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 3bro_1_C DATA FIRST_RESID 4 DATA SEQUENCE DLGRLLKIAS NQXSTRFDIF AKKYDLTGTQ XTIIDYLSRN KNKEVLQRDL DATA SEQUENCE ESEFSIKSST ATVLLQRXEI KKLLYRKVSG KDSRQKCLKL TKKANKLETI DATA SEQUENCE ILSYXDSDQS QXTSGLNKEE VVFLEKILKR XIESD 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.303 176.300 0.006 0.000 2.045 4 D CA 0.000 54.003 54.000 0.004 0.000 0.868 4 D CB 0.000 40.803 40.800 0.004 0.000 0.688 5 L N 1.661 122.889 121.223 0.008 0.000 2.027 5 L HA 0.225 4.565 4.340 -0.000 0.000 0.206 5 L C 2.048 178.921 176.870 0.006 0.000 1.074 5 L CA 2.838 57.684 54.840 0.011 0.000 0.745 5 L CB -0.888 41.180 42.059 0.016 0.000 0.898 5 L HN 0.140 nan 8.230 nan 0.000 0.433 6 G N -1.243 107.560 108.800 0.004 0.000 2.421 6 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 6 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 6 G C 1.807 176.706 174.900 -0.001 0.000 1.143 6 G CA 0.612 45.713 45.100 0.001 0.000 0.784 6 G HN 0.377 nan 8.290 nan 0.000 0.541 7 R N -0.236 120.264 120.500 0.000 0.000 2.081 7 R HA 0.097 4.437 4.340 -0.000 0.000 0.235 7 R C 2.434 178.733 176.300 -0.002 0.000 1.131 7 R CA 1.006 57.106 56.100 -0.001 0.000 0.960 7 R CB -0.306 29.994 30.300 0.000 0.000 0.856 7 R HN 0.370 nan 8.270 nan 0.000 0.436 8 L N 0.184 121.406 121.223 -0.000 0.000 2.156 8 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 8 L C 2.363 179.231 176.870 -0.004 0.000 1.095 8 L CA 0.678 55.518 54.840 -0.001 0.000 0.770 8 L CB -0.266 41.794 42.059 0.003 0.000 0.914 8 L HN 0.265 nan 8.230 nan 0.000 0.439 9 L N 0.119 121.340 121.223 -0.003 0.000 2.042 9 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 9 L C 2.773 179.635 176.870 -0.014 0.000 1.076 9 L CA 1.550 56.385 54.840 -0.008 0.000 0.749 9 L CB -0.254 41.802 42.059 -0.006 0.000 0.893 9 L HN 0.238 nan 8.230 nan 0.000 0.432 10 K N 0.269 120.663 120.400 -0.011 0.000 2.057 10 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 10 K C 2.064 178.655 176.600 -0.015 0.000 1.050 10 K CA 1.412 57.691 56.287 -0.013 0.000 0.935 10 K CB -0.108 32.386 32.500 -0.008 0.000 0.715 10 K HN 0.252 nan 8.250 nan 0.000 0.439 11 I N 1.193 121.756 120.570 -0.012 0.000 2.127 11 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 11 I C 2.561 178.667 176.117 -0.018 0.000 1.075 11 I CA 1.411 62.704 61.300 -0.011 0.000 1.334 11 I CB -0.425 37.571 38.000 -0.006 0.000 1.040 11 I HN 0.269 nan 8.210 nan 0.000 0.405 12 A N -0.376 122.432 122.820 -0.021 0.000 1.877 12 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 12 A C 2.497 180.050 177.584 -0.051 0.000 1.186 12 A CA 2.241 54.260 52.037 -0.029 0.000 0.620 12 A CB -0.899 18.088 19.000 -0.022 0.000 0.822 12 A HN 0.390 nan 8.150 nan 0.000 0.443 13 S N -0.051 115.618 115.700 -0.052 0.000 2.368 13 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 13 S C 1.962 176.511 174.600 -0.085 0.000 1.030 13 S CA 1.704 59.858 58.200 -0.077 0.000 0.999 13 S CB -0.560 62.607 63.200 -0.055 0.000 0.844 13 S HN 0.643 nan 8.310 nan 0.000 0.459 14 N N 1.359 120.028 118.700 -0.053 0.000 2.120 14 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 14 N C 1.118 176.605 175.510 -0.039 0.000 1.024 14 N CA 0.513 53.539 53.050 -0.040 0.000 0.852 14 N CB -0.690 37.785 38.487 -0.020 0.000 1.003 14 N HN 0.648 nan 8.380 nan 0.000 0.424 18 T N 2.931 117.500 114.554 0.026 0.000 2.737 18 T HA 0.068 4.418 4.350 -0.000 0.000 0.265 18 T C 1.858 176.649 174.700 0.151 0.000 1.038 18 T CA 1.555 63.700 62.100 0.077 0.000 1.144 18 T CB -0.279 68.619 68.868 0.050 0.000 0.866 18 T HN 0.400 nan 8.240 nan 0.000 0.434 19 R N 0.080 120.689 120.500 0.182 0.000 2.081 19 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 19 R C 2.227 178.830 176.300 0.504 0.000 1.131 19 R CA 1.264 57.549 56.100 0.309 0.000 0.960 19 R CB -0.481 30.005 30.300 0.309 0.000 0.856 19 R HN 0.310 nan 8.270 nan 0.000 0.436 20 F N 1.441 121.531 119.950 0.233 0.000 2.202 20 F HA -0.178 4.349 4.527 0.000 0.000 0.301 20 F C 1.976 177.875 175.800 0.164 0.000 1.082 20 F CA 1.080 59.231 58.000 0.252 0.000 1.313 20 F CB -0.546 38.579 39.000 0.209 0.000 1.024 20 F HN -0.015 nan 8.300 nan 0.000 0.495 21 D N -0.211 120.379 120.400 0.316 0.000 2.162 21 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 21 D C 2.541 178.916 176.300 0.124 0.000 0.967 21 D CA 0.817 54.924 54.000 0.178 0.000 0.840 21 D CB -0.196 40.679 40.800 0.125 0.000 0.972 21 D HN 0.214 nan 8.370 nan 0.000 0.482 22 I N -0.039 120.620 120.570 0.148 0.000 2.202 22 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 22 I C 2.182 178.343 176.117 0.072 0.000 1.091 22 I CA 0.662 62.023 61.300 0.100 0.000 1.368 22 I CB -0.182 37.893 38.000 0.124 0.000 1.058 22 I HN -0.089 nan 8.210 nan 0.000 0.410 23 F N 1.735 121.664 119.950 -0.035 0.000 2.171 23 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 23 F C 2.426 178.138 175.800 -0.147 0.000 1.090 23 F CA 1.333 59.225 58.000 -0.181 0.000 1.293 23 F CB -0.190 38.455 39.000 -0.592 0.000 1.013 23 F HN -0.012 nan 8.300 nan 0.000 0.486 24 A N -0.007 122.804 122.820 -0.015 0.000 1.930 24 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 24 A C 2.112 179.654 177.584 -0.070 0.000 1.175 24 A CA 1.703 53.731 52.037 -0.015 0.000 0.627 24 A CB -0.732 18.308 19.000 0.066 0.000 0.815 24 A HN 0.360 nan 8.150 nan 0.000 0.443 25 K N 0.522 120.871 120.400 -0.084 0.000 2.113 25 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 25 K C 1.790 178.261 176.600 -0.214 0.000 1.047 25 K CA 1.885 58.108 56.287 -0.105 0.000 0.928 25 K CB -0.258 32.197 32.500 -0.075 0.000 0.716 25 K HN 0.501 nan 8.250 nan 0.000 0.446 26 K N -0.981 119.188 120.400 -0.385 0.000 2.286 26 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 26 K C 0.346 176.405 176.600 -0.901 0.000 1.045 26 K CA 1.347 57.221 56.287 -0.689 0.000 0.935 26 K CB -0.079 31.816 32.500 -1.008 0.000 0.737 26 K HN 0.317 nan 8.250 nan 0.000 0.460 27 Y N -0.097 120.048 120.300 -0.258 0.000 2.713 27 Y HA 0.130 4.680 4.550 -0.000 0.000 0.269 27 Y C -0.457 175.373 175.900 -0.117 0.000 1.106 27 Y CA -1.065 56.927 58.100 -0.180 0.000 1.174 27 Y CB 0.191 38.532 38.460 -0.198 0.000 1.186 27 Y HN 0.010 nan 8.280 nan 0.000 0.555 28 D N 1.277 121.656 120.400 -0.036 0.000 2.689 28 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 28 D C -1.033 175.271 176.300 0.006 0.000 1.148 28 D CA 0.908 54.896 54.000 -0.019 0.000 0.656 28 D CB -0.839 39.954 40.800 -0.012 0.000 1.050 28 D HN 0.410 nan 8.370 nan 0.000 0.426 29 L N -0.704 120.525 121.223 0.009 0.000 2.359 29 L HA 0.603 4.943 4.340 -0.000 0.000 0.256 29 L C 0.791 177.674 176.870 0.023 0.000 1.026 29 L CA -0.690 54.163 54.840 0.021 0.000 0.828 29 L CB 2.060 44.140 42.059 0.035 0.000 1.406 29 L HN 0.141 nan 8.230 nan 0.000 0.413 30 T N -2.612 111.961 114.554 0.032 0.000 2.918 30 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 30 T C 1.151 175.900 174.700 0.083 0.000 1.001 30 T CA -0.019 62.112 62.100 0.051 0.000 1.041 30 T CB 1.657 70.549 68.868 0.039 0.000 1.028 30 T HN 0.710 nan 8.240 nan 0.000 0.511 31 G N 0.802 109.686 108.800 0.140 0.000 2.442 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 31 G C 1.389 176.413 174.900 0.206 0.000 1.141 31 G CA 1.279 46.525 45.100 0.242 0.000 0.763 31 G HN 0.783 nan 8.290 nan 0.000 0.554 32 T N 0.914 115.540 114.554 0.120 0.000 2.701 32 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 32 T C 1.552 176.241 174.700 -0.018 0.000 1.040 32 T CA 0.783 62.905 62.100 0.037 0.000 1.147 32 T CB -0.167 68.689 68.868 -0.020 0.000 0.865 32 T HN 0.416 nan 8.240 nan 0.000 0.426 36 I N 1.716 122.303 120.570 0.028 0.000 2.202 36 I HA 0.074 4.244 4.170 -0.000 0.000 0.242 36 I C 2.408 178.626 176.117 0.167 0.000 1.091 36 I CA 1.458 62.801 61.300 0.072 0.000 1.368 36 I CB -0.336 37.620 38.000 -0.072 0.000 1.058 36 I HN 0.243 nan 8.210 nan 0.000 0.410 37 I N 0.813 121.436 120.570 0.088 0.000 2.151 37 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 37 I C 2.233 178.398 176.117 0.080 0.000 1.080 37 I CA 1.977 63.314 61.300 0.061 0.000 1.339 37 I CB -0.478 37.537 38.000 0.024 0.000 1.039 37 I HN 0.301 nan 8.210 nan 0.000 0.409 38 D N 0.032 120.501 120.400 0.114 0.000 2.116 38 D HA -0.310 4.330 4.640 -0.000 0.000 0.193 38 D C 2.171 178.569 176.300 0.163 0.000 0.998 38 D CA 1.527 55.599 54.000 0.120 0.000 0.836 38 D CB -0.179 40.705 40.800 0.140 0.000 0.951 38 D HN 0.389 nan 8.370 nan 0.000 0.449 39 Y N 0.692 121.075 120.300 0.139 0.000 2.181 39 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 39 Y C 1.824 177.774 175.900 0.083 0.000 1.146 39 Y CA 1.401 59.588 58.100 0.145 0.000 1.164 39 Y CB -0.387 38.265 38.460 0.320 0.000 0.982 39 Y HN 0.061 nan 8.280 nan 0.000 0.515 40 L N -0.793 120.344 121.223 -0.142 0.000 2.056 40 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 40 L C 2.843 179.605 176.870 -0.180 0.000 1.078 40 L CA 1.471 56.159 54.840 -0.254 0.000 0.749 40 L CB -0.939 41.067 42.059 -0.089 0.000 0.901 40 L HN 0.283 nan 8.230 nan 0.000 0.433 41 S N 0.941 116.589 115.700 -0.086 0.000 2.365 41 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 41 S C 2.004 176.559 174.600 -0.074 0.000 1.039 41 S CA 1.701 59.864 58.200 -0.062 0.000 1.033 41 S CB -0.191 62.994 63.200 -0.025 0.000 0.887 41 S HN 0.496 nan 8.310 nan 0.000 0.447 42 R N 0.453 120.906 120.500 -0.079 0.000 2.313 42 R HA 0.244 4.584 4.340 -0.000 0.000 0.199 42 R C 0.497 176.727 176.300 -0.116 0.000 0.958 42 R CA 0.587 56.645 56.100 -0.070 0.000 1.047 42 R CB -0.420 29.864 30.300 -0.026 0.000 0.955 42 R HN 0.369 nan 8.270 nan 0.000 0.481 43 N N 1.194 119.773 118.700 -0.201 0.000 2.401 43 N HA 0.097 4.837 4.740 -0.000 0.000 0.264 43 N C 0.084 175.496 175.510 -0.164 0.000 1.238 43 N CA -0.077 52.843 53.050 -0.216 0.000 0.889 43 N CB 0.980 39.230 38.487 -0.394 0.000 1.196 43 N HN 0.186 nan 8.380 nan 0.000 0.511 44 K N 1.147 121.477 120.400 -0.118 0.000 2.211 44 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 44 K C 1.284 177.844 176.600 -0.066 0.000 1.050 44 K CA 0.887 57.122 56.287 -0.087 0.000 0.945 44 K CB 0.178 32.640 32.500 -0.064 0.000 0.732 44 K HN 0.249 nan 8.250 nan 0.000 0.451 45 N N 1.198 119.863 118.700 -0.060 0.000 2.434 45 N HA -0.072 4.668 4.740 -0.000 0.000 0.196 45 N C -0.507 174.979 175.510 -0.041 0.000 1.183 45 N CA 0.226 53.251 53.050 -0.043 0.000 0.849 45 N CB -0.026 38.441 38.487 -0.034 0.000 0.992 45 N HN 0.191 nan 8.380 nan 0.000 0.460 46 K N -1.279 119.090 120.400 -0.052 0.000 2.548 46 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 46 K C -1.258 175.313 176.600 -0.048 0.000 1.006 46 K CA -0.768 55.493 56.287 -0.042 0.000 0.892 46 K CB 1.350 33.828 32.500 -0.037 0.000 1.499 46 K HN -0.153 nan 8.250 nan 0.000 0.433 47 E N 1.245 121.426 120.200 -0.032 0.000 2.257 47 E HA 0.176 4.526 4.350 -0.000 0.000 0.278 47 E C -0.811 175.774 176.600 -0.024 0.000 1.049 47 E CA -0.570 55.812 56.400 -0.030 0.000 0.876 47 E CB 1.510 31.200 29.700 -0.016 0.000 1.035 47 E HN 0.223 nan 8.360 nan 0.000 0.419 48 V N 6.093 125.987 119.914 -0.034 0.000 2.350 48 V HA 0.212 4.332 4.120 -0.000 0.000 0.276 48 V C 0.271 176.379 176.094 0.023 0.000 1.028 48 V CA -0.482 61.818 62.300 0.001 0.000 0.860 48 V CB 0.578 32.384 31.823 -0.028 0.000 0.990 48 V HN 0.540 nan 8.190 nan 0.000 0.453 49 L N 3.363 124.614 121.223 0.046 0.000 2.421 49 L HA 0.321 4.661 4.340 -0.000 0.000 0.263 49 L C 1.713 178.627 176.870 0.073 0.000 1.122 49 L CA -0.187 54.679 54.840 0.045 0.000 0.804 49 L CB 0.768 42.850 42.059 0.037 0.000 1.150 49 L HN 0.675 nan 8.230 nan 0.000 0.457 50 Q N 1.356 121.190 119.800 0.056 0.000 2.096 50 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 50 Q C 2.011 178.052 176.000 0.068 0.000 0.982 50 Q CA 2.239 58.080 55.803 0.063 0.000 0.850 50 Q CB 0.049 28.811 28.738 0.040 0.000 0.901 50 Q HN 0.658 nan 8.270 nan 0.000 0.422 51 R N -0.260 120.272 120.500 0.053 0.000 2.237 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.219 51 R C 1.138 177.472 176.300 0.056 0.000 1.080 51 R CA 1.586 57.714 56.100 0.046 0.000 0.995 51 R CB -0.090 30.230 30.300 0.033 0.000 0.875 51 R HN 0.252 nan 8.270 nan 0.000 0.462 52 D N 1.172 121.621 120.400 0.082 0.000 2.123 52 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 52 D C 1.933 178.308 176.300 0.125 0.000 0.976 52 D CA 0.915 54.980 54.000 0.109 0.000 0.831 52 D CB -0.148 40.745 40.800 0.154 0.000 0.974 52 D HN 0.229 nan 8.370 nan 0.000 0.469 53 L N 1.102 122.428 121.223 0.171 0.000 2.046 53 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 53 L C 2.127 179.067 176.870 0.116 0.000 1.077 53 L CA 1.501 56.434 54.840 0.155 0.000 0.747 53 L CB -0.041 42.149 42.059 0.217 0.000 0.896 53 L HN -0.062 nan 8.230 nan 0.000 0.432 54 E N -1.080 119.169 120.200 0.081 0.000 2.077 54 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 54 E C 2.254 178.877 176.600 0.039 0.000 0.989 54 E CA 1.445 57.883 56.400 0.063 0.000 0.800 54 E CB -0.106 29.618 29.700 0.041 0.000 0.746 54 E HN 0.466 nan 8.360 nan 0.000 0.452 55 S N 0.525 116.231 115.700 0.011 0.000 2.355 55 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 55 S C 2.020 176.566 174.600 -0.089 0.000 1.031 55 S CA 1.528 59.715 58.200 -0.022 0.000 0.993 55 S CB -0.106 63.088 63.200 -0.010 0.000 0.859 55 S HN 0.194 nan 8.310 nan 0.000 0.453 56 E N 0.389 120.484 120.200 -0.176 0.000 2.070 56 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 56 E C 1.136 177.407 176.600 -0.548 0.000 1.004 56 E CA 1.785 57.922 56.400 -0.439 0.000 0.805 56 E CB -0.461 28.736 29.700 -0.838 0.000 0.744 56 E HN 0.696 nan 8.360 nan 0.000 0.451 57 F N -0.174 119.663 119.950 -0.188 0.000 2.695 57 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 57 F C 0.894 176.647 175.800 -0.078 0.000 1.091 57 F CA 0.406 58.328 58.000 -0.129 0.000 1.300 57 F CB 0.300 39.221 39.000 -0.133 0.000 1.071 57 F HN -0.155 nan 8.300 nan 0.000 0.578 58 S N 1.758 117.487 115.700 0.048 0.000 3.550 58 S HA -0.217 4.252 4.470 -0.000 0.000 0.372 58 S C -0.068 174.561 174.600 0.049 0.000 0.966 58 S CA 0.417 58.634 58.200 0.028 0.000 1.229 58 S CB -1.826 61.375 63.200 0.002 0.000 0.917 58 S HN 0.438 nan 8.310 nan 0.000 0.496 59 I N -1.617 118.990 120.570 0.061 0.000 2.646 59 I HA 0.626 4.796 4.170 -0.000 0.000 0.299 59 I C 0.301 176.433 176.117 0.026 0.000 1.036 59 I CA -1.448 59.876 61.300 0.041 0.000 1.074 59 I CB 1.406 39.428 38.000 0.037 0.000 1.258 59 I HN -0.034 nan 8.210 nan 0.000 0.430 60 K N 2.745 123.154 120.400 0.016 0.000 2.380 60 K HA 0.120 4.440 4.320 -0.000 0.000 0.267 60 K C 1.103 177.710 176.600 0.012 0.000 0.990 60 K CA -0.042 56.252 56.287 0.012 0.000 0.946 60 K CB 0.733 33.237 32.500 0.008 0.000 0.937 60 K HN 0.722 nan 8.250 nan 0.000 0.491 61 S N 0.970 116.677 115.700 0.012 0.000 2.365 61 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 61 S C 2.072 176.677 174.600 0.008 0.000 1.039 61 S CA 1.990 60.198 58.200 0.012 0.000 1.033 61 S CB -0.286 62.921 63.200 0.012 0.000 0.887 61 S HN 0.794 nan 8.310 nan 0.000 0.447 62 S N 1.617 117.321 115.700 0.006 0.000 2.368 62 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 62 S C 1.926 176.526 174.600 0.001 0.000 1.030 62 S CA 1.675 59.877 58.200 0.004 0.000 0.999 62 S CB -1.296 61.907 63.200 0.004 0.000 0.844 62 S HN 0.510 nan 8.310 nan 0.000 0.459 63 T N 2.860 117.414 114.554 -0.000 0.000 2.708 63 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 63 T C 2.263 176.955 174.700 -0.013 0.000 1.037 63 T CA 1.423 63.520 62.100 -0.006 0.000 1.146 63 T CB -0.880 67.984 68.868 -0.006 0.000 0.865 63 T HN 0.625 nan 8.240 nan 0.000 0.435 64 A N 1.398 124.213 122.820 -0.008 0.000 1.877 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 64 A C 2.581 180.161 177.584 -0.006 0.000 1.186 64 A CA 2.139 54.169 52.037 -0.012 0.000 0.620 64 A CB -1.387 17.616 19.000 0.006 0.000 0.822 64 A HN 0.459 nan 8.150 nan 0.000 0.443 65 T N -0.222 114.333 114.554 0.001 0.000 2.635 65 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 65 T C 1.888 176.589 174.700 0.001 0.000 1.040 65 T CA 1.784 63.887 62.100 0.005 0.000 1.156 65 T CB -0.542 68.330 68.868 0.007 0.000 0.863 65 T HN 0.147 nan 8.240 nan 0.000 0.430 66 V N 1.394 121.307 119.914 -0.002 0.000 2.332 66 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 66 V C 2.397 178.487 176.094 -0.007 0.000 1.055 66 V CA 1.587 63.885 62.300 -0.003 0.000 1.038 66 V CB -0.653 31.167 31.823 -0.004 0.000 0.651 66 V HN 0.344 nan 8.190 nan 0.000 0.450 67 L N -0.640 120.574 121.223 -0.016 0.000 2.056 67 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 67 L C 2.149 179.008 176.870 -0.018 0.000 1.078 67 L CA 1.867 56.691 54.840 -0.026 0.000 0.749 67 L CB -0.369 41.659 42.059 -0.052 0.000 0.901 67 L HN 0.196 nan 8.230 nan 0.000 0.433 68 L N -1.134 120.082 121.223 -0.012 0.000 2.109 68 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 68 L C 2.620 179.496 176.870 0.010 0.000 1.086 68 L CA 1.073 55.913 54.840 -0.001 0.000 0.760 68 L CB -0.561 41.501 42.059 0.006 0.000 0.910 68 L HN 0.338 nan 8.230 nan 0.000 0.437 69 Q N -0.255 119.551 119.800 0.010 0.000 2.135 69 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 69 Q C 1.240 177.248 176.000 0.013 0.000 0.981 69 Q CA 0.961 56.773 55.803 0.014 0.000 0.856 69 Q CB -0.050 28.695 28.738 0.011 0.000 0.902 69 Q HN 0.217 nan 8.270 nan 0.000 0.425 73 I N 2.083 122.669 120.570 0.026 0.000 2.315 73 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 73 I C 1.944 178.071 176.117 0.017 0.000 1.125 73 I CA 1.455 62.766 61.300 0.018 0.000 1.392 73 I CB -0.074 37.933 38.000 0.013 0.000 1.065 73 I HN 0.022 nan 8.210 nan 0.000 0.424 74 K N 0.700 121.112 120.400 0.020 0.000 2.404 74 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 74 K C 0.059 176.674 176.600 0.025 0.000 1.023 74 K CA 0.055 56.353 56.287 0.018 0.000 1.094 74 K CB 0.369 32.879 32.500 0.016 0.000 0.841 74 K HN 0.090 nan 8.250 nan 0.000 0.523 75 K N 0.033 120.453 120.400 0.034 0.000 3.129 75 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 75 K C 0.484 177.119 176.600 0.058 0.000 1.123 75 K CA 0.555 56.869 56.287 0.045 0.000 0.800 75 K CB -2.144 30.372 32.500 0.027 0.000 1.238 75 K HN 0.264 nan 8.250 nan 0.000 0.492 76 L N -0.825 120.431 121.223 0.056 0.000 2.298 76 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 76 L C 1.030 177.938 176.870 0.063 0.000 1.084 76 L CA 0.433 55.303 54.840 0.049 0.000 0.816 76 L CB 0.051 42.128 42.059 0.030 0.000 0.967 76 L HN 0.300 nan 8.230 nan 0.000 0.460 77 L N -3.330 117.940 121.223 0.079 0.000 2.502 77 L HA 0.607 4.947 4.340 -0.000 0.000 0.253 77 L C -0.946 176.027 176.870 0.170 0.000 1.070 77 L CA -1.176 53.707 54.840 0.071 0.000 0.871 77 L CB 1.235 43.286 42.059 -0.013 0.000 1.487 77 L HN 0.052 nan 8.230 nan 0.000 0.408 78 Y N -2.426 117.879 120.300 0.008 0.000 2.625 78 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 78 Y C -0.918 174.989 175.900 0.010 0.000 1.123 78 Y CA -1.385 56.719 58.100 0.008 0.000 1.046 78 Y CB 1.583 40.046 38.460 0.005 0.000 1.299 78 Y HN 0.584 nan 8.280 nan 0.000 0.464 79 R N 2.465 123.039 120.500 0.124 0.000 2.205 79 R HA 0.296 4.636 4.340 -0.000 0.000 0.342 79 R C -0.756 175.619 176.300 0.125 0.000 1.058 79 R CA -0.663 55.465 56.100 0.046 0.000 0.904 79 R CB 0.986 31.319 30.300 0.054 0.000 1.089 79 R HN 0.591 nan 8.270 nan 0.000 0.471 80 K N 2.578 123.002 120.400 0.040 0.000 2.172 80 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 80 K C -0.184 176.455 176.600 0.065 0.000 1.013 80 K CA -0.588 55.773 56.287 0.123 0.000 0.913 80 K CB 1.169 33.709 32.500 0.068 0.000 1.055 80 K HN 0.210 nan 8.250 nan 0.000 0.461 81 V N 3.256 123.214 119.914 0.074 0.000 2.617 81 V HA -0.094 4.026 4.120 -0.000 0.000 0.304 81 V C 0.641 176.754 176.094 0.032 0.000 1.040 81 V CA 0.201 62.527 62.300 0.045 0.000 1.149 81 V CB 0.943 32.790 31.823 0.041 0.000 0.914 81 V HN 0.843 nan 8.190 nan 0.000 0.487 82 S N 4.259 119.971 115.700 0.020 0.000 2.533 82 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 82 S C 1.425 176.033 174.600 0.013 0.000 1.304 82 S CA -0.021 58.187 58.200 0.012 0.000 1.063 82 S CB 1.150 64.355 63.200 0.009 0.000 0.881 82 S HN 1.000 nan 8.310 nan 0.000 0.493 83 G N 4.082 112.888 108.800 0.011 0.000 2.403 83 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 83 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 83 G C 1.364 176.269 174.900 0.007 0.000 1.154 83 G CA 0.450 45.556 45.100 0.010 0.000 0.784 83 G HN 0.748 nan 8.290 nan 0.000 0.538 84 K N -0.467 119.936 120.400 0.005 0.000 2.057 84 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 84 K C -0.127 176.477 176.600 0.006 0.000 1.049 84 K CA 1.233 57.523 56.287 0.005 0.000 0.931 84 K CB 0.161 32.663 32.500 0.003 0.000 0.714 84 K HN 0.274 nan 8.250 nan 0.000 0.440 85 D N -1.262 119.142 120.400 0.007 0.000 2.470 85 D HA 0.034 4.674 4.640 -0.000 0.000 0.233 85 D C 0.042 176.348 176.300 0.011 0.000 1.372 85 D CA -0.237 53.768 54.000 0.008 0.000 0.994 85 D CB 1.514 42.319 40.800 0.008 0.000 1.377 85 D HN 0.033 nan 8.370 nan 0.000 0.586 86 S N 3.075 118.782 115.700 0.011 0.000 2.555 86 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 86 S C 1.206 175.815 174.600 0.015 0.000 0.978 86 S CA 0.259 58.468 58.200 0.014 0.000 0.934 86 S CB -0.100 63.108 63.200 0.013 0.000 0.766 86 S HN 0.460 nan 8.310 nan 0.000 0.533 87 R N 0.513 121.021 120.500 0.013 0.000 2.356 87 R HA 0.388 4.728 4.340 -0.000 0.000 0.234 87 R C 0.486 176.794 176.300 0.014 0.000 0.929 87 R CA -0.011 56.097 56.100 0.013 0.000 1.084 87 R CB 0.002 30.309 30.300 0.011 0.000 1.105 87 R HN 0.511 nan 8.270 nan 0.000 0.515 88 Q N 0.507 120.315 119.800 0.014 0.000 2.399 88 Q HA 0.357 4.697 4.340 -0.000 0.000 0.276 88 Q C -1.084 174.926 176.000 0.016 0.000 1.098 88 Q CA -0.879 54.933 55.803 0.014 0.000 0.827 88 Q CB 1.482 30.227 28.738 0.012 0.000 1.386 88 Q HN -0.181 nan 8.270 nan 0.000 0.443 89 K N 0.918 121.328 120.400 0.016 0.000 2.318 89 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 89 K C -0.926 175.676 176.600 0.005 0.000 0.942 89 K CA -0.584 55.712 56.287 0.016 0.000 0.808 89 K CB 1.697 34.211 32.500 0.023 0.000 1.189 89 K HN 0.897 nan 8.250 nan 0.000 0.428 90 C N 0.023 119.316 119.300 -0.012 0.000 2.848 90 C HA 0.698 5.158 4.460 -0.000 0.000 0.317 90 C C -0.262 174.680 174.990 -0.079 0.000 1.260 90 C CA -1.187 57.811 59.018 -0.032 0.000 1.656 90 C CB 0.122 27.842 27.740 -0.034 0.000 2.174 90 C HN 0.732 nan 8.230 nan 0.000 0.479 91 L N 2.156 123.327 121.223 -0.086 0.000 2.307 91 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 91 L C 0.133 176.873 176.870 -0.218 0.000 1.051 91 L CA 0.010 54.774 54.840 -0.126 0.000 0.804 91 L CB 1.023 43.057 42.059 -0.041 0.000 1.197 91 L HN 0.672 nan 8.230 nan 0.000 0.431 92 K N 4.140 124.309 120.400 -0.385 0.000 2.513 92 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 92 K C -1.003 175.366 176.600 -0.385 0.000 0.939 92 K CA -0.661 55.337 56.287 -0.483 0.000 0.793 92 K CB 2.596 34.566 32.500 -0.883 0.000 1.241 92 K HN 0.444 nan 8.250 nan 0.000 0.431 93 L N 2.366 123.485 121.223 -0.173 0.000 2.426 93 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 93 L C 1.356 178.264 176.870 0.064 0.000 1.169 93 L CA -0.073 54.739 54.840 -0.047 0.000 0.836 93 L CB 0.646 42.688 42.059 -0.027 0.000 1.112 93 L HN 0.742 nan 8.230 nan 0.000 0.465 94 T N -1.056 113.577 114.554 0.132 0.000 2.810 94 T HA 0.226 4.576 4.350 -0.000 0.000 0.277 94 T C 0.968 175.721 174.700 0.089 0.000 0.973 94 T CA -0.730 61.477 62.100 0.177 0.000 0.949 94 T CB 1.056 70.019 68.868 0.158 0.000 1.075 94 T HN 0.518 nan 8.240 nan 0.000 0.537 95 K N 0.004 120.446 120.400 0.069 0.000 2.057 95 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 95 K C 2.401 179.018 176.600 0.027 0.000 1.049 95 K CA 1.201 57.511 56.287 0.038 0.000 0.931 95 K CB -0.212 32.304 32.500 0.027 0.000 0.714 95 K HN 0.582 nan 8.250 nan 0.000 0.440 96 K N 0.891 121.309 120.400 0.030 0.000 2.020 96 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 96 K C 2.145 178.755 176.600 0.017 0.000 1.050 96 K CA 1.677 57.978 56.287 0.023 0.000 0.929 96 K CB -0.168 32.348 32.500 0.026 0.000 0.714 96 K HN 0.161 nan 8.250 nan 0.000 0.443 97 A N 1.371 124.204 122.820 0.021 0.000 1.898 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 97 A C 1.775 179.357 177.584 -0.003 0.000 1.181 97 A CA 1.662 53.704 52.037 0.008 0.000 0.620 97 A CB -0.620 18.390 19.000 0.016 0.000 0.819 97 A HN 0.383 nan 8.150 nan 0.000 0.442 98 N N 0.269 118.972 118.700 0.006 0.000 2.192 98 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 98 N C 1.551 177.056 175.510 -0.009 0.000 1.013 98 N CA 1.517 54.567 53.050 -0.000 0.000 0.863 98 N CB -0.307 38.186 38.487 0.010 0.000 0.990 98 N HN 0.595 nan 8.380 nan 0.000 0.430 99 K N 0.370 120.765 120.400 -0.008 0.000 2.057 99 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 99 K C 1.941 178.517 176.600 -0.041 0.000 1.049 99 K CA 0.828 57.106 56.287 -0.014 0.000 0.931 99 K CB -0.115 32.384 32.500 -0.002 0.000 0.714 99 K HN 0.180 nan 8.250 nan 0.000 0.440 100 L N 0.764 121.948 121.223 -0.065 0.000 2.270 100 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 100 L C 2.018 178.821 176.870 -0.111 0.000 1.104 100 L CA 0.597 55.353 54.840 -0.139 0.000 0.804 100 L CB -0.342 41.619 42.059 -0.163 0.000 0.937 100 L HN 0.149 nan 8.230 nan 0.000 0.450 101 E N 0.049 120.214 120.200 -0.059 0.000 2.113 101 E HA -0.365 3.985 4.350 -0.000 0.000 0.210 101 E C 2.130 178.710 176.600 -0.033 0.000 1.040 101 E CA 2.394 58.772 56.400 -0.036 0.000 0.847 101 E CB -0.381 29.305 29.700 -0.023 0.000 0.755 101 E HN 0.450 nan 8.360 nan 0.000 0.459 102 T N 0.704 115.239 114.554 -0.031 0.000 2.607 102 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 102 T C 1.927 176.619 174.700 -0.014 0.000 1.049 102 T CA 1.954 64.043 62.100 -0.018 0.000 1.162 102 T CB -0.334 68.527 68.868 -0.012 0.000 0.863 102 T HN 0.155 nan 8.240 nan 0.000 0.424 103 I N 0.394 120.940 120.570 -0.040 0.000 2.163 103 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 103 I C 2.562 178.701 176.117 0.037 0.000 1.085 103 I CA 1.561 62.852 61.300 -0.015 0.000 1.347 103 I CB -0.523 37.361 38.000 -0.193 0.000 1.044 103 I HN 0.328 nan 8.210 nan 0.000 0.408 104 I N 0.860 121.421 120.570 -0.015 0.000 2.142 104 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 104 I C 2.563 178.695 176.117 0.024 0.000 1.078 104 I CA 1.513 62.829 61.300 0.026 0.000 1.343 104 I CB -0.367 37.626 38.000 -0.011 0.000 1.046 104 I HN 0.195 nan 8.210 nan 0.000 0.405 105 L N 0.462 121.688 121.223 0.005 0.000 2.042 105 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 105 L C 2.829 179.687 176.870 -0.020 0.000 1.076 105 L CA 1.943 56.781 54.840 -0.003 0.000 0.749 105 L CB -1.124 40.933 42.059 -0.003 0.000 0.893 105 L HN 0.419 nan 8.230 nan 0.000 0.432 106 S N -0.867 114.828 115.700 -0.009 0.000 2.387 106 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 106 S C 1.154 175.712 174.600 -0.070 0.000 1.026 106 S CA 0.050 58.237 58.200 -0.022 0.000 0.972 106 S CB -0.619 62.586 63.200 0.009 0.000 0.814 106 S HN 0.364 nan 8.310 nan 0.000 0.477 110 S N 0.623 116.183 115.700 -0.232 0.000 2.436 110 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 110 S C 1.548 175.993 174.600 -0.260 0.000 1.014 110 S CA 1.548 59.619 58.200 -0.215 0.000 0.950 110 S CB 0.185 63.267 63.200 -0.197 0.000 0.784 110 S HN 0.129 nan 8.310 nan 0.000 0.504 111 D N 1.446 121.589 120.400 -0.428 0.000 2.084 111 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 111 D C 2.204 178.439 176.300 -0.108 0.000 0.985 111 D CA 1.339 55.152 54.000 -0.312 0.000 0.826 111 D CB -0.309 40.259 40.800 -0.387 0.000 0.978 111 D HN 0.519 nan 8.370 nan 0.000 0.456 112 Q N -0.232 119.521 119.800 -0.079 0.000 2.084 112 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 112 Q C 2.116 178.093 176.000 -0.037 0.000 0.978 112 Q CA 1.645 57.432 55.803 -0.027 0.000 0.844 112 Q CB -0.075 28.659 28.738 -0.008 0.000 0.898 112 Q HN 0.150 nan 8.270 nan 0.000 0.426 113 S N 0.442 116.107 115.700 -0.057 0.000 2.353 113 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 113 S C 0.942 175.520 174.600 -0.036 0.000 1.035 113 S CA 1.078 59.251 58.200 -0.044 0.000 1.025 113 S CB -0.327 62.842 63.200 -0.053 0.000 0.902 113 S HN 0.441 nan 8.310 nan 0.000 0.440 117 S N 0.863 116.558 115.700 -0.007 0.000 2.395 117 S HA 0.205 4.675 4.470 -0.000 0.000 0.225 117 S C 2.264 176.861 174.600 -0.005 0.000 1.027 117 S CA 1.174 59.369 58.200 -0.007 0.000 0.965 117 S CB -0.945 62.250 63.200 -0.008 0.000 0.812 117 S HN 0.766 nan 8.310 nan 0.000 0.482 118 G N 1.017 109.815 108.800 -0.003 0.000 2.679 118 G HA2 0.263 4.223 3.960 -0.000 0.000 0.212 118 G HA3 0.263 4.223 3.960 -0.000 0.000 0.212 118 G C 0.394 175.292 174.900 -0.003 0.000 1.137 118 G CA -0.005 45.093 45.100 -0.003 0.000 0.787 118 G HN 0.476 nan 8.290 nan 0.000 0.534 119 L N 1.024 122.246 121.223 -0.002 0.000 2.309 119 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 119 L C -0.379 176.492 176.870 0.000 0.000 1.036 119 L CA -1.100 53.740 54.840 0.000 0.000 0.806 119 L CB 1.413 43.476 42.059 0.006 0.000 1.220 119 L HN -0.056 nan 8.230 nan 0.000 0.429 120 N N 1.917 120.617 118.700 -0.001 0.000 2.503 120 N HA 0.051 4.791 4.740 -0.000 0.000 0.267 120 N C 0.814 176.328 175.510 0.008 0.000 1.214 120 N CA -0.279 52.771 53.050 0.001 0.000 0.959 120 N CB 1.350 39.835 38.487 -0.004 0.000 1.142 120 N HN 0.562 nan 8.380 nan 0.000 0.455 121 K N 0.784 121.190 120.400 0.009 0.000 2.147 121 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 121 K C 0.694 177.310 176.600 0.027 0.000 1.049 121 K CA 1.490 57.786 56.287 0.015 0.000 0.936 121 K CB -0.026 32.480 32.500 0.010 0.000 0.722 121 K HN 0.362 nan 8.250 nan 0.000 0.446 122 E N 1.408 121.624 120.200 0.026 0.000 2.153 122 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 122 E C 1.811 178.453 176.600 0.070 0.000 0.988 122 E CA 1.577 58.002 56.400 0.042 0.000 0.811 122 E CB -0.001 29.713 29.700 0.023 0.000 0.746 122 E HN 0.498 nan 8.360 nan 0.000 0.466 123 E N 0.085 120.313 120.200 0.047 0.000 2.072 123 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 123 E C 2.116 178.781 176.600 0.107 0.000 0.985 123 E CA 1.148 57.588 56.400 0.067 0.000 0.801 123 E CB 0.016 29.730 29.700 0.023 0.000 0.750 123 E HN 0.091 nan 8.360 nan 0.000 0.452 124 V N 1.102 121.056 119.914 0.066 0.000 2.295 124 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 124 V C 2.366 178.495 176.094 0.058 0.000 1.049 124 V CA 1.333 63.664 62.300 0.052 0.000 1.024 124 V CB -0.433 31.406 31.823 0.027 0.000 0.648 124 V HN 0.124 nan 8.190 nan 0.000 0.447 125 V N -0.638 119.315 119.914 0.065 0.000 2.261 125 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 125 V C 2.158 178.295 176.094 0.070 0.000 1.047 125 V CA 2.511 64.843 62.300 0.054 0.000 1.015 125 V CB -0.749 31.107 31.823 0.055 0.000 0.642 125 V HN 0.541 nan 8.190 nan 0.000 0.446 126 F N 0.307 120.252 119.950 -0.009 0.000 2.065 126 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 126 F C 2.153 177.947 175.800 -0.010 0.000 1.112 126 F CA 2.233 60.227 58.000 -0.009 0.000 1.212 126 F CB -0.349 38.646 39.000 -0.008 0.000 0.975 126 F HN 0.130 nan 8.300 nan 0.000 0.476 127 L N 0.809 122.116 121.223 0.139 0.000 2.046 127 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 127 L C 2.382 179.222 176.870 -0.050 0.000 1.077 127 L CA 2.147 57.015 54.840 0.046 0.000 0.747 127 L CB -1.236 40.873 42.059 0.083 0.000 0.896 127 L HN 0.355 nan 8.230 nan 0.000 0.432 128 E N -0.447 119.731 120.200 -0.038 0.000 2.058 128 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 128 E C 2.015 178.558 176.600 -0.095 0.000 0.997 128 E CA 1.343 57.711 56.400 -0.054 0.000 0.801 128 E CB 0.067 29.746 29.700 -0.036 0.000 0.746 128 E HN 0.414 nan 8.360 nan 0.000 0.450 129 K N 0.392 120.709 120.400 -0.138 0.000 2.057 129 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 129 K C 2.200 178.674 176.600 -0.210 0.000 1.049 129 K CA 0.684 56.867 56.287 -0.173 0.000 0.931 129 K CB -0.448 31.920 32.500 -0.219 0.000 0.714 129 K HN 0.206 nan 8.250 nan 0.000 0.440 130 I N 1.477 121.867 120.570 -0.301 0.000 2.179 130 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 130 I C 2.352 178.389 176.117 -0.134 0.000 1.088 130 I CA 1.029 62.175 61.300 -0.256 0.000 1.357 130 I CB -0.928 36.888 38.000 -0.307 0.000 1.051 130 I HN 0.042 nan 8.210 nan 0.000 0.409 131 L N 0.093 121.255 121.223 -0.103 0.000 2.046 131 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 131 L C 2.530 179.363 176.870 -0.063 0.000 1.077 131 L CA 1.460 56.261 54.840 -0.065 0.000 0.747 131 L CB -0.609 41.420 42.059 -0.049 0.000 0.896 131 L HN 0.246 nan 8.230 nan 0.000 0.432 132 K N 0.493 120.850 120.400 -0.072 0.000 2.063 132 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 132 K C 1.512 178.076 176.600 -0.059 0.000 1.048 132 K CA 0.858 57.107 56.287 -0.064 0.000 0.928 132 K CB 0.054 32.514 32.500 -0.067 0.000 0.713 132 K HN -0.013 nan 8.250 nan 0.000 0.442 136 E N 1.246 121.428 120.200 -0.030 0.000 2.118 136 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 136 E C 1.625 178.212 176.600 -0.021 0.000 0.992 136 E CA 1.862 58.245 56.400 -0.027 0.000 0.804 136 E CB 0.028 29.710 29.700 -0.030 0.000 0.741 136 E HN 0.340 nan 8.360 nan 0.000 0.458 137 S N 0.669 116.356 115.700 -0.022 0.000 2.562 137 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 137 S C 0.486 175.078 174.600 -0.014 0.000 0.975 137 S CA -0.022 58.168 58.200 -0.017 0.000 0.918 137 S CB -0.114 63.075 63.200 -0.019 0.000 0.772 137 S HN 0.300 nan 8.310 nan 0.000 0.531 138 D N 0.000 120.392 120.400 -0.013 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 138 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 138 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683