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 2r4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALFTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.242 63.200 0.069 0.000 0.593 3 V N 6.239 126.108 119.914 -0.075 0.000 2.490 3 V HA -0.065 4.056 4.120 0.001 0.000 0.250 3 V C 1.463 177.404 176.094 -0.256 0.000 1.061 3 V CA 1.990 64.162 62.300 -0.213 0.000 1.064 3 V CB -0.713 30.909 31.823 -0.335 0.000 0.670 3 V HN 0.938 nan 8.190 nan 0.000 0.461 4 Y N 0.349 120.617 120.300 -0.053 0.000 2.263 4 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 4 Y C 2.517 178.389 175.900 -0.047 0.000 1.130 4 Y CA 1.764 59.835 58.100 -0.048 0.000 1.179 4 Y CB -0.383 38.054 38.460 -0.038 0.000 0.998 4 Y HN 0.323 nan 8.280 nan 0.000 0.532 5 D N -0.400 120.057 120.400 0.095 0.000 2.149 5 D HA -0.106 4.534 4.640 0.001 0.000 0.201 5 D C 2.238 178.533 176.300 -0.008 0.000 0.972 5 D CA 1.240 55.263 54.000 0.038 0.000 0.835 5 D CB -0.321 40.494 40.800 0.026 0.000 0.966 5 D HN 0.332 nan 8.370 nan 0.000 0.476 6 A N 1.187 123.984 122.820 -0.039 0.000 1.898 6 A HA -0.013 4.308 4.320 0.001 0.000 0.216 6 A C 2.319 179.851 177.584 -0.087 0.000 1.181 6 A CA 1.928 53.923 52.037 -0.070 0.000 0.620 6 A CB -0.611 18.330 19.000 -0.098 0.000 0.819 6 A HN 0.218 nan 8.150 nan 0.000 0.442 7 A N -0.151 122.607 122.820 -0.103 0.000 1.972 7 A HA 0.168 4.488 4.320 0.001 0.000 0.219 7 A C 2.383 179.927 177.584 -0.065 0.000 1.169 7 A CA 1.874 53.846 52.037 -0.109 0.000 0.635 7 A CB -0.821 18.103 19.000 -0.126 0.000 0.810 7 A HN 1.055 nan 8.150 nan 0.000 0.446 8 A N -0.816 121.985 122.820 -0.033 0.000 2.067 8 A HA -0.143 4.177 4.320 0.001 0.000 0.219 8 A C 1.962 179.525 177.584 -0.034 0.000 1.158 8 A CA 1.372 53.397 52.037 -0.020 0.000 0.661 8 A CB -0.432 18.569 19.000 0.001 0.000 0.801 8 A HN 0.655 nan 8.150 nan 0.000 0.452 9 Q N -0.572 119.201 119.800 -0.045 0.000 2.436 9 Q HA 0.089 4.429 4.340 0.001 0.000 0.209 9 Q C -0.167 175.795 176.000 -0.062 0.000 0.965 9 Q CA 0.213 55.986 55.803 -0.049 0.000 0.910 9 Q CB -0.197 28.510 28.738 -0.052 0.000 0.980 9 Q HN 0.601 nan 8.270 nan 0.000 0.491 10 L N 2.702 123.880 121.223 -0.074 0.000 2.395 10 L HA 0.121 4.461 4.340 0.001 0.000 0.268 10 L C 0.639 177.467 176.870 -0.069 0.000 1.223 10 L CA -0.581 54.206 54.840 -0.089 0.000 1.093 10 L CB -0.570 41.421 42.059 -0.113 0.000 1.349 10 L HN 0.120 nan 8.230 nan 0.000 0.427 11 T N -1.818 112.701 114.554 -0.059 0.000 2.754 11 T HA 0.344 4.694 4.350 0.001 0.000 0.286 11 T C 1.495 176.168 174.700 -0.045 0.000 0.997 11 T CA -0.070 62.003 62.100 -0.045 0.000 0.982 11 T CB 1.607 70.452 68.868 -0.038 0.000 1.027 11 T HN 0.407 nan 8.240 nan 0.000 0.529 12 A N 0.819 123.620 122.820 -0.032 0.000 1.892 12 A HA -0.153 4.168 4.320 0.001 0.000 0.218 12 A C 2.040 179.608 177.584 -0.027 0.000 1.188 12 A CA 2.011 54.033 52.037 -0.025 0.000 0.631 12 A CB -1.160 17.831 19.000 -0.015 0.000 0.822 12 A HN 0.908 nan 8.150 nan 0.000 0.447 13 D N -0.426 119.956 120.400 -0.030 0.000 2.144 13 D HA -0.078 4.562 4.640 0.001 0.000 0.200 13 D C 2.072 178.342 176.300 -0.050 0.000 0.978 13 D CA 1.392 55.372 54.000 -0.033 0.000 0.833 13 D CB -0.474 40.303 40.800 -0.037 0.000 0.961 13 D HN 0.259 nan 8.370 nan 0.000 0.470 14 V N 1.258 121.133 119.914 -0.066 0.000 2.358 14 V HA -0.205 3.916 4.120 0.001 0.000 0.246 14 V C 2.331 178.360 176.094 -0.109 0.000 1.047 14 V CA 1.446 63.690 62.300 -0.094 0.000 1.035 14 V CB -0.343 31.418 31.823 -0.104 0.000 0.658 14 V HN 0.157 nan 8.190 nan 0.000 0.452 15 K N 0.110 120.455 120.400 -0.091 0.000 2.097 15 K HA -0.230 4.090 4.320 0.001 0.000 0.206 15 K C 2.237 178.808 176.600 -0.047 0.000 1.049 15 K CA 1.430 57.662 56.287 -0.092 0.000 0.933 15 K CB -0.178 32.281 32.500 -0.068 0.000 0.717 15 K HN 0.215 nan 8.250 nan 0.000 0.442 16 K N 1.520 121.913 120.400 -0.013 0.000 2.057 16 K HA -0.137 4.183 4.320 0.001 0.000 0.207 16 K C 1.484 178.140 176.600 0.093 0.000 1.049 16 K CA 1.688 57.998 56.287 0.038 0.000 0.931 16 K CB -0.063 32.461 32.500 0.040 0.000 0.714 16 K HN 0.050 nan 8.250 nan 0.000 0.440 17 D N 0.187 120.633 120.400 0.077 0.000 2.144 17 D HA -0.125 4.515 4.640 0.001 0.000 0.200 17 D C 1.929 178.376 176.300 0.245 0.000 0.978 17 D CA 0.939 55.067 54.000 0.213 0.000 0.833 17 D CB -0.066 40.731 40.800 -0.004 0.000 0.961 17 D HN 0.200 nan 8.370 nan 0.000 0.470 18 L N 0.538 121.755 121.223 -0.009 0.000 2.017 18 L HA -0.154 4.187 4.340 0.001 0.000 0.208 18 L C 2.685 179.603 176.870 0.081 0.000 1.073 18 L CA 1.210 55.935 54.840 -0.191 0.000 0.745 18 L CB -0.230 41.528 42.059 -0.502 0.000 0.894 18 L HN -0.052 nan 8.230 nan 0.000 0.432 19 R N -0.151 120.397 120.500 0.080 0.000 2.070 19 R HA -0.158 4.183 4.340 0.001 0.000 0.233 19 R C 1.982 178.407 176.300 0.209 0.000 1.137 19 R CA 1.632 57.829 56.100 0.161 0.000 0.945 19 R CB -0.497 29.866 30.300 0.104 0.000 0.845 19 R HN 0.365 nan 8.270 nan 0.000 0.430 20 D N 0.371 120.888 120.400 0.195 0.000 2.123 20 D HA -0.144 4.497 4.640 0.001 0.000 0.196 20 D C 2.070 178.423 176.300 0.088 0.000 0.992 20 D CA 1.994 56.109 54.000 0.191 0.000 0.833 20 D CB -0.261 40.712 40.800 0.288 0.000 0.954 20 D HN 0.252 nan 8.370 nan 0.000 0.455 21 S N -0.459 115.250 115.700 0.014 0.000 2.387 21 S HA -0.131 4.339 4.470 0.001 0.000 0.226 21 S C 2.037 176.541 174.600 -0.161 0.000 1.026 21 S CA 0.272 58.178 58.200 -0.491 0.000 0.972 21 S CB -0.911 62.071 63.200 -0.364 0.000 0.814 21 S HN 0.507 nan 8.310 nan 0.000 0.477 22 W N 2.874 124.198 121.300 0.041 0.000 2.363 22 W HA -0.072 4.588 4.660 0.000 0.000 0.296 22 W C 2.114 178.620 176.519 -0.022 0.000 1.212 22 W CA 1.533 58.931 57.345 0.088 0.000 1.260 22 W CB -0.204 29.375 29.460 0.199 0.000 1.131 22 W HN 0.379 nan 8.180 nan 0.000 0.530 23 K N 0.373 120.750 120.400 -0.038 0.000 2.113 23 K HA -0.214 4.106 4.320 0.001 0.000 0.208 23 K C 1.685 178.145 176.600 -0.232 0.000 1.047 23 K CA 1.947 58.159 56.287 -0.125 0.000 0.928 23 K CB -0.250 32.252 32.500 0.003 0.000 0.716 23 K HN 0.073 nan 8.250 nan 0.000 0.446 24 V N 1.877 121.654 119.914 -0.228 0.000 2.300 24 V HA -0.188 3.932 4.120 0.001 0.000 0.241 24 V C 2.233 178.128 176.094 -0.332 0.000 1.034 24 V CA 1.652 63.828 62.300 -0.206 0.000 1.021 24 V CB -0.411 31.374 31.823 -0.065 0.000 0.662 24 V HN 0.454 nan 8.190 nan 0.000 0.458 25 I N -0.192 120.110 120.570 -0.446 0.000 2.493 25 I HA 0.036 4.206 4.170 0.001 0.000 0.254 25 I C 2.117 177.793 176.117 -0.735 0.000 1.160 25 I CA 1.833 62.838 61.300 -0.491 0.000 1.445 25 I CB -0.924 36.801 38.000 -0.458 0.000 1.086 25 I HN 0.250 nan 8.210 nan 0.000 0.433 26 G N 1.188 109.251 108.800 -1.229 0.000 2.744 26 G HA2 -0.109 3.851 3.960 0.001 0.000 0.211 26 G HA3 -0.109 3.851 3.960 0.001 0.000 0.211 26 G C 1.659 176.100 174.900 -0.765 0.000 1.143 26 G CA 0.634 44.772 45.100 -1.603 0.000 0.788 26 G HN 0.589 nan 8.290 nan 0.000 0.534 27 S N -0.601 114.787 115.700 -0.521 0.000 2.481 27 S HA -0.011 4.459 4.470 0.001 0.000 0.231 27 S C 0.721 175.185 174.600 -0.228 0.000 0.996 27 S CA 0.825 58.846 58.200 -0.298 0.000 0.942 27 S CB 0.255 63.326 63.200 -0.214 0.000 0.768 27 S HN 0.196 nan 8.310 nan 0.000 0.520 28 D N 0.600 120.846 120.400 -0.257 0.000 2.443 28 D HA 0.347 4.988 4.640 0.001 0.000 0.281 28 D C 0.559 176.740 176.300 -0.197 0.000 1.210 28 D CA -0.455 53.438 54.000 -0.180 0.000 0.875 28 D CB 0.665 41.381 40.800 -0.140 0.000 1.125 28 D HN 0.077 nan 8.370 nan 0.000 0.503 29 K N 1.081 121.361 120.400 -0.201 0.000 2.097 29 K HA -0.143 4.178 4.320 0.001 0.000 0.206 29 K C 1.733 178.271 176.600 -0.103 0.000 1.049 29 K CA 0.845 57.017 56.287 -0.191 0.000 0.933 29 K CB 0.371 32.725 32.500 -0.245 0.000 0.717 29 K HN 0.200 nan 8.250 nan 0.000 0.442 30 K N 0.679 121.041 120.400 -0.064 0.000 2.001 30 K HA -0.113 4.208 4.320 0.001 0.000 0.208 30 K C 2.234 178.811 176.600 -0.039 0.000 1.048 30 K CA 1.556 57.824 56.287 -0.031 0.000 0.932 30 K CB -0.288 32.204 32.500 -0.013 0.000 0.715 30 K HN 0.191 nan 8.250 nan 0.000 0.437 31 G N 0.966 109.733 108.800 -0.056 0.000 2.433 31 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 31 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 31 G C 1.328 176.188 174.900 -0.067 0.000 1.186 31 G CA 0.803 45.870 45.100 -0.055 0.000 0.779 31 G HN 0.296 nan 8.290 nan 0.000 0.543 32 N N 1.116 119.755 118.700 -0.102 0.000 2.270 32 N HA -0.056 4.685 4.740 0.001 0.000 0.181 32 N C 2.334 177.788 175.510 -0.093 0.000 1.016 32 N CA 1.129 54.105 53.050 -0.122 0.000 0.870 32 N CB -0.584 37.790 38.487 -0.187 0.000 0.979 32 N HN 0.318 nan 8.380 nan 0.000 0.431 33 G N 0.881 109.644 108.800 -0.062 0.000 2.421 33 G HA2 -0.163 3.797 3.960 0.001 0.000 0.216 33 G HA3 -0.163 3.797 3.960 0.001 0.000 0.216 33 G C 1.667 176.626 174.900 0.098 0.000 1.171 33 G CA 0.627 45.733 45.100 0.011 0.000 0.775 33 G HN 0.182 nan 8.290 nan 0.000 0.543 34 V N 1.521 121.464 119.914 0.048 0.000 2.515 34 V HA -0.081 4.040 4.120 0.001 0.000 0.250 34 V C 3.283 179.407 176.094 0.050 0.000 1.058 34 V CA 1.776 64.119 62.300 0.071 0.000 1.064 34 V CB -0.660 31.179 31.823 0.027 0.000 0.675 34 V HN 0.473 nan 8.190 nan 0.000 0.461 35 A N -0.266 122.548 122.820 -0.011 0.000 1.933 35 A HA -0.183 4.138 4.320 0.001 0.000 0.218 35 A C 2.140 179.662 177.584 -0.103 0.000 1.175 35 A CA 1.739 53.745 52.037 -0.053 0.000 0.628 35 A CB -0.521 18.434 19.000 -0.075 0.000 0.814 35 A HN 0.412 nan 8.150 nan 0.000 0.444 36 L N -1.603 119.539 121.223 -0.135 0.000 1.989 36 L HA -0.119 4.221 4.340 0.001 0.000 0.211 36 L C 2.315 178.903 176.870 -0.471 0.000 1.071 36 L CA 1.908 56.567 54.840 -0.301 0.000 0.749 36 L CB -0.907 40.939 42.059 -0.356 0.000 0.890 36 L HN 0.445 nan 8.230 nan 0.000 0.431 37 F N -0.746 119.009 119.950 -0.324 0.000 2.206 37 F HA -0.166 4.361 4.527 0.001 0.000 0.298 37 F C 2.566 178.039 175.800 -0.546 0.000 1.090 37 F CA 1.500 59.150 58.000 -0.584 0.000 1.323 37 F CB -1.266 37.443 39.000 -0.486 0.000 1.028 37 F HN 0.190 nan 8.300 nan 0.000 0.492 38 T N -3.648 110.867 114.554 -0.065 0.000 2.881 38 T HA -0.149 4.201 4.350 0.001 0.000 0.270 38 T C 1.832 176.502 174.700 -0.051 0.000 1.068 38 T CA 1.785 63.894 62.100 0.015 0.000 1.131 38 T CB -0.898 67.990 68.868 0.033 0.000 0.871 38 T HN 0.178 nan 8.240 nan 0.000 0.479 39 T N 2.042 116.510 114.554 -0.142 0.000 2.809 39 T HA 0.137 4.487 4.350 0.001 0.000 0.260 39 T C 1.785 176.380 174.700 -0.175 0.000 1.039 39 T CA 0.845 62.864 62.100 -0.136 0.000 1.141 39 T CB -0.468 68.307 68.868 -0.156 0.000 0.869 39 T HN 0.217 nan 8.240 nan 0.000 0.437 40 L N 1.023 122.037 121.223 -0.349 0.000 1.990 40 L HA -0.064 4.276 4.340 0.001 0.000 0.213 40 L C 1.861 178.644 176.870 -0.145 0.000 1.072 40 L CA 1.961 56.582 54.840 -0.365 0.000 0.755 40 L CB -0.931 40.711 42.059 -0.695 0.000 0.889 40 L HN 0.153 nan 8.230 nan 0.000 0.432 41 F N -0.145 119.792 119.950 -0.022 0.000 2.365 41 F HA 0.020 4.547 4.527 0.000 0.000 0.300 41 F C 2.436 178.244 175.800 0.013 0.000 1.090 41 F CA 0.613 58.623 58.000 0.017 0.000 1.408 41 F CB -1.679 37.333 39.000 0.020 0.000 1.060 41 F HN 0.224 nan 8.300 nan 0.000 0.534 42 A N -0.005 122.902 122.820 0.145 0.000 1.874 42 A HA -0.088 4.233 4.320 0.001 0.000 0.214 42 A C 1.970 179.589 177.584 0.058 0.000 1.189 42 A CA 1.617 53.706 52.037 0.086 0.000 0.615 42 A CB -0.601 18.425 19.000 0.043 0.000 0.830 42 A HN 0.200 nan 8.150 nan 0.000 0.443 43 D N -0.090 120.328 120.400 0.031 0.000 2.162 43 D HA -0.014 4.626 4.640 0.001 0.000 0.203 43 D C -0.125 176.202 176.300 0.044 0.000 0.967 43 D CA 0.915 54.927 54.000 0.021 0.000 0.840 43 D CB -0.277 40.516 40.800 -0.011 0.000 0.972 43 D HN 0.427 nan 8.370 nan 0.000 0.482 44 N N 0.705 119.448 118.700 0.071 0.000 2.904 44 N HA 0.144 4.884 4.740 0.001 0.000 0.257 44 N C 0.550 176.159 175.510 0.166 0.000 1.363 44 N CA -0.106 53.006 53.050 0.104 0.000 0.856 44 N CB 1.258 39.805 38.487 0.100 0.000 1.166 44 N HN -0.059 nan 8.380 nan 0.000 0.499 45 Q N 0.666 120.545 119.800 0.131 0.000 2.234 45 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 45 Q C 1.511 177.582 176.000 0.119 0.000 0.980 45 Q CA 1.052 56.932 55.803 0.128 0.000 0.869 45 Q CB 0.147 28.930 28.738 0.075 0.000 0.912 45 Q HN 0.635 nan 8.270 nan 0.000 0.436 46 E N 0.267 120.534 120.200 0.111 0.000 2.472 46 E HA -0.140 4.210 4.350 0.001 0.000 0.200 46 E C 1.329 178.007 176.600 0.131 0.000 1.046 46 E CA 1.551 58.003 56.400 0.087 0.000 0.871 46 E CB -0.173 29.573 29.700 0.078 0.000 0.806 46 E HN 0.364 nan 8.360 nan 0.000 0.533 47 T N -1.869 112.843 114.554 0.263 0.000 3.065 47 T HA 0.202 4.552 4.350 0.001 0.000 0.252 47 T C 2.063 177.064 174.700 0.501 0.000 1.099 47 T CA -0.068 62.316 62.100 0.473 0.000 1.063 47 T CB -0.387 68.834 68.868 0.588 0.000 0.948 47 T HN 0.099 nan 8.240 nan 0.000 0.506 48 I N 2.039 122.764 120.570 0.259 0.000 2.248 48 I HA -0.105 4.065 4.170 0.001 0.000 0.248 48 I C 2.953 179.098 176.117 0.047 0.000 1.107 48 I CA 1.456 62.770 61.300 0.024 0.000 1.373 48 I CB -0.875 37.044 38.000 -0.135 0.000 1.055 48 I HN 0.453 nan 8.210 nan 0.000 0.418 49 G N 0.273 109.048 108.800 -0.041 0.000 2.469 49 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 49 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 49 G C 1.392 176.214 174.900 -0.131 0.000 1.150 49 G CA 0.744 45.762 45.100 -0.137 0.000 0.763 49 G HN 0.318 nan 8.290 nan 0.000 0.561 50 Y N -0.368 119.905 120.300 -0.045 0.000 2.384 50 Y HA 0.058 4.609 4.550 0.001 0.000 0.289 50 Y C 1.174 176.805 175.900 -0.448 0.000 1.152 50 Y CA 0.299 58.242 58.100 -0.261 0.000 1.258 50 Y CB -0.275 37.948 38.460 -0.396 0.000 0.979 50 Y HN 0.194 nan 8.280 nan 0.000 0.549 51 F N -0.518 119.496 119.950 0.107 0.000 2.983 51 F HA 0.258 4.785 4.527 0.000 0.000 0.307 51 F C 1.354 177.107 175.800 -0.078 0.000 1.218 51 F CA -0.705 57.294 58.000 -0.002 0.000 1.323 51 F CB -0.130 38.856 39.000 -0.023 0.000 0.989 51 F HN -0.162 nan 8.300 nan 0.000 0.509 52 K N 0.277 120.699 120.400 0.037 0.000 2.097 52 K HA -0.182 4.138 4.320 0.001 0.000 0.206 52 K C 2.305 178.908 176.600 0.004 0.000 1.049 52 K CA 1.002 57.289 56.287 0.001 0.000 0.933 52 K CB -0.014 32.475 32.500 -0.019 0.000 0.717 52 K HN 0.300 nan 8.250 nan 0.000 0.442 53 R N 1.255 121.762 120.500 0.011 0.000 2.120 53 R HA -0.092 4.248 4.340 0.001 0.000 0.234 53 R C 1.904 178.208 176.300 0.006 0.000 1.123 53 R CA 0.993 57.097 56.100 0.007 0.000 0.975 53 R CB -0.120 30.185 30.300 0.008 0.000 0.866 53 R HN 0.171 nan 8.270 nan 0.000 0.446 54 L N -0.112 121.119 121.223 0.013 0.000 2.478 54 L HA 0.110 4.450 4.340 0.001 0.000 0.223 54 L C 1.432 178.291 176.870 -0.018 0.000 1.140 54 L CA 0.490 55.324 54.840 -0.009 0.000 0.842 54 L CB -0.574 41.467 42.059 -0.030 0.000 0.953 54 L HN 0.541 nan 8.230 nan 0.000 0.452 55 G N 0.718 109.506 108.800 -0.020 0.000 2.498 55 G HA2 -0.335 3.625 3.960 0.001 0.000 0.245 55 G HA3 -0.335 3.625 3.960 0.001 0.000 0.245 55 G C -0.351 174.521 174.900 -0.047 0.000 1.204 55 G CA 0.049 45.132 45.100 -0.027 0.000 0.933 55 G HN 0.285 nan 8.290 nan 0.000 0.574 56 D N 1.290 121.666 120.400 -0.039 0.000 2.383 56 D HA 0.372 5.012 4.640 0.001 0.000 0.245 56 D C 1.970 178.242 176.300 -0.046 0.000 1.263 56 D CA 0.616 54.589 54.000 -0.046 0.000 0.936 56 D CB 0.712 41.495 40.800 -0.028 0.000 1.053 56 D HN 1.141 nan 8.370 nan 0.000 0.507 57 V N 2.008 121.868 119.914 -0.090 0.000 2.626 57 V HA -0.162 3.958 4.120 0.001 0.000 0.252 57 V C 1.984 178.092 176.094 0.023 0.000 1.067 57 V CA 1.643 63.908 62.300 -0.058 0.000 1.081 57 V CB -1.044 30.629 31.823 -0.251 0.000 0.686 57 V HN 0.518 nan 8.190 nan 0.000 0.468 58 S N 0.385 116.084 115.700 -0.002 0.000 2.493 58 S HA -0.257 4.213 4.470 0.001 0.000 0.243 58 S C 1.819 176.438 174.600 0.031 0.000 0.991 58 S CA 1.608 59.826 58.200 0.030 0.000 0.957 58 S CB -0.758 62.449 63.200 0.010 0.000 0.756 58 S HN 0.786 nan 8.310 nan 0.000 0.521 59 Q N 1.026 120.839 119.800 0.021 0.000 2.435 59 Q HA 0.246 4.586 4.340 0.001 0.000 0.207 59 Q C 1.754 177.770 176.000 0.028 0.000 0.956 59 Q CA 0.235 56.049 55.803 0.018 0.000 0.917 59 Q CB -0.562 28.181 28.738 0.008 0.000 0.997 59 Q HN 0.735 nan 8.270 nan 0.000 0.497 60 G N 1.659 110.487 108.800 0.047 0.000 2.611 60 G HA2 -0.470 3.490 3.960 0.001 0.000 0.301 60 G HA3 -0.470 3.490 3.960 0.001 0.000 0.301 60 G C 0.665 175.585 174.900 0.033 0.000 1.233 60 G CA 0.625 45.756 45.100 0.053 0.000 0.993 60 G HN 0.340 nan 8.290 nan 0.000 0.553 61 M N 1.318 120.932 119.600 0.024 0.000 2.195 61 M HA 0.125 4.605 4.480 0.001 0.000 0.260 61 M C 2.700 179.006 176.300 0.011 0.000 1.066 61 M CA 2.869 58.177 55.300 0.014 0.000 1.089 61 M CB -0.727 31.878 32.600 0.008 0.000 1.377 61 M HN 1.272 nan 8.290 nan 0.000 0.411 62 A N -0.334 122.493 122.820 0.011 0.000 2.067 62 A HA -0.063 4.257 4.320 0.001 0.000 0.219 62 A C 1.252 178.840 177.584 0.007 0.000 1.158 62 A CA 0.822 52.864 52.037 0.008 0.000 0.661 62 A CB -0.868 18.136 19.000 0.007 0.000 0.801 62 A HN 0.592 nan 8.150 nan 0.000 0.452 63 N N 0.886 119.592 118.700 0.009 0.000 2.402 63 N HA 0.029 4.769 4.740 0.001 0.000 0.252 63 N C -0.418 175.097 175.510 0.007 0.000 1.118 63 N CA -0.104 52.950 53.050 0.007 0.000 0.945 63 N CB 0.582 39.073 38.487 0.007 0.000 1.147 63 N HN 0.155 nan 8.380 nan 0.000 0.495 64 D N 3.497 123.901 120.400 0.007 0.000 2.123 64 D HA -0.161 4.479 4.640 0.001 0.000 0.196 64 D C 1.214 177.522 176.300 0.013 0.000 0.992 64 D CA 1.438 55.443 54.000 0.009 0.000 0.833 64 D CB 0.390 41.195 40.800 0.009 0.000 0.954 64 D HN 0.611 nan 8.370 nan 0.000 0.455 65 K N -0.045 120.361 120.400 0.011 0.000 2.097 65 K HA -0.099 4.222 4.320 0.001 0.000 0.205 65 K C 2.038 178.650 176.600 0.020 0.000 1.050 65 K CA 0.324 56.621 56.287 0.017 0.000 0.938 65 K CB -0.123 32.382 32.500 0.008 0.000 0.718 65 K HN 0.042 nan 8.250 nan 0.000 0.442 66 L N 1.475 122.699 121.223 0.001 0.000 2.056 66 L HA -0.102 4.238 4.340 0.001 0.000 0.207 66 L C 2.290 179.150 176.870 -0.016 0.000 1.078 66 L CA 1.579 56.408 54.840 -0.018 0.000 0.749 66 L CB -0.379 41.677 42.059 -0.005 0.000 0.901 66 L HN 0.004 nan 8.230 nan 0.000 0.433 67 R N -0.824 119.676 120.500 -0.001 0.000 2.075 67 R HA -0.096 4.244 4.340 0.001 0.000 0.232 67 R C 2.163 178.466 176.300 0.005 0.000 1.126 67 R CA 1.304 57.403 56.100 -0.001 0.000 0.963 67 R CB -0.678 29.626 30.300 0.007 0.000 0.858 67 R HN 0.533 nan 8.270 nan 0.000 0.435 68 G N -0.767 108.047 108.800 0.023 0.000 2.402 68 G HA2 -0.326 3.634 3.960 0.001 0.000 0.216 68 G HA3 -0.326 3.634 3.960 0.001 0.000 0.216 68 G C 1.225 176.147 174.900 0.036 0.000 1.162 68 G CA 1.182 46.303 45.100 0.034 0.000 0.777 68 G HN 0.479 nan 8.290 nan 0.000 0.539 69 H N 1.015 120.044 119.070 -0.069 0.000 2.321 69 H HA 0.002 4.558 4.556 0.001 0.000 0.300 69 H C 2.718 177.947 175.328 -0.165 0.000 1.087 69 H CA 2.018 57.998 56.048 -0.114 0.000 1.319 69 H CB -0.115 29.529 29.762 -0.197 0.000 1.379 69 H HN 0.269 nan 8.280 nan 0.000 0.501 70 S N -0.073 115.451 115.700 -0.294 0.000 2.368 70 S HA -0.101 4.370 4.470 0.001 0.000 0.225 70 S C 2.314 176.858 174.600 -0.094 0.000 1.030 70 S CA 1.328 59.377 58.200 -0.252 0.000 0.999 70 S CB -0.223 62.917 63.200 -0.099 0.000 0.844 70 S HN 0.398 nan 8.310 nan 0.000 0.459 71 I N 1.458 122.010 120.570 -0.030 0.000 2.179 71 I HA -0.193 3.977 4.170 0.001 0.000 0.242 71 I C 2.502 178.705 176.117 0.143 0.000 1.088 71 I CA 1.211 62.547 61.300 0.060 0.000 1.357 71 I CB -0.887 37.182 38.000 0.116 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.409 72 T N 1.391 115.999 114.554 0.090 0.000 2.759 72 T HA -0.215 4.136 4.350 0.001 0.000 0.269 72 T C 1.944 176.666 174.700 0.037 0.000 1.042 72 T CA 1.370 63.541 62.100 0.117 0.000 1.140 72 T CB -0.397 68.495 68.868 0.040 0.000 0.864 72 T HN 0.325 nan 8.240 nan 0.000 0.455 73 L N 0.348 121.508 121.223 -0.105 0.000 2.083 73 L HA -0.082 4.258 4.340 0.001 0.000 0.209 73 L C 2.262 179.081 176.870 -0.085 0.000 1.083 73 L CA 1.322 56.092 54.840 -0.117 0.000 0.752 73 L CB -0.339 41.682 42.059 -0.063 0.000 0.899 73 L HN 0.173 nan 8.230 nan 0.000 0.433 74 M N -1.359 118.219 119.600 -0.037 0.000 2.279 74 M HA -0.203 4.278 4.480 0.001 0.000 0.264 74 M C 2.058 178.300 176.300 -0.097 0.000 1.062 74 M CA 1.571 56.860 55.300 -0.019 0.000 1.099 74 M CB -1.123 31.430 32.600 -0.078 0.000 1.394 74 M HN 0.307 nan 8.290 nan 0.000 0.426 75 Y N 0.031 120.334 120.300 0.005 0.000 2.457 75 Y HA 0.055 4.606 4.550 0.001 0.000 0.292 75 Y C 2.458 178.265 175.900 -0.154 0.000 1.125 75 Y CA 0.991 59.087 58.100 -0.008 0.000 1.254 75 Y CB -0.646 37.823 38.460 0.014 0.000 1.012 75 Y HN 0.243 nan 8.280 nan 0.000 0.555 76 A N -0.223 122.459 122.820 -0.230 0.000 1.897 76 A HA -0.071 4.249 4.320 0.001 0.000 0.215 76 A C 2.129 179.135 177.584 -0.964 0.000 1.181 76 A CA 1.078 52.688 52.037 -0.713 0.000 0.620 76 A CB -0.829 17.468 19.000 -1.172 0.000 0.821 76 A HN 0.426 nan 8.150 nan 0.000 0.443 77 L N -0.905 119.945 121.223 -0.621 0.000 2.093 77 L HA -0.212 4.129 4.340 0.001 0.000 0.208 77 L C 2.826 179.276 176.870 -0.700 0.000 1.085 77 L CA 1.677 56.181 54.840 -0.560 0.000 0.755 77 L CB -0.515 41.336 42.059 -0.346 0.000 0.904 77 L HN 0.490 nan 8.230 nan 0.000 0.435 78 Q N 0.775 120.261 119.800 -0.523 0.000 2.096 78 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 78 Q C 1.996 177.873 176.000 -0.204 0.000 0.982 78 Q CA 1.878 57.485 55.803 -0.326 0.000 0.850 78 Q CB -0.266 28.533 28.738 0.102 0.000 0.901 78 Q HN 0.336 nan 8.270 nan 0.000 0.422 79 N N -0.556 118.044 118.700 -0.166 0.000 2.043 79 N HA -0.161 4.579 4.740 0.001 0.000 0.193 79 N C 1.381 176.910 175.510 0.030 0.000 1.037 79 N CA 1.631 54.655 53.050 -0.043 0.000 0.851 79 N CB -0.389 38.089 38.487 -0.014 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.426 121.330 119.950 -0.077 0.000 2.091 80 F HA -0.134 4.393 4.527 0.000 0.000 0.299 80 F C 2.413 178.100 175.800 -0.188 0.000 1.103 80 F CA 0.416 58.346 58.000 -0.116 0.000 1.228 80 F CB -1.006 37.906 39.000 -0.148 0.000 0.984 80 F HN 0.050 nan 8.300 nan 0.000 0.477 81 I N 0.285 120.786 120.570 -0.114 0.000 2.208 81 I HA -0.268 3.902 4.170 0.001 0.000 0.245 81 I C 1.948 178.012 176.117 -0.089 0.000 1.097 81 I CA 1.565 62.736 61.300 -0.216 0.000 1.363 81 I CB -1.294 36.419 38.000 -0.479 0.000 1.051 81 I HN 0.107 nan 8.210 nan 0.000 0.413 82 D N 0.376 120.747 120.400 -0.047 0.000 2.264 82 D HA -0.133 4.507 4.640 0.001 0.000 0.208 82 D C 1.866 178.178 176.300 0.021 0.000 0.966 82 D CA 0.745 54.751 54.000 0.010 0.000 0.864 82 D CB -0.036 40.786 40.800 0.038 0.000 0.933 82 D HN 0.376 nan 8.370 nan 0.000 0.499 83 Q N -0.180 119.639 119.800 0.031 0.000 2.280 83 Q HA 0.176 4.516 4.340 0.001 0.000 0.201 83 Q C 2.149 178.149 176.000 0.001 0.000 0.890 83 Q CA -0.131 55.692 55.803 0.033 0.000 0.947 83 Q CB 0.294 29.074 28.738 0.070 0.000 1.081 83 Q HN 0.374 nan 8.270 nan 0.000 0.502 84 L N 0.494 121.704 121.223 -0.022 0.000 2.191 84 L HA -0.182 4.158 4.340 0.001 0.000 0.212 84 L C 1.414 178.265 176.870 -0.030 0.000 1.103 84 L CA 1.012 55.823 54.840 -0.047 0.000 0.769 84 L CB -0.201 41.816 42.059 -0.071 0.000 0.908 84 L HN 0.119 nan 8.230 nan 0.000 0.438 85 D N -0.237 120.155 120.400 -0.013 0.000 2.219 85 D HA -0.100 4.540 4.640 0.001 0.000 0.205 85 D C 0.858 177.157 176.300 -0.002 0.000 0.970 85 D CA 0.931 54.928 54.000 -0.005 0.000 0.851 85 D CB -0.012 40.790 40.800 0.004 0.000 0.943 85 D HN 0.174 nan 8.370 nan 0.000 0.488 86 N N 0.222 118.922 118.700 0.000 0.000 2.623 86 N HA 0.087 4.828 4.740 0.001 0.000 0.256 86 N C -2.030 173.481 175.510 0.003 0.000 1.045 86 N CA -1.702 51.352 53.050 0.006 0.000 0.863 86 N CB 2.148 40.643 38.487 0.014 0.000 1.182 86 N HN -0.195 nan 8.380 nan 0.000 0.523 87 P HA -0.137 nan 4.420 nan 0.000 0.217 87 P C 0.455 177.763 177.300 0.014 0.000 1.148 87 P CA 1.161 64.259 63.100 -0.003 0.000 0.828 87 P CB 0.627 32.337 31.700 0.016 0.000 0.783 88 D N -0.157 120.271 120.400 0.047 0.000 2.178 88 D HA -0.112 4.528 4.640 0.001 0.000 0.202 88 D C 1.445 177.766 176.300 0.036 0.000 0.974 88 D CA 1.011 55.054 54.000 0.073 0.000 0.841 88 D CB -0.286 40.558 40.800 0.073 0.000 0.953 88 D HN 0.199 nan 8.370 nan 0.000 0.478 89 D N 0.186 120.600 120.400 0.023 0.000 2.213 89 D HA -0.055 4.585 4.640 0.001 0.000 0.205 89 D C 2.146 178.458 176.300 0.021 0.000 0.961 89 D CA 0.031 54.045 54.000 0.023 0.000 0.853 89 D CB -0.079 40.738 40.800 0.028 0.000 0.967 89 D HN 0.126 nan 8.370 nan 0.000 0.496 90 L N 0.754 121.976 121.223 -0.001 0.000 2.056 90 L HA -0.108 4.233 4.340 0.001 0.000 0.207 90 L C 2.087 178.914 176.870 -0.072 0.000 1.078 90 L CA 1.320 56.149 54.840 -0.019 0.000 0.749 90 L CB -0.456 41.561 42.059 -0.071 0.000 0.901 90 L HN -0.160 nan 8.230 nan 0.000 0.433 91 V N -0.144 119.698 119.914 -0.120 0.000 2.343 91 V HA -0.344 3.776 4.120 0.001 0.000 0.247 91 V C 2.879 178.899 176.094 -0.123 0.000 1.051 91 V CA 1.731 63.905 62.300 -0.211 0.000 1.036 91 V CB -1.003 30.597 31.823 -0.372 0.000 0.654 91 V HN 0.863 nan 8.190 nan 0.000 0.451 92 C N -1.365 117.906 119.300 -0.049 0.000 2.432 92 C HA -0.011 4.449 4.460 0.001 0.000 0.280 92 C C 2.586 177.569 174.990 -0.011 0.000 1.353 92 C CA 0.671 59.675 59.018 -0.023 0.000 1.766 92 C CB -1.036 26.703 27.740 -0.002 0.000 1.924 92 C HN 0.359 nan 8.230 nan 0.000 0.509 93 V N 0.937 120.876 119.914 0.041 0.000 2.649 93 V HA -0.025 4.096 4.120 0.001 0.000 0.248 93 V C 2.555 178.793 176.094 0.240 0.000 1.054 93 V CA 2.077 64.442 62.300 0.108 0.000 1.073 93 V CB -0.192 31.782 31.823 0.253 0.000 0.699 93 V HN 0.491 nan 8.190 nan 0.000 0.463 94 V N 0.408 120.425 119.914 0.171 0.000 2.358 94 V HA -0.225 3.896 4.120 0.001 0.000 0.246 94 V C 2.469 178.603 176.094 0.066 0.000 1.047 94 V CA 2.460 64.821 62.300 0.102 0.000 1.035 94 V CB -0.671 31.023 31.823 -0.215 0.000 0.658 94 V HN 0.637 nan 8.190 nan 0.000 0.452 95 E N -0.222 119.967 120.200 -0.019 0.000 2.150 95 E HA -0.212 4.138 4.350 0.001 0.000 0.193 95 E C 2.272 178.868 176.600 -0.007 0.000 0.985 95 E CA 0.740 57.122 56.400 -0.030 0.000 0.814 95 E CB -0.135 29.533 29.700 -0.053 0.000 0.752 95 E HN 0.369 nan 8.360 nan 0.000 0.466 96 K N 0.933 121.305 120.400 -0.046 0.000 2.002 96 K HA -0.143 4.177 4.320 0.001 0.000 0.209 96 K C 1.786 178.331 176.600 -0.092 0.000 1.048 96 K CA 1.304 57.506 56.287 -0.141 0.000 0.930 96 K CB -0.229 32.082 32.500 -0.315 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.438 97 F N 1.110 121.153 119.950 0.155 0.000 2.293 97 F HA -0.001 4.527 4.527 0.001 0.000 0.300 97 F C 2.441 178.408 175.800 0.278 0.000 1.086 97 F CA 0.824 58.968 58.000 0.241 0.000 1.375 97 F CB -0.755 38.450 39.000 0.340 0.000 1.045 97 F HN 0.118 nan 8.300 nan 0.000 0.516 98 A N -0.012 122.972 122.820 0.274 0.000 1.902 98 A HA -0.139 4.182 4.320 0.001 0.000 0.217 98 A C 2.412 180.089 177.584 0.155 0.000 1.181 98 A CA 1.907 54.018 52.037 0.123 0.000 0.623 98 A CB -1.229 17.759 19.000 -0.020 0.000 0.818 98 A HN 0.155 nan 8.150 nan 0.000 0.443 99 V N 0.954 120.931 119.914 0.105 0.000 2.332 99 V HA -0.350 3.771 4.120 0.001 0.000 0.248 99 V C 2.116 178.258 176.094 0.081 0.000 1.055 99 V CA 2.378 64.718 62.300 0.067 0.000 1.038 99 V CB -1.255 30.585 31.823 0.028 0.000 0.651 99 V HN 0.680 nan 8.190 nan 0.000 0.450 100 N N -0.831 117.941 118.700 0.119 0.000 2.272 100 N HA -0.192 4.548 4.740 0.001 0.000 0.185 100 N C 1.659 177.111 175.510 -0.097 0.000 1.014 100 N CA 1.428 54.498 53.050 0.034 0.000 0.870 100 N CB -0.162 38.380 38.487 0.090 0.000 0.975 100 N HN 0.645 nan 8.380 nan 0.000 0.433 101 H N -0.281 118.855 119.070 0.109 0.000 2.486 101 H HA 0.224 4.781 4.556 0.000 0.000 0.287 101 H C 1.791 177.133 175.328 0.023 0.000 1.010 101 H CA 0.276 56.372 56.048 0.080 0.000 1.324 101 H CB 0.240 30.081 29.762 0.131 0.000 1.446 101 H HN 0.118 nan 8.280 nan 0.000 0.537 102 I N 0.749 121.391 120.570 0.120 0.000 2.286 102 I HA -0.245 3.926 4.170 0.001 0.000 0.248 102 I C 2.308 178.448 176.117 0.039 0.000 1.115 102 I CA 1.734 63.070 61.300 0.060 0.000 1.392 102 I CB -0.312 37.711 38.000 0.039 0.000 1.065 102 I HN 0.427 nan 8.210 nan 0.000 0.418 103 T N -1.492 113.080 114.554 0.030 0.000 2.915 103 T HA -0.143 4.207 4.350 0.001 0.000 0.269 103 T C 1.811 176.518 174.700 0.011 0.000 1.071 103 T CA 0.850 62.959 62.100 0.016 0.000 1.132 103 T CB -0.239 68.633 68.868 0.007 0.000 0.878 103 T HN 0.118 nan 8.240 nan 0.000 0.479 104 R N 0.774 121.273 120.500 -0.002 0.000 2.356 104 R HA 0.306 4.646 4.340 0.001 0.000 0.234 104 R C 0.313 176.624 176.300 0.017 0.000 0.929 104 R CA -0.114 55.981 56.100 -0.009 0.000 1.084 104 R CB -0.154 30.098 30.300 -0.081 0.000 1.105 104 R HN 0.161 nan 8.270 nan 0.000 0.515 105 K N 0.223 120.642 120.400 0.032 0.000 3.129 105 K HA -0.166 4.154 4.320 0.001 0.000 0.273 105 K C -0.670 175.940 176.600 0.016 0.000 1.123 105 K CA 0.594 56.914 56.287 0.054 0.000 0.800 105 K CB -1.385 31.180 32.500 0.109 0.000 1.238 105 K HN 0.145 nan 8.250 nan 0.000 0.492 106 I N 1.583 122.138 120.570 -0.025 0.000 2.312 106 I HA 0.072 4.242 4.170 0.001 0.000 0.291 106 I C 1.466 177.604 176.117 0.035 0.000 1.031 106 I CA -0.268 60.997 61.300 -0.059 0.000 1.293 106 I CB 1.002 39.016 38.000 0.024 0.000 1.403 106 I HN 0.172 nan 8.210 nan 0.000 0.484 107 S N 4.945 120.670 115.700 0.042 0.000 2.669 107 S HA 0.524 4.994 4.470 0.001 0.000 0.270 107 S C 1.278 175.922 174.600 0.073 0.000 1.225 107 S CA -0.079 58.152 58.200 0.052 0.000 0.991 107 S CB 1.663 64.899 63.200 0.060 0.000 0.987 107 S HN 0.678 nan 8.310 nan 0.000 0.552 108 A N 1.537 124.381 122.820 0.040 0.000 1.908 108 A HA 0.103 4.423 4.320 0.001 0.000 0.218 108 A C 2.392 180.039 177.584 0.104 0.000 1.181 108 A CA 1.955 54.019 52.037 0.045 0.000 0.627 108 A CB -1.732 17.269 19.000 0.002 0.000 0.818 108 A HN 1.370 nan 8.150 nan 0.000 0.445 109 A N -0.457 122.412 122.820 0.081 0.000 1.902 109 A HA -0.173 4.148 4.320 0.001 0.000 0.217 109 A C 1.976 179.619 177.584 0.097 0.000 1.181 109 A CA 1.611 53.696 52.037 0.080 0.000 0.623 109 A CB -0.459 18.580 19.000 0.066 0.000 0.818 109 A HN 0.605 nan 8.150 nan 0.000 0.443 110 E N -1.673 118.594 120.200 0.110 0.000 2.158 110 E HA -0.098 4.253 4.350 0.001 0.000 0.191 110 E C 1.702 178.364 176.600 0.104 0.000 0.982 110 E CA 0.683 57.148 56.400 0.108 0.000 0.823 110 E CB -0.191 29.574 29.700 0.108 0.000 0.766 110 E HN 0.697 nan 8.360 nan 0.000 0.468 111 F N 1.364 121.304 119.950 -0.016 0.000 2.171 111 F HA -0.061 4.466 4.527 0.000 0.000 0.300 111 F C 2.193 177.977 175.800 -0.027 0.000 1.090 111 F CA 1.590 59.567 58.000 -0.039 0.000 1.293 111 F CB -0.293 38.659 39.000 -0.080 0.000 1.013 111 F HN -0.047 nan 8.300 nan 0.000 0.486 112 G N -0.075 108.815 108.800 0.150 0.000 2.535 112 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 112 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 112 G C 1.587 176.477 174.900 -0.018 0.000 1.122 112 G CA 0.437 45.580 45.100 0.071 0.000 0.769 112 G HN 0.339 nan 8.290 nan 0.000 0.549 113 K N -0.505 119.873 120.400 -0.035 0.000 2.515 113 K HA 0.059 4.380 4.320 0.001 0.000 0.196 113 K C 1.840 178.366 176.600 -0.123 0.000 1.038 113 K CA 0.072 56.331 56.287 -0.047 0.000 0.967 113 K CB 0.004 32.502 32.500 -0.002 0.000 0.780 113 K HN 0.321 nan 8.250 nan 0.000 0.483 114 I N 1.539 121.984 120.570 -0.207 0.000 2.928 114 I HA -0.149 4.021 4.170 0.001 0.000 0.266 114 I C 1.074 177.078 176.117 -0.189 0.000 1.234 114 I CA 1.023 62.156 61.300 -0.280 0.000 1.483 114 I CB -0.192 37.551 38.000 -0.428 0.000 1.097 114 I HN 0.142 nan 8.210 nan 0.000 0.455 115 N N 0.078 118.714 118.700 -0.108 0.000 2.104 115 N HA -0.162 4.579 4.740 0.001 0.000 0.190 115 N C 1.953 177.427 175.510 -0.060 0.000 1.024 115 N CA 1.161 54.181 53.050 -0.049 0.000 0.853 115 N CB -0.419 38.067 38.487 -0.002 0.000 1.008 115 N HN 0.496 nan 8.380 nan 0.000 0.424 116 G N 1.670 110.429 108.800 -0.069 0.000 2.459 116 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 116 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 116 G C -0.807 174.035 174.900 -0.097 0.000 1.183 116 G CA 0.669 45.730 45.100 -0.064 0.000 0.776 116 G HN 0.283 nan 8.290 nan 0.000 0.552 117 P HA -0.036 nan 4.420 nan 0.000 0.215 117 P C 1.948 179.135 177.300 -0.189 0.000 1.153 117 P CA 0.736 63.723 63.100 -0.188 0.000 0.853 117 P CB -0.052 31.477 31.700 -0.284 0.000 0.788 118 I N -0.529 119.923 120.570 -0.197 0.000 2.226 118 I HA -0.272 3.899 4.170 0.001 0.000 0.245 118 I C 2.446 178.466 176.117 -0.162 0.000 1.100 118 I CA 1.547 62.711 61.300 -0.226 0.000 1.374 118 I CB -0.440 37.433 38.000 -0.212 0.000 1.057 118 I HN -0.050 nan 8.210 nan 0.000 0.413 119 K N 1.385 121.736 120.400 -0.082 0.000 2.057 119 K HA -0.192 4.129 4.320 0.001 0.000 0.207 119 K C 2.108 178.689 176.600 -0.033 0.000 1.049 119 K CA 1.420 57.692 56.287 -0.024 0.000 0.931 119 K CB 0.079 32.582 32.500 0.004 0.000 0.714 119 K HN 0.199 nan 8.250 nan 0.000 0.440 120 K N 0.010 120.375 120.400 -0.059 0.000 2.057 120 K HA -0.086 4.235 4.320 0.001 0.000 0.206 120 K C 2.004 178.565 176.600 -0.066 0.000 1.050 120 K CA 1.350 57.605 56.287 -0.054 0.000 0.935 120 K CB -0.019 32.442 32.500 -0.065 0.000 0.715 120 K HN -0.012 nan 8.250 nan 0.000 0.439 121 V N 2.035 121.885 119.914 -0.108 0.000 2.358 121 V HA -0.221 3.899 4.120 0.001 0.000 0.246 121 V C 2.242 178.274 176.094 -0.103 0.000 1.047 121 V CA 1.515 63.741 62.300 -0.125 0.000 1.035 121 V CB -0.412 31.299 31.823 -0.187 0.000 0.658 121 V HN 0.261 nan 8.190 nan 0.000 0.452 122 L N 0.082 121.241 121.223 -0.106 0.000 2.017 122 L HA -0.145 4.195 4.340 0.001 0.000 0.208 122 L C 2.760 179.683 176.870 0.088 0.000 1.073 122 L CA 1.586 56.406 54.840 -0.032 0.000 0.745 122 L CB -0.821 41.230 42.059 -0.013 0.000 0.894 122 L HN 0.355 nan 8.230 nan 0.000 0.432 123 A N 0.186 123.038 122.820 0.052 0.000 1.940 123 A HA -0.242 4.079 4.320 0.001 0.000 0.219 123 A C 2.486 180.087 177.584 0.027 0.000 1.176 123 A CA 2.047 54.116 52.037 0.052 0.000 0.631 123 A CB -0.753 18.263 19.000 0.028 0.000 0.814 123 A HN 0.543 nan 8.150 nan 0.000 0.446 124 S N -0.707 114.996 115.700 0.005 0.000 2.474 124 S HA -0.066 4.404 4.470 0.001 0.000 0.235 124 S C 1.167 175.768 174.600 0.003 0.000 0.997 124 S CA 1.204 59.398 58.200 -0.008 0.000 0.949 124 S CB -0.094 63.089 63.200 -0.029 0.000 0.766 124 S HN 0.457 nan 8.310 nan 0.000 0.517 125 K N 1.330 121.758 120.400 0.048 0.000 2.440 125 K HA 0.279 4.599 4.320 0.001 0.000 0.206 125 K C 0.229 176.859 176.600 0.051 0.000 1.025 125 K CA -0.155 56.187 56.287 0.092 0.000 1.135 125 K CB -0.458 32.148 32.500 0.178 0.000 0.856 125 K HN 0.329 nan 8.250 nan 0.000 0.502 126 N N 0.596 119.283 118.700 -0.021 0.000 2.815 126 N HA -0.179 4.561 4.740 0.001 0.000 0.249 126 N C -1.472 173.843 175.510 -0.325 0.000 1.114 126 N CA 0.389 53.345 53.050 -0.156 0.000 0.717 126 N CB -1.482 36.870 38.487 -0.224 0.000 1.074 126 N HN 0.120 nan 8.380 nan 0.000 0.555 127 F N 0.472 120.382 119.950 -0.067 0.000 2.375 127 F HA 0.556 5.083 4.527 0.001 0.000 0.361 127 F C 1.534 177.409 175.800 0.126 0.000 1.117 127 F CA 0.047 58.011 58.000 -0.060 0.000 1.037 127 F CB 1.382 40.228 39.000 -0.256 0.000 1.192 127 F HN 0.002 nan 8.300 nan 0.000 0.452 128 G N 1.893 110.902 108.800 0.348 0.000 2.508 128 G HA2 0.059 4.020 3.960 0.001 0.000 0.278 128 G HA3 0.059 4.020 3.960 0.001 0.000 0.278 128 G C 0.433 175.489 174.900 0.261 0.000 1.389 128 G CA -0.363 44.884 45.100 0.245 0.000 1.050 128 G HN 0.553 nan 8.290 nan 0.000 0.522 129 D N -0.712 119.777 120.400 0.149 0.000 2.172 129 D HA -0.162 4.478 4.640 0.001 0.000 0.196 129 D C 2.150 178.507 176.300 0.096 0.000 0.999 129 D CA 1.393 55.459 54.000 0.110 0.000 0.856 129 D CB 0.022 40.860 40.800 0.063 0.000 0.934 129 D HN 0.516 nan 8.370 nan 0.000 0.453 130 K N -0.335 120.094 120.400 0.048 0.000 2.044 130 K HA -0.233 4.088 4.320 0.001 0.000 0.210 130 K C 1.822 178.347 176.600 -0.124 0.000 1.049 130 K CA 1.317 57.548 56.287 -0.095 0.000 0.927 130 K CB -0.248 32.113 32.500 -0.231 0.000 0.713 130 K HN 0.241 nan 8.250 nan 0.000 0.443 131 Y N 0.135 120.550 120.300 0.191 0.000 2.286 131 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 131 Y C 2.447 178.534 175.900 0.311 0.000 1.124 131 Y CA 0.957 59.219 58.100 0.269 0.000 1.178 131 Y CB -0.434 38.239 38.460 0.355 0.000 1.010 131 Y HN 0.199 nan 8.280 nan 0.000 0.536 132 A N 0.356 123.385 122.820 0.350 0.000 1.940 132 A HA -0.268 4.052 4.320 0.001 0.000 0.219 132 A C 2.037 179.752 177.584 0.218 0.000 1.176 132 A CA 2.130 54.322 52.037 0.258 0.000 0.631 132 A CB -0.875 18.217 19.000 0.153 0.000 0.814 132 A HN 0.510 nan 8.150 nan 0.000 0.446 133 N N 0.022 118.807 118.700 0.141 0.000 2.244 133 N HA -0.015 4.726 4.740 0.001 0.000 0.183 133 N C 1.681 177.227 175.510 0.060 0.000 1.016 133 N CA 1.599 54.697 53.050 0.079 0.000 0.866 133 N CB -0.334 38.172 38.487 0.032 0.000 0.980 133 N HN 0.346 nan 8.380 nan 0.000 0.430 134 A N -0.532 122.321 122.820 0.056 0.000 1.902 134 A HA -0.093 4.227 4.320 0.001 0.000 0.217 134 A C 1.957 179.485 177.584 -0.093 0.000 1.181 134 A CA 1.200 53.208 52.037 -0.049 0.000 0.623 134 A CB -1.235 17.715 19.000 -0.084 0.000 0.818 134 A HN 0.536 nan 8.150 nan 0.000 0.443 135 W N -0.289 121.030 121.300 0.030 0.000 2.402 135 W HA 0.032 4.692 4.660 0.000 0.000 0.286 135 W C 2.688 179.209 176.519 0.004 0.000 1.221 135 W CA 1.287 58.644 57.345 0.020 0.000 1.257 135 W CB -0.153 29.326 29.460 0.032 0.000 1.120 135 W HN 0.385 nan 8.180 nan 0.000 0.551 136 A N 0.262 123.196 122.820 0.191 0.000 1.972 136 A HA -0.190 4.130 4.320 0.001 0.000 0.219 136 A C 1.934 179.546 177.584 0.048 0.000 1.169 136 A CA 1.483 53.587 52.037 0.111 0.000 0.635 136 A CB -0.478 18.570 19.000 0.080 0.000 0.810 136 A HN 0.262 nan 8.150 nan 0.000 0.446 137 K N -1.042 119.359 120.400 0.001 0.000 2.155 137 K HA -0.021 4.300 4.320 0.001 0.000 0.203 137 K C 1.826 178.375 176.600 -0.085 0.000 1.052 137 K CA 1.011 57.269 56.287 -0.048 0.000 0.948 137 K CB -0.256 32.200 32.500 -0.073 0.000 0.728 137 K HN 0.423 nan 8.250 nan 0.000 0.448 138 L N 1.019 122.177 121.223 -0.108 0.000 2.072 138 L HA -0.098 4.242 4.340 0.001 0.000 0.205 138 L C 1.992 178.810 176.870 -0.088 0.000 1.079 138 L CA 1.354 56.097 54.840 -0.162 0.000 0.752 138 L CB -0.303 41.612 42.059 -0.240 0.000 0.906 138 L HN -0.173 nan 8.230 nan 0.000 0.436 139 V N 0.272 120.215 119.914 0.048 0.000 2.490 139 V HA -0.273 3.848 4.120 0.001 0.000 0.250 139 V C 2.795 178.928 176.094 0.064 0.000 1.061 139 V CA 1.460 63.846 62.300 0.145 0.000 1.064 139 V CB -1.331 30.610 31.823 0.197 0.000 0.670 139 V HN 0.597 nan 8.190 nan 0.000 0.461 140 A N -0.210 122.614 122.820 0.005 0.000 2.019 140 A HA -0.145 4.176 4.320 0.001 0.000 0.219 140 A C 2.358 179.884 177.584 -0.096 0.000 1.164 140 A CA 1.916 53.935 52.037 -0.030 0.000 0.644 140 A CB -0.529 18.452 19.000 -0.030 0.000 0.805 140 A HN 0.376 nan 8.150 nan 0.000 0.449 141 V N -0.482 119.345 119.914 -0.146 0.000 2.358 141 V HA -0.208 3.912 4.120 0.001 0.000 0.246 141 V C 2.530 178.472 176.094 -0.252 0.000 1.047 141 V CA 1.934 64.108 62.300 -0.209 0.000 1.035 141 V CB -0.748 30.910 31.823 -0.274 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 V N -0.370 119.373 119.914 -0.286 0.000 2.358 142 V HA -0.285 3.835 4.120 0.001 0.000 0.246 142 V C 2.448 178.287 176.094 -0.426 0.000 1.047 142 V CA 1.836 63.900 62.300 -0.395 0.000 1.035 142 V CB -0.795 30.720 31.823 -0.512 0.000 0.658 142 V HN 0.563 nan 8.190 nan 0.000 0.452 143 Q N 0.175 119.790 119.800 -0.308 0.000 2.135 143 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 143 Q C 2.345 178.249 176.000 -0.160 0.000 0.981 143 Q CA 1.744 57.418 55.803 -0.215 0.000 0.856 143 Q CB -0.437 28.268 28.738 -0.055 0.000 0.902 143 Q HN 0.677 nan 8.270 nan 0.000 0.425 144 A N 0.613 123.346 122.820 -0.145 0.000 2.121 144 A HA 0.007 4.327 4.320 0.001 0.000 0.218 144 A C 2.004 179.517 177.584 -0.118 0.000 1.154 144 A CA 1.353 53.323 52.037 -0.112 0.000 0.679 144 A CB -0.276 18.659 19.000 -0.109 0.000 0.795 144 A HN 0.358 nan 8.150 nan 0.000 0.458 145 A N -1.156 121.567 122.820 -0.160 0.000 2.308 145 A HA 0.554 4.874 4.320 0.001 0.000 0.217 145 A C 0.833 178.346 177.584 -0.119 0.000 1.216 145 A CA -0.209 51.746 52.037 -0.137 0.000 0.864 145 A CB -0.097 18.809 19.000 -0.157 0.000 0.902 145 A HN 0.399 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.140 121.223 -0.138 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 146 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502