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 1f7t_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIYGIGLDIT ELKRIASMAG RQKRFAERIL TRSELDQYYE LSEKRKNEFL DATA SEQUENCE AGRFAAKEAF SKAFGTGIGR QLSFQDIEIR KDQNGKPYII CTKLSPAAVH DATA SEQUENCE VSITHTKEYA AAQVVIER 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 I N 1.013 121.611 120.570 0.047 0.000 2.395 2 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 2 I C 0.897 177.056 176.117 0.070 0.000 1.023 2 I CA -0.417 60.921 61.300 0.062 0.000 1.350 2 I CB 1.486 39.503 38.000 0.028 0.000 1.409 2 I HN 0.651 nan 8.210 nan 0.000 0.507 3 Y N 6.258 126.545 120.300 -0.022 0.000 2.301 3 Y HA 0.313 4.862 4.550 -0.002 0.000 0.295 3 Y C 0.970 176.827 175.900 -0.072 0.000 1.119 3 Y CA 0.740 58.809 58.100 -0.052 0.000 1.162 3 Y CB 0.463 38.888 38.460 -0.059 0.000 1.046 3 Y HN 0.511 nan 8.280 nan 0.000 0.538 4 G N 0.064 108.838 108.800 -0.044 0.000 2.547 4 G HA2 0.458 4.417 3.960 -0.002 0.000 0.291 4 G HA3 0.458 4.417 3.960 -0.002 0.000 0.291 4 G C -1.930 172.945 174.900 -0.041 0.000 1.471 4 G CA -0.348 44.666 45.100 -0.142 0.000 0.798 4 G HN 0.428 nan 8.290 nan 0.000 0.504 5 I N -1.715 118.819 120.570 -0.060 0.000 2.934 5 I HA 1.004 5.173 4.170 -0.002 0.000 0.306 5 I C -0.054 176.041 176.117 -0.037 0.000 1.110 5 I CA -1.338 59.946 61.300 -0.027 0.000 1.019 5 I CB 2.618 40.609 38.000 -0.016 0.000 1.227 5 I HN 0.995 nan 8.210 nan 0.000 0.434 6 G N 3.774 112.564 108.800 -0.017 0.000 2.719 6 G HA2 0.631 4.590 3.960 -0.002 0.000 0.298 6 G HA3 0.631 4.590 3.960 -0.002 0.000 0.298 6 G C -2.301 172.602 174.900 0.005 0.000 1.411 6 G CA -0.601 44.490 45.100 -0.015 0.000 0.991 6 G HN 0.681 nan 8.290 nan 0.000 0.509 7 L N 1.306 122.530 121.223 0.003 0.000 2.408 7 L HA 0.841 5.180 4.340 -0.002 0.000 0.268 7 L C -1.418 175.461 176.870 0.016 0.000 0.986 7 L CA -0.642 54.204 54.840 0.009 0.000 0.820 7 L CB 2.373 44.432 42.059 0.000 0.000 1.303 7 L HN 0.585 nan 8.230 nan 0.000 0.411 8 D N 4.705 125.120 120.400 0.026 0.000 2.947 8 D HA 0.428 5.067 4.640 -0.002 0.000 0.224 8 D C -1.596 174.738 176.300 0.056 0.000 1.230 8 D CA -0.241 53.788 54.000 0.048 0.000 0.871 8 D CB 2.114 42.950 40.800 0.060 0.000 1.671 8 D HN 0.549 nan 8.370 nan 0.000 0.507 9 I N 1.969 122.583 120.570 0.072 0.000 2.498 9 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 9 I C -0.350 175.866 176.117 0.165 0.000 1.032 9 I CA -0.478 60.870 61.300 0.080 0.000 1.073 9 I CB 2.363 40.357 38.000 -0.009 0.000 1.251 9 I HN 0.169 nan 8.210 nan 0.000 0.426 10 T N 4.372 119.061 114.554 0.225 0.000 2.848 10 T HA 0.203 4.552 4.350 -0.002 0.000 0.285 10 T C -0.519 174.335 174.700 0.257 0.000 0.995 10 T CA -0.570 61.677 62.100 0.245 0.000 0.970 10 T CB 1.833 70.865 68.868 0.273 0.000 0.976 10 T HN 0.550 nan 8.240 nan 0.000 0.441 11 E N 3.065 123.380 120.200 0.192 0.000 2.257 11 E HA 0.107 4.456 4.350 -0.002 0.000 0.278 11 E C 0.547 177.093 176.600 -0.089 0.000 1.049 11 E CA -0.591 55.816 56.400 0.011 0.000 0.876 11 E CB 0.510 30.220 29.700 0.017 0.000 1.035 11 E HN 0.355 nan 8.360 nan 0.000 0.419 12 L N 5.707 126.844 121.223 -0.144 0.000 2.043 12 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 12 L C 2.304 179.105 176.870 -0.116 0.000 1.075 12 L CA 1.919 56.700 54.840 -0.097 0.000 0.752 12 L CB -0.662 41.346 42.059 -0.084 0.000 0.891 12 L HN 0.620 nan 8.230 nan 0.000 0.432 13 K N -0.725 119.590 120.400 -0.141 0.000 2.097 13 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 13 K C 2.379 178.903 176.600 -0.126 0.000 1.049 13 K CA 1.234 57.448 56.287 -0.121 0.000 0.933 13 K CB -0.054 32.376 32.500 -0.117 0.000 0.717 13 K HN 0.163 nan 8.250 nan 0.000 0.442 14 R N 0.447 120.869 120.500 -0.130 0.000 2.092 14 R HA -0.077 4.262 4.340 -0.002 0.000 0.231 14 R C 2.066 178.220 176.300 -0.244 0.000 1.119 14 R CA 1.052 57.062 56.100 -0.150 0.000 0.970 14 R CB -0.044 30.192 30.300 -0.107 0.000 0.864 14 R HN 0.187 nan 8.270 nan 0.000 0.440 15 I N 1.052 121.468 120.570 -0.256 0.000 2.252 15 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 15 I C 2.514 178.445 176.117 -0.310 0.000 1.102 15 I CA 1.419 62.516 61.300 -0.339 0.000 1.385 15 I CB -1.427 36.447 38.000 -0.211 0.000 1.064 15 I HN 0.236 nan 8.210 nan 0.000 0.414 16 A N 0.311 123.021 122.820 -0.184 0.000 1.902 16 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 16 A C 2.591 180.070 177.584 -0.176 0.000 1.181 16 A CA 2.161 54.116 52.037 -0.137 0.000 0.623 16 A CB -0.728 18.220 19.000 -0.087 0.000 0.818 16 A HN 0.426 nan 8.150 nan 0.000 0.443 17 S N -0.359 115.226 115.700 -0.190 0.000 2.348 17 S HA -0.166 4.303 4.470 -0.002 0.000 0.221 17 S C 2.054 176.503 174.600 -0.253 0.000 1.033 17 S CA 1.806 59.899 58.200 -0.178 0.000 1.010 17 S CB -0.424 62.689 63.200 -0.146 0.000 0.891 17 S HN 0.579 nan 8.310 nan 0.000 0.442 18 M N 1.149 120.506 119.600 -0.405 0.000 2.108 18 M HA -0.121 4.357 4.480 -0.002 0.000 0.261 18 M C 2.470 178.366 176.300 -0.674 0.000 1.066 18 M CA 1.491 56.433 55.300 -0.597 0.000 1.107 18 M CB -0.603 31.425 32.600 -0.954 0.000 1.356 18 M HN 0.402 nan 8.290 nan 0.000 0.406 19 A N 0.251 122.665 122.820 -0.676 0.000 2.019 19 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 19 A C 2.290 179.812 177.584 -0.104 0.000 1.164 19 A CA 1.810 53.672 52.037 -0.292 0.000 0.644 19 A CB -1.224 17.733 19.000 -0.072 0.000 0.805 19 A HN 0.574 nan 8.150 nan 0.000 0.449 20 G N -0.113 108.609 108.800 -0.129 0.000 2.494 20 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.216 20 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.216 20 G C 1.657 176.526 174.900 -0.052 0.000 1.140 20 G CA 0.729 45.791 45.100 -0.064 0.000 0.801 20 G HN 0.691 nan 8.290 nan 0.000 0.536 21 R N -0.189 120.262 120.500 -0.082 0.000 2.237 21 R HA 0.187 4.526 4.340 -0.002 0.000 0.195 21 R C 0.250 176.537 176.300 -0.021 0.000 0.956 21 R CA 0.051 56.121 56.100 -0.050 0.000 1.029 21 R CB -0.011 30.251 30.300 -0.063 0.000 0.972 21 R HN 0.285 nan 8.270 nan 0.000 0.493 22 Q N 1.606 121.394 119.800 -0.020 0.000 2.290 22 Q HA 0.198 4.537 4.340 -0.002 0.000 0.259 22 Q C -0.189 175.863 176.000 0.087 0.000 0.941 22 Q CA -0.430 55.403 55.803 0.050 0.000 0.912 22 Q CB 2.698 31.498 28.738 0.103 0.000 1.244 22 Q HN 0.049 nan 8.270 nan 0.000 0.441 23 K N 2.657 123.103 120.400 0.078 0.000 2.000 23 K HA -0.191 4.128 4.320 -0.002 0.000 0.218 23 K C 0.505 177.170 176.600 0.109 0.000 1.053 23 K CA 1.610 57.945 56.287 0.080 0.000 0.946 23 K CB 0.247 32.783 32.500 0.060 0.000 0.723 23 K HN 0.407 nan 8.250 nan 0.000 0.446 24 R N 0.140 120.706 120.500 0.111 0.000 3.220 24 R HA 0.110 4.449 4.340 -0.002 0.000 0.324 24 R C 0.503 176.864 176.300 0.102 0.000 1.283 24 R CA -0.342 55.822 56.100 0.107 0.000 1.387 24 R CB 0.036 30.377 30.300 0.069 0.000 1.413 24 R HN 0.279 nan 8.270 nan 0.000 0.610 25 F N 1.198 121.143 119.950 -0.007 0.000 2.102 25 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 25 F C 2.171 177.907 175.800 -0.107 0.000 1.105 25 F CA 2.025 59.994 58.000 -0.051 0.000 1.239 25 F CB 0.177 39.141 39.000 -0.059 0.000 0.991 25 F HN 0.268 nan 8.300 nan 0.000 0.474 26 A N 0.133 122.873 122.820 -0.134 0.000 1.908 26 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 26 A C 1.904 179.265 177.584 -0.373 0.000 1.181 26 A CA 1.981 53.773 52.037 -0.408 0.000 0.627 26 A CB -0.877 17.829 19.000 -0.490 0.000 0.818 26 A HN 0.486 nan 8.150 nan 0.000 0.445 27 E N -0.683 119.417 120.200 -0.167 0.000 2.204 27 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 27 E C 2.076 178.590 176.600 -0.144 0.000 0.990 27 E CA 1.276 57.618 56.400 -0.096 0.000 0.821 27 E CB -0.233 29.470 29.700 0.006 0.000 0.750 27 E HN 0.677 nan 8.360 nan 0.000 0.477 28 R N 0.213 120.586 120.500 -0.213 0.000 2.090 28 R HA -0.053 4.285 4.340 -0.002 0.000 0.228 28 R C 1.585 177.713 176.300 -0.287 0.000 1.110 28 R CA 1.060 57.042 56.100 -0.196 0.000 0.973 28 R CB 0.049 30.235 30.300 -0.189 0.000 0.869 28 R HN 0.112 nan 8.270 nan 0.000 0.440 29 I N 0.870 121.113 120.570 -0.546 0.000 2.480 29 I HA 0.015 4.184 4.170 -0.002 0.000 0.251 29 I C 0.874 176.790 176.117 -0.336 0.000 1.124 29 I CA 0.698 61.610 61.300 -0.647 0.000 1.444 29 I CB -0.588 36.896 38.000 -0.859 0.000 1.098 29 I HN 0.106 nan 8.210 nan 0.000 0.428 30 L N 0.993 122.046 121.223 -0.283 0.000 2.334 30 L HA 0.319 4.658 4.340 -0.002 0.000 0.275 30 L C 0.837 177.650 176.870 -0.095 0.000 1.036 30 L CA -0.535 54.201 54.840 -0.172 0.000 0.807 30 L CB 1.440 43.389 42.059 -0.183 0.000 1.231 30 L HN 0.130 nan 8.230 nan 0.000 0.438 31 T N -1.705 112.812 114.554 -0.060 0.000 2.788 31 T HA 0.252 4.601 4.350 -0.002 0.000 0.280 31 T C 1.199 175.894 174.700 -0.009 0.000 0.984 31 T CA -0.493 61.584 62.100 -0.038 0.000 0.972 31 T CB 0.989 69.829 68.868 -0.047 0.000 1.039 31 T HN 0.548 nan 8.240 nan 0.000 0.530 32 R N 0.332 120.832 120.500 -0.000 0.000 2.083 32 R HA -0.119 4.219 4.340 -0.002 0.000 0.237 32 R C 2.989 179.308 176.300 0.033 0.000 1.137 32 R CA 1.945 58.058 56.100 0.021 0.000 0.951 32 R CB -0.818 29.490 30.300 0.015 0.000 0.851 32 R HN 0.889 nan 8.270 nan 0.000 0.434 33 S N 0.683 116.395 115.700 0.020 0.000 2.383 33 S HA -0.141 4.327 4.470 -0.002 0.000 0.227 33 S C 1.752 176.386 174.600 0.058 0.000 1.026 33 S CA 1.083 59.300 58.200 0.028 0.000 0.981 33 S CB -0.166 63.039 63.200 0.009 0.000 0.818 33 S HN 0.362 nan 8.310 nan 0.000 0.472 34 E N 1.271 121.514 120.200 0.072 0.000 2.106 34 E HA 0.022 4.370 4.350 -0.002 0.000 0.192 34 E C 2.060 178.757 176.600 0.161 0.000 0.984 34 E CA 1.128 57.632 56.400 0.174 0.000 0.806 34 E CB -0.359 29.417 29.700 0.126 0.000 0.750 34 E HN 0.492 nan 8.360 nan 0.000 0.458 35 L N 1.191 122.467 121.223 0.089 0.000 2.093 35 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 35 L C 1.928 178.890 176.870 0.153 0.000 1.085 35 L CA 0.796 55.699 54.840 0.105 0.000 0.755 35 L CB -0.276 41.866 42.059 0.138 0.000 0.904 35 L HN 0.088 nan 8.230 nan 0.000 0.435 36 D N -0.141 120.324 120.400 0.108 0.000 2.123 36 D HA -0.213 4.425 4.640 -0.002 0.000 0.196 36 D C 2.260 178.568 176.300 0.014 0.000 0.992 36 D CA 1.288 55.338 54.000 0.084 0.000 0.833 36 D CB -0.105 40.724 40.800 0.049 0.000 0.954 36 D HN 0.433 nan 8.370 nan 0.000 0.455 37 Q N -0.642 119.126 119.800 -0.053 0.000 2.046 37 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 37 Q C 2.112 177.858 176.000 -0.423 0.000 0.975 37 Q CA 0.994 56.664 55.803 -0.221 0.000 0.836 37 Q CB -0.300 28.294 28.738 -0.241 0.000 0.896 37 Q HN 0.418 nan 8.270 nan 0.000 0.428 38 Y N -0.252 119.677 120.300 -0.618 0.000 2.165 38 Y HA -0.303 4.246 4.550 -0.002 0.000 0.286 38 Y C 1.383 176.993 175.900 -0.483 0.000 1.155 38 Y CA 1.493 59.190 58.100 -0.673 0.000 1.164 38 Y CB -0.048 38.135 38.460 -0.463 0.000 0.978 38 Y HN 0.104 nan 8.280 nan 0.000 0.513 39 Y N 0.766 120.986 120.300 -0.132 0.000 2.632 39 Y HA -0.028 4.521 4.550 -0.002 0.000 0.301 39 Y C 1.676 177.463 175.900 -0.189 0.000 1.172 39 Y CA 0.897 58.887 58.100 -0.184 0.000 1.328 39 Y CB -0.258 38.182 38.460 -0.033 0.000 1.016 39 Y HN 0.327 nan 8.280 nan 0.000 0.529 40 E N -0.509 119.630 120.200 -0.102 0.000 2.474 40 E HA 0.140 4.489 4.350 -0.002 0.000 0.195 40 E C -0.032 176.481 176.600 -0.146 0.000 1.039 40 E CA -0.020 56.324 56.400 -0.094 0.000 0.881 40 E CB 0.345 29.993 29.700 -0.085 0.000 0.970 40 E HN 0.304 nan 8.360 nan 0.000 0.486 41 L N 1.009 122.088 121.223 -0.240 0.000 2.416 41 L HA 0.250 4.589 4.340 -0.002 0.000 0.262 41 L C 0.842 177.595 176.870 -0.194 0.000 1.093 41 L CA -0.825 53.878 54.840 -0.229 0.000 0.801 41 L CB 1.123 43.002 42.059 -0.302 0.000 1.191 41 L HN -0.003 nan 8.230 nan 0.000 0.459 42 S N -0.881 114.736 115.700 -0.138 0.000 2.608 42 S HA 0.034 4.503 4.470 -0.002 0.000 0.261 42 S C 0.847 175.375 174.600 -0.120 0.000 1.314 42 S CA -0.433 57.705 58.200 -0.104 0.000 0.992 42 S CB 1.104 64.261 63.200 -0.071 0.000 0.935 42 S HN 0.744 nan 8.310 nan 0.000 0.564 43 E N 0.745 120.893 120.200 -0.086 0.000 2.085 43 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 43 E C 1.898 178.465 176.600 -0.054 0.000 0.994 43 E CA 1.339 57.695 56.400 -0.073 0.000 0.801 43 E CB -0.177 29.498 29.700 -0.041 0.000 0.743 43 E HN 0.773 nan 8.360 nan 0.000 0.453 44 K N 0.206 120.579 120.400 -0.044 0.000 2.057 44 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 44 K C 2.266 178.852 176.600 -0.023 0.000 1.050 44 K CA 0.648 56.918 56.287 -0.028 0.000 0.935 44 K CB 0.043 32.526 32.500 -0.028 0.000 0.715 44 K HN -0.052 nan 8.250 nan 0.000 0.439 45 R N 0.967 121.442 120.500 -0.043 0.000 2.120 45 R HA -0.083 4.255 4.340 -0.002 0.000 0.234 45 R C 2.141 178.444 176.300 0.005 0.000 1.123 45 R CA 1.208 57.288 56.100 -0.032 0.000 0.975 45 R CB -0.118 30.142 30.300 -0.067 0.000 0.866 45 R HN 0.253 nan 8.270 nan 0.000 0.446 46 K N 0.353 120.710 120.400 -0.071 0.000 2.026 46 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 46 K C 1.873 178.616 176.600 0.238 0.000 1.048 46 K CA 1.709 57.954 56.287 -0.069 0.000 0.929 46 K CB -0.239 32.032 32.500 -0.382 0.000 0.713 46 K HN 0.069 nan 8.250 nan 0.000 0.439 47 N N 1.250 120.031 118.700 0.135 0.000 2.084 47 N HA -0.184 4.554 4.740 -0.002 0.000 0.190 47 N C 1.409 177.011 175.510 0.152 0.000 1.030 47 N CA 1.632 54.766 53.050 0.139 0.000 0.849 47 N CB 0.108 38.629 38.487 0.057 0.000 1.012 47 N HN 0.219 nan 8.380 nan 0.000 0.423 48 E N -0.890 119.384 120.200 0.124 0.000 2.051 48 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 48 E C 1.685 178.415 176.600 0.217 0.000 0.991 48 E CA 1.079 57.550 56.400 0.119 0.000 0.799 48 E CB -0.326 29.364 29.700 -0.017 0.000 0.748 48 E HN 0.410 nan 8.360 nan 0.000 0.449 49 F N 1.561 121.565 119.950 0.090 0.000 2.069 49 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 49 F C 2.174 178.062 175.800 0.147 0.000 1.113 49 F CA 1.160 59.236 58.000 0.128 0.000 1.214 49 F CB -0.248 38.831 39.000 0.132 0.000 0.978 49 F HN -0.004 nan 8.300 nan 0.000 0.474 50 L N 0.856 122.269 121.223 0.317 0.000 2.017 50 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 50 L C 2.435 179.348 176.870 0.072 0.000 1.073 50 L CA 2.168 57.076 54.840 0.113 0.000 0.745 50 L CB -1.482 40.672 42.059 0.159 0.000 0.894 50 L HN 0.181 nan 8.230 nan 0.000 0.432 51 A N -0.639 122.252 122.820 0.119 0.000 1.933 51 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 51 A C 2.330 180.004 177.584 0.150 0.000 1.175 51 A CA 1.531 53.644 52.037 0.126 0.000 0.628 51 A CB -1.535 17.531 19.000 0.111 0.000 0.814 51 A HN 0.541 nan 8.150 nan 0.000 0.444 52 G N -0.889 107.981 108.800 0.116 0.000 2.402 52 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 52 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 52 G C 1.691 176.556 174.900 -0.058 0.000 1.162 52 G CA 0.983 46.103 45.100 0.034 0.000 0.777 52 G HN 0.427 nan 8.290 nan 0.000 0.539 53 R N -0.367 120.030 120.500 -0.171 0.000 2.090 53 R HA 0.119 4.458 4.340 -0.002 0.000 0.228 53 R C 2.087 178.354 176.300 -0.055 0.000 1.110 53 R CA 0.512 56.487 56.100 -0.208 0.000 0.973 53 R CB -1.085 28.982 30.300 -0.389 0.000 0.869 53 R HN 0.429 nan 8.270 nan 0.000 0.440 54 F N 0.693 120.565 119.950 -0.131 0.000 2.095 54 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 54 F C 2.036 177.869 175.800 0.054 0.000 1.104 54 F CA 1.699 59.662 58.000 -0.062 0.000 1.232 54 F CB -0.437 38.533 39.000 -0.050 0.000 0.987 54 F HN 0.067 nan 8.300 nan 0.000 0.475 55 A N 0.306 123.261 122.820 0.226 0.000 1.902 55 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 55 A C 2.360 179.963 177.584 0.030 0.000 1.181 55 A CA 1.789 53.906 52.037 0.134 0.000 0.623 55 A CB -1.566 17.508 19.000 0.123 0.000 0.818 55 A HN 0.520 nan 8.150 nan 0.000 0.443 56 A N -0.310 122.514 122.820 0.007 0.000 1.930 56 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 56 A C 2.105 179.707 177.584 0.031 0.000 1.175 56 A CA 1.680 53.722 52.037 0.008 0.000 0.627 56 A CB -0.346 18.638 19.000 -0.027 0.000 0.815 56 A HN 0.546 nan 8.150 nan 0.000 0.443 57 K N -0.533 119.864 120.400 -0.006 0.000 2.103 57 K HA -0.062 4.256 4.320 -0.002 0.000 0.204 57 K C 1.847 178.449 176.600 0.004 0.000 1.052 57 K CA 1.030 57.329 56.287 0.020 0.000 0.945 57 K CB -0.072 32.476 32.500 0.079 0.000 0.722 57 K HN 0.370 nan 8.250 nan 0.000 0.443 58 E N 0.947 121.098 120.200 -0.082 0.000 2.051 58 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 58 E C 2.080 178.670 176.600 -0.017 0.000 0.991 58 E CA 1.173 57.508 56.400 -0.107 0.000 0.799 58 E CB -0.168 29.444 29.700 -0.145 0.000 0.748 58 E HN 0.278 nan 8.360 nan 0.000 0.449 59 A N 0.772 123.606 122.820 0.023 0.000 1.902 59 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 59 A C 2.090 179.709 177.584 0.058 0.000 1.181 59 A CA 1.262 53.322 52.037 0.040 0.000 0.623 59 A CB -0.830 18.201 19.000 0.052 0.000 0.818 59 A HN 0.291 nan 8.150 nan 0.000 0.443 60 F N 1.878 121.816 119.950 -0.021 0.000 2.134 60 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 60 F C 2.731 178.545 175.800 0.024 0.000 1.097 60 F CA 2.038 60.038 58.000 0.001 0.000 1.264 60 F CB -0.250 38.725 39.000 -0.041 0.000 1.001 60 F HN 0.319 nan 8.300 nan 0.000 0.479 61 S N -0.387 115.353 115.700 0.067 0.000 2.419 61 S HA -0.194 4.275 4.470 -0.002 0.000 0.233 61 S C 1.910 176.505 174.600 -0.009 0.000 1.016 61 S CA 1.200 59.401 58.200 0.003 0.000 0.974 61 S CB -0.589 62.572 63.200 -0.065 0.000 0.786 61 S HN 0.520 nan 8.310 nan 0.000 0.492 62 K N 1.143 121.520 120.400 -0.038 0.000 2.116 62 K HA 0.262 4.581 4.320 -0.002 0.000 0.203 62 K C 2.506 179.066 176.600 -0.067 0.000 1.052 62 K CA 0.905 57.169 56.287 -0.039 0.000 0.952 62 K CB -0.385 32.097 32.500 -0.030 0.000 0.729 62 K HN 0.471 nan 8.250 nan 0.000 0.446 63 A N 0.681 123.435 122.820 -0.111 0.000 1.930 63 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 63 A C 1.888 179.413 177.584 -0.098 0.000 1.175 63 A CA 0.913 52.874 52.037 -0.126 0.000 0.627 63 A CB -0.567 18.336 19.000 -0.161 0.000 0.815 63 A HN 0.320 nan 8.150 nan 0.000 0.443 64 F N 0.419 120.163 119.950 -0.344 0.000 2.293 64 F HA 0.163 4.689 4.527 -0.001 0.000 0.300 64 F C 1.797 177.583 175.800 -0.023 0.000 1.086 64 F CA 1.434 59.317 58.000 -0.196 0.000 1.375 64 F CB -0.044 38.776 39.000 -0.300 0.000 1.045 64 F HN 0.412 nan 8.300 nan 0.000 0.516 65 G N -0.939 107.851 108.800 -0.017 0.000 2.175 65 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.244 65 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.244 65 G C 0.936 175.824 174.900 -0.020 0.000 0.982 65 G CA 0.843 45.890 45.100 -0.089 0.000 0.641 65 G HN 0.629 nan 8.290 nan 0.000 0.527 66 T N -2.459 112.155 114.554 0.099 0.000 2.954 66 T HA 0.553 4.902 4.350 -0.002 0.000 0.252 66 T C 1.933 176.666 174.700 0.055 0.000 0.983 66 T CA 1.447 63.607 62.100 0.100 0.000 0.941 66 T CB 1.108 70.105 68.868 0.215 0.000 1.141 66 T HN 2.313 nan 8.240 nan 0.000 0.500 67 G N 2.063 110.889 108.800 0.044 0.000 2.828 67 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.463 67 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.463 67 G C -0.678 174.171 174.900 -0.085 0.000 1.394 67 G CA -0.527 44.555 45.100 -0.029 0.000 0.862 67 G HN 0.467 nan 8.290 nan 0.000 0.540 68 I N 2.293 122.748 120.570 -0.191 0.000 2.416 68 I HA 0.579 4.748 4.170 -0.002 0.000 0.288 68 I C 1.326 177.330 176.117 -0.188 0.000 1.051 68 I CA 1.479 62.583 61.300 -0.328 0.000 1.375 68 I CB -0.142 37.441 38.000 -0.694 0.000 1.407 68 I HN 1.480 nan 8.210 nan 0.000 0.516 69 G N 6.712 115.422 108.800 -0.149 0.000 2.435 69 G HA2 0.140 4.099 3.960 -0.002 0.000 0.228 69 G HA3 0.140 4.099 3.960 -0.002 0.000 0.228 69 G C 0.393 175.263 174.900 -0.050 0.000 1.198 69 G CA -0.476 44.582 45.100 -0.071 0.000 0.948 69 G HN 0.296 nan 8.290 nan 0.000 0.487 70 R N 0.138 120.628 120.500 -0.016 0.000 2.235 70 R HA 0.057 4.396 4.340 -0.002 0.000 0.213 70 R C 2.346 178.649 176.300 0.005 0.000 1.059 70 R CA 1.121 57.217 56.100 -0.005 0.000 0.997 70 R CB -0.329 29.974 30.300 0.006 0.000 0.884 70 R HN 0.645 nan 8.270 nan 0.000 0.462 71 Q N -0.613 119.199 119.800 0.021 0.000 2.354 71 Q HA 0.100 4.439 4.340 -0.002 0.000 0.203 71 Q C -0.104 175.919 176.000 0.038 0.000 0.933 71 Q CA 0.357 56.201 55.803 0.068 0.000 0.901 71 Q CB 0.490 29.307 28.738 0.131 0.000 1.007 71 Q HN -0.040 nan 8.270 nan 0.000 0.495 72 L N -0.304 120.891 121.223 -0.045 0.000 2.526 72 L HA 0.418 4.757 4.340 -0.002 0.000 0.263 72 L C -1.322 175.425 176.870 -0.205 0.000 0.943 72 L CA -0.334 54.407 54.840 -0.165 0.000 0.859 72 L CB 2.369 44.271 42.059 -0.262 0.000 1.313 72 L HN -0.148 nan 8.230 nan 0.000 0.406 73 S N 2.936 118.514 115.700 -0.203 0.000 2.621 73 S HA 0.539 5.008 4.470 -0.002 0.000 0.302 73 S C 0.913 175.377 174.600 -0.227 0.000 1.093 73 S CA -0.388 57.688 58.200 -0.208 0.000 1.017 73 S CB 0.731 63.877 63.200 -0.090 0.000 1.077 73 S HN 0.490 nan 8.310 nan 0.000 0.517 74 F N 1.531 121.408 119.950 -0.121 0.000 2.161 74 F HA -0.048 4.478 4.527 -0.002 0.000 0.300 74 F C 2.620 178.325 175.800 -0.158 0.000 1.089 74 F CA 1.150 59.057 58.000 -0.155 0.000 1.282 74 F CB -0.198 38.708 39.000 -0.158 0.000 1.010 74 F HN 0.537 nan 8.300 nan 0.000 0.485 75 Q N -0.115 119.717 119.800 0.054 0.000 2.436 75 Q HA -0.116 4.222 4.340 -0.002 0.000 0.209 75 Q C 1.080 177.037 176.000 -0.072 0.000 0.965 75 Q CA 0.878 56.672 55.803 -0.016 0.000 0.910 75 Q CB -0.409 28.323 28.738 -0.010 0.000 0.980 75 Q HN 0.465 nan 8.270 nan 0.000 0.491 76 D N -0.039 120.295 120.400 -0.111 0.000 2.349 76 D HA 0.098 4.737 4.640 -0.002 0.000 0.215 76 D C 0.247 176.410 176.300 -0.228 0.000 1.016 76 D CA 0.301 54.208 54.000 -0.155 0.000 0.870 76 D CB 0.637 41.328 40.800 -0.180 0.000 0.917 76 D HN 0.243 nan 8.370 nan 0.000 0.524 77 I N 0.817 121.244 120.570 -0.238 0.000 2.406 77 I HA 0.258 4.426 4.170 -0.002 0.000 0.290 77 I C -0.076 175.886 176.117 -0.258 0.000 0.999 77 I CA -0.670 60.419 61.300 -0.352 0.000 1.124 77 I CB 2.291 40.045 38.000 -0.409 0.000 1.289 77 I HN -0.316 nan 8.210 nan 0.000 0.441 78 E N 6.765 126.797 120.200 -0.281 0.000 2.234 78 E HA 0.557 4.906 4.350 -0.002 0.000 0.266 78 E C -1.342 175.098 176.600 -0.267 0.000 0.877 78 E CA -0.670 55.596 56.400 -0.223 0.000 0.758 78 E CB 1.839 31.431 29.700 -0.180 0.000 1.170 78 E HN 0.525 nan 8.360 nan 0.000 0.415 79 I N 4.856 125.290 120.570 -0.228 0.000 2.321 79 I HA 0.385 4.554 4.170 -0.002 0.000 0.291 79 I C 0.464 176.428 176.117 -0.256 0.000 0.998 79 I CA -0.364 60.789 61.300 -0.245 0.000 1.227 79 I CB 0.969 38.859 38.000 -0.183 0.000 1.368 79 I HN 0.434 nan 8.210 nan 0.000 0.466 80 R N 5.197 125.428 120.500 -0.448 0.000 3.055 80 R HA 0.696 5.034 4.340 -0.002 0.000 0.231 80 R C -0.909 175.228 176.300 -0.272 0.000 1.443 80 R CA -1.198 54.660 56.100 -0.403 0.000 1.063 80 R CB 1.575 31.504 30.300 -0.618 0.000 1.514 80 R HN 0.409 nan 8.270 nan 0.000 0.510 81 K N 1.292 121.653 120.400 -0.065 0.000 2.507 81 K HA 0.181 4.499 4.320 -0.002 0.000 0.251 81 K C -1.223 175.531 176.600 0.258 0.000 0.943 81 K CA -0.736 55.623 56.287 0.121 0.000 0.794 81 K CB 1.854 34.409 32.500 0.092 0.000 1.188 81 K HN 0.590 nan 8.250 nan 0.000 0.428 82 D N 1.028 121.639 120.400 0.352 0.000 2.274 82 D HA -0.083 4.556 4.640 -0.002 0.000 0.256 82 D C 0.857 177.233 176.300 0.126 0.000 1.274 82 D CA -0.136 54.004 54.000 0.234 0.000 0.998 82 D CB 0.481 41.325 40.800 0.074 0.000 1.139 82 D HN 0.238 nan 8.370 nan 0.000 0.540 83 Q N -0.942 118.901 119.800 0.071 0.000 2.500 83 Q HA -0.005 4.333 4.340 -0.002 0.000 0.213 83 Q C 0.531 176.560 176.000 0.047 0.000 0.974 83 Q CA 0.574 56.408 55.803 0.051 0.000 0.918 83 Q CB -0.225 28.531 28.738 0.030 0.000 0.980 83 Q HN 0.452 nan 8.270 nan 0.000 0.505 84 N N -0.920 117.812 118.700 0.054 0.000 2.254 84 N HA 0.061 4.800 4.740 -0.002 0.000 0.190 84 N C 0.860 176.406 175.510 0.061 0.000 1.107 84 N CA 0.832 53.912 53.050 0.049 0.000 0.869 84 N CB 1.326 39.838 38.487 0.042 0.000 0.983 84 N HN 0.311 nan 8.380 nan 0.000 0.487 85 G N 1.289 110.137 108.800 0.080 0.000 2.157 85 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 85 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 85 G C 0.170 175.129 174.900 0.099 0.000 0.979 85 G CA 0.154 45.305 45.100 0.085 0.000 0.650 85 G HN 0.288 nan 8.290 nan 0.000 0.529 86 K N 1.858 122.327 120.400 0.115 0.000 2.270 86 K HA 0.525 4.844 4.320 -0.002 0.000 0.276 86 K C -1.921 174.781 176.600 0.170 0.000 1.023 86 K CA -1.977 54.385 56.287 0.125 0.000 0.955 86 K CB 0.955 33.523 32.500 0.114 0.000 0.975 86 K HN 0.130 nan 8.250 nan 0.000 0.471 87 P HA 0.132 nan 4.420 nan 0.000 0.281 87 P C -1.553 175.850 177.300 0.171 0.000 1.252 87 P CA -0.180 62.982 63.100 0.103 0.000 0.778 87 P CB 0.315 32.051 31.700 0.061 0.000 0.895 88 Y N 1.421 121.725 120.300 0.007 0.000 2.588 88 Y HA 0.700 5.249 4.550 -0.002 0.000 0.343 88 Y C -1.286 174.590 175.900 -0.040 0.000 1.065 88 Y CA -1.565 56.531 58.100 -0.008 0.000 1.038 88 Y CB 1.027 39.482 38.460 -0.009 0.000 1.297 88 Y HN 0.149 nan 8.280 nan 0.000 0.467 89 I N 3.726 124.313 120.570 0.029 0.000 2.460 89 I HA 0.484 4.653 4.170 -0.002 0.000 0.298 89 I C -0.695 175.369 176.117 -0.089 0.000 0.989 89 I CA -0.919 60.296 61.300 -0.142 0.000 1.173 89 I CB 1.821 39.727 38.000 -0.157 0.000 1.338 89 I HN 0.577 nan 8.210 nan 0.000 0.456 90 I N 5.371 125.811 120.570 -0.215 0.000 2.447 90 I HA 0.314 4.483 4.170 -0.002 0.000 0.287 90 I C -1.063 174.903 176.117 -0.251 0.000 1.023 90 I CA -0.418 60.799 61.300 -0.138 0.000 1.083 90 I CB 2.027 39.979 38.000 -0.081 0.000 1.245 90 I HN 0.510 nan 8.210 nan 0.000 0.434 91 C N 4.955 124.127 119.300 -0.214 0.000 2.478 91 C HA 0.276 4.735 4.460 -0.002 0.000 0.334 91 C C 1.521 176.461 174.990 -0.083 0.000 1.106 91 C CA -0.281 58.593 59.018 -0.240 0.000 1.363 91 C CB 0.861 28.364 27.740 -0.394 0.000 1.941 91 C HN 0.975 nan 8.230 nan 0.000 0.436 92 T N 2.775 117.283 114.554 -0.076 0.000 2.788 92 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 92 T C 1.767 176.468 174.700 0.003 0.000 1.044 92 T CA 1.575 63.658 62.100 -0.029 0.000 1.139 92 T CB -0.190 68.659 68.868 -0.033 0.000 0.867 92 T HN 0.786 nan 8.240 nan 0.000 0.454 93 K N 0.768 121.162 120.400 -0.010 0.000 2.519 93 K HA 0.101 4.420 4.320 -0.002 0.000 0.196 93 K C 0.855 177.564 176.600 0.181 0.000 1.041 93 K CA 0.156 56.473 56.287 0.051 0.000 0.954 93 K CB -0.502 31.979 32.500 -0.032 0.000 0.774 93 K HN 0.434 nan 8.250 nan 0.000 0.480 94 L N 1.525 122.848 121.223 0.168 0.000 2.292 94 L HA 0.092 4.431 4.340 -0.002 0.000 0.284 94 L C 0.416 177.336 176.870 0.083 0.000 1.065 94 L CA -0.211 54.764 54.840 0.225 0.000 0.806 94 L CB 1.418 43.643 42.059 0.277 0.000 1.175 94 L HN -0.015 nan 8.230 nan 0.000 0.431 95 S N 5.929 121.638 115.700 0.015 0.000 2.584 95 S HA 0.263 4.732 4.470 -0.002 0.000 0.270 95 S C -2.175 172.407 174.600 -0.029 0.000 1.346 95 S CA -1.070 57.113 58.200 -0.028 0.000 1.018 95 S CB 0.552 63.702 63.200 -0.084 0.000 0.899 95 S HN 0.489 nan 8.310 nan 0.000 0.542 96 P HA 0.197 nan 4.420 nan 0.000 0.259 96 P C -0.920 176.366 177.300 -0.024 0.000 1.163 96 P CA 0.332 63.423 63.100 -0.015 0.000 0.760 96 P CB -0.201 31.491 31.700 -0.013 0.000 0.762 97 A N 2.633 125.447 122.820 -0.010 0.000 2.566 97 A HA 0.686 5.005 4.320 -0.002 0.000 0.290 97 A C -1.491 176.090 177.584 -0.005 0.000 1.071 97 A CA -0.406 51.626 52.037 -0.007 0.000 0.658 97 A CB 1.026 20.014 19.000 -0.020 0.000 1.285 97 A HN 0.526 nan 8.150 nan 0.000 0.427 98 A N 0.319 123.134 122.820 -0.009 0.000 2.276 98 A HA 0.674 4.992 4.320 -0.002 0.000 0.316 98 A C -0.598 176.893 177.584 -0.154 0.000 1.229 98 A CA -0.401 51.582 52.037 -0.090 0.000 0.851 98 A CB 0.501 19.483 19.000 -0.031 0.000 1.165 98 A HN 1.514 nan 8.150 nan 0.000 0.513 99 V N 4.265 124.042 119.914 -0.228 0.000 2.555 99 V HA 0.464 4.583 4.120 -0.002 0.000 0.302 99 V C -0.469 175.417 176.094 -0.347 0.000 1.038 99 V CA -0.610 61.623 62.300 -0.111 0.000 0.887 99 V CB 1.546 33.444 31.823 0.124 0.000 0.991 99 V HN 0.932 nan 8.190 nan 0.000 0.434 100 H N 2.426 121.576 119.070 0.133 0.000 2.637 100 H HA 0.790 5.345 4.556 -0.002 0.000 0.363 100 H C -0.955 174.440 175.328 0.112 0.000 1.131 100 H CA -0.468 55.644 56.048 0.107 0.000 1.183 100 H CB 2.592 32.399 29.762 0.075 0.000 1.637 100 H HN 0.493 nan 8.280 nan 0.000 0.531 101 V N 1.284 121.323 119.914 0.207 0.000 3.114 101 V HA 0.590 4.708 4.120 -0.002 0.000 0.308 101 V C -1.099 175.062 176.094 0.112 0.000 1.168 101 V CA -0.402 61.985 62.300 0.145 0.000 1.015 101 V CB 2.528 34.420 31.823 0.116 0.000 1.050 101 V HN 0.797 nan 8.190 nan 0.000 0.433 102 S N 4.621 120.367 115.700 0.077 0.000 2.546 102 S HA 0.768 5.237 4.470 -0.002 0.000 0.272 102 S C -1.409 173.205 174.600 0.024 0.000 1.140 102 S CA -0.528 57.704 58.200 0.055 0.000 0.920 102 S CB 1.245 64.473 63.200 0.048 0.000 1.083 102 S HN 0.660 nan 8.310 nan 0.000 0.476 103 I N 2.691 123.267 120.570 0.010 0.000 2.569 103 I HA 0.568 4.737 4.170 -0.002 0.000 0.296 103 I C 0.016 176.090 176.117 -0.073 0.000 1.028 103 I CA -0.520 60.749 61.300 -0.051 0.000 1.082 103 I CB 2.476 40.446 38.000 -0.050 0.000 1.264 103 I HN 0.578 nan 8.210 nan 0.000 0.429 104 T N 3.661 118.104 114.554 -0.185 0.000 2.864 104 T HA 0.554 4.903 4.350 -0.002 0.000 0.299 104 T C -1.345 173.160 174.700 -0.324 0.000 1.166 104 T CA -0.456 61.568 62.100 -0.126 0.000 1.007 104 T CB 1.285 70.138 68.868 -0.024 0.000 1.219 104 T HN 0.562 nan 8.240 nan 0.000 0.506 105 H N 0.596 119.706 119.070 0.068 0.000 2.961 105 H HA 0.609 5.163 4.556 -0.002 0.000 0.371 105 H C -0.311 175.068 175.328 0.085 0.000 1.190 105 H CA -0.651 55.446 56.048 0.081 0.000 1.138 105 H CB 2.173 31.975 29.762 0.068 0.000 1.816 105 H HN 0.853 nan 8.280 nan 0.000 0.551 106 T N -2.766 111.931 114.554 0.239 0.000 2.716 106 T HA 0.237 4.585 4.350 -0.002 0.000 0.286 106 T C 1.123 175.907 174.700 0.140 0.000 1.052 106 T CA -1.010 61.196 62.100 0.176 0.000 1.024 106 T CB 2.589 71.578 68.868 0.202 0.000 1.349 106 T HN 0.565 nan 8.240 nan 0.000 0.525 107 K N 0.181 120.637 120.400 0.094 0.000 2.063 107 K HA -0.102 4.216 4.320 -0.002 0.000 0.208 107 K C 1.498 178.092 176.600 -0.010 0.000 1.048 107 K CA 1.863 58.174 56.287 0.040 0.000 0.928 107 K CB -0.070 32.447 32.500 0.027 0.000 0.713 107 K HN 0.716 nan 8.250 nan 0.000 0.442 108 E N -1.604 118.563 120.200 -0.056 0.000 2.489 108 E HA 0.069 4.418 4.350 -0.002 0.000 0.204 108 E C -0.646 175.622 176.600 -0.552 0.000 1.006 108 E CA -0.123 56.088 56.400 -0.314 0.000 0.936 108 E CB 0.583 30.000 29.700 -0.472 0.000 1.002 108 E HN 0.156 nan 8.360 nan 0.000 0.488 109 Y N -0.016 120.319 120.300 0.059 0.000 2.576 109 Y HA 0.627 5.176 4.550 -0.002 0.000 0.346 109 Y C -0.367 175.579 175.900 0.076 0.000 1.018 109 Y CA -1.301 56.833 58.100 0.057 0.000 1.050 109 Y CB 1.819 40.302 38.460 0.038 0.000 1.280 109 Y HN -0.173 nan 8.280 nan 0.000 0.474 110 A N 1.051 124.005 122.820 0.223 0.000 2.386 110 A HA 0.977 5.296 4.320 -0.002 0.000 0.311 110 A C -1.287 176.321 177.584 0.040 0.000 1.068 110 A CA -0.302 51.768 52.037 0.055 0.000 0.743 110 A CB 1.107 20.154 19.000 0.078 0.000 1.258 110 A HN 1.012 nan 8.150 nan 0.000 0.429 111 A N 0.373 123.150 122.820 -0.072 0.000 2.556 111 A HA 1.017 5.336 4.320 -0.002 0.000 0.294 111 A C -0.467 177.084 177.584 -0.054 0.000 1.091 111 A CA -0.039 51.984 52.037 -0.023 0.000 0.704 111 A CB 1.508 20.499 19.000 -0.015 0.000 1.300 111 A HN 2.635 nan 8.150 nan 0.000 0.406 112 A N 0.440 123.253 122.820 -0.012 0.000 2.612 112 A HA 0.778 5.096 4.320 -0.002 0.000 0.293 112 A C -1.119 176.476 177.584 0.018 0.000 1.075 112 A CA -0.217 51.818 52.037 -0.004 0.000 0.680 112 A CB 1.349 20.350 19.000 0.001 0.000 1.279 112 A HN 1.561 nan 8.150 nan 0.000 0.411 113 Q N 0.160 119.978 119.800 0.030 0.000 2.421 113 Q HA 0.851 5.189 4.340 -0.002 0.000 0.280 113 Q C -1.708 174.333 176.000 0.069 0.000 1.085 113 Q CA -0.981 54.846 55.803 0.040 0.000 0.807 113 Q CB 2.357 31.112 28.738 0.029 0.000 1.405 113 Q HN 0.621 nan 8.270 nan 0.000 0.419 114 V N 1.262 121.221 119.914 0.075 0.000 2.925 114 V HA 0.597 4.716 4.120 -0.002 0.000 0.311 114 V C -1.064 175.088 176.094 0.096 0.000 1.104 114 V CA -0.730 61.639 62.300 0.115 0.000 0.954 114 V CB 2.354 34.265 31.823 0.147 0.000 1.022 114 V HN 0.711 nan 8.190 nan 0.000 0.427 115 V N 5.048 125.050 119.914 0.147 0.000 2.577 115 V HA 0.557 4.676 4.120 -0.002 0.000 0.303 115 V C -0.589 175.616 176.094 0.186 0.000 1.042 115 V CA -0.393 61.992 62.300 0.142 0.000 0.872 115 V CB 1.939 33.851 31.823 0.147 0.000 0.998 115 V HN 0.679 nan 8.190 nan 0.000 0.423 116 I N 4.027 124.683 120.570 0.142 0.000 2.378 116 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 116 I C -0.025 176.194 176.117 0.170 0.000 0.992 116 I CA -0.413 60.977 61.300 0.151 0.000 1.154 116 I CB 1.696 39.780 38.000 0.139 0.000 1.315 116 I HN 0.607 nan 8.210 nan 0.000 0.448 117 E N 5.420 125.708 120.200 0.147 0.000 2.166 117 E HA 0.541 4.890 4.350 -0.002 0.000 0.275 117 E C 0.209 176.860 176.600 0.086 0.000 0.941 117 E CA -0.676 55.803 56.400 0.132 0.000 0.784 117 E CB 1.434 31.221 29.700 0.146 0.000 1.115 117 E HN 0.661 nan 8.360 nan 0.000 0.399 118 R N 0.000 120.555 120.500 0.091 0.000 2.786 118 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 118 R CA 0.000 56.126 56.100 0.043 0.000 0.921 118 R CB 0.000 30.345 30.300 0.074 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535