000 0.773 108 S HN 0.800 nan 8.310 nan 0.000 0.504 109 H N 0.742 119.906 119.070 0.156 0.000 2.517 109 H HA 0.368 4.922 4.556 -0.003 0.000 0.282 109 H C 0.507 175.994 175.328 0.266 0.000 1.023 109 H CA -0.199 56.000 56.048 0.253 0.000 1.169 109 H CB 0.285 30.118 29.762 0.117 0.000 1.454 109 H HN 0.355 nan 8.280 nan 0.000 0.556 110 S N 1.594 117.437 115.700 0.238 0.000 2.549 110 S HA 0.010 4.478 4.470 -0.003 0.000 0.286 110 S C 1.399 175.930 174.600 -0.114 0.000 1.314 110 S CA -0.499 57.731 58.200 0.050 0.000 1.062 110 S CB 0.238 63.440 63.200 0.003 0.000 0.865 110 S HN 0.526 nan 8.310 nan 0.000 0.498 111 I N 2.997 123.453 120.570 -0.190 0.000 3.956 111 I HA 0.373 4.541 4.170 -0.003 0.000 0.333 111 I C -0.154 175.785 176.117 -0.298 0.000 1.302 111 I CA -0.553 60.544 61.300 -0.338 0.000 1.122 111 I CB 0.022 37.815 38.000 -0.344 0.000 1.013 111 I HN 0.366 nan 8.210 nan 0.000 0.405 112 I N 3.796 124.238 120.570 -0.213 0.000 2.683 112 I HA 0.091 4.260 4.170 -0.003 0.000 0.286 112 I C 1.573 177.611 176.117 -0.132 0.000 1.175 112 I CA 1.355 62.564 61.300 -0.151 0.000 1.429 112 I CB -0.356 37.588 38.000 -0.093 0.000 1.371 112 I HN 0.621 nan 8.210 nan 0.000 0.569 113 G N 6.149 114.891 108.800 -0.097 0.000 2.179 113 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.260 113 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.260 113 G C 0.677 175.531 174.900 -0.077 0.000 0.977 113 G CA -0.039 45.021 45.100 -0.066 0.000 0.641 113 G HN 0.591 nan 8.290 nan 0.000 0.533 114 R N 0.037 120.454 120.500 -0.139 0.000 2.740 114 R HA 0.732 5.071 4.340 -0.003 0.000 0.223 114 R C 0.291 176.552 176.300 -0.065 0.000 1.362 114 R CA 0.094 56.107 56.100 -0.145 0.000 1.069 114 R CB 0.701 30.802 30.300 -0.331 0.000 1.739 114 R HN 0.515 nan 8.270 nan 0.000 0.533 115 S N 0.297 115.979 115.700 -0.030 0.000 2.500 115 S HA 0.513 4.982 4.470 -0.003 0.000 0.301 115 S C -0.334 174.292 174.600 0.044 0.000 1.092 115 S CA -1.011 57.202 58.200 0.022 0.000 1.030 115 S CB 1.552 64.774 63.200 0.037 0.000 1.031 115 S HN 0.235 nan 8.310 nan 0.000 0.483 116 M N 2.772 122.413 119.600 0.068 0.000 2.233 116 M HA 0.536 5.014 4.480 -0.003 0.000 0.355 116 M C -0.805 175.541 176.300 0.078 0.000 1.191 116 M CA -0.863 54.488 55.300 0.085 0.000 1.101 116 M CB 1.069 33.794 32.600 0.208 0.000 1.592 116 M HN 0.616 nan 8.290 nan 0.000 0.461 117 V N 4.522 124.465 119.914 0.048 0.000 2.709 117 V HA 0.569 4.687 4.120 -0.003 0.000 0.308 117 V C -0.624 175.472 176.094 0.002 0.000 1.062 117 V CA -0.846 61.402 62.300 -0.086 0.000 0.901 117 V CB 2.731 34.285 31.823 -0.449 0.000 1.003 117 V HN 0.851 nan 8.190 nan 0.000 0.425 118 I N 3.699 124.214 120.570 -0.093 0.000 2.441 118 I HA 0.558 4.726 4.170 -0.003 0.000 0.295 118 I C -0.362 175.618 176.117 -0.229 0.000 0.994 118 I CA -0.284 60.936 61.300 -0.134 0.000 1.144 118 I CB 1.075 38.810 38.000 -0.442 0.000 1.314 118 I HN 0.670 nan 8.210 nan 0.000 0.445 119 H N 5.147 124.218 119.070 0.002 0.000 2.544 119 H HA 0.163 4.720 4.556 0.001 0.000 0.342 119 H C 0.242 175.661 175.328 0.152 0.000 1.185 119 H CA -0.388 55.705 56.048 0.075 0.000 1.264 119 H CB 1.861 31.703 29.762 0.132 0.000 1.607 119 H HN 0.678 nan 8.280 nan 0.000 0.550 120 E N 1.111 121.469 120.200 0.262 0.000 2.058 120 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 120 E C -0.265 176.433 176.600 0.163 0.000 0.997 120 E CA 1.063 57.590 56.400 0.212 0.000 0.801 120 E CB 0.322 30.098 29.700 0.126 0.000 0.746 120 E HN 0.441 nan 8.360 nan 0.000 0.450 121 N N 0.175 118.930 118.700 0.092 0.000 2.619 121 N HA 0.103 4.841 4.740 -0.003 0.000 0.294 121 N C -1.074 174.400 175.510 -0.060 0.000 1.279 121 N CA -0.550 52.472 53.050 -0.045 0.000 0.867 121 N CB 1.131 39.603 38.487 -0.025 0.000 1.329 121 N HN 0.112 nan 8.380 nan 0.000 0.557 122 E N 0.486 120.629 120.200 -0.094 0.000 2.384 122 E HA -0.048 4.300 4.350 -0.003 0.000 0.266 122 E C -0.857 175.756 176.600 0.023 0.000 1.012 122 E CA -0.293 56.080 56.400 -0.046 0.000 0.901 122 E CB 0.549 30.221 29.700 -0.048 0.000 0.967 122 E HN 0.282 nan 8.360 nan 0.000 0.435 123 D N 3.484 123.933 120.400 0.082 0.000 2.339 123 D HA -0.043 4.595 4.640 -0.003 0.000 0.256 123 D C 0.136 176.520 176.300 0.140 0.000 1.214 123 D CA -0.358 53.736 54.000 0.157 0.000 0.877 123 D CB 0.926 41.907 40.800 0.302 0.000 1.111 123 D HN 0.515 nan 8.370 nan 0.000 0.478 124 D N 3.947 124.418 120.400 0.118 0.000 2.363 124 D HA -0.099 4.539 4.640 -0.003 0.000 0.226 124 D C 1.235 177.608 176.300 0.122 0.000 1.020 124 D CA -0.057 54.005 54.000 0.104 0.000 0.892 124 D CB -0.549 40.308 40.800 0.094 0.000 0.900 124 D HN 0.581 nan 8.370 nan 0.000 0.531 125 L N -1.496 119.841 121.223 0.191 0.000 4.001 125 L HA -0.241 4.098 4.340 -0.003 0.000 0.413 125 L C 1.358 178.290 176.870 0.102 0.000 1.185 125 L CA 0.215 55.137 54.840 0.137 0.000 0.963 125 L CB -2.167 39.932 42.059 0.067 0.000 1.976 125 L HN 0.428 nan 8.230 nan 0.000 0.939 126 G N -0.455 108.463 108.800 0.198 0.000 2.162 126 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.260 126 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.260 126 G C 0.745 175.675 174.900 0.050 0.000 0.976 126 G CA 0.635 45.810 45.100 0.126 0.000 0.655 126 G HN 0.540 nan 8.290 nan 0.000 0.533 127 R N -0.202 120.327 120.500 0.048 0.000 2.397 127 R HA 0.285 4.623 4.340 -0.003 0.000 0.241 127 R C 2.489 178.796 176.300 0.013 0.000 0.914 127 R CA 0.543 56.655 56.100 0.020 0.000 1.071 127 R CB 0.233 30.543 30.300 0.017 0.000 1.116 127 R HN 0.282 nan 8.270 nan 0.000 0.524 128 G N 0.205 109.028 108.800 0.038 0.000 2.598 128 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.215 128 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.215 128 G C 1.025 175.871 174.900 -0.089 0.000 1.131 128 G CA 0.544 45.669 45.100 0.041 0.000 0.785 128 G HN 0.408 nan 8.290 nan 0.000 0.539 129 G N -0.580 108.164 108.800 -0.093 0.000 2.179 129 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.257 129 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.257 129 G C 0.213 174.939 174.900 -0.289 0.000 1.010 129 G CA 0.397 45.391 45.100 -0.177 0.000 0.736 129 G HN 0.635 nan 8.290 nan 0.000 0.513 130 H N -1.065 117.997 119.070 -0.013 0.000 2.595 130 H HA 0.406 4.961 4.556 -0.002 0.000 0.346 130 H C 1.237 176.551 175.328 -0.023 0.000 1.181 130 H CA -0.187 55.851 56.048 -0.017 0.000 1.242 130 H CB 1.584 31.334 29.762 -0.019 0.000 1.652 130 H HN 0.148 nan 8.280 nan 0.000 0.548 131 E N 1.268 121.544 120.200 0.126 0.000 2.114 131 E HA -0.137 4.211 4.350 -0.003 0.000 0.199 131 E C 1.464 178.076 176.600 0.020 0.000 1.008 131 E CA 1.345 57.775 56.400 0.049 0.000 0.810 131 E CB -0.183 29.539 29.700 0.037 0.000 0.739 131 E HN 0.543 nan 8.360 nan 0.000 0.456 132 L N -0.146 121.087 121.223 0.017 0.000 2.592 132 L HA 0.128 4.466 4.340 -0.003 0.000 0.227 132 L C 1.959 178.794 176.870 -0.059 0.000 1.127 132 L CA 0.043 54.859 54.840 -0.040 0.000 0.884 132 L CB 0.087 42.106 42.059 -0.067 0.000 1.065 132 L HN 0.028 nan 8.230 nan 0.000 0.457 133 S N 0.369 116.073 115.700 0.005 0.000 2.365 133 S HA -0.145 4.323 4.470 -0.003 0.000 0.225 133 S C 1.740 176.343 174.600 0.004 0.000 1.039 133 S CA 1.347 59.555 58.200 0.014 0.000 1.033 133 S CB -0.061 63.171 63.200 0.053 0.000 0.887 133 S HN 0.321 nan 8.310 nan 0.000 0.447 134 K N 0.919 121.319 120.400 0.000 0.000 2.487 134 K HA 0.224 4.542 4.320 -0.003 0.000 0.192 134 K C 1.327 177.927 176.600 0.000 0.000 1.027 134 K CA 0.207 56.502 56.287 0.012 0.000 1.054 134 K CB 0.058 32.555 32.500 -0.005 0.000 0.824 134 K HN 0.310 nan 8.250 nan 0.000 0.510 135 V N -0.252 119.617 119.914 -0.075 0.000 2.854 135 V HA -0.039 4.079 4.120 -0.003 0.000 0.236 135 V C 1.714 177.599 176.094 -0.350 0.000 1.157 135 V CA 1.600 63.833 62.300 -0.112 0.000 1.187 135 V CB 0.392 32.140 31.823 -0.124 0.000 0.949 135 V HN 0.350 nan 8.190 nan 0.000 0.488 136 T N -3.299 110.943 114.554 -0.520 0.000 3.058 136 T HA 0.400 4.748 4.350 -0.003 0.000 0.278 136 T C 1.421 175.605 174.700 -0.860 0.000 0.974 136 T CA 0.891 62.520 62.100 -0.787 0.000 0.893 136 T CB 0.939 69.543 68.868 -0.440 0.000 1.138 136 T HN 1.069 nan 8.240 nan 0.000 0.529 137 G N 2.404 110.744 108.800 -0.765 0.000 2.162 137 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.260 137 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.260 137 G C 0.391 175.222 174.900 -0.115 0.000 0.976 137 G CA 0.348 45.269 45.100 -0.298 0.000 0.655 137 G HN 1.009 nan 8.290 nan 0.000 0.533 138 N N -1.717 116.891 118.700 -0.155 0.000 2.735 138 N HA -0.152 4.587 4.740 -0.003 0.000 0.248 138 N C 1.304 176.766 175.510 -0.080 0.000 1.083 138 N CA 2.086 55.078 53.050 -0.096 0.000 0.703 138 N CB -1.213 37.242 38.487 -0.053 0.000 1.005 138 N HN 1.686 nan 8.380 nan 0.000 0.550 139 A N -0.432 122.322 122.820 -0.111 0.000 2.238 139 A HA 0.525 4.844 4.320 -0.003 0.000 0.208 139 A C 1.727 179.311 177.584 0.001 0.000 1.177 139 A CA 1.334 53.323 52.037 -0.079 0.000 0.804 139 A CB -0.492 18.410 19.000 -0.163 0.000 0.823 139 A HN 1.543 nan 8.150 nan 0.000 0.482 140 G N -1.250 107.556 108.800 0.011 0.000 2.562 140 G HA2 0.149 4.107 3.960 -0.003 0.000 0.250 140 G HA3 0.149 4.107 3.960 -0.003 0.000 0.250 140 G C 0.645 175.682 174.900 0.228 0.000 1.269 140 G CA -0.228 44.924 45.100 0.086 0.000 0.919 140 G HN 1.486 nan 8.290 nan 0.000 0.574 141 G N -0.562 108.342 108.800 0.172 0.000 2.699 141 G HA2 0.468 4.426 3.960 -0.003 0.000 0.246 141 G HA3 0.468 4.426 3.960 -0.003 0.000 0.246 141 G C 0.253 175.245 174.900 0.153 0.000 1.219 141 G CA 0.073 45.265 45.100 0.154 0.000 0.866 141 G HN 0.752 nan 8.290 nan 0.000 0.572 142 R N 0.874 121.380 120.500 0.010 0.000 2.215 142 R HA 0.283 4.621 4.340 -0.003 0.000 0.336 142 R C 0.882 177.115 176.300 -0.112 0.000 0.996 142 R CA -0.516 55.481 56.100 -0.171 0.000 0.847 142 R CB 1.275 31.456 30.300 -0.198 0.000 1.127 142 R HN 0.405 nan 8.270 nan 0.000 0.465 143 L N 1.376 122.526 121.223 -0.123 0.000 2.095 143 L HA 0.175 4.513 4.340 -0.003 0.000 0.204 143 L C 0.882 177.704 176.870 -0.080 0.000 1.080 143 L CA 0.805 55.593 54.840 -0.087 0.000 0.759 143 L CB 0.021 42.015 42.059 -0.110 0.000 0.914 143 L HN 0.609 nan 8.230 nan 0.000 0.439 144 A N -1.285 121.478 122.820 -0.094 0.000 2.606 144 A HA 0.645 4.963 4.320 -0.003 0.000 0.293 144 A C -1.206 176.361 177.584 -0.028 0.000 1.082 144 A CA -0.488 51.528 52.037 -0.035 0.000 0.685 144 A CB 1.360 20.373 19.000 0.021 0.000 1.284 144 A HN 0.271 nan 8.150 nan 0.000 0.408 145 c N -1.158 117.445 118.600 0.004 0.000 3.306 145 c HA 1.045 5.613 4.570 -0.003 0.000 0.335 145 c C 0.010 174.122 174.090 0.037 0.000 1.382 145 c CA -0.078 56.259 56.329 0.013 0.000 1.254 145 c CB 1.187 43.666 42.510 -0.052 0.000 1.555 145 c HN 2.525 nan 8.230 nan 0.000 0.463 146 G N -0.061 108.769 108.800 0.050 0.000 2.632 146 G HA2 0.621 4.579 3.960 -0.003 0.000 0.292 146 G HA3 0.621 4.579 3.960 -0.003 0.000 0.292 146 G C -1.527 173.405 174.900 0.053 0.000 1.465 146 G CA -0.418 44.712 45.100 0.050 0.000 0.824 146 G HN 1.348 nan 8.290 nan 0.000 0.509 147 V N 0.275 120.213 119.914 0.041 0.000 2.775 147 V HA 0.356 4.474 4.120 -0.003 0.000 0.299 147 V C 0.576 176.693 176.094 0.040 0.000 1.062 147 V CA -0.558 61.761 62.300 0.031 0.000 1.063 147 V CB 1.568 33.404 31.823 0.021 0.000 0.994 147 V HN 0.542 nan 8.190 nan 0.000 0.483 148 V N 3.859 123.781 119.914 0.013 0.000 2.408 148 V HA 0.576 4.694 4.120 -0.003 0.000 0.267 148 V C 0.820 176.913 176.094 -0.003 0.000 1.047 148 V CA 0.126 62.434 62.300 0.013 0.000 0.937 148 V CB 0.818 32.581 31.823 -0.100 0.000 0.999 148 V HN 1.032 nan 8.190 nan 0.000 0.472 149 G N 4.169 112.991 108.800 0.035 0.000 2.441 149 G HA2 0.669 4.627 3.960 -0.003 0.000 0.334 149 G HA3 0.669 4.627 3.960 -0.003 0.000 0.334 149 G C -0.738 174.180 174.900 0.031 0.000 1.161 149 G CA -0.974 44.140 45.100 0.024 0.000 0.935 149 G HN 0.608 nan 8.290 nan 0.000 0.488 150 L N 0.824 122.058 121.223 0.017 0.000 2.416 150 L HA 0.483 4.821 4.340 -0.003 0.000 0.272 150 L C 0.867 177.757 176.870 0.035 0.000 1.161 150 L CA -0.353 54.500 54.840 0.022 0.000 0.845 150 L CB 1.100 43.166 42.059 0.011 0.000 1.119 150 L HN 0.592 nan 8.230 nan 0.000 0.464 151 A N 2.755 125.602 122.820 0.046 0.000 2.322 151 A HA 0.815 5.133 4.320 -0.003 0.000 0.327 151 A C -0.161 177.442 177.584 0.032 0.000 1.134 151 A CA -0.586 51.477 52.037 0.044 0.000 0.831 151 A CB 1.288 20.325 19.000 0.061 0.000 1.288 151 A HN 0.758 nan 8.150 nan 0.000 0.472 152 A N 1.174 124.009 122.820 0.025 0.000 2.524 152 A HA 0.407 4.726 4.320 -0.003 0.000 0.250 152 A C 0.535 178.130 177.584 0.018 0.000 1.078 152 A CA -0.101 51.947 52.037 0.018 0.000 0.761 152 A CB -0.398 18.610 19.000 0.013 0.000 1.012 152 A HN 0.827 nan 8.150 nan 0.000 0.500 153 E N 0.000 120.209 120.200 0.015 0.000 2.725 153 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 153 E CA 0.000 56.408 56.400 0.014 0.000 0.976 153 E CB 0.000 29.707 29.700 0.011 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440