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 1rez_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.219 0.000 1.064 2 V N 5.462 125.373 119.914 -0.006 0.000 2.318 2 V HA 0.375 4.499 4.120 0.006 0.000 0.271 2 V C -0.066 176.078 176.094 0.083 0.000 1.030 2 V CA -0.507 61.849 62.300 0.093 0.000 0.844 2 V CB 0.014 31.878 31.823 0.069 0.000 1.015 2 V HN 0.555 nan 8.190 nan 0.000 0.460 3 F N 2.697 122.655 119.950 0.013 0.000 2.490 3 F HA 0.270 4.800 4.527 0.005 0.000 0.336 3 F C 1.177 176.956 175.800 -0.035 0.000 1.178 3 F CA 0.109 58.082 58.000 -0.046 0.000 1.301 3 F CB 0.569 39.490 39.000 -0.133 0.000 1.175 3 F HN 0.400 nan 8.300 nan 0.000 0.593 4 E N 1.204 121.485 120.200 0.135 0.000 2.283 4 E HA 0.160 4.514 4.350 0.006 0.000 0.271 4 E C 1.061 177.631 176.600 -0.050 0.000 1.031 4 E CA -0.434 56.003 56.400 0.061 0.000 0.868 4 E CB 1.045 30.764 29.700 0.030 0.000 1.094 4 E HN 0.550 nan 8.360 nan 0.000 0.401 5 R N 1.552 122.008 120.500 -0.074 0.000 2.122 5 R HA -0.210 4.133 4.340 0.006 0.000 0.236 5 R C 1.801 178.004 176.300 -0.162 0.000 1.129 5 R CA 2.500 58.478 56.100 -0.203 0.000 0.925 5 R CB -0.478 29.837 30.300 0.025 0.000 0.850 5 R HN 0.582 nan 8.270 nan 0.000 0.431 6 c N 0.518 119.084 118.600 -0.057 0.000 2.432 6 c HA -0.013 4.560 4.570 0.006 0.000 0.280 6 c C 2.521 176.592 174.090 -0.031 0.000 1.353 6 c CA 0.562 56.871 56.329 -0.035 0.000 1.766 6 c CB -0.839 41.666 42.510 -0.008 0.000 1.924 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.666 120.861 120.200 -0.008 0.000 2.051 7 E HA -0.230 4.124 4.350 0.006 0.000 0.192 7 E C 2.059 178.695 176.600 0.060 0.000 0.991 7 E CA 1.110 57.544 56.400 0.057 0.000 0.799 7 E CB -0.162 29.608 29.700 0.116 0.000 0.748 7 E HN 0.520 nan 8.360 nan 0.000 0.449 8 L N 0.813 122.004 121.223 -0.053 0.000 2.093 8 L HA -0.035 4.309 4.340 0.006 0.000 0.208 8 L C 2.246 178.970 176.870 -0.243 0.000 1.085 8 L CA 2.041 56.685 54.840 -0.325 0.000 0.755 8 L CB -0.669 41.003 42.059 -0.645 0.000 0.904 8 L HN 0.145 nan 8.230 nan 0.000 0.435 9 A N -0.228 122.492 122.820 -0.167 0.000 1.883 9 A HA -0.237 4.086 4.320 0.006 0.000 0.217 9 A C 2.441 179.988 177.584 -0.061 0.000 1.186 9 A CA 1.946 53.929 52.037 -0.090 0.000 0.624 9 A CB -0.566 18.409 19.000 -0.041 0.000 0.822 9 A HN 0.510 nan 8.150 nan 0.000 0.444 10 R N -1.111 119.363 120.500 -0.043 0.000 2.092 10 R HA -0.070 4.273 4.340 0.006 0.000 0.231 10 R C 2.259 178.539 176.300 -0.034 0.000 1.119 10 R CA 1.692 57.777 56.100 -0.024 0.000 0.970 10 R CB -0.660 29.637 30.300 -0.006 0.000 0.864 10 R HN 0.556 nan 8.270 nan 0.000 0.440 11 T N 1.728 116.255 114.554 -0.044 0.000 2.708 11 T HA -0.078 4.275 4.350 0.006 0.000 0.266 11 T C 1.907 176.546 174.700 -0.101 0.000 1.037 11 T CA 1.010 63.081 62.100 -0.049 0.000 1.146 11 T CB -0.137 68.714 68.868 -0.029 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.560 121.695 121.223 -0.146 0.000 2.083 12 L HA -0.081 4.263 4.340 0.006 0.000 0.209 12 L C 2.685 179.474 176.870 -0.135 0.000 1.083 12 L CA 1.305 56.040 54.840 -0.174 0.000 0.752 12 L CB -0.465 41.483 42.059 -0.184 0.000 0.899 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 K N 0.314 120.667 120.400 -0.079 0.000 2.057 13 K HA -0.194 4.129 4.320 0.006 0.000 0.207 13 K C 2.341 178.914 176.600 -0.046 0.000 1.049 13 K CA 1.259 57.519 56.287 -0.044 0.000 0.931 13 K CB -0.005 32.484 32.500 -0.017 0.000 0.714 13 K HN 0.080 nan 8.250 nan 0.000 0.440 14 R N 0.168 120.639 120.500 -0.047 0.000 2.115 14 R HA -0.017 4.326 4.340 0.006 0.000 0.230 14 R C 1.597 177.864 176.300 -0.056 0.000 1.111 14 R CA 1.002 57.079 56.100 -0.039 0.000 0.976 14 R CB -0.037 30.246 30.300 -0.029 0.000 0.870 14 R HN 0.232 nan 8.270 nan 0.000 0.445 15 L N -0.211 120.960 121.223 -0.088 0.000 2.627 15 L HA 0.183 4.526 4.340 0.006 0.000 0.232 15 L C 0.844 177.622 176.870 -0.152 0.000 1.150 15 L CA 0.300 55.069 54.840 -0.119 0.000 0.917 15 L CB 0.432 42.404 42.059 -0.145 0.000 1.104 15 L HN 0.414 nan 8.230 nan 0.000 0.445 16 G N -0.301 108.433 108.800 -0.110 0.000 2.176 16 G HA2 -0.293 3.670 3.960 0.006 0.000 0.252 16 G HA3 -0.293 3.670 3.960 0.006 0.000 0.252 16 G C 0.809 175.644 174.900 -0.108 0.000 1.024 16 G CA 0.269 45.320 45.100 -0.082 0.000 0.755 16 G HN 0.195 nan 8.290 nan 0.000 0.507 17 M N -0.070 119.420 119.600 -0.183 0.000 2.514 17 M HA 0.136 4.620 4.480 0.006 0.000 0.258 17 M C 0.841 177.195 176.300 0.089 0.000 1.119 17 M CA 0.233 55.382 55.300 -0.251 0.000 1.111 17 M CB -0.398 31.796 32.600 -0.676 0.000 1.390 17 M HN 0.243 nan 8.290 nan 0.000 0.475 18 D N 1.051 121.504 120.400 0.088 0.000 2.346 18 D HA 0.325 4.969 4.640 0.006 0.000 0.260 18 D C 1.195 177.591 176.300 0.161 0.000 1.252 18 D CA 1.308 55.398 54.000 0.150 0.000 0.895 18 D CB 0.265 41.116 40.800 0.085 0.000 1.097 18 D HN 0.555 nan 8.370 nan 0.000 0.489 19 G N 3.539 112.453 108.800 0.190 0.000 2.176 19 G HA2 -0.329 3.635 3.960 0.006 0.000 0.253 19 G HA3 -0.329 3.635 3.960 0.006 0.000 0.253 19 G C 0.284 175.274 174.900 0.149 0.000 0.979 19 G CA 0.125 45.302 45.100 0.128 0.000 0.641 19 G HN 0.580 nan 8.290 nan 0.000 0.530 20 Y N 1.787 122.169 120.300 0.136 0.000 2.650 20 Y HA 0.291 4.845 4.550 0.006 0.000 0.331 20 Y C 1.584 177.542 175.900 0.097 0.000 1.165 20 Y CA 0.848 59.021 58.100 0.122 0.000 1.473 20 Y CB 0.208 38.764 38.460 0.161 0.000 1.224 20 Y HN 0.458 nan 8.280 nan 0.000 0.533 21 R N 4.029 124.245 120.500 -0.473 0.000 3.610 21 R HA -0.260 4.083 4.340 0.006 0.000 0.274 21 R C 0.912 177.122 176.300 -0.151 0.000 1.123 21 R CA 1.001 56.908 56.100 -0.321 0.000 0.747 21 R CB -1.706 28.421 30.300 -0.290 0.000 1.149 21 R HN 1.496 nan 8.270 nan 0.000 0.471 22 G N -0.747 107.998 108.800 -0.092 0.000 2.159 22 G HA2 -0.304 3.659 3.960 0.006 0.000 0.256 22 G HA3 -0.304 3.659 3.960 0.006 0.000 0.256 22 G C 0.203 175.062 174.900 -0.068 0.000 0.977 22 G CA 0.342 45.406 45.100 -0.061 0.000 0.652 22 G HN 0.416 nan 8.290 nan 0.000 0.531 23 I N 2.484 123.011 120.570 -0.071 0.000 2.325 23 I HA 0.392 4.565 4.170 0.006 0.000 0.291 23 I C 1.243 177.325 176.117 -0.059 0.000 1.019 23 I CA -0.177 60.999 61.300 -0.207 0.000 1.302 23 I CB 1.405 39.069 38.000 -0.561 0.000 1.401 23 I HN 0.325 nan 8.210 nan 0.000 0.485 24 S N 5.616 121.282 115.700 -0.057 0.000 2.593 24 S HA 0.118 4.592 4.470 0.006 0.000 0.269 24 S C 0.933 175.614 174.600 0.135 0.000 1.334 24 S CA -0.681 57.552 58.200 0.056 0.000 1.015 24 S CB 1.259 64.490 63.200 0.053 0.000 0.912 24 S HN 0.586 nan 8.310 nan 0.000 0.541 25 L N 2.227 123.572 121.223 0.203 0.000 2.079 25 L HA 0.013 4.356 4.340 0.006 0.000 0.210 25 L C 2.692 179.682 176.870 0.201 0.000 1.081 25 L CA 2.314 57.303 54.840 0.248 0.000 0.752 25 L CB -1.745 40.401 42.059 0.144 0.000 0.896 25 L HN 0.982 nan 8.230 nan 0.000 0.433 26 A N -0.781 122.130 122.820 0.151 0.000 1.940 26 A HA -0.235 4.089 4.320 0.006 0.000 0.219 26 A C 2.138 179.790 177.584 0.113 0.000 1.176 26 A CA 1.934 54.070 52.037 0.164 0.000 0.631 26 A CB -0.660 18.444 19.000 0.174 0.000 0.814 26 A HN 0.591 nan 8.150 nan 0.000 0.446 27 N N -1.264 117.479 118.700 0.071 0.000 2.171 27 N HA -0.139 4.605 4.740 0.006 0.000 0.184 27 N C 1.608 177.095 175.510 -0.037 0.000 1.021 27 N CA 1.205 54.277 53.050 0.037 0.000 0.854 27 N CB -0.405 38.039 38.487 -0.073 0.000 0.994 27 N HN 0.770 nan 8.380 nan 0.000 0.426 28 W N 1.074 122.340 121.300 -0.057 0.000 2.363 28 W HA -0.000 4.663 4.660 0.005 0.000 0.296 28 W C 2.347 178.844 176.519 -0.035 0.000 1.212 28 W CA 0.207 57.490 57.345 -0.103 0.000 1.260 28 W CB -0.069 29.328 29.460 -0.105 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.940 118.779 119.600 0.199 0.000 2.132 29 M HA -0.185 4.299 4.480 0.006 0.000 0.263 29 M C 2.215 178.494 176.300 -0.035 0.000 1.065 29 M CA 1.171 56.545 55.300 0.123 0.000 1.122 29 M CB -1.891 30.800 32.600 0.152 0.000 1.365 29 M HN 0.186 nan 8.290 nan 0.000 0.411 30 c N 1.350 119.755 118.600 -0.325 0.000 2.429 30 c HA -0.155 4.418 4.570 0.006 0.000 0.277 30 c C 2.863 176.918 174.090 -0.059 0.000 1.262 30 c CA 1.339 57.290 56.329 -0.630 0.000 1.733 30 c CB -1.210 40.993 42.510 -0.512 0.000 2.010 30 c HN 0.612 nan 8.230 nan 0.000 0.483 31 L N 1.978 123.264 121.223 0.105 0.000 2.156 31 L HA 0.253 4.597 4.340 0.006 0.000 0.208 31 L C 2.415 179.356 176.870 0.117 0.000 1.095 31 L CA 2.444 57.389 54.840 0.175 0.000 0.770 31 L CB -1.520 40.606 42.059 0.111 0.000 0.914 31 L HN 0.212 nan 8.230 nan 0.000 0.439 32 A N 0.363 123.249 122.820 0.110 0.000 1.902 32 A HA -0.196 4.128 4.320 0.006 0.000 0.217 32 A C 2.351 179.895 177.584 -0.066 0.000 1.181 32 A CA 1.920 53.987 52.037 0.051 0.000 0.623 32 A CB -0.650 18.396 19.000 0.077 0.000 0.818 32 A HN 0.504 nan 8.150 nan 0.000 0.443 33 K N -0.654 119.633 120.400 -0.188 0.000 2.009 33 K HA -0.184 4.140 4.320 0.006 0.000 0.210 33 K C 1.534 177.705 176.600 -0.716 0.000 1.049 33 K CA 2.076 57.892 56.287 -0.784 0.000 0.929 33 K CB -0.642 31.449 32.500 -0.682 0.000 0.714 33 K HN 0.643 nan 8.250 nan 0.000 0.440 34 W N 0.881 122.132 121.300 -0.081 0.000 2.770 34 W HA 0.098 4.760 4.660 0.003 0.000 0.256 34 W C 1.969 178.497 176.519 0.016 0.000 1.291 34 W CA 0.020 57.349 57.345 -0.026 0.000 1.396 34 W CB 0.305 29.764 29.460 -0.002 0.000 1.114 34 W HN 0.118 nan 8.180 nan 0.000 0.637 35 E N -0.328 119.978 120.200 0.176 0.000 2.122 35 E HA -0.079 4.274 4.350 0.006 0.000 0.190 35 E C 1.913 178.574 176.600 0.103 0.000 0.977 35 E CA 1.662 58.177 56.400 0.191 0.000 0.820 35 E CB -0.158 29.697 29.700 0.257 0.000 0.770 35 E HN 0.308 nan 8.360 nan 0.000 0.462 36 S N -2.325 113.377 115.700 0.003 0.000 2.744 36 S HA 0.301 4.774 4.470 0.006 0.000 0.265 36 S C 1.336 175.872 174.600 -0.107 0.000 1.065 36 S CA 0.479 58.665 58.200 -0.023 0.000 1.191 36 S CB 1.061 64.255 63.200 -0.010 0.000 1.150 36 S HN 0.218 nan 8.310 nan 0.000 0.646 37 G N 1.319 109.954 108.800 -0.275 0.000 2.176 37 G HA2 -0.297 3.666 3.960 0.006 0.000 0.252 37 G HA3 -0.297 3.666 3.960 0.006 0.000 0.252 37 G C 0.300 175.009 174.900 -0.319 0.000 1.024 37 G CA 0.135 44.976 45.100 -0.432 0.000 0.755 37 G HN 0.875 nan 8.290 nan 0.000 0.507 38 Y N -2.885 117.353 120.300 -0.104 0.000 4.668 38 Y HA -0.192 4.362 4.550 0.007 0.000 0.234 38 Y C 0.879 176.790 175.900 0.018 0.000 1.056 38 Y CA 0.402 58.455 58.100 -0.078 0.000 2.025 38 Y CB -2.225 36.222 38.460 -0.023 0.000 1.613 38 Y HN 0.673 nan 8.280 nan 0.000 0.653 39 N N 1.024 119.790 118.700 0.110 0.000 2.426 39 N HA 0.259 5.002 4.740 0.006 0.000 0.257 39 N C 1.084 176.646 175.510 0.086 0.000 1.002 39 N CA 0.544 53.656 53.050 0.102 0.000 0.942 39 N CB 1.199 39.718 38.487 0.053 0.000 1.112 39 N HN 0.258 nan 8.380 nan 0.000 0.499 40 T N 1.191 115.819 114.554 0.123 0.000 3.035 40 T HA 0.002 4.355 4.350 0.006 0.000 0.268 40 T C 1.131 175.890 174.700 0.097 0.000 1.109 40 T CA 0.960 63.124 62.100 0.107 0.000 1.119 40 T CB -0.001 68.956 68.868 0.149 0.000 0.900 40 T HN 0.497 nan 8.240 nan 0.000 0.503 41 R N 1.038 121.589 120.500 0.085 0.000 2.334 41 R HA 0.540 4.883 4.340 0.006 0.000 0.216 41 R C 0.848 177.198 176.300 0.084 0.000 0.905 41 R CA 0.045 56.196 56.100 0.086 0.000 1.064 41 R CB 0.175 30.513 30.300 0.063 0.000 1.046 41 R HN 0.410 nan 8.270 nan 0.000 0.508 42 A N 1.282 124.148 122.820 0.075 0.000 2.520 42 A HA 0.191 4.514 4.320 0.006 0.000 0.245 42 A C -0.084 177.536 177.584 0.061 0.000 1.072 42 A CA 0.742 52.815 52.037 0.061 0.000 0.761 42 A CB 0.323 19.356 19.000 0.054 0.000 1.004 42 A HN 0.086 nan 8.150 nan 0.000 0.499 43 T N 2.991 117.557 114.554 0.021 0.000 2.921 43 T HA 0.488 4.841 4.350 0.006 0.000 0.297 43 T C -0.825 173.850 174.700 -0.042 0.000 1.013 43 T CA -0.493 61.570 62.100 -0.062 0.000 0.990 43 T CB 0.888 69.704 68.868 -0.087 0.000 1.023 43 T HN 0.754 nan 8.240 nan 0.000 0.447 44 N N 1.635 120.297 118.700 -0.063 0.000 2.410 44 N HA 0.411 5.154 4.740 0.006 0.000 0.287 44 N C -1.831 173.691 175.510 0.020 0.000 1.044 44 N CA -0.689 52.364 53.050 0.005 0.000 0.881 44 N CB 1.798 40.301 38.487 0.027 0.000 1.405 44 N HN 0.544 nan 8.380 nan 0.000 0.490 45 Y N 2.373 122.630 120.300 -0.072 0.000 2.330 45 Y HA 0.395 4.947 4.550 0.004 0.000 0.336 45 Y C -0.573 175.312 175.900 -0.026 0.000 1.036 45 Y CA -0.855 57.208 58.100 -0.062 0.000 1.125 45 Y CB 0.830 39.258 38.460 -0.053 0.000 1.194 45 Y HN 0.450 nan 8.280 nan 0.000 0.469 46 N N 4.884 123.205 118.700 -0.632 0.000 2.527 46 N HA 0.223 4.967 4.740 0.006 0.000 0.236 46 N C 0.335 175.341 175.510 -0.840 0.000 0.999 46 N CA 0.487 53.233 53.050 -0.507 0.000 0.935 46 N CB 1.390 39.714 38.487 -0.272 0.000 1.132 46 N HN 0.936 nan 8.380 nan 0.000 0.511 47 A N 3.221 125.675 122.820 -0.610 0.000 1.972 47 A HA -0.043 4.281 4.320 0.006 0.000 0.219 47 A C 1.902 179.370 177.584 -0.193 0.000 1.169 47 A CA 1.804 53.632 52.037 -0.347 0.000 0.635 47 A CB -0.763 18.223 19.000 -0.022 0.000 0.810 47 A HN 0.662 nan 8.150 nan 0.000 0.446 48 G N 0.671 109.373 108.800 -0.164 0.000 2.433 48 G HA2 -0.231 3.732 3.960 0.006 0.000 0.216 48 G HA3 -0.231 3.732 3.960 0.006 0.000 0.216 48 G C 1.081 175.924 174.900 -0.095 0.000 1.186 48 G CA 1.359 46.402 45.100 -0.095 0.000 0.779 48 G HN 0.694 nan 8.290 nan 0.000 0.543 49 D N -0.927 119.396 120.400 -0.129 0.000 2.349 49 D HA 0.039 4.682 4.640 0.006 0.000 0.214 49 D C 0.874 177.107 176.300 -0.112 0.000 1.063 49 D CA -0.562 53.377 54.000 -0.100 0.000 0.847 49 D CB -0.346 40.407 40.800 -0.078 0.000 0.933 49 D HN 0.301 nan 8.370 nan 0.000 0.513 50 R N -0.222 120.174 120.500 -0.173 0.000 3.264 50 R HA -0.141 4.202 4.340 0.006 0.000 0.251 50 R C -0.574 175.717 176.300 -0.015 0.000 0.971 50 R CA 0.922 56.972 56.100 -0.083 0.000 0.658 50 R CB -2.672 27.657 30.300 0.049 0.000 1.095 50 R HN 0.527 nan 8.270 nan 0.000 0.443 51 S N -1.882 113.744 115.700 -0.125 0.000 2.595 51 S HA 0.757 5.231 4.470 0.006 0.000 0.281 51 S C -0.229 174.378 174.600 0.012 0.000 1.117 51 S CA -0.773 57.422 58.200 -0.007 0.000 0.873 51 S CB 3.007 66.175 63.200 -0.054 0.000 1.108 51 S HN 0.091 nan 8.310 nan 0.000 0.477 52 T N 1.536 116.147 114.554 0.095 0.000 2.893 52 T HA 0.595 4.949 4.350 0.006 0.000 0.291 52 T C -1.699 172.962 174.700 -0.065 0.000 1.028 52 T CA -0.610 61.480 62.100 -0.018 0.000 0.995 52 T CB 1.455 70.217 68.868 -0.177 0.000 1.051 52 T HN 0.622 nan 8.240 nan 0.000 0.470 53 D N 1.200 121.530 120.400 -0.118 0.000 2.233 53 D HA 0.450 5.093 4.640 0.006 0.000 0.240 53 D C -1.076 175.169 176.300 -0.092 0.000 1.074 53 D CA -0.052 53.964 54.000 0.025 0.000 0.838 53 D CB 0.764 41.620 40.800 0.093 0.000 1.124 53 D HN 0.389 nan 8.370 nan 0.000 0.475 54 Y N 0.916 121.317 120.300 0.169 0.000 2.393 54 Y HA 0.545 5.099 4.550 0.007 0.000 0.341 54 Y C 1.223 177.216 175.900 0.154 0.000 0.988 54 Y CA -0.332 57.856 58.100 0.147 0.000 1.078 54 Y CB 2.032 40.572 38.460 0.135 0.000 1.203 54 Y HN 0.604 nan 8.280 nan 0.000 0.453 55 G N 1.974 110.940 108.800 0.276 0.000 2.693 55 G HA2 -0.310 3.653 3.960 0.006 0.000 0.226 55 G HA3 -0.310 3.653 3.960 0.006 0.000 0.226 55 G C 0.613 175.572 174.900 0.099 0.000 1.354 55 G CA -0.013 45.194 45.100 0.180 0.000 0.873 55 G HN 0.881 nan 8.290 nan 0.000 0.562 56 I N -0.980 119.573 120.570 -0.028 0.000 2.454 56 I HA 0.042 4.215 4.170 0.006 0.000 0.254 56 I C 1.938 177.876 176.117 -0.297 0.000 1.156 56 I CA 1.689 62.854 61.300 -0.225 0.000 1.433 56 I CB -0.141 37.592 38.000 -0.444 0.000 1.082 56 I HN 0.373 nan 8.210 nan 0.000 0.432 57 F N 0.722 120.754 119.950 0.137 0.000 2.695 57 F HA 0.225 4.756 4.527 0.007 0.000 0.303 57 F C 0.753 176.807 175.800 0.424 0.000 1.091 57 F CA -0.433 57.695 58.000 0.214 0.000 1.300 57 F CB -0.160 38.965 39.000 0.209 0.000 1.071 57 F HN -0.000 nan 8.300 nan 0.000 0.578 58 Q N 0.979 121.031 119.800 0.420 0.000 2.443 58 Q HA -0.215 4.129 4.340 0.006 0.000 0.337 58 Q C -0.342 175.895 176.000 0.394 0.000 1.401 58 Q CA 0.601 56.621 55.803 0.362 0.000 0.943 58 Q CB -1.890 27.038 28.738 0.316 0.000 1.177 58 Q HN 0.443 nan 8.270 nan 0.000 0.394 59 I N 1.116 121.931 120.570 0.408 0.000 2.441 59 I HA 0.089 4.262 4.170 0.006 0.000 0.287 59 I C 1.287 177.650 176.117 0.410 0.000 1.049 59 I CA -0.086 61.435 61.300 0.368 0.000 1.381 59 I CB 0.674 38.872 38.000 0.330 0.000 1.409 59 I HN 0.156 nan 8.210 nan 0.000 0.523 60 N N 3.984 122.947 118.700 0.438 0.000 2.497 60 N HA -0.030 4.714 4.740 0.006 0.000 0.268 60 N C 1.029 176.733 175.510 0.323 0.000 1.171 60 N CA 0.004 53.276 53.050 0.369 0.000 0.948 60 N CB 1.056 39.757 38.487 0.356 0.000 1.069 60 N HN 0.730 nan 8.380 nan 0.000 0.460 61 S N 3.343 119.201 115.700 0.264 0.000 2.555 61 S HA -0.087 4.386 4.470 0.006 0.000 0.230 61 S C 1.658 176.248 174.600 -0.017 0.000 0.978 61 S CA 0.311 58.624 58.200 0.188 0.000 0.934 61 S CB 0.055 63.440 63.200 0.307 0.000 0.766 61 S HN 0.721 nan 8.310 nan 0.000 0.533 62 R N -0.169 120.228 120.500 -0.172 0.000 2.127 62 R HA 0.086 4.430 4.340 0.006 0.000 0.217 62 R C 1.096 176.988 176.300 -0.680 0.000 1.074 62 R CA 1.090 56.905 56.100 -0.476 0.000 0.991 62 R CB -0.102 29.763 30.300 -0.725 0.000 0.895 62 R HN 0.543 nan 8.270 nan 0.000 0.450 63 Y N -2.872 117.212 120.300 -0.360 0.000 2.581 63 Y HA 0.194 4.747 4.550 0.005 0.000 0.271 63 Y C 1.037 176.409 175.900 -0.881 0.000 1.100 63 Y CA -0.197 57.434 58.100 -0.782 0.000 1.281 63 Y CB 0.100 37.782 38.460 -1.296 0.000 1.237 63 Y HN 0.030 nan 8.280 nan 0.000 0.514 64 W N -0.800 120.570 121.300 0.116 0.000 2.893 64 W HA 0.302 4.965 4.660 0.005 0.000 0.253 64 W C 0.425 176.950 176.519 0.011 0.000 1.171 64 W CA -0.142 57.234 57.345 0.053 0.000 1.480 64 W CB 0.076 29.577 29.460 0.069 0.000 0.963 64 W HN -0.059 nan 8.180 nan 0.000 0.637 65 c N 0.149 118.874 118.600 0.207 0.000 2.779 65 c HA 0.707 5.281 4.570 0.006 0.000 0.314 65 c C -0.520 173.584 174.090 0.024 0.000 1.231 65 c CA -1.172 55.214 56.329 0.095 0.000 1.652 65 c CB 1.058 43.613 42.510 0.076 0.000 2.198 65 c HN 0.182 nan 8.230 nan 0.000 0.483 66 N N 1.048 119.740 118.700 -0.014 0.000 2.444 66 N HA 0.418 5.161 4.740 0.006 0.000 0.262 66 N C 0.021 175.505 175.510 -0.043 0.000 0.974 66 N CA -0.139 52.898 53.050 -0.023 0.000 0.933 66 N CB 1.082 39.558 38.487 -0.018 0.000 1.137 66 N HN 0.862 nan 8.380 nan 0.000 0.498 67 D N 2.192 122.582 120.400 -0.016 0.000 2.431 67 D HA 0.201 4.845 4.640 0.006 0.000 0.213 67 D C 1.201 177.513 176.300 0.021 0.000 1.130 67 D CA 0.257 54.252 54.000 -0.009 0.000 0.834 67 D CB -0.301 40.536 40.800 0.062 0.000 0.985 67 D HN 0.671 nan 8.370 nan 0.000 0.504 68 G N 2.018 110.825 108.800 0.013 0.000 2.353 68 G HA2 -0.423 3.541 3.960 0.006 0.000 0.258 68 G HA3 -0.423 3.541 3.960 0.006 0.000 0.258 68 G C 0.918 175.829 174.900 0.020 0.000 1.013 68 G CA 0.814 45.921 45.100 0.011 0.000 0.622 68 G HN 0.616 nan 8.290 nan 0.000 0.535 69 K N 0.026 120.449 120.400 0.039 0.000 2.455 69 K HA 0.400 4.723 4.320 0.006 0.000 0.206 69 K C -0.178 176.456 176.600 0.057 0.000 1.027 69 K CA 0.218 56.530 56.287 0.043 0.000 1.113 69 K CB 0.494 33.020 32.500 0.044 0.000 0.850 69 K HN 0.178 nan 8.250 nan 0.000 0.503 70 T N 4.769 119.349 114.554 0.044 0.000 2.770 70 T HA 0.267 4.620 4.350 0.006 0.000 0.297 70 T C -2.536 172.154 174.700 -0.018 0.000 0.997 70 T CA -1.527 60.590 62.100 0.027 0.000 0.949 70 T CB 1.384 70.263 68.868 0.020 0.000 0.941 70 T HN 0.165 nan 8.240 nan 0.000 0.457 71 P HA 0.190 nan 4.420 nan 0.000 0.267 71 P C 0.883 178.138 177.300 -0.075 0.000 1.205 71 P CA 0.261 63.340 63.100 -0.036 0.000 0.765 71 P CB 0.473 32.159 31.700 -0.023 0.000 0.828 72 G N 1.902 110.658 108.800 -0.075 0.000 2.198 72 G HA2 -0.139 3.824 3.960 0.006 0.000 0.260 72 G HA3 -0.139 3.824 3.960 0.006 0.000 0.260 72 G C 0.454 175.260 174.900 -0.156 0.000 1.025 72 G CA 0.057 45.096 45.100 -0.102 0.000 0.769 72 G HN 0.906 nan 8.290 nan 0.000 0.507 73 A N -1.213 121.522 122.820 -0.141 0.000 2.425 73 A HA 0.676 4.999 4.320 0.006 0.000 0.242 73 A C 1.415 178.902 177.584 -0.161 0.000 1.077 73 A CA 0.717 52.648 52.037 -0.176 0.000 0.781 73 A CB 0.870 19.804 19.000 -0.110 0.000 1.020 73 A HN 1.048 nan 8.150 nan 0.000 0.494 74 V N 0.854 120.649 119.914 -0.198 0.000 3.307 74 V HA 0.078 4.201 4.120 0.006 0.000 0.244 74 V C 0.872 176.870 176.094 -0.159 0.000 1.196 74 V CA 0.733 62.934 62.300 -0.165 0.000 1.132 74 V CB -1.123 30.592 31.823 -0.181 0.000 0.875 74 V HN 1.046 nan 8.190 nan 0.000 0.468 75 N N 0.815 119.419 118.700 -0.160 0.000 2.727 75 N HA -0.244 4.499 4.740 0.006 0.000 0.251 75 N C 0.765 176.127 175.510 -0.247 0.000 1.040 75 N CA 0.807 53.775 53.050 -0.136 0.000 0.712 75 N CB -0.934 37.492 38.487 -0.102 0.000 0.912 75 N HN 0.574 nan 8.380 nan 0.000 0.545 76 A N -0.778 121.940 122.820 -0.169 0.000 2.067 76 A HA -0.066 4.258 4.320 0.006 0.000 0.219 76 A C 2.299 179.868 177.584 -0.025 0.000 1.158 76 A CA 1.380 53.347 52.037 -0.117 0.000 0.661 76 A CB -0.300 18.706 19.000 0.011 0.000 0.801 76 A HN 0.670 nan 8.150 nan 0.000 0.452 77 c N -1.276 117.389 118.600 0.109 0.000 2.618 77 c HA 0.184 4.757 4.570 0.006 0.000 0.264 77 c C 0.527 174.701 174.090 0.140 0.000 1.334 77 c CA -0.044 56.383 56.329 0.162 0.000 1.731 77 c CB -1.406 41.226 42.510 0.204 0.000 1.852 77 c HN 0.751 nan 8.230 nan 0.000 0.566 78 H N -0.496 118.634 119.070 0.101 0.000 2.770 78 H HA -0.145 4.414 4.556 0.006 0.000 0.309 78 H C -0.280 175.077 175.328 0.048 0.000 1.206 78 H CA 0.874 56.958 56.048 0.060 0.000 1.147 78 H CB -1.796 27.995 29.762 0.049 0.000 1.422 78 H HN 0.467 nan 8.280 nan 0.000 0.420 79 L N 0.096 121.379 121.223 0.101 0.000 2.388 79 L HA 0.375 4.719 4.340 0.006 0.000 0.264 79 L C 0.577 177.462 176.870 0.024 0.000 0.998 79 L CA -0.695 54.186 54.840 0.068 0.000 0.817 79 L CB 2.313 44.414 42.059 0.069 0.000 1.338 79 L HN 0.121 nan 8.230 nan 0.000 0.414 80 S N -0.022 115.679 115.700 0.001 0.000 2.523 80 S HA 0.085 4.558 4.470 0.006 0.000 0.275 80 S C 1.096 175.638 174.600 -0.096 0.000 1.281 80 S CA -0.729 57.446 58.200 -0.041 0.000 1.050 80 S CB 0.904 64.084 63.200 -0.032 0.000 0.937 80 S HN 0.734 nan 8.310 nan 0.000 0.492 81 c N 3.760 122.239 118.600 -0.201 0.000 2.409 81 c HA -0.082 4.492 4.570 0.006 0.000 0.284 81 c C 2.946 176.802 174.090 -0.391 0.000 1.354 81 c CA 1.132 57.208 56.329 -0.422 0.000 1.787 81 c CB -2.017 39.916 42.510 -0.962 0.000 1.900 81 c HN 1.026 nan 8.230 nan 0.000 0.520 82 S N 1.806 117.364 115.700 -0.237 0.000 2.419 82 S HA -0.109 4.364 4.470 0.006 0.000 0.233 82 S C 1.924 176.495 174.600 -0.049 0.000 1.016 82 S CA 1.296 59.427 58.200 -0.115 0.000 0.974 82 S CB -0.486 62.679 63.200 -0.059 0.000 0.786 82 S HN 0.653 nan 8.310 nan 0.000 0.492 83 A N 1.675 124.469 122.820 -0.042 0.000 2.070 83 A HA 0.222 4.545 4.320 0.006 0.000 0.220 83 A C 2.029 179.628 177.584 0.025 0.000 1.159 83 A CA 1.016 53.053 52.037 -0.000 0.000 0.656 83 A CB -0.681 18.323 19.000 0.008 0.000 0.800 83 A HN 0.603 nan 8.150 nan 0.000 0.453 84 L N -0.967 120.269 121.223 0.023 0.000 2.629 84 L HA 0.212 4.555 4.340 0.006 0.000 0.230 84 L C 1.016 177.953 176.870 0.113 0.000 1.151 84 L CA 0.032 54.923 54.840 0.086 0.000 0.924 84 L CB -0.046 42.090 42.059 0.127 0.000 1.137 84 L HN 0.306 nan 8.230 nan 0.000 0.457 85 L N -1.171 120.102 121.223 0.084 0.000 2.858 85 L HA 0.193 4.536 4.340 0.006 0.000 0.251 85 L C 0.614 177.530 176.870 0.076 0.000 1.149 85 L CA -0.170 54.733 54.840 0.106 0.000 0.955 85 L CB 0.322 42.453 42.059 0.121 0.000 1.289 85 L HN 0.224 nan 8.230 nan 0.000 0.542 86 Q N 0.347 120.185 119.800 0.063 0.000 2.368 86 Q HA 0.038 4.381 4.340 0.006 0.000 0.237 86 Q C 0.304 176.342 176.000 0.064 0.000 0.987 86 Q CA 0.058 55.891 55.803 0.050 0.000 0.896 86 Q CB 1.106 29.869 28.738 0.041 0.000 1.241 86 Q HN 0.040 nan 8.270 nan 0.000 0.485 87 D N 0.288 120.712 120.400 0.040 0.000 2.183 87 D HA -0.110 4.533 4.640 0.006 0.000 0.203 87 D C 0.399 176.747 176.300 0.081 0.000 0.969 87 D CA 0.823 54.840 54.000 0.028 0.000 0.842 87 D CB 0.116 40.893 40.800 -0.039 0.000 0.957 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 N N 1.354 120.095 118.700 0.067 0.000 2.401 88 N HA 0.006 4.749 4.740 0.006 0.000 0.255 88 N C 0.742 176.308 175.510 0.094 0.000 1.110 88 N CA -0.154 52.945 53.050 0.082 0.000 0.949 88 N CB 0.420 38.932 38.487 0.042 0.000 1.110 88 N HN 0.139 nan 8.380 nan 0.000 0.490 89 I N 1.268 121.911 120.570 0.121 0.000 3.749 89 I HA 0.238 4.411 4.170 0.006 0.000 0.314 89 I C 1.400 177.540 176.117 0.037 0.000 1.278 89 I CA -0.255 61.087 61.300 0.070 0.000 1.158 89 I CB -0.039 37.962 38.000 0.001 0.000 1.018 89 I HN 0.339 nan 8.210 nan 0.000 0.435 90 A N 1.800 124.634 122.820 0.024 0.000 1.883 90 A HA -0.213 4.110 4.320 0.006 0.000 0.217 90 A C 1.934 179.512 177.584 -0.010 0.000 1.186 90 A CA 2.218 54.251 52.037 -0.007 0.000 0.624 90 A CB -0.576 18.420 19.000 -0.006 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.444 91 D N -0.148 120.261 120.400 0.015 0.000 2.144 91 D HA 0.004 4.647 4.640 0.006 0.000 0.200 91 D C 2.229 178.549 176.300 0.034 0.000 0.978 91 D CA 1.335 55.346 54.000 0.020 0.000 0.833 91 D CB -0.415 40.404 40.800 0.032 0.000 0.961 91 D HN 0.430 nan 8.370 nan 0.000 0.470 92 A N 0.683 123.548 122.820 0.075 0.000 1.902 92 A HA -0.139 4.184 4.320 0.006 0.000 0.217 92 A C 2.530 180.169 177.584 0.093 0.000 1.181 92 A CA 1.163 53.297 52.037 0.161 0.000 0.623 92 A CB -0.703 18.439 19.000 0.238 0.000 0.818 92 A HN 0.142 nan 8.150 nan 0.000 0.443 93 V N -0.277 119.639 119.914 0.004 0.000 2.307 93 V HA -0.210 3.914 4.120 0.006 0.000 0.245 93 V C 3.068 178.989 176.094 -0.289 0.000 1.045 93 V CA 1.864 64.031 62.300 -0.221 0.000 1.024 93 V CB -1.166 30.529 31.823 -0.212 0.000 0.651 93 V HN 0.612 nan 8.190 nan 0.000 0.449 94 A N -1.270 121.448 122.820 -0.170 0.000 1.940 94 A HA -0.303 4.020 4.320 0.006 0.000 0.219 94 A C 2.389 179.896 177.584 -0.130 0.000 1.176 94 A CA 2.211 54.158 52.037 -0.151 0.000 0.631 94 A CB -1.115 17.842 19.000 -0.072 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.446 95 c N -1.071 117.474 118.600 -0.090 0.000 2.475 95 c HA 0.265 4.839 4.570 0.006 0.000 0.279 95 c C 3.151 177.135 174.090 -0.176 0.000 1.322 95 c CA 0.857 57.143 56.329 -0.072 0.000 1.734 95 c CB -1.257 41.262 42.510 0.015 0.000 2.005 95 c HN 0.677 nan 8.230 nan 0.000 0.495 96 A N 0.439 123.124 122.820 -0.226 0.000 1.933 96 A HA -0.181 4.143 4.320 0.006 0.000 0.218 96 A C 2.205 179.681 177.584 -0.180 0.000 1.175 96 A CA 1.781 53.666 52.037 -0.255 0.000 0.628 96 A CB -0.551 17.926 19.000 -0.873 0.000 0.814 96 A HN 0.754 nan 8.150 nan 0.000 0.444 97 K N -0.960 119.251 120.400 -0.315 0.000 2.097 97 K HA -0.146 4.177 4.320 0.006 0.000 0.205 97 K C 2.305 178.901 176.600 -0.007 0.000 1.050 97 K CA 1.403 57.541 56.287 -0.248 0.000 0.938 97 K CB -0.109 32.042 32.500 -0.581 0.000 0.718 97 K HN 0.365 nan 8.250 nan 0.000 0.442 98 R N 1.382 121.831 120.500 -0.085 0.000 2.066 98 R HA -0.089 4.254 4.340 0.006 0.000 0.232 98 R C 1.854 178.033 176.300 -0.202 0.000 1.131 98 R CA 1.384 57.452 56.100 -0.054 0.000 0.955 98 R CB -0.809 29.484 30.300 -0.012 0.000 0.851 98 R HN -0.060 nan 8.270 nan 0.000 0.432 99 V N 1.047 120.655 119.914 -0.511 0.000 2.324 99 V HA -0.267 3.856 4.120 0.006 0.000 0.250 99 V C 2.350 178.258 176.094 -0.309 0.000 1.060 99 V CA 1.958 63.726 62.300 -0.887 0.000 1.042 99 V CB -0.782 30.382 31.823 -1.100 0.000 0.650 99 V HN 0.465 nan 8.190 nan 0.000 0.450 100 V N -1.423 118.493 119.914 0.003 0.000 2.970 100 V HA -0.084 4.039 4.120 0.006 0.000 0.260 100 V C 2.168 178.301 176.094 0.066 0.000 1.100 100 V CA 1.420 63.789 62.300 0.115 0.000 1.122 100 V CB -1.012 30.982 31.823 0.284 0.000 0.721 100 V HN 0.434 nan 8.190 nan 0.000 0.483 101 R N 0.520 121.061 120.500 0.069 0.000 2.323 101 R HA 0.123 4.466 4.340 0.006 0.000 0.198 101 R C 0.203 176.535 176.300 0.053 0.000 0.988 101 R CA 0.333 56.470 56.100 0.062 0.000 1.041 101 R CB -0.183 30.172 30.300 0.090 0.000 0.926 101 R HN 0.549 nan 8.270 nan 0.000 0.476 102 D N 0.276 120.708 120.400 0.053 0.000 2.313 102 D HA 0.065 4.708 4.640 0.006 0.000 0.247 102 D C -1.201 175.117 176.300 0.029 0.000 1.094 102 D CA -1.872 52.177 54.000 0.080 0.000 0.925 102 D CB 1.169 42.073 40.800 0.173 0.000 1.188 102 D HN -0.175 nan 8.370 nan 0.000 0.430 103 P HA -0.287 nan 4.420 nan 0.000 0.220 103 P C 1.065 178.360 177.300 -0.009 0.000 1.155 103 P CA 1.420 64.521 63.100 0.002 0.000 0.880 103 P CB 0.262 31.962 31.700 -0.000 0.000 0.790 104 Q N -0.314 119.478 119.800 -0.013 0.000 2.297 104 Q HA 0.058 4.401 4.340 0.006 0.000 0.204 104 Q C 1.231 177.211 176.000 -0.033 0.000 0.962 104 Q CA 0.928 56.718 55.803 -0.021 0.000 0.879 104 Q CB -0.427 28.292 28.738 -0.031 0.000 0.947 104 Q HN 0.239 nan 8.270 nan 0.000 0.462 105 G N 1.083 109.860 108.800 -0.037 0.000 2.566 105 G HA2 -0.389 3.575 3.960 0.006 0.000 0.280 105 G HA3 -0.389 3.575 3.960 0.006 0.000 0.280 105 G C 0.441 175.313 174.900 -0.046 0.000 1.225 105 G CA 0.094 45.164 45.100 -0.050 0.000 0.966 105 G HN 0.483 nan 8.290 nan 0.000 0.560 106 I N 1.168 121.661 120.570 -0.128 0.000 3.083 106 I HA 0.020 4.193 4.170 0.006 0.000 0.273 106 I C 2.525 178.643 176.117 0.001 0.000 1.297 106 I CA 1.104 62.322 61.300 -0.137 0.000 1.452 106 I CB -0.150 37.380 38.000 -0.783 0.000 1.078 106 I HN 0.453 nan 8.210 nan 0.000 0.484 107 R N 0.437 120.941 120.500 0.008 0.000 2.357 107 R HA 0.023 4.366 4.340 0.006 0.000 0.202 107 R C 2.082 178.436 176.300 0.089 0.000 1.047 107 R CA 0.845 57.023 56.100 0.130 0.000 1.034 107 R CB -0.271 30.088 30.300 0.097 0.000 0.875 107 R HN 0.390 nan 8.270 nan 0.000 0.473 108 A N -0.149 122.655 122.820 -0.026 0.000 2.119 108 A HA -0.068 4.255 4.320 0.006 0.000 0.217 108 A C 0.085 177.531 177.584 -0.231 0.000 1.153 108 A CA 0.353 52.255 52.037 -0.224 0.000 0.692 108 A CB -0.021 18.662 19.000 -0.528 0.000 0.799 108 A HN 0.261 nan 8.150 nan 0.000 0.458 109 W N 0.450 121.805 121.300 0.092 0.000 2.283 109 W HA 0.367 5.030 4.660 0.005 0.000 0.317 109 W C 0.629 177.266 176.519 0.196 0.000 1.042 109 W CA -0.885 56.553 57.345 0.155 0.000 1.348 109 W CB 1.004 30.567 29.460 0.172 0.000 1.216 109 W HN -0.018 nan 8.180 nan 0.000 0.404 110 V N 3.687 123.785 119.914 0.307 0.000 2.324 110 V HA -0.360 3.763 4.120 0.006 0.000 0.250 110 V C 2.308 178.535 176.094 0.222 0.000 1.060 110 V CA 2.776 65.207 62.300 0.218 0.000 1.042 110 V CB -1.060 30.853 31.823 0.151 0.000 0.650 110 V HN 0.683 nan 8.190 nan 0.000 0.450 111 A N -1.434 121.553 122.820 0.278 0.000 2.015 111 A HA -0.249 4.074 4.320 0.006 0.000 0.219 111 A C 1.912 179.614 177.584 0.197 0.000 1.163 111 A CA 1.635 53.807 52.037 0.225 0.000 0.646 111 A CB -0.788 18.391 19.000 0.298 0.000 0.806 111 A HN 0.747 nan 8.150 nan 0.000 0.448 112 W N 0.934 122.319 121.300 0.141 0.000 2.381 112 W HA -0.138 4.525 4.660 0.006 0.000 0.301 112 W C 2.334 178.870 176.519 0.029 0.000 1.205 112 W CA 1.816 59.202 57.345 0.067 0.000 1.285 112 W CB -0.116 29.381 29.460 0.062 0.000 1.133 112 W HN 0.249 nan 8.180 nan 0.000 0.521 113 R N -0.078 120.499 120.500 0.129 0.000 2.080 113 R HA -0.186 4.157 4.340 0.006 0.000 0.236 113 R C 1.830 178.018 176.300 -0.187 0.000 1.137 113 R CA 1.790 57.861 56.100 -0.048 0.000 0.943 113 R CB -1.010 29.355 30.300 0.108 0.000 0.846 113 R HN 0.237 nan 8.270 nan 0.000 0.431 114 N N 0.375 119.006 118.700 -0.115 0.000 2.216 114 N HA -0.096 4.647 4.740 0.006 0.000 0.183 114 N C 1.474 176.836 175.510 -0.248 0.000 1.017 114 N CA 1.179 54.138 53.050 -0.151 0.000 0.861 114 N CB -0.037 38.390 38.487 -0.101 0.000 0.986 114 N HN 0.238 nan 8.380 nan 0.000 0.428 115 R N -1.074 119.244 120.500 -0.303 0.000 2.446 115 R HA 0.312 4.656 4.340 0.006 0.000 0.254 115 R C 0.713 176.801 176.300 -0.354 0.000 0.918 115 R CA 0.094 55.955 56.100 -0.399 0.000 1.069 115 R CB 0.515 30.407 30.300 -0.679 0.000 1.194 115 R HN 0.240 nan 8.270 nan 0.000 0.534 116 c N -0.320 117.978 118.600 -0.504 0.000 2.878 116 c HA 0.139 4.712 4.570 0.006 0.000 0.490 116 c C 1.181 174.771 174.090 -0.833 0.000 1.339 116 c CA -0.395 55.578 56.329 -0.594 0.000 2.353 116 c CB 0.041 42.145 42.510 -0.678 0.000 3.174 116 c HN 0.379 nan 8.230 nan 0.000 0.569 117 Q N 2.350 121.336 119.800 -1.355 0.000 2.349 117 Q HA -0.001 4.343 4.340 0.006 0.000 0.287 117 Q C -0.149 175.573 176.000 -0.462 0.000 1.044 117 Q CA 0.742 55.837 55.803 -1.180 0.000 0.918 117 Q CB 0.209 28.284 28.738 -1.105 0.000 1.242 117 Q HN 0.550 nan 8.270 nan 0.000 0.405 118 N N 2.298 120.855 118.700 -0.238 0.000 2.714 118 N HA -0.238 4.506 4.740 0.006 0.000 0.252 118 N C -1.087 174.357 175.510 -0.110 0.000 1.014 118 N CA 1.259 54.241 53.050 -0.114 0.000 0.735 118 N CB -0.635 37.795 38.487 -0.096 0.000 0.924 118 N HN 0.585 nan 8.380 nan 0.000 0.540 119 R N -0.258 120.180 120.500 -0.104 0.000 2.707 119 R HA 0.207 4.550 4.340 0.006 0.000 0.272 119 R C -1.358 174.942 176.300 -0.001 0.000 1.011 119 R CA -0.754 55.308 56.100 -0.064 0.000 0.893 119 R CB 1.611 31.849 30.300 -0.102 0.000 1.233 119 R HN -0.058 nan 8.270 nan 0.000 0.464 120 D N 1.484 121.901 120.400 0.028 0.000 2.348 120 D HA 0.115 4.758 4.640 0.006 0.000 0.253 120 D C 0.644 177.024 176.300 0.134 0.000 1.161 120 D CA 0.061 54.100 54.000 0.065 0.000 0.876 120 D CB 1.485 42.314 40.800 0.048 0.000 1.160 120 D HN 0.301 nan 8.370 nan 0.000 0.459 121 V N 2.184 122.209 119.914 0.185 0.000 3.432 121 V HA 0.255 4.379 4.120 0.006 0.000 0.298 121 V C 1.776 178.087 176.094 0.363 0.000 1.464 121 V CA -0.381 62.138 62.300 0.365 0.000 1.046 121 V CB 0.113 32.105 31.823 0.281 0.000 0.887 121 V HN 0.330 nan 8.190 nan 0.000 0.441 122 R N 2.094 122.710 120.500 0.193 0.000 2.211 122 R HA -0.208 4.135 4.340 0.006 0.000 0.240 122 R C 2.238 178.608 176.300 0.116 0.000 1.144 122 R CA 1.955 58.140 56.100 0.142 0.000 0.992 122 R CB -0.611 29.740 30.300 0.086 0.000 0.869 122 R HN 0.936 nan 8.270 nan 0.000 0.462 123 Q N -0.258 119.581 119.800 0.065 0.000 2.170 123 Q HA -0.184 4.159 4.340 0.006 0.000 0.203 123 Q C 1.256 177.203 176.000 -0.089 0.000 0.976 123 Q CA 1.482 57.246 55.803 -0.065 0.000 0.858 123 Q CB -0.423 28.198 28.738 -0.196 0.000 0.907 123 Q HN 0.374 nan 8.270 nan 0.000 0.433 124 Y N 1.119 121.475 120.300 0.094 0.000 2.333 124 Y HA -0.132 4.421 4.550 0.005 0.000 0.290 124 Y C 2.226 178.168 175.900 0.070 0.000 1.144 124 Y CA 1.356 59.518 58.100 0.104 0.000 1.228 124 Y CB 0.168 38.713 38.460 0.141 0.000 0.985 124 Y HN 0.243 nan 8.280 nan 0.000 0.542 125 V N -3.079 116.944 119.914 0.181 0.000 3.483 125 V HA 0.217 4.340 4.120 0.006 0.000 0.301 125 V C 0.191 176.324 176.094 0.064 0.000 1.389 125 V CA -0.407 61.958 62.300 0.108 0.000 1.101 125 V CB -0.224 31.662 31.823 0.104 0.000 0.971 125 V HN -0.053 nan 8.190 nan 0.000 0.434 126 Q N 2.083 121.912 119.800 0.049 0.000 2.271 126 Q HA 0.516 4.860 4.340 0.006 0.000 0.273 126 Q C 1.290 177.302 176.000 0.020 0.000 1.051 126 Q CA 1.440 57.260 55.803 0.028 0.000 0.901 126 Q CB 0.445 29.192 28.738 0.014 0.000 1.174 126 Q HN 0.977 nan 8.270 nan 0.000 0.385 127 G N 2.129 110.940 108.800 0.018 0.000 2.157 127 G HA2 -0.301 3.662 3.960 0.006 0.000 0.248 127 G HA3 -0.301 3.662 3.960 0.006 0.000 0.248 127 G C 0.790 175.698 174.900 0.013 0.000 0.979 127 G CA 0.221 45.329 45.100 0.013 0.000 0.650 127 G HN 0.690 nan 8.290 nan 0.000 0.529 128 c N 0.283 118.893 118.600 0.016 0.000 2.563 128 c HA 0.543 5.117 4.570 0.006 0.000 0.268 128 c C 2.309 176.405 174.090 0.011 0.000 1.365 128 c CA 0.787 57.123 56.329 0.012 0.000 1.754 128 c CB -0.784 41.733 42.510 0.012 0.000 1.932 128 c HN 2.125 nan 8.230 nan 0.000 0.536 129 G N 1.275 110.084 108.800 0.014 0.000 2.212 129 G HA2 -0.120 3.844 3.960 0.006 0.000 0.255 129 G HA3 -0.120 3.844 3.960 0.006 0.000 0.255 129 G C -0.079 174.829 174.900 0.014 0.000 1.062 129 G CA 0.522 45.630 45.100 0.013 0.000 0.815 129 G HN 0.956 nan 8.290 nan 0.000 0.497 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 0.000 0.244 130 V CA 0.000 62.313 62.300 0.021 0.000 1.235 130 V CB 0.000 31.836 31.823 0.022 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556