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 2hgu_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRAD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 N N 1.278 119.981 118.700 0.005 0.000 1.454 2 N HA -0.265 4.475 4.740 -0.000 0.000 0.096 2 N C 0.696 176.209 175.510 0.006 0.000 0.754 2 N CA 2.318 55.370 53.050 0.004 0.000 0.834 2 N CB -0.118 38.370 38.487 0.002 0.000 0.859 2 N HN 0.611 nan 8.380 nan 0.000 0.752 3 R N 0.034 120.536 120.500 0.003 0.000 2.317 3 R HA -0.224 4.116 4.340 -0.000 0.000 0.222 3 R C 2.148 178.452 176.300 0.007 0.000 1.087 3 R CA 2.718 58.819 56.100 0.002 0.000 0.840 3 R CB -1.561 28.738 30.300 -0.002 0.000 0.874 3 R HN 0.777 nan 8.270 nan 0.000 0.418 4 G N 0.236 109.039 108.800 0.005 0.000 2.808 4 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.225 4 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.225 4 G C 1.460 176.369 174.900 0.015 0.000 1.210 4 G CA 2.284 47.389 45.100 0.009 0.000 0.777 4 G HN 0.647 nan 8.290 nan 0.000 0.640 5 A N 1.068 123.896 122.820 0.013 0.000 2.200 5 A HA -0.153 4.167 4.320 -0.000 0.000 0.210 5 A C 2.453 180.050 177.584 0.022 0.000 1.266 5 A CA 3.239 55.285 52.037 0.016 0.000 0.839 5 A CB -0.996 18.012 19.000 0.013 0.000 0.813 5 A HN 0.778 nan 8.150 nan 0.000 0.520 6 L N -0.051 121.184 121.223 0.020 0.000 2.013 6 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 6 L C 2.535 179.426 176.870 0.036 0.000 1.073 6 L CA 2.317 57.173 54.840 0.027 0.000 0.753 6 L CB -2.390 39.682 42.059 0.022 0.000 0.890 6 L HN 0.577 nan 8.230 nan 0.000 0.432 7 I N 0.159 120.746 120.570 0.029 0.000 2.142 7 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 7 I C 2.565 178.712 176.117 0.050 0.000 1.078 7 I CA 1.213 62.534 61.300 0.035 0.000 1.343 7 I CB -1.406 36.604 38.000 0.016 0.000 1.046 7 I HN 0.277 nan 8.210 nan 0.000 0.405 8 K N 1.095 121.519 120.400 0.040 0.000 2.090 8 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 8 K C 2.197 178.834 176.600 0.061 0.000 1.055 8 K CA 2.049 58.365 56.287 0.048 0.000 0.941 8 K CB -0.396 32.127 32.500 0.038 0.000 0.722 8 K HN 0.363 nan 8.250 nan 0.000 0.458 9 L N 0.214 121.470 121.223 0.055 0.000 1.932 9 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 9 L C 2.346 179.274 176.870 0.098 0.000 1.077 9 L CA 1.512 56.388 54.840 0.060 0.000 0.765 9 L CB -1.303 40.786 42.059 0.049 0.000 0.888 9 L HN 0.036 nan 8.230 nan 0.000 0.433 10 V N 0.167 120.162 119.914 0.136 0.000 2.257 10 V HA -0.351 3.769 4.120 -0.000 0.000 0.257 10 V C 2.458 178.774 176.094 0.370 0.000 1.077 10 V CA 2.486 64.953 62.300 0.279 0.000 1.063 10 V CB -1.122 30.820 31.823 0.199 0.000 0.664 10 V HN 0.457 nan 8.190 nan 0.000 0.450 11 E N 1.045 121.385 120.200 0.234 0.000 2.031 11 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 11 E C 2.333 179.032 176.600 0.165 0.000 0.994 11 E CA 1.470 58.015 56.400 0.241 0.000 0.800 11 E CB -0.801 28.990 29.700 0.151 0.000 0.752 11 E HN 0.623 nan 8.360 nan 0.000 0.447 12 S N 0.875 116.638 115.700 0.105 0.000 2.426 12 S HA -0.400 4.070 4.470 -0.000 0.000 0.253 12 S C 1.887 176.486 174.600 -0.003 0.000 1.104 12 S CA 2.148 60.380 58.200 0.054 0.000 1.158 12 S CB -0.518 62.704 63.200 0.036 0.000 1.043 12 S HN 0.333 nan 8.310 nan 0.000 0.443 13 R N 0.270 120.722 120.500 -0.081 0.000 2.070 13 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 13 R C 2.207 178.282 176.300 -0.374 0.000 1.147 13 R CA 1.685 57.609 56.100 -0.294 0.000 0.924 13 R CB -0.638 29.324 30.300 -0.564 0.000 0.827 13 R HN 0.467 nan 8.270 nan 0.000 0.431 14 Y N 0.155 120.472 120.300 0.028 0.000 2.241 14 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 14 Y C 2.287 178.208 175.900 0.034 0.000 1.166 14 Y CA 1.247 59.362 58.100 0.026 0.000 1.203 14 Y CB -0.281 38.190 38.460 0.019 0.000 0.977 14 Y HN -0.031 nan 8.280 nan 0.000 0.529 15 V N -1.956 118.033 119.914 0.124 0.000 2.949 15 V HA 0.008 4.128 4.120 -0.000 0.000 0.245 15 V C 1.461 177.598 176.094 0.072 0.000 1.086 15 V CA 0.266 62.633 62.300 0.111 0.000 1.097 15 V CB -0.170 31.744 31.823 0.153 0.000 0.762 15 V HN 0.254 nan 8.190 nan 0.000 0.470 16 R N 0.184 120.714 120.500 0.050 0.000 3.701 16 R HA -0.211 4.129 4.340 -0.000 0.000 0.524 16 R C 0.644 176.996 176.300 0.086 0.000 0.241 16 R CA 1.747 57.875 56.100 0.046 0.000 1.632 16 R CB -1.935 28.379 30.300 0.024 0.000 0.952 16 R HN 0.440 nan 8.270 nan 0.000 0.587 17 T N 2.560 117.179 114.554 0.108 0.000 2.926 17 T HA 0.026 4.376 4.350 -0.000 0.000 0.307 17 T C 0.849 175.611 174.700 0.104 0.000 1.059 17 T CA -0.043 62.158 62.100 0.169 0.000 1.122 17 T CB 0.218 69.258 68.868 0.287 0.000 0.972 17 T HN 0.276 nan 8.240 nan 0.000 0.545 18 D N 1.238 121.692 120.400 0.091 0.000 2.411 18 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 18 D C 0.725 177.033 176.300 0.014 0.000 0.988 18 D CA 0.723 54.750 54.000 0.046 0.000 0.938 18 D CB 0.002 40.791 40.800 -0.018 0.000 0.883 18 D HN 0.393 nan 8.370 nan 0.000 0.525 19 L N -1.102 120.119 121.223 -0.003 0.000 1.312 19 L HA -0.074 4.266 4.340 -0.000 0.000 0.650 19 L C -2.559 174.168 176.870 -0.238 0.000 1.180 19 L CA -0.666 54.134 54.840 -0.068 0.000 1.359 19 L CB -0.219 41.812 42.059 -0.047 0.000 2.235 19 L HN -0.166 nan 8.230 nan 0.000 1.044 20 P HA -0.187 nan 4.420 nan 0.000 0.056 20 P C 0.267 176.871 177.300 -1.160 0.000 0.542 20 P CA 0.971 63.284 63.100 -1.311 0.000 1.074 20 P CB 0.151 31.453 31.700 -0.665 0.000 1.758 21 E N 1.240 120.896 120.200 -0.906 0.000 2.290 21 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 21 E C 1.499 177.942 176.600 -0.263 0.000 0.912 21 E CA 0.426 56.583 56.400 -0.407 0.000 0.924 21 E CB -0.137 29.461 29.700 -0.170 0.000 0.901 21 E HN 0.394 nan 8.360 nan 0.000 0.487 22 F N 0.234 120.172 119.950 -0.019 0.000 2.705 22 F HA -0.425 4.102 4.527 -0.000 0.000 0.537 22 F C 0.733 176.535 175.800 0.003 0.000 0.510 22 F CA 1.342 59.334 58.000 -0.015 0.000 0.648 22 F CB -1.391 37.606 39.000 -0.005 0.000 1.564 22 F HN 0.092 nan 8.300 nan 0.000 0.249 23 R N 2.794 123.387 120.500 0.156 0.000 2.345 23 R HA 0.199 4.539 4.340 -0.000 0.000 0.331 23 R C -2.043 174.312 176.300 0.093 0.000 1.067 23 R CA -0.784 55.383 56.100 0.111 0.000 0.962 23 R CB -0.210 30.139 30.300 0.081 0.000 0.987 23 R HN 0.131 nan 8.270 nan 0.000 0.451 24 P HA 0.129 nan 4.420 nan 0.000 0.212 24 P C 0.188 177.561 177.300 0.122 0.000 1.131 24 P CA 0.878 64.037 63.100 0.099 0.000 0.901 24 P CB 0.155 31.932 31.700 0.128 0.000 0.788 25 G N 1.021 109.901 108.800 0.133 0.000 2.901 25 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.654 25 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.654 25 G C 0.020 175.039 174.900 0.197 0.000 1.550 25 G CA 0.335 45.512 45.100 0.129 0.000 0.978 25 G HN 0.476 nan 8.290 nan 0.000 0.566 26 D N -1.449 119.036 120.400 0.142 0.000 2.597 26 D HA 0.059 4.699 4.640 -0.000 0.000 0.261 26 D C 2.348 178.687 176.300 0.066 0.000 1.023 26 D CA 1.935 56.017 54.000 0.137 0.000 0.927 26 D CB 0.023 40.644 40.800 -0.298 0.000 1.168 26 D HN 0.442 nan 8.370 nan 0.000 0.491 27 T N 0.420 114.987 114.554 0.020 0.000 2.983 27 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 27 T C 0.804 175.548 174.700 0.074 0.000 1.037 27 T CA 0.307 62.427 62.100 0.033 0.000 1.142 27 T CB -0.074 68.799 68.868 0.007 0.000 0.876 27 T HN -0.029 nan 8.240 nan 0.000 0.455 28 V N 3.019 122.977 119.914 0.074 0.000 2.963 28 V HA -0.172 3.948 4.120 -0.000 0.000 0.282 28 V C 0.654 176.810 176.094 0.104 0.000 1.426 28 V CA 0.551 62.901 62.300 0.083 0.000 1.447 28 V CB -0.590 31.289 31.823 0.094 0.000 0.849 28 V HN 0.355 nan 8.190 nan 0.000 0.500 29 R N 2.440 122.992 120.500 0.087 0.000 2.457 29 R HA 0.820 5.160 4.340 -0.000 0.000 0.284 29 R C -0.286 176.079 176.300 0.108 0.000 1.024 29 R CA -0.324 55.834 56.100 0.096 0.000 1.025 29 R CB 1.889 32.221 30.300 0.054 0.000 1.063 29 R HN 0.696 nan 8.270 nan 0.000 0.493 30 V N -0.279 119.734 119.914 0.166 0.000 3.258 30 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 30 V C -1.696 174.313 176.094 -0.142 0.000 1.489 30 V CA -0.429 61.949 62.300 0.131 0.000 1.062 30 V CB 2.642 34.644 31.823 0.299 0.000 1.116 30 V HN 0.768 nan 8.190 nan 0.000 0.464 31 S N 0.931 116.074 115.700 -0.928 0.000 2.546 31 S HA 0.958 5.428 4.470 -0.000 0.000 0.274 31 S C -1.949 171.201 174.600 -2.416 0.000 1.121 31 S CA -0.378 56.774 58.200 -1.746 0.000 0.887 31 S CB 1.683 64.451 63.200 -0.721 0.000 1.094 31 S HN 0.864 nan 8.310 nan 0.000 0.474 32 Y N -0.016 120.184 120.300 -0.167 0.000 2.615 32 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 32 Y C -0.549 175.156 175.900 -0.325 0.000 1.089 32 Y CA -1.282 56.690 58.100 -0.214 0.000 1.049 32 Y CB 1.335 39.734 38.460 -0.101 0.000 1.296 32 Y HN 0.356 nan 8.280 nan 0.000 0.470 33 K N 1.620 121.791 120.400 -0.381 0.000 2.579 33 K HA 0.590 4.910 4.320 -0.000 0.000 0.250 33 K C -1.596 174.903 176.600 -0.169 0.000 0.952 33 K CA -0.669 55.285 56.287 -0.555 0.000 0.857 33 K CB 2.801 34.218 32.500 -1.805 0.000 1.123 33 K HN 0.526 nan 8.250 nan 0.000 0.433 34 V N 2.664 122.578 119.914 -0.000 0.000 2.732 34 V HA 0.238 4.358 4.120 -0.000 0.000 0.310 34 V C 0.484 176.649 176.094 0.118 0.000 1.053 34 V CA -0.527 61.832 62.300 0.098 0.000 0.957 34 V CB 1.465 33.370 31.823 0.135 0.000 1.018 34 V HN 0.722 nan 8.190 nan 0.000 0.452 35 K N 2.480 122.959 120.400 0.131 0.000 2.633 35 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 35 K C 0.352 177.010 176.600 0.097 0.000 1.033 35 K CA 0.425 56.783 56.287 0.118 0.000 0.980 35 K CB -0.268 32.288 32.500 0.094 0.000 0.800 35 K HN 0.707 nan 8.250 nan 0.000 0.493 36 E N 0.995 121.256 120.200 0.103 0.000 2.868 36 E HA -0.026 4.324 4.350 -0.000 0.000 0.246 36 E C 0.352 176.999 176.600 0.078 0.000 0.962 36 E CA 0.085 56.544 56.400 0.100 0.000 0.955 36 E CB 0.295 30.068 29.700 0.122 0.000 0.903 36 E HN 0.398 nan 8.360 nan 0.000 0.524 37 G N 2.875 111.716 108.800 0.069 0.000 2.495 37 G HA2 0.402 4.362 3.960 -0.000 0.000 0.294 37 G HA3 0.402 4.362 3.960 -0.000 0.000 0.294 37 G C -1.441 173.487 174.900 0.047 0.000 1.397 37 G CA -0.611 44.522 45.100 0.055 0.000 0.790 37 G HN 0.553 nan 8.290 nan 0.000 0.486 38 N N -1.375 117.348 118.700 0.038 0.000 3.411 38 N HA 0.195 4.935 4.740 -0.000 0.000 0.312 38 N C -0.560 174.966 175.510 0.026 0.000 1.454 38 N CA -0.501 52.568 53.050 0.032 0.000 0.863 38 N CB 0.429 38.936 38.487 0.033 0.000 1.747 38 N HN 1.438 nan 8.380 nan 0.000 0.474 39 R N -0.206 120.307 120.500 0.022 0.000 2.837 39 R HA -0.160 4.180 4.340 -0.000 0.000 0.264 39 R C -0.999 175.312 176.300 0.017 0.000 0.906 39 R CA 0.988 57.099 56.100 0.018 0.000 0.711 39 R CB -2.886 27.425 30.300 0.018 0.000 1.701 39 R HN 0.754 nan 8.270 nan 0.000 0.514 40 T N 1.135 115.698 114.554 0.016 0.000 3.782 40 T HA -0.164 4.186 4.350 -0.000 0.000 0.383 40 T C 0.016 174.726 174.700 0.017 0.000 0.762 40 T CA 1.004 63.113 62.100 0.014 0.000 2.005 40 T CB -0.668 68.207 68.868 0.012 0.000 1.765 40 T HN 0.741 nan 8.240 nan 0.000 0.774 41 R N -0.767 119.745 120.500 0.019 0.000 2.828 41 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 41 R C 0.417 176.733 176.300 0.026 0.000 0.821 41 R CA 0.285 56.399 56.100 0.024 0.000 0.563 41 R CB -2.015 28.297 30.300 0.021 0.000 1.117 41 R HN 0.792 nan 8.270 nan 0.000 0.508 42 I N 2.613 123.200 120.570 0.028 0.000 2.204 42 I HA -0.061 4.109 4.170 -0.000 0.000 0.291 42 I C 0.238 176.379 176.117 0.041 0.000 1.153 42 I CA -0.148 61.170 61.300 0.030 0.000 1.546 42 I CB -0.008 38.008 38.000 0.027 0.000 1.490 42 I HN 0.179 nan 8.210 nan 0.000 0.697 43 Q N 2.898 122.725 119.800 0.045 0.000 2.390 43 Q HA 0.336 4.676 4.340 -0.000 0.000 0.249 43 Q C -0.589 175.455 176.000 0.073 0.000 0.996 43 Q CA -0.439 55.400 55.803 0.060 0.000 0.899 43 Q CB 1.113 29.884 28.738 0.056 0.000 1.216 43 Q HN 0.169 nan 8.270 nan 0.000 0.465 44 D N 2.232 122.682 120.400 0.084 0.000 2.278 44 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 44 D C -0.975 175.424 176.300 0.164 0.000 1.052 44 D CA -1.063 53.000 54.000 0.104 0.000 0.834 44 D CB 0.795 41.637 40.800 0.071 0.000 1.194 44 D HN 0.456 nan 8.370 nan 0.000 0.481 45 F N 3.694 123.647 119.950 0.005 0.000 2.514 45 F HA 0.015 4.542 4.527 0.000 0.000 0.319 45 F C 0.389 176.188 175.800 -0.002 0.000 1.282 45 F CA -0.041 57.962 58.000 0.004 0.000 1.052 45 F CB -0.475 38.521 39.000 -0.007 0.000 1.479 45 F HN 0.221 nan 8.300 nan 0.000 0.659 46 E N 2.993 123.207 120.200 0.024 0.000 2.290 46 E HA 0.424 4.774 4.350 -0.000 0.000 0.277 46 E C -0.066 176.438 176.600 -0.161 0.000 1.035 46 E CA -0.311 56.060 56.400 -0.048 0.000 0.873 46 E CB 0.938 30.631 29.700 -0.012 0.000 1.029 46 E HN 0.571 nan 8.360 nan 0.000 0.419 47 G N 4.557 113.238 108.800 -0.200 0.000 2.478 47 G HA2 0.558 4.518 3.960 -0.000 0.000 0.317 47 G HA3 0.558 4.518 3.960 -0.000 0.000 0.317 47 G C -0.917 173.842 174.900 -0.234 0.000 1.259 47 G CA -0.590 44.345 45.100 -0.275 0.000 0.933 47 G HN 0.589 nan 8.290 nan 0.000 0.478 48 I N 2.271 122.729 120.570 -0.188 0.000 2.562 48 I HA 0.578 4.748 4.170 -0.000 0.000 0.301 48 I C -0.756 175.240 176.117 -0.202 0.000 1.003 48 I CA -1.065 60.128 61.300 -0.178 0.000 1.127 48 I CB 2.257 40.193 38.000 -0.106 0.000 1.304 48 I HN 0.182 nan 8.210 nan 0.000 0.446 49 V N 7.897 127.616 119.914 -0.326 0.000 2.357 49 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 49 V C -0.055 175.968 176.094 -0.119 0.000 1.018 49 V CA -0.346 61.789 62.300 -0.275 0.000 0.841 49 V CB 0.895 32.494 31.823 -0.373 0.000 0.991 49 V HN 0.488 nan 8.190 nan 0.000 0.437 50 I N 2.539 123.177 120.570 0.112 0.000 3.095 50 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 50 I C -0.561 175.656 176.117 0.167 0.000 1.196 50 I CA -1.299 60.107 61.300 0.178 0.000 0.985 50 I CB 2.550 40.706 38.000 0.259 0.000 1.250 50 I HN 0.357 nan 8.210 nan 0.000 0.446 51 R N 2.816 123.407 120.500 0.152 0.000 2.210 51 R HA 0.492 4.832 4.340 -0.000 0.000 0.338 51 R C -0.567 175.822 176.300 0.148 0.000 1.062 51 R CA -0.476 55.702 56.100 0.129 0.000 0.902 51 R CB 0.554 30.919 30.300 0.109 0.000 1.050 51 R HN 0.480 nan 8.270 nan 0.000 0.461 52 I N 4.872 125.536 120.570 0.156 0.000 2.818 52 I HA -0.161 4.009 4.170 -0.000 0.000 0.285 52 I C 1.244 177.525 176.117 0.274 0.000 1.160 52 I CA 0.215 61.631 61.300 0.193 0.000 1.370 52 I CB 0.132 38.258 38.000 0.210 0.000 1.440 52 I HN 0.478 nan 8.210 nan 0.000 0.555 53 R N 4.419 125.074 120.500 0.259 0.000 2.055 53 R HA 0.210 4.550 4.340 -0.000 0.000 0.226 53 R C 1.183 177.795 176.300 0.519 0.000 1.135 53 R CA 0.994 57.295 56.100 0.335 0.000 0.959 53 R CB -0.233 30.207 30.300 0.233 0.000 0.854 53 R HN 0.537 nan 8.270 nan 0.000 0.431 54 R N -0.344 120.295 120.500 0.232 0.000 3.619 54 R HA 0.287 4.627 4.340 -0.000 0.000 0.259 54 R C -1.477 174.497 176.300 -0.543 0.000 1.069 54 R CA -0.561 55.409 56.100 -0.217 0.000 0.900 54 R CB 0.701 31.015 30.300 0.024 0.000 1.600 54 R HN 0.358 nan 8.270 nan 0.000 0.410 55 N N -0.254 118.109 118.700 -0.562 0.000 2.999 55 N HA 0.177 4.917 4.740 -0.000 0.000 0.244 55 N C -0.641 174.684 175.510 -0.308 0.000 1.106 55 N CA -0.523 52.247 53.050 -0.466 0.000 1.018 55 N CB 1.142 39.282 38.487 -0.579 0.000 1.600 55 N HN 0.561 nan 8.380 nan 0.000 0.621 56 G N 0.391 109.037 108.800 -0.257 0.000 2.420 56 G HA2 0.598 4.558 3.960 -0.000 0.000 0.284 56 G HA3 0.598 4.558 3.960 -0.000 0.000 0.284 56 G C -1.158 173.691 174.900 -0.086 0.000 1.177 56 G CA -0.416 44.610 45.100 -0.123 0.000 0.841 56 G HN 0.415 nan 8.290 nan 0.000 0.527 57 F N 2.065 122.010 119.950 -0.009 0.000 2.451 57 F HA 0.352 4.879 4.527 -0.000 0.000 0.367 57 F C 0.354 175.812 175.800 -0.570 0.000 1.100 57 F CA -0.730 57.331 58.000 0.102 0.000 1.171 57 F CB 0.671 39.807 39.000 0.226 0.000 1.405 57 F HN 0.631 nan 8.300 nan 0.000 0.482 58 N N 0.785 118.243 118.700 -2.070 0.000 5.160 58 N HA 0.027 4.767 4.740 -0.000 0.000 0.154 58 N C -0.198 174.559 175.510 -1.256 0.000 1.159 58 N CA -0.134 52.133 53.050 -1.305 0.000 1.002 58 N CB 0.734 38.980 38.487 -0.401 0.000 1.603 58 N HN 0.236 nan 8.380 nan 0.000 0.997 59 T N -0.695 113.461 114.554 -0.663 0.000 12.724 59 T HA -0.291 4.059 4.350 -0.000 0.000 0.418 59 T C 0.437 175.312 174.700 0.292 0.000 1.446 59 T CA 2.439 64.641 62.100 0.170 0.000 2.382 59 T CB -1.158 67.731 68.868 0.035 0.000 2.829 59 T HN 0.826 nan 8.240 nan 0.000 0.744 60 T N 2.324 116.820 114.554 -0.098 0.000 2.795 60 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 60 T C -1.208 173.340 174.700 -0.253 0.000 0.980 60 T CA -0.478 61.617 62.100 -0.009 0.000 1.012 60 T CB 0.113 68.939 68.868 -0.070 0.000 0.936 60 T HN 0.271 nan 8.240 nan 0.000 0.457 61 F N 0.933 120.828 119.950 -0.091 0.000 2.779 61 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 61 F C -0.118 175.542 175.800 -0.233 0.000 1.164 61 F CA -0.894 56.970 58.000 -0.227 0.000 0.924 61 F CB 2.029 40.804 39.000 -0.375 0.000 1.348 61 F HN 0.517 nan 8.300 nan 0.000 0.467 62 T N -1.073 113.415 114.554 -0.111 0.000 2.991 62 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 62 T C -1.445 173.115 174.700 -0.232 0.000 1.015 62 T CA -0.695 61.298 62.100 -0.179 0.000 1.007 62 T CB 1.335 70.070 68.868 -0.223 0.000 1.034 62 T HN 0.535 nan 8.240 nan 0.000 0.446 63 V N 3.974 123.766 119.914 -0.204 0.000 2.364 63 V HA 0.303 4.423 4.120 -0.000 0.000 0.252 63 V C 0.494 176.488 176.094 -0.166 0.000 1.075 63 V CA -0.207 61.972 62.300 -0.202 0.000 1.033 63 V CB -0.344 31.349 31.823 -0.217 0.000 1.116 63 V HN 0.682 nan 8.190 nan 0.000 0.488 64 R N 4.792 125.209 120.500 -0.138 0.000 2.539 64 R HA 0.182 4.522 4.340 -0.000 0.000 0.275 64 R C 0.434 176.749 176.300 0.026 0.000 1.077 64 R CA -0.330 55.738 56.100 -0.054 0.000 1.097 64 R CB 0.130 30.430 30.300 -0.001 0.000 1.018 64 R HN 0.616 nan 8.270 nan 0.000 0.483 65 K N 2.037 122.459 120.400 0.037 0.000 2.326 65 K HA -0.137 4.183 4.320 -0.000 0.000 0.241 65 K C -0.640 176.033 176.600 0.121 0.000 1.208 65 K CA 0.544 56.880 56.287 0.080 0.000 1.219 65 K CB -0.340 32.197 32.500 0.063 0.000 0.717 65 K HN 0.259 nan 8.250 nan 0.000 0.526 66 V N 2.391 122.395 119.914 0.149 0.000 2.439 66 V HA 0.145 4.265 4.120 -0.000 0.000 0.282 66 V C 0.523 176.734 176.094 0.194 0.000 1.039 66 V CA -0.717 61.680 62.300 0.161 0.000 0.913 66 V CB 1.607 33.520 31.823 0.149 0.000 0.983 66 V HN 0.569 nan 8.190 nan 0.000 0.460 67 S N 3.577 119.379 115.700 0.169 0.000 2.499 67 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 67 S C -1.048 173.680 174.600 0.213 0.000 1.219 67 S CA -0.424 57.870 58.200 0.156 0.000 1.062 67 S CB 0.468 63.728 63.200 0.100 0.000 0.978 67 S HN 0.786 nan 8.310 nan 0.000 0.489 68 Y N 2.458 122.792 120.300 0.057 0.000 2.457 68 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 68 Y C -0.303 175.609 175.900 0.020 0.000 0.994 68 Y CA -1.405 56.717 58.100 0.036 0.000 1.031 68 Y CB 1.019 39.497 38.460 0.029 0.000 1.246 68 Y HN 0.633 nan 8.280 nan 0.000 0.449 69 G N 3.970 112.885 108.800 0.192 0.000 2.404 69 G HA2 0.466 4.426 3.960 -0.000 0.000 0.316 69 G HA3 0.466 4.426 3.960 -0.000 0.000 0.316 69 G C -0.026 174.793 174.900 -0.135 0.000 1.074 69 G CA -0.397 44.661 45.100 -0.070 0.000 0.989 69 G HN 0.692 nan 8.290 nan 0.000 0.430 70 V N 2.704 122.305 119.914 -0.523 0.000 2.331 70 V HA 0.308 4.428 4.120 -0.000 0.000 0.242 70 V C 2.003 178.061 176.094 -0.060 0.000 1.034 70 V CA 1.846 63.981 62.300 -0.274 0.000 1.027 70 V CB 0.012 31.606 31.823 -0.381 0.000 0.667 70 V HN 0.901 nan 8.190 nan 0.000 0.457 71 G N -1.248 107.490 108.800 -0.104 0.000 4.731 71 G HA2 0.352 4.312 3.960 -0.000 0.000 0.219 71 G HA3 0.352 4.312 3.960 -0.000 0.000 0.219 71 G C -0.548 174.312 174.900 -0.067 0.000 0.668 71 G CA 0.464 45.535 45.100 -0.048 0.000 0.964 71 G HN 0.232 nan 8.290 nan 0.000 0.679 72 V N -0.575 119.270 119.914 -0.114 0.000 3.282 72 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 72 V C -1.010 174.994 176.094 -0.151 0.000 1.451 72 V CA -1.134 61.101 62.300 -0.109 0.000 1.062 72 V CB 2.168 33.928 31.823 -0.104 0.000 1.128 72 V HN 0.068 nan 8.190 nan 0.000 0.456 73 E N 1.872 122.009 120.200 -0.106 0.000 1.775 73 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 73 E C -0.595 175.943 176.600 -0.102 0.000 1.191 73 E CA -0.138 56.208 56.400 -0.089 0.000 1.048 73 E CB 0.189 29.859 29.700 -0.050 0.000 1.081 73 E HN 0.290 nan 8.360 nan 0.000 0.434 74 R N 2.306 122.702 120.500 -0.174 0.000 2.246 74 R HA 0.391 4.731 4.340 -0.000 0.000 0.332 74 R C -0.238 176.059 176.300 -0.005 0.000 0.974 74 R CA -0.329 55.694 56.100 -0.128 0.000 0.837 74 R CB 0.653 30.785 30.300 -0.281 0.000 1.145 74 R HN 0.277 nan 8.270 nan 0.000 0.467 75 I N 0.890 121.501 120.570 0.069 0.000 2.354 75 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 75 I C -0.662 175.600 176.117 0.241 0.000 0.989 75 I CA -0.729 60.650 61.300 0.132 0.000 1.188 75 I CB 1.105 39.144 38.000 0.066 0.000 1.342 75 I HN 0.285 nan 8.210 nan 0.000 0.457 76 F N 8.090 128.070 119.950 0.051 0.000 2.449 76 F HA 0.596 5.123 4.527 -0.000 0.000 0.342 76 F C -2.462 173.343 175.800 0.008 0.000 1.127 76 F CA -2.678 55.346 58.000 0.040 0.000 0.975 76 F CB 2.209 41.255 39.000 0.077 0.000 1.146 76 F HN 0.280 nan 8.300 nan 0.000 0.444 77 P HA 0.383 nan 4.420 nan 0.000 0.295 77 P C -1.348 175.653 177.300 -0.499 0.000 1.397 77 P CA -0.170 62.734 63.100 -0.327 0.000 0.903 77 P CB 1.468 33.017 31.700 -0.252 0.000 1.028 78 L N 4.146 125.162 121.223 -0.345 0.000 2.341 78 L HA 0.487 4.827 4.340 -0.000 0.000 0.267 78 L C 0.435 177.197 176.870 -0.180 0.000 1.009 78 L CA -1.086 53.614 54.840 -0.232 0.000 0.819 78 L CB 1.333 43.332 42.059 -0.100 0.000 1.323 78 L HN 0.370 nan 8.230 nan 0.000 0.425 79 H N -0.117 118.890 119.070 -0.106 0.000 2.525 79 H HA 0.214 4.770 4.556 -0.000 0.000 0.339 79 H C 0.716 176.016 175.328 -0.047 0.000 1.109 79 H CA -0.127 55.883 56.048 -0.064 0.000 1.352 79 H CB 1.573 31.310 29.762 -0.041 0.000 1.461 79 H HN 0.588 nan 8.280 nan 0.000 0.533 80 S N 2.728 118.472 115.700 0.074 0.000 2.404 80 S HA -0.109 4.361 4.470 -0.000 0.000 0.216 80 S C -0.577 174.042 174.600 0.031 0.000 1.039 80 S CA 1.296 59.501 58.200 0.008 0.000 1.062 80 S CB -0.755 62.414 63.200 -0.051 0.000 1.046 80 S HN 0.620 nan 8.310 nan 0.000 0.415 81 P HA 0.019 nan 4.420 nan 0.000 0.219 81 P C 0.190 177.522 177.300 0.054 0.000 1.146 81 P CA 0.330 63.468 63.100 0.063 0.000 0.808 81 P CB -0.318 31.444 31.700 0.104 0.000 0.779 82 L N 0.298 121.556 121.223 0.058 0.000 4.145 82 L HA -0.204 4.136 4.340 -0.000 0.000 0.495 82 L C 1.813 178.702 176.870 0.032 0.000 0.860 82 L CA 0.166 55.023 54.840 0.028 0.000 0.689 82 L CB -0.395 41.690 42.059 0.044 0.000 1.054 82 L HN 0.069 nan 8.230 nan 0.000 0.935 83 I N 1.945 122.532 120.570 0.029 0.000 2.290 83 I HA -0.410 3.760 4.170 -0.000 0.000 0.253 83 I C 2.251 178.395 176.117 0.044 0.000 1.112 83 I CA 1.925 63.247 61.300 0.037 0.000 1.377 83 I CB 0.065 38.086 38.000 0.035 0.000 1.060 83 I HN 0.854 nan 8.210 nan 0.000 0.428 84 Q N 1.111 120.934 119.800 0.037 0.000 2.165 84 Q HA -0.291 4.049 4.340 -0.000 0.000 0.215 84 Q C 1.140 177.189 176.000 0.081 0.000 1.010 84 Q CA 1.906 57.743 55.803 0.056 0.000 0.896 84 Q CB -0.226 28.546 28.738 0.055 0.000 0.956 84 Q HN 0.364 nan 8.270 nan 0.000 0.413 85 K N 0.329 120.776 120.400 0.079 0.000 2.326 85 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 85 K C 0.379 177.038 176.600 0.099 0.000 1.018 85 K CA 0.120 56.461 56.287 0.090 0.000 0.962 85 K CB 0.560 33.102 32.500 0.069 0.000 0.953 85 K HN 0.273 nan 8.250 nan 0.000 0.475 86 I N 0.615 121.265 120.570 0.134 0.000 3.623 86 I HA 0.019 4.189 4.170 -0.000 0.000 0.253 86 I C 0.174 176.407 176.117 0.193 0.000 1.144 86 I CA -0.252 61.161 61.300 0.188 0.000 1.461 86 I CB 0.154 38.360 38.000 0.344 0.000 1.575 86 I HN 0.604 nan 8.210 nan 0.000 0.445 87 D N 1.853 122.350 120.400 0.163 0.000 2.274 87 D HA 0.420 5.060 4.640 -0.000 0.000 0.239 87 D C -0.946 175.399 176.300 0.074 0.000 1.104 87 D CA -0.128 53.906 54.000 0.056 0.000 0.840 87 D CB 1.149 41.691 40.800 -0.431 0.000 1.100 87 D HN 0.014 nan 8.370 nan 0.000 0.477 88 I N 4.692 125.342 120.570 0.134 0.000 2.796 88 I HA 0.144 4.314 4.170 -0.000 0.000 0.277 88 I C -0.558 175.668 176.117 0.180 0.000 1.331 88 I CA -0.587 60.917 61.300 0.340 0.000 0.983 88 I CB 1.555 39.686 38.000 0.218 0.000 1.410 88 I HN 0.073 nan 8.210 nan 0.000 0.561 89 V N 4.500 124.431 119.914 0.029 0.000 2.539 89 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 89 V C 0.265 176.359 176.094 0.001 0.000 1.045 89 V CA -0.567 61.725 62.300 -0.014 0.000 0.945 89 V CB 1.785 33.559 31.823 -0.080 0.000 0.993 89 V HN 0.736 nan 8.190 nan 0.000 0.464 90 Q N 4.362 124.184 119.800 0.036 0.000 2.215 90 Q HA 0.666 5.006 4.340 -0.000 0.000 0.256 90 Q C -0.118 175.889 176.000 0.011 0.000 0.972 90 Q CA -0.762 55.077 55.803 0.059 0.000 0.889 90 Q CB 2.199 30.989 28.738 0.086 0.000 1.281 90 Q HN 0.573 nan 8.270 nan 0.000 0.456 91 R N 1.120 121.630 120.500 0.017 0.000 2.493 91 R HA 0.232 4.572 4.340 -0.000 0.000 0.177 91 R C 1.110 177.415 176.300 0.009 0.000 0.861 91 R CA 0.297 56.394 56.100 -0.006 0.000 1.083 91 R CB 0.096 30.373 30.300 -0.039 0.000 1.328 91 R HN 0.761 nan 8.270 nan 0.000 0.615 92 G N 1.232 110.047 108.800 0.024 0.000 2.735 92 G HA2 0.314 4.274 3.960 -0.000 0.000 0.192 92 G HA3 0.314 4.274 3.960 -0.000 0.000 0.192 92 G C -0.704 174.214 174.900 0.031 0.000 1.547 92 G CA -0.220 44.896 45.100 0.026 0.000 1.080 92 G HN 0.046 nan 8.290 nan 0.000 0.569 93 R N -1.503 119.017 120.500 0.033 0.000 2.508 93 R HA 0.531 4.871 4.340 -0.000 0.000 0.283 93 R C -0.302 176.016 176.300 0.030 0.000 1.120 93 R CA -0.192 55.927 56.100 0.031 0.000 0.958 93 R CB 1.326 31.639 30.300 0.022 0.000 1.215 93 R HN 0.692 nan 8.270 nan 0.000 0.427 94 A N 3.521 126.363 122.820 0.037 0.000 2.544 94 A HA 0.029 4.349 4.320 -0.000 0.000 0.286 94 A C 0.321 177.908 177.584 0.005 0.000 1.274 94 A CA 0.795 52.849 52.037 0.029 0.000 0.943 94 A CB -0.434 18.593 19.000 0.045 0.000 1.032 94 A HN 0.685 nan 8.150 nan 0.000 0.560 95 R N 1.109 121.605 120.500 -0.007 0.000 3.328 95 R HA 0.662 5.002 4.340 -0.000 0.000 0.232 95 R C -0.616 175.663 176.300 -0.034 0.000 1.606 95 R CA -0.990 55.101 56.100 -0.015 0.000 1.025 95 R CB 0.674 30.971 30.300 -0.004 0.000 1.701 95 R HN 0.604 nan 8.270 nan 0.000 0.526 96 R N -0.765 119.720 120.500 -0.026 0.000 1.225 96 R HA -0.214 4.126 4.340 -0.000 0.000 0.408 96 R C 0.163 176.435 176.300 -0.047 0.000 1.351 96 R CA 0.796 56.878 56.100 -0.030 0.000 1.350 96 R CB -1.217 29.069 30.300 -0.023 0.000 3.742 96 R HN 0.875 nan 8.270 nan 0.000 0.480 97 A N 3.991 126.791 122.820 -0.033 0.000 2.404 97 A HA -0.164 4.156 4.320 -0.000 0.000 0.189 97 A C 0.563 178.122 177.584 -0.043 0.000 1.145 97 A CA 1.642 53.658 52.037 -0.034 0.000 0.839 97 A CB -0.400 18.590 19.000 -0.018 0.000 0.848 97 A HN 0.685 nan 8.150 nan 0.000 0.545 98 K N 0.664 121.050 120.400 -0.023 0.000 3.326 98 K HA -0.000 4.320 4.320 -0.000 0.000 0.235 98 K C -0.040 176.551 176.600 -0.015 0.000 0.600 98 K CA 0.206 56.487 56.287 -0.010 0.000 0.896 98 K CB -1.601 30.904 32.500 0.009 0.000 0.795 98 K HN 0.442 nan 8.250 nan 0.000 0.416 99 L N -1.401 119.781 121.223 -0.067 0.000 5.048 99 L HA -0.320 4.020 4.340 -0.000 0.000 0.446 99 L C 0.806 177.622 176.870 -0.090 0.000 1.394 99 L CA 0.685 55.430 54.840 -0.158 0.000 1.380 99 L CB -1.025 40.953 42.059 -0.134 0.000 1.649 99 L HN 0.195 nan 8.230 nan 0.000 0.973 100 Y N -0.625 119.717 120.300 0.071 0.000 3.267 100 Y HA -0.228 4.322 4.550 -0.000 0.000 0.355 100 Y C 1.084 177.109 175.900 0.208 0.000 1.246 100 Y CA 1.208 59.368 58.100 0.100 0.000 1.540 100 Y CB -0.343 38.121 38.460 0.007 0.000 1.175 100 Y HN 0.371 nan 8.280 nan 0.000 0.636 101 F N 1.075 121.191 119.950 0.277 0.000 3.040 101 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 101 F C 0.993 176.847 175.800 0.090 0.000 0.948 101 F CA 0.002 58.090 58.000 0.146 0.000 1.022 101 F CB -1.047 38.019 39.000 0.111 0.000 1.023 101 F HN 0.521 nan 8.300 nan 0.000 0.742 102 I N -1.874 118.846 120.570 0.251 0.000 3.684 102 I HA 0.018 4.188 4.170 -0.000 0.000 0.308 102 I C 1.818 177.987 176.117 0.086 0.000 1.263 102 I CA 0.083 61.451 61.300 0.114 0.000 1.174 102 I CB -0.380 37.656 38.000 0.060 0.000 1.021 102 I HN 0.213 nan 8.210 nan 0.000 0.451 103 R N 2.043 122.591 120.500 0.079 0.000 2.228 103 R HA -0.221 4.119 4.340 -0.000 0.000 0.259 103 R C 1.896 178.206 176.300 0.017 0.000 1.183 103 R CA 1.777 57.888 56.100 0.019 0.000 1.002 103 R CB -0.470 29.801 30.300 -0.049 0.000 0.879 103 R HN 0.549 nan 8.270 nan 0.000 0.467 104 N N 0.649 119.363 118.700 0.024 0.000 2.231 104 N HA -0.304 4.436 4.740 -0.000 0.000 0.199 104 N C 1.375 176.895 175.510 0.016 0.000 0.965 104 N CA 1.669 54.729 53.050 0.017 0.000 0.919 104 N CB -0.620 37.879 38.487 0.019 0.000 1.067 104 N HN 0.167 nan 8.380 nan 0.000 0.583 105 L N 1.207 122.444 121.223 0.024 0.000 2.146 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.248 105 L C 1.972 178.853 176.870 0.017 0.000 1.060 105 L CA 1.937 56.794 54.840 0.028 0.000 0.913 105 L CB -1.301 40.784 42.059 0.043 0.000 0.939 105 L HN 0.105 nan 8.230 nan 0.000 0.424 106 S N -0.459 115.251 115.700 0.016 0.000 2.461 106 S HA -0.228 4.242 4.470 -0.000 0.000 0.249 106 S C 1.225 175.821 174.600 -0.007 0.000 1.012 106 S CA 1.075 59.277 58.200 0.004 0.000 0.982 106 S CB -0.917 62.282 63.200 -0.003 0.000 0.764 106 S HN 0.645 nan 8.310 nan 0.000 0.506 107 D N 1.174 121.569 120.400 -0.007 0.000 2.173 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 107 D C 1.432 177.728 176.300 -0.006 0.000 1.002 107 D CA 1.311 55.305 54.000 -0.011 0.000 0.881 107 D CB -0.042 40.754 40.800 -0.006 0.000 1.062 107 D HN 0.213 nan 8.370 nan 0.000 0.459 108 R N -0.277 120.223 120.500 -0.000 0.000 2.592 108 R HA 0.187 4.527 4.340 -0.000 0.000 0.439 108 R C 0.376 176.679 176.300 0.004 0.000 0.995 108 R CA -0.126 55.975 56.100 0.001 0.000 1.141 108 R CB 0.302 30.602 30.300 0.000 0.000 1.495 108 R HN 0.099 nan 8.270 nan 0.000 0.579 109 E N 1.472 121.677 120.200 0.007 0.000 2.328 109 E HA -0.266 4.084 4.350 -0.000 0.000 0.226 109 E C -0.122 176.484 176.600 0.010 0.000 0.822 109 E CA 1.637 58.044 56.400 0.011 0.000 1.010 109 E CB -0.309 29.400 29.700 0.015 0.000 0.954 109 E HN 0.202 nan 8.360 nan 0.000 0.535 110 I N -0.248 120.329 120.570 0.011 0.000 6.554 110 I HA -0.177 3.993 4.170 -0.000 0.000 0.127 110 I C 0.808 176.933 176.117 0.014 0.000 1.827 110 I CA 0.138 61.444 61.300 0.011 0.000 2.037 110 I CB -0.378 37.627 38.000 0.008 0.000 3.507 110 I HN 0.346 nan 8.210 nan 0.000 0.169 111 R N 3.977 124.487 120.500 0.017 0.000 2.224 111 R HA -0.314 4.026 4.340 -0.000 0.000 0.255 111 R C 1.909 178.219 176.300 0.017 0.000 1.130 111 R CA 2.617 58.730 56.100 0.021 0.000 0.957 111 R CB -0.490 29.823 30.300 0.021 0.000 0.907 111 R HN 0.745 nan 8.270 nan 0.000 0.446 112 R N 1.394 121.902 120.500 0.013 0.000 2.109 112 R HA -0.171 4.169 4.340 -0.000 0.000 0.227 112 R C 1.873 178.179 176.300 0.011 0.000 1.132 112 R CA 2.139 58.246 56.100 0.011 0.000 0.907 112 R CB -0.258 30.047 30.300 0.009 0.000 0.825 112 R HN 0.172 nan 8.270 nan 0.000 0.432 113 K N 0.411 120.818 120.400 0.010 0.000 2.127 113 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 113 K C 2.200 178.807 176.600 0.012 0.000 1.050 113 K CA 2.282 58.575 56.287 0.010 0.000 0.929 113 K CB -0.476 32.029 32.500 0.009 0.000 0.715 113 K HN 0.285 nan 8.250 nan 0.000 0.457 114 L N 0.527 121.759 121.223 0.016 0.000 1.956 114 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 114 L C 2.485 179.365 176.870 0.017 0.000 1.073 114 L CA 1.463 56.314 54.840 0.019 0.000 0.762 114 L CB -0.587 41.488 42.059 0.025 0.000 0.889 114 L HN 0.193 nan 8.230 nan 0.000 0.433 115 R N -0.245 120.264 120.500 0.016 0.000 2.294 115 R HA -0.221 4.119 4.340 -0.000 0.000 0.250 115 R C 2.146 178.453 176.300 0.011 0.000 1.181 115 R CA 1.150 57.258 56.100 0.014 0.000 1.016 115 R CB -0.420 29.887 30.300 0.013 0.000 0.869 115 R HN 0.480 nan 8.270 nan 0.000 0.476 116 A N 0.597 123.423 122.820 0.010 0.000 1.903 116 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 116 A C 0.265 177.853 177.584 0.008 0.000 1.185 116 A CA 0.452 52.493 52.037 0.008 0.000 0.628 116 A CB 0.083 19.087 19.000 0.007 0.000 0.830 116 A HN 0.328 nan 8.150 nan 0.000 0.446 117 D N 0.000 120.405 120.400 0.009 0.000 6.856 117 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 117 D CA 0.000 54.005 54.000 0.008 0.000 0.868 117 D CB 0.000 40.805 40.800 0.008 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683