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 3cpt_1_B DATA FIRST_RESID 2 DATA SEQUENCE LRPKALTQVL SQANTGGVQS TLLLNNEGSL LAYSGYGDTD ARVTAAIASN DATA SEQUENCE IWAAADRNGN QAFNEDSLKF ILMDCMEGRV AITRVANLLL CMYAKETVGF DATA SEQUENCE GMLKAKAQAL VQYLEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.873 176.870 0.005 0.000 1.165 2 L CA 0.000 54.844 54.840 0.007 0.000 0.813 2 L CB 0.000 42.069 42.059 0.018 0.000 0.961 3 R N 2.780 123.283 120.500 0.004 0.000 2.679 3 R HA 0.208 4.548 4.340 0.001 0.000 0.269 3 R C -1.344 174.957 176.300 0.001 0.000 1.076 3 R CA -1.410 54.691 56.100 0.002 0.000 1.160 3 R CB 0.600 30.900 30.300 0.000 0.000 1.054 3 R HN 0.343 nan 8.270 nan 0.000 0.507 4 P HA -0.261 nan 4.420 nan 0.000 0.218 4 P C 0.272 177.563 177.300 -0.014 0.000 1.154 4 P CA 1.724 64.820 63.100 -0.007 0.000 0.872 4 P CB 0.118 31.813 31.700 -0.008 0.000 0.790 5 K N -0.099 120.294 120.400 -0.013 0.000 1.985 5 K HA -0.085 4.236 4.320 0.001 0.000 0.210 5 K C 2.357 178.952 176.600 -0.009 0.000 1.047 5 K CA 1.702 57.980 56.287 -0.016 0.000 0.932 5 K CB -0.937 31.556 32.500 -0.012 0.000 0.716 5 K HN 0.059 nan 8.250 nan 0.000 0.439 6 A N 1.737 124.558 122.820 0.001 0.000 1.933 6 A HA -0.140 4.180 4.320 0.001 0.000 0.218 6 A C 2.194 179.791 177.584 0.021 0.000 1.175 6 A CA 1.123 53.168 52.037 0.013 0.000 0.628 6 A CB -0.521 18.490 19.000 0.019 0.000 0.814 6 A HN 0.244 nan 8.150 nan 0.000 0.444 7 L N -0.313 120.920 121.223 0.017 0.000 2.027 7 L HA -0.101 4.240 4.340 0.001 0.000 0.206 7 L C 2.446 179.321 176.870 0.009 0.000 1.074 7 L CA 2.786 57.640 54.840 0.023 0.000 0.745 7 L CB -1.012 41.057 42.059 0.018 0.000 0.898 7 L HN 0.347 nan 8.230 nan 0.000 0.433 8 T N -0.809 113.737 114.554 -0.014 0.000 2.759 8 T HA -0.277 4.074 4.350 0.001 0.000 0.269 8 T C 1.768 176.448 174.700 -0.032 0.000 1.042 8 T CA 1.711 63.786 62.100 -0.042 0.000 1.140 8 T CB -0.225 68.596 68.868 -0.078 0.000 0.864 8 T HN 0.473 nan 8.240 nan 0.000 0.455 9 Q N 0.240 120.029 119.800 -0.019 0.000 2.045 9 Q HA -0.148 4.192 4.340 0.001 0.000 0.206 9 Q C 2.377 178.369 176.000 -0.012 0.000 0.991 9 Q CA 1.682 57.477 55.803 -0.013 0.000 0.851 9 Q CB -0.262 28.476 28.738 -0.000 0.000 0.911 9 Q HN 0.362 nan 8.270 nan 0.000 0.418 10 V N 0.898 120.816 119.914 0.007 0.000 2.295 10 V HA -0.279 3.842 4.120 0.001 0.000 0.246 10 V C 2.308 178.387 176.094 -0.025 0.000 1.049 10 V CA 1.601 63.902 62.300 0.001 0.000 1.024 10 V CB -0.536 31.340 31.823 0.088 0.000 0.648 10 V HN 0.399 nan 8.190 nan 0.000 0.447 11 L N 0.882 122.104 121.223 -0.003 0.000 2.046 11 L HA -0.170 4.170 4.340 0.001 0.000 0.208 11 L C 2.721 179.582 176.870 -0.014 0.000 1.077 11 L CA 1.878 56.717 54.840 -0.002 0.000 0.747 11 L CB -0.930 41.138 42.059 0.014 0.000 0.896 11 L HN 0.557 nan 8.230 nan 0.000 0.432 12 S N 0.267 115.953 115.700 -0.022 0.000 2.399 12 S HA -0.265 4.206 4.470 0.001 0.000 0.231 12 S C 1.827 176.412 174.600 -0.025 0.000 1.022 12 S CA 1.207 59.395 58.200 -0.020 0.000 0.983 12 S CB -0.582 62.606 63.200 -0.020 0.000 0.803 12 S HN 0.682 nan 8.310 nan 0.000 0.480 13 Q N 0.852 120.626 119.800 -0.042 0.000 2.472 13 Q HA 0.332 4.672 4.340 0.001 0.000 0.208 13 Q C 1.796 177.758 176.000 -0.063 0.000 0.958 13 Q CA 0.724 56.493 55.803 -0.056 0.000 0.932 13 Q CB -0.339 28.351 28.738 -0.080 0.000 1.007 13 Q HN 0.637 nan 8.270 nan 0.000 0.508 14 A N 1.312 124.100 122.820 -0.053 0.000 2.178 14 A HA 0.031 4.352 4.320 0.001 0.000 0.211 14 A C 0.474 178.046 177.584 -0.021 0.000 1.157 14 A CA -0.018 51.996 52.037 -0.039 0.000 0.780 14 A CB -0.293 18.692 19.000 -0.024 0.000 0.828 14 A HN 0.470 nan 8.150 nan 0.000 0.476 15 N N 1.675 120.363 118.700 -0.021 0.000 3.178 15 N HA 0.181 4.921 4.740 0.001 0.000 0.300 15 N C -0.391 175.106 175.510 -0.021 0.000 1.242 15 N CA 0.311 53.346 53.050 -0.024 0.000 1.192 15 N CB 0.250 38.715 38.487 -0.038 0.000 1.463 15 N HN 0.487 nan 8.380 nan 0.000 0.539 16 T N -3.791 110.753 114.554 -0.016 0.000 2.916 16 T HA 0.603 4.954 4.350 0.001 0.000 0.292 16 T C 0.983 175.677 174.700 -0.009 0.000 1.064 16 T CA -0.385 61.708 62.100 -0.011 0.000 1.011 16 T CB 1.891 70.751 68.868 -0.014 0.000 1.152 16 T HN 0.211 nan 8.240 nan 0.000 0.510 17 G N -0.410 108.387 108.800 -0.006 0.000 2.203 17 G HA2 0.162 4.122 3.960 0.001 0.000 0.263 17 G HA3 0.162 4.122 3.960 0.001 0.000 0.263 17 G C 1.107 176.001 174.900 -0.010 0.000 1.012 17 G CA 0.886 45.982 45.100 -0.007 0.000 0.749 17 G HN 2.409 nan 8.290 nan 0.000 0.512 18 G N -3.042 105.752 108.800 -0.011 0.000 2.284 18 G HA2 0.008 3.969 3.960 0.001 0.000 0.201 18 G HA3 0.008 3.969 3.960 0.001 0.000 0.201 18 G C 0.438 175.326 174.900 -0.019 0.000 0.998 18 G CA 0.207 45.298 45.100 -0.015 0.000 0.651 18 G HN 1.531 nan 8.290 nan 0.000 0.489 19 V N 2.014 121.919 119.914 -0.015 0.000 2.529 19 V HA 0.247 4.368 4.120 0.001 0.000 0.292 19 V C 1.367 177.441 176.094 -0.034 0.000 1.028 19 V CA 1.225 63.520 62.300 -0.009 0.000 1.074 19 V CB 1.383 33.208 31.823 0.003 0.000 0.958 19 V HN 0.538 nan 8.190 nan 0.000 0.481 20 Q N 2.247 122.031 119.800 -0.026 0.000 2.390 20 Q HA 0.210 4.551 4.340 0.001 0.000 0.216 20 Q C 0.225 176.136 176.000 -0.148 0.000 0.916 20 Q CA 0.398 56.118 55.803 -0.139 0.000 0.911 20 Q CB 0.732 29.414 28.738 -0.094 0.000 1.035 20 Q HN 0.716 nan 8.270 nan 0.000 0.541 21 S N -0.003 115.694 115.700 -0.004 0.000 2.540 21 S HA 0.511 4.982 4.470 0.001 0.000 0.275 21 S C -1.013 173.631 174.600 0.074 0.000 1.123 21 S CA -0.637 57.584 58.200 0.035 0.000 0.907 21 S CB 2.299 65.523 63.200 0.040 0.000 1.081 21 S HN -0.046 nan 8.310 nan 0.000 0.476 22 T N 2.993 117.599 114.554 0.086 0.000 2.879 22 T HA 0.648 4.998 4.350 0.001 0.000 0.290 22 T C -1.320 173.442 174.700 0.102 0.000 0.993 22 T CA -0.473 61.671 62.100 0.072 0.000 0.975 22 T CB 0.657 69.550 68.868 0.042 0.000 0.981 22 T HN 0.268 nan 8.240 nan 0.000 0.439 23 L N 3.061 124.327 121.223 0.072 0.000 2.381 23 L HA 0.734 5.074 4.340 0.001 0.000 0.268 23 L C -0.903 175.982 176.870 0.026 0.000 0.997 23 L CA -0.844 54.043 54.840 0.079 0.000 0.818 23 L CB 1.618 43.693 42.059 0.026 0.000 1.310 23 L HN 0.461 nan 8.230 nan 0.000 0.416 24 L N 4.101 125.343 121.223 0.033 0.000 2.333 24 L HA 0.845 5.186 4.340 0.001 0.000 0.280 24 L C -0.987 175.874 176.870 -0.016 0.000 1.004 24 L CA -0.202 54.633 54.840 -0.008 0.000 0.820 24 L CB 1.355 43.414 42.059 0.001 0.000 1.247 24 L HN 0.622 nan 8.230 nan 0.000 0.416 25 L N 1.936 123.128 121.223 -0.053 0.000 2.359 25 L HA 0.794 5.135 4.340 0.001 0.000 0.256 25 L C -0.666 176.162 176.870 -0.070 0.000 1.026 25 L CA -1.018 53.791 54.840 -0.051 0.000 0.828 25 L CB 1.697 43.721 42.059 -0.058 0.000 1.406 25 L HN 0.622 nan 8.230 nan 0.000 0.413 26 N N -0.322 118.347 118.700 -0.052 0.000 2.405 26 N HA 0.224 4.965 4.740 0.001 0.000 0.269 26 N C 0.144 175.618 175.510 -0.059 0.000 1.249 26 N CA -0.544 52.473 53.050 -0.054 0.000 0.974 26 N CB -0.032 38.437 38.487 -0.030 0.000 1.204 26 N HN 0.699 nan 8.380 nan 0.000 0.565 27 N N -0.408 118.265 118.700 -0.045 0.000 2.443 27 N HA -0.105 4.636 4.740 0.001 0.000 0.184 27 N C 0.233 175.750 175.510 0.011 0.000 1.037 27 N CA 0.833 53.872 53.050 -0.019 0.000 0.896 27 N CB -0.148 38.349 38.487 0.016 0.000 0.959 27 N HN 0.600 nan 8.380 nan 0.000 0.442 28 E N -0.838 119.363 120.200 0.002 0.000 2.478 28 E HA 0.205 4.555 4.350 0.001 0.000 0.194 28 E C 1.196 177.797 176.600 0.001 0.000 1.045 28 E CA 0.332 56.736 56.400 0.008 0.000 0.868 28 E CB -0.163 29.539 29.700 0.004 0.000 0.885 28 E HN 0.316 nan 8.360 nan 0.000 0.505 29 G N 0.236 109.029 108.800 -0.011 0.000 2.157 29 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 29 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 29 G C 0.228 175.114 174.900 -0.022 0.000 0.979 29 G CA 0.286 45.376 45.100 -0.018 0.000 0.650 29 G HN 0.216 nan 8.290 nan 0.000 0.529 30 S N 0.680 116.370 115.700 -0.018 0.000 2.505 30 S HA 0.515 4.986 4.470 0.001 0.000 0.276 30 S C 0.765 175.357 174.600 -0.014 0.000 1.274 30 S CA -0.396 57.796 58.200 -0.014 0.000 1.053 30 S CB 1.297 64.493 63.200 -0.008 0.000 0.919 30 S HN 0.420 nan 8.310 nan 0.000 0.490 31 L N 3.836 125.053 121.223 -0.009 0.000 2.455 31 L HA 0.110 4.450 4.340 0.001 0.000 0.272 31 L C 0.751 177.637 176.870 0.028 0.000 1.174 31 L CA -0.146 54.700 54.840 0.009 0.000 0.869 31 L CB 0.466 42.539 42.059 0.023 0.000 1.130 31 L HN 0.709 nan 8.230 nan 0.000 0.474 32 L N 3.836 125.076 121.223 0.029 0.000 2.357 32 L HA 0.358 4.698 4.340 0.001 0.000 0.211 32 L C 0.450 177.350 176.870 0.049 0.000 1.075 32 L CA 0.536 55.393 54.840 0.028 0.000 0.830 32 L CB 0.201 42.266 42.059 0.010 0.000 0.996 32 L HN 0.738 nan 8.230 nan 0.000 0.467 33 A N -1.641 121.226 122.820 0.077 0.000 2.597 33 A HA 0.612 4.933 4.320 0.001 0.000 0.292 33 A C -1.940 175.757 177.584 0.187 0.000 1.057 33 A CA -0.406 51.685 52.037 0.091 0.000 0.674 33 A CB 0.903 19.925 19.000 0.037 0.000 1.278 33 A HN 0.126 nan 8.150 nan 0.000 0.416 34 Y N -0.736 119.562 120.300 -0.004 0.000 2.713 34 Y HA 0.811 5.362 4.550 0.001 0.000 0.335 34 Y C -0.652 175.249 175.900 0.002 0.000 1.222 34 Y CA -0.265 57.832 58.100 -0.004 0.000 1.061 34 Y CB 0.915 39.370 38.460 -0.009 0.000 1.314 34 Y HN 1.767 nan 8.280 nan 0.000 0.453 35 S N 1.151 116.842 115.700 -0.016 0.000 2.550 35 S HA 0.923 5.393 4.470 0.001 0.000 0.270 35 S C -0.285 174.362 174.600 0.078 0.000 1.145 35 S CA -0.214 57.919 58.200 -0.112 0.000 0.852 35 S CB 1.205 64.374 63.200 -0.052 0.000 1.119 35 S HN 2.691 nan 8.310 nan 0.000 0.465 36 G N 0.736 109.573 108.800 0.062 0.000 2.466 36 G HA2 0.340 4.300 3.960 0.001 0.000 0.316 36 G HA3 0.340 4.300 3.960 0.001 0.000 0.316 36 G C -1.204 173.816 174.900 0.199 0.000 1.270 36 G CA 0.004 45.140 45.100 0.060 0.000 0.982 36 G HN 2.237 nan 8.290 nan 0.000 0.506 37 Y N -2.670 117.684 120.300 0.090 0.000 2.705 37 Y HA 0.906 5.456 4.550 0.001 0.000 0.332 37 Y C 0.520 176.431 175.900 0.017 0.000 1.221 37 Y CA -0.222 57.918 58.100 0.066 0.000 1.059 37 Y CB 1.093 39.579 38.460 0.044 0.000 1.298 37 Y HN 2.398 nan 8.280 nan 0.000 0.459 38 G N 0.003 108.911 108.800 0.181 0.000 2.333 38 G HA2 0.102 4.062 3.960 0.001 0.000 0.288 38 G HA3 0.102 4.062 3.960 0.001 0.000 0.288 38 G C -1.082 173.815 174.900 -0.005 0.000 1.286 38 G CA -0.234 44.889 45.100 0.039 0.000 0.865 38 G HN 0.547 nan 8.290 nan 0.000 0.506 39 D N -0.085 120.273 120.400 -0.070 0.000 2.234 39 D HA 0.100 4.741 4.640 0.001 0.000 0.205 39 D C 0.897 177.142 176.300 -0.093 0.000 0.962 39 D CA 1.369 55.335 54.000 -0.056 0.000 0.855 39 D CB 0.199 40.978 40.800 -0.034 0.000 0.951 39 D HN 0.288 nan 8.370 nan 0.000 0.500 40 T N 0.728 115.175 114.554 -0.178 0.000 2.824 40 T HA 0.151 4.502 4.350 0.001 0.000 0.280 40 T C -0.317 174.285 174.700 -0.163 0.000 0.995 40 T CA -0.838 61.162 62.100 -0.166 0.000 1.009 40 T CB 2.268 71.004 68.868 -0.220 0.000 0.955 40 T HN -0.095 nan 8.240 nan 0.000 0.452 41 D N 1.652 121.978 120.400 -0.124 0.000 2.472 41 D HA 0.194 4.834 4.640 0.001 0.000 0.237 41 D C 1.250 177.417 176.300 -0.222 0.000 1.141 41 D CA -0.081 53.835 54.000 -0.141 0.000 0.875 41 D CB 0.758 41.499 40.800 -0.098 0.000 1.192 41 D HN 0.501 nan 8.370 nan 0.000 0.450 42 A N 4.475 127.075 122.820 -0.367 0.000 1.972 42 A HA -0.188 4.133 4.320 0.001 0.000 0.219 42 A C 2.139 179.526 177.584 -0.327 0.000 1.169 42 A CA 1.321 53.048 52.037 -0.516 0.000 0.635 42 A CB -0.322 17.896 19.000 -1.303 0.000 0.810 42 A HN 0.730 nan 8.150 nan 0.000 0.446 43 R N -0.799 119.555 120.500 -0.244 0.000 2.096 43 R HA -0.059 4.281 4.340 0.001 0.000 0.235 43 R C 1.947 178.187 176.300 -0.101 0.000 1.127 43 R CA 1.363 57.379 56.100 -0.139 0.000 0.968 43 R CB -0.449 29.797 30.300 -0.090 0.000 0.861 43 R HN 0.399 nan 8.270 nan 0.000 0.440 44 V N 0.311 120.164 119.914 -0.103 0.000 2.323 44 V HA -0.207 3.914 4.120 0.001 0.000 0.244 44 V C 2.076 178.130 176.094 -0.066 0.000 1.041 44 V CA 2.120 64.377 62.300 -0.071 0.000 1.025 44 V CB -0.493 31.289 31.823 -0.067 0.000 0.656 44 V HN 0.376 nan 8.190 nan 0.000 0.451 45 T N 0.705 115.201 114.554 -0.097 0.000 2.720 45 T HA -0.201 4.149 4.350 0.001 0.000 0.268 45 T C 2.040 176.713 174.700 -0.045 0.000 1.037 45 T CA 1.737 63.797 62.100 -0.067 0.000 1.144 45 T CB -0.447 68.358 68.868 -0.106 0.000 0.864 45 T HN 0.562 nan 8.240 nan 0.000 0.444 46 A N 1.270 124.045 122.820 -0.074 0.000 1.930 46 A HA 0.226 4.546 4.320 0.001 0.000 0.217 46 A C 2.632 180.197 177.584 -0.031 0.000 1.175 46 A CA 1.695 53.699 52.037 -0.055 0.000 0.627 46 A CB -1.006 17.952 19.000 -0.071 0.000 0.815 46 A HN 0.507 nan 8.150 nan 0.000 0.443 47 A N 0.171 122.973 122.820 -0.030 0.000 1.877 47 A HA -0.091 4.229 4.320 0.001 0.000 0.216 47 A C 2.105 179.693 177.584 0.007 0.000 1.186 47 A CA 1.526 53.557 52.037 -0.011 0.000 0.620 47 A CB -0.637 18.355 19.000 -0.014 0.000 0.822 47 A HN 0.480 nan 8.150 nan 0.000 0.443 48 I N -0.136 120.438 120.570 0.007 0.000 2.163 48 I HA -0.326 3.845 4.170 0.001 0.000 0.243 48 I C 2.994 179.137 176.117 0.044 0.000 1.085 48 I CA 1.223 62.539 61.300 0.027 0.000 1.347 48 I CB -0.360 37.659 38.000 0.032 0.000 1.044 48 I HN 0.368 nan 8.210 nan 0.000 0.408 49 A N 0.648 123.490 122.820 0.037 0.000 1.877 49 A HA -0.247 4.073 4.320 0.001 0.000 0.216 49 A C 2.510 180.143 177.584 0.082 0.000 1.186 49 A CA 2.383 54.451 52.037 0.051 0.000 0.620 49 A CB -0.951 18.055 19.000 0.010 0.000 0.822 49 A HN 0.540 nan 8.150 nan 0.000 0.443 50 S N 0.082 115.812 115.700 0.050 0.000 2.383 50 S HA -0.170 4.300 4.470 0.001 0.000 0.227 50 S C 1.771 176.445 174.600 0.124 0.000 1.026 50 S CA 1.242 59.489 58.200 0.077 0.000 0.981 50 S CB -0.750 62.467 63.200 0.028 0.000 0.818 50 S HN 0.626 nan 8.310 nan 0.000 0.472 51 N N 1.573 120.322 118.700 0.081 0.000 2.120 51 N HA 0.035 4.776 4.740 0.001 0.000 0.188 51 N C 1.832 177.387 175.510 0.076 0.000 1.024 51 N CA 1.708 54.799 53.050 0.069 0.000 0.852 51 N CB -0.320 38.192 38.487 0.042 0.000 1.003 51 N HN 0.470 nan 8.380 nan 0.000 0.424 52 I N 0.315 120.937 120.570 0.087 0.000 2.252 52 I HA -0.235 3.936 4.170 0.001 0.000 0.245 52 I C 2.458 178.626 176.117 0.086 0.000 1.102 52 I CA 0.758 62.101 61.300 0.071 0.000 1.385 52 I CB -0.256 37.787 38.000 0.072 0.000 1.064 52 I HN 0.345 nan 8.210 nan 0.000 0.414 53 W N 2.237 123.520 121.300 -0.028 0.000 2.317 53 W HA -0.319 4.341 4.660 0.001 0.000 0.318 53 W C 2.579 179.084 176.519 -0.023 0.000 1.227 53 W CA 2.175 59.500 57.345 -0.034 0.000 1.269 53 W CB -0.165 29.269 29.460 -0.043 0.000 1.155 53 W HN 0.174 nan 8.180 nan 0.000 0.484 54 A N 0.754 123.669 122.820 0.158 0.000 1.933 54 A HA -0.101 4.220 4.320 0.001 0.000 0.218 54 A C 2.155 179.707 177.584 -0.053 0.000 1.175 54 A CA 2.770 54.843 52.037 0.059 0.000 0.628 54 A CB -1.291 17.768 19.000 0.098 0.000 0.814 54 A HN 0.347 nan 8.150 nan 0.000 0.444 55 A N -0.162 122.632 122.820 -0.045 0.000 1.873 55 A HA 0.181 4.502 4.320 0.001 0.000 0.215 55 A C 2.518 180.032 177.584 -0.117 0.000 1.186 55 A CA 2.083 54.084 52.037 -0.060 0.000 0.616 55 A CB -1.063 17.917 19.000 -0.033 0.000 0.823 55 A HN 1.079 nan 8.150 nan 0.000 0.442 56 A N -0.421 122.291 122.820 -0.179 0.000 1.969 56 A HA -0.156 4.164 4.320 0.001 0.000 0.218 56 A C 1.843 179.233 177.584 -0.324 0.000 1.169 56 A CA 2.103 53.993 52.037 -0.245 0.000 0.635 56 A CB -0.575 18.247 19.000 -0.297 0.000 0.810 56 A HN 0.516 nan 8.150 nan 0.000 0.445 57 D N -0.604 119.535 120.400 -0.435 0.000 2.117 57 D HA -0.098 4.542 4.640 0.001 0.000 0.198 57 D C 2.199 178.386 176.300 -0.188 0.000 0.982 57 D CA 1.037 54.798 54.000 -0.398 0.000 0.828 57 D CB -0.161 40.368 40.800 -0.451 0.000 0.967 57 D HN 0.372 nan 8.370 nan 0.000 0.464 58 R N -0.093 120.326 120.500 -0.134 0.000 2.081 58 R HA -0.100 4.241 4.340 0.001 0.000 0.235 58 R C 2.004 178.259 176.300 -0.074 0.000 1.131 58 R CA 1.082 57.136 56.100 -0.077 0.000 0.960 58 R CB -0.352 29.917 30.300 -0.051 0.000 0.856 58 R HN 0.184 nan 8.270 nan 0.000 0.436 59 N N 0.269 118.914 118.700 -0.091 0.000 2.104 59 N HA -0.114 4.626 4.740 0.001 0.000 0.190 59 N C 1.746 177.213 175.510 -0.072 0.000 1.024 59 N CA 1.537 54.543 53.050 -0.075 0.000 0.853 59 N CB -0.542 37.895 38.487 -0.084 0.000 1.008 59 N HN 0.301 nan 8.380 nan 0.000 0.424 60 G N 0.037 108.777 108.800 -0.099 0.000 2.448 60 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 60 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 60 G C 1.408 176.276 174.900 -0.053 0.000 1.127 60 G CA 0.479 45.529 45.100 -0.083 0.000 0.766 60 G HN 0.319 nan 8.290 nan 0.000 0.552 61 N N 0.392 119.061 118.700 -0.051 0.000 2.520 61 N HA -0.045 4.695 4.740 0.001 0.000 0.185 61 N C 2.125 177.624 175.510 -0.019 0.000 1.068 61 N CA 0.442 53.472 53.050 -0.035 0.000 0.911 61 N CB -0.120 38.347 38.487 -0.033 0.000 0.961 61 N HN 0.486 nan 8.380 nan 0.000 0.446 62 Q N 0.129 119.921 119.800 -0.015 0.000 2.369 62 Q HA 0.150 4.491 4.340 0.001 0.000 0.206 62 Q C 0.427 176.445 176.000 0.029 0.000 0.963 62 Q CA 0.126 55.932 55.803 0.005 0.000 0.894 62 Q CB 0.120 28.857 28.738 -0.002 0.000 0.965 62 Q HN 0.284 nan 8.270 nan 0.000 0.475 63 A N 0.158 122.992 122.820 0.022 0.000 2.483 63 A HA -0.055 4.265 4.320 0.001 0.000 0.238 63 A C 0.527 178.169 177.584 0.097 0.000 1.070 63 A CA -0.243 51.827 52.037 0.055 0.000 0.770 63 A CB 0.025 19.042 19.000 0.027 0.000 1.008 63 A HN 0.387 nan 8.150 nan 0.000 0.497 64 F N 2.263 122.205 119.950 -0.013 0.000 2.075 64 F HA -0.099 4.428 4.527 0.001 0.000 0.297 64 F C 1.302 177.097 175.800 -0.008 0.000 1.113 64 F CA 2.009 60.003 58.000 -0.010 0.000 1.218 64 F CB -0.093 38.902 39.000 -0.009 0.000 0.984 64 F HN 0.762 nan 8.300 nan 0.000 0.472 65 N N 0.463 119.091 118.700 -0.119 0.000 2.525 65 N HA 0.103 4.844 4.740 0.001 0.000 0.288 65 N C -0.950 174.510 175.510 -0.083 0.000 1.242 65 N CA -0.525 52.408 53.050 -0.195 0.000 0.905 65 N CB 0.768 39.179 38.487 -0.125 0.000 1.258 65 N HN 0.021 nan 8.380 nan 0.000 0.551 66 E N -0.290 119.862 120.200 -0.080 0.000 2.415 66 E HA 0.043 4.393 4.350 0.001 0.000 0.260 66 E C -1.282 175.306 176.600 -0.021 0.000 1.016 66 E CA 0.570 56.943 56.400 -0.045 0.000 0.924 66 E CB -0.025 29.651 29.700 -0.039 0.000 0.961 66 E HN 0.480 nan 8.360 nan 0.000 0.459 67 D N 3.590 123.981 120.400 -0.015 0.000 2.586 67 D HA 0.133 4.774 4.640 0.001 0.000 0.254 67 D C -1.165 175.126 176.300 -0.013 0.000 1.248 67 D CA -0.343 53.653 54.000 -0.006 0.000 0.843 67 D CB 0.328 41.128 40.800 -0.000 0.000 1.332 67 D HN 0.317 nan 8.370 nan 0.000 0.523 68 S N 1.230 116.928 115.700 -0.002 0.000 2.580 68 S HA 0.231 4.702 4.470 0.001 0.000 0.274 68 S C 0.370 174.961 174.600 -0.015 0.000 1.329 68 S CA -0.645 57.552 58.200 -0.004 0.000 1.036 68 S CB 1.243 64.463 63.200 0.033 0.000 0.919 68 S HN 0.461 nan 8.310 nan 0.000 0.515 69 L N 3.255 124.428 121.223 -0.083 0.000 2.540 69 L HA 0.098 4.439 4.340 0.001 0.000 0.276 69 L C 0.925 177.814 176.870 0.033 0.000 1.212 69 L CA 0.934 55.679 54.840 -0.158 0.000 0.893 69 L CB 0.207 41.959 42.059 -0.513 0.000 1.138 69 L HN 0.531 nan 8.230 nan 0.000 0.491 70 K N 4.959 125.436 120.400 0.128 0.000 2.387 70 K HA 0.285 4.605 4.320 0.001 0.000 0.197 70 K C -0.449 176.453 176.600 0.504 0.000 1.127 70 K CA 0.440 56.911 56.287 0.306 0.000 0.950 70 K CB 0.546 33.179 32.500 0.221 0.000 1.017 70 K HN 0.523 nan 8.250 nan 0.000 0.519 71 F N 0.137 120.222 119.950 0.225 0.000 2.690 71 F HA 0.387 4.915 4.527 0.001 0.000 0.311 71 F C -1.660 174.233 175.800 0.155 0.000 1.111 71 F CA -0.899 57.249 58.000 0.247 0.000 1.003 71 F CB 1.393 40.465 39.000 0.121 0.000 1.283 71 F HN -0.274 nan 8.300 nan 0.000 0.442 72 I N 5.908 126.583 120.570 0.174 0.000 2.509 72 I HA 0.507 4.678 4.170 0.001 0.000 0.293 72 I C -1.249 174.991 176.117 0.205 0.000 1.020 72 I CA -0.782 60.619 61.300 0.168 0.000 1.088 72 I CB 2.065 40.133 38.000 0.113 0.000 1.267 72 I HN 0.362 nan 8.210 nan 0.000 0.430 73 L N 6.216 127.538 121.223 0.165 0.000 2.362 73 L HA 0.650 4.991 4.340 0.001 0.000 0.271 73 L C -0.688 176.214 176.870 0.053 0.000 1.002 73 L CA -0.520 54.400 54.840 0.133 0.000 0.818 73 L CB 2.112 44.185 42.059 0.024 0.000 1.298 73 L HN 0.497 nan 8.230 nan 0.000 0.420 74 M N 2.001 121.677 119.600 0.127 0.000 2.457 74 M HA 0.362 4.842 4.480 0.001 0.000 0.300 74 M C -1.560 174.875 176.300 0.225 0.000 1.141 74 M CA -0.632 54.744 55.300 0.128 0.000 0.901 74 M CB 2.482 35.127 32.600 0.076 0.000 1.687 74 M HN 0.339 nan 8.290 nan 0.000 0.449 75 D N 1.753 122.302 120.400 0.249 0.000 2.381 75 D HA 0.555 5.195 4.640 0.001 0.000 0.235 75 D C -1.599 174.753 176.300 0.087 0.000 1.068 75 D CA -0.108 54.008 54.000 0.193 0.000 0.832 75 D CB 1.019 41.999 40.800 0.299 0.000 1.101 75 D HN 0.579 nan 8.370 nan 0.000 0.515 76 C N 3.496 122.813 119.300 0.029 0.000 2.771 76 C HA 0.344 4.804 4.460 0.001 0.000 0.333 76 C C 1.936 176.937 174.990 0.017 0.000 1.267 76 C CA -0.745 58.292 59.018 0.031 0.000 1.721 76 C CB 1.472 29.236 27.740 0.042 0.000 2.222 76 C HN 0.664 nan 8.230 nan 0.000 0.485 77 M N 0.796 120.414 119.600 0.030 0.000 2.149 77 M HA -0.095 4.386 4.480 0.001 0.000 0.261 77 M C 1.232 177.548 176.300 0.026 0.000 1.064 77 M CA 1.878 57.193 55.300 0.024 0.000 1.102 77 M CB -1.083 31.535 32.600 0.030 0.000 1.369 77 M HN 0.757 nan 8.290 nan 0.000 0.408 78 E N -0.710 119.520 120.200 0.050 0.000 2.548 78 E HA 0.428 4.779 4.350 0.001 0.000 0.206 78 E C 0.521 177.176 176.600 0.092 0.000 1.005 78 E CA -0.209 56.237 56.400 0.076 0.000 0.951 78 E CB 0.662 30.425 29.700 0.105 0.000 1.035 78 E HN 0.459 nan 8.360 nan 0.000 0.470 79 G N 0.455 109.244 108.800 -0.018 0.000 2.356 79 G HA2 0.348 4.309 3.960 0.001 0.000 0.294 79 G HA3 0.348 4.309 3.960 0.001 0.000 0.294 79 G C -1.552 173.159 174.900 -0.315 0.000 1.423 79 G CA -1.029 43.929 45.100 -0.238 0.000 0.806 79 G HN -0.064 nan 8.290 nan 0.000 0.527 80 R N -1.033 119.219 120.500 -0.413 0.000 2.778 80 R HA 0.782 5.122 4.340 0.001 0.000 0.277 80 R C -1.004 175.104 176.300 -0.319 0.000 0.977 80 R CA -0.813 55.145 56.100 -0.235 0.000 0.950 80 R CB 2.521 32.747 30.300 -0.122 0.000 1.165 80 R HN 0.377 nan 8.270 nan 0.000 0.474 81 V N 0.942 120.792 119.914 -0.107 0.000 2.789 81 V HA 0.695 4.815 4.120 0.001 0.000 0.311 81 V C -0.729 175.401 176.094 0.060 0.000 1.073 81 V CA -0.961 61.307 62.300 -0.053 0.000 0.921 81 V CB 1.901 33.721 31.823 -0.004 0.000 1.009 81 V HN 0.924 nan 8.190 nan 0.000 0.426 82 A N 4.950 127.803 122.820 0.056 0.000 2.365 82 A HA 0.981 5.301 4.320 0.001 0.000 0.318 82 A C -0.992 176.513 177.584 -0.132 0.000 1.091 82 A CA -0.565 51.495 52.037 0.039 0.000 0.763 82 A CB 1.089 20.197 19.000 0.181 0.000 1.248 82 A HN 0.771 nan 8.150 nan 0.000 0.442 83 I N 0.971 121.357 120.570 -0.307 0.000 2.533 83 I HA 0.650 4.821 4.170 0.001 0.000 0.290 83 I C -0.046 175.724 176.117 -0.579 0.000 1.056 83 I CA -0.315 60.802 61.300 -0.305 0.000 1.057 83 I CB 2.572 40.553 38.000 -0.031 0.000 1.240 83 I HN 0.678 nan 8.210 nan 0.000 0.423 84 T N 4.117 118.300 114.554 -0.619 0.000 2.762 84 T HA 0.480 4.831 4.350 0.001 0.000 0.301 84 T C -1.130 173.196 174.700 -0.624 0.000 1.299 84 T CA -0.722 61.016 62.100 -0.603 0.000 1.005 84 T CB 1.717 70.270 68.868 -0.526 0.000 1.377 84 T HN 0.502 nan 8.240 nan 0.000 0.504 85 R N 0.803 121.040 120.500 -0.439 0.000 2.410 85 R HA 0.612 4.953 4.340 0.001 0.000 0.288 85 R C -0.950 175.256 176.300 -0.156 0.000 1.051 85 R CA -0.608 55.294 56.100 -0.330 0.000 1.021 85 R CB 1.530 31.743 30.300 -0.144 0.000 1.032 85 R HN 0.328 nan 8.270 nan 0.000 0.481 86 V N 2.957 122.786 119.914 -0.141 0.000 2.419 86 V HA 0.495 4.616 4.120 0.001 0.000 0.287 86 V C 0.398 176.457 176.094 -0.059 0.000 1.017 86 V CA 0.608 62.868 62.300 -0.067 0.000 0.844 86 V CB 0.597 32.390 31.823 -0.050 0.000 1.011 86 V HN 1.114 nan 8.190 nan 0.000 0.429 87 A N 5.836 128.636 122.820 -0.033 0.000 5.391 87 A HA -0.316 4.005 4.320 0.001 0.000 0.315 87 A C 1.153 178.715 177.584 -0.035 0.000 1.874 87 A CA 1.840 53.862 52.037 -0.025 0.000 0.714 87 A CB -1.707 17.278 19.000 -0.024 0.000 1.335 87 A HN 1.573 nan 8.150 nan 0.000 0.382 88 N N 0.418 119.097 118.700 -0.036 0.000 2.322 88 N HA 0.339 5.079 4.740 0.001 0.000 0.194 88 N C 0.352 175.821 175.510 -0.068 0.000 1.126 88 N CA 0.409 53.437 53.050 -0.036 0.000 0.845 88 N CB 0.133 38.609 38.487 -0.018 0.000 0.976 88 N HN 0.603 nan 8.380 nan 0.000 0.475 89 L N 0.487 121.652 121.223 -0.096 0.000 2.347 89 L HA 0.573 4.914 4.340 0.001 0.000 0.268 89 L C -0.161 176.572 176.870 -0.228 0.000 1.019 89 L CA -1.106 53.657 54.840 -0.128 0.000 0.806 89 L CB 1.245 43.250 42.059 -0.090 0.000 1.339 89 L HN -0.104 nan 8.230 nan 0.000 0.463 90 L N 1.489 122.559 121.223 -0.255 0.000 2.346 90 L HA 0.521 4.861 4.340 0.001 0.000 0.274 90 L C -0.950 175.775 176.870 -0.241 0.000 1.007 90 L CA -0.635 53.982 54.840 -0.371 0.000 0.818 90 L CB 2.154 43.933 42.059 -0.466 0.000 1.284 90 L HN 0.305 nan 8.230 nan 0.000 0.424 91 L N 2.817 123.888 121.223 -0.254 0.000 2.307 91 L HA 0.632 4.972 4.340 0.001 0.000 0.284 91 L C -0.867 175.904 176.870 -0.166 0.000 1.023 91 L CA -0.003 54.743 54.840 -0.156 0.000 0.810 91 L CB 1.601 43.591 42.059 -0.115 0.000 1.231 91 L HN 0.739 nan 8.230 nan 0.000 0.423 92 C N 6.603 125.850 119.300 -0.089 0.000 2.482 92 C HA 0.737 5.197 4.460 0.001 0.000 0.317 92 C C -0.599 174.394 174.990 0.006 0.000 1.197 92 C CA -0.783 58.202 59.018 -0.055 0.000 1.432 92 C CB 0.912 28.631 27.740 -0.034 0.000 2.062 92 C HN 0.928 nan 8.230 nan 0.000 0.471 93 M N 5.125 124.741 119.600 0.027 0.000 2.321 93 M HA 0.363 4.843 4.480 0.001 0.000 0.315 93 M C -1.526 174.833 176.300 0.098 0.000 1.052 93 M CA -0.440 54.899 55.300 0.065 0.000 0.936 93 M CB 2.061 34.696 32.600 0.059 0.000 1.639 93 M HN 0.807 nan 8.290 nan 0.000 0.433 94 Y N 2.054 122.351 120.300 -0.004 0.000 2.331 94 Y HA 0.752 5.302 4.550 0.001 0.000 0.338 94 Y C -0.776 175.115 175.900 -0.016 0.000 0.992 94 Y CA -0.448 57.648 58.100 -0.006 0.000 1.121 94 Y CB 1.155 39.602 38.460 -0.021 0.000 1.184 94 Y HN 0.746 nan 8.280 nan 0.000 0.469 95 A N 4.838 127.521 122.820 -0.228 0.000 2.479 95 A HA 0.656 4.976 4.320 0.001 0.000 0.296 95 A C -1.069 176.426 177.584 -0.149 0.000 1.121 95 A CA -1.207 50.767 52.037 -0.105 0.000 0.743 95 A CB 1.051 20.004 19.000 -0.078 0.000 1.323 95 A HN 0.728 nan 8.150 nan 0.000 0.415 96 K N 0.783 121.152 120.400 -0.052 0.000 2.527 96 K HA 0.134 4.455 4.320 0.001 0.000 0.278 96 K C 0.461 177.004 176.600 -0.095 0.000 0.981 96 K CA 0.516 56.778 56.287 -0.042 0.000 1.009 96 K CB 0.355 32.843 32.500 -0.019 0.000 0.895 96 K HN 0.662 nan 8.250 nan 0.000 0.493 97 E N 0.177 120.324 120.200 -0.088 0.000 2.333 97 E HA -0.178 4.173 4.350 0.001 0.000 0.198 97 E C 1.315 177.833 176.600 -0.137 0.000 1.007 97 E CA 1.583 57.912 56.400 -0.117 0.000 0.845 97 E CB -0.273 29.381 29.700 -0.077 0.000 0.766 97 E HN 0.797 nan 8.360 nan 0.000 0.507 98 T N -2.221 112.271 114.554 -0.104 0.000 3.067 98 T HA 0.094 4.445 4.350 0.001 0.000 0.257 98 T C 0.901 175.532 174.700 -0.115 0.000 1.105 98 T CA -0.281 61.757 62.100 -0.103 0.000 1.104 98 T CB -0.220 68.610 68.868 -0.063 0.000 0.925 98 T HN -0.073 nan 8.240 nan 0.000 0.498 99 V N 2.737 122.586 119.914 -0.108 0.000 2.540 99 V HA 0.427 4.547 4.120 0.001 0.000 0.297 99 V C 1.531 177.542 176.094 -0.139 0.000 1.024 99 V CA -0.326 61.919 62.300 -0.093 0.000 1.105 99 V CB -0.075 31.710 31.823 -0.064 0.000 0.938 99 V HN 0.616 nan 8.190 nan 0.000 0.482 100 G N 3.257 111.994 108.800 -0.105 0.000 2.554 100 G HA2 0.191 4.151 3.960 0.001 0.000 0.238 100 G HA3 0.191 4.151 3.960 0.001 0.000 0.238 100 G C 0.541 175.405 174.900 -0.059 0.000 1.259 100 G CA -0.239 44.786 45.100 -0.125 0.000 0.843 100 G HN 0.651 nan 8.290 nan 0.000 0.582 101 F N 1.244 121.186 119.950 -0.014 0.000 2.102 101 F HA -0.081 4.445 4.527 -0.000 0.000 0.298 101 F C 2.857 178.641 175.800 -0.027 0.000 1.105 101 F CA 1.076 59.070 58.000 -0.010 0.000 1.239 101 F CB -0.004 38.990 39.000 -0.010 0.000 0.991 101 F HN 0.569 nan 8.300 nan 0.000 0.474 102 G N -0.282 108.622 108.800 0.173 0.000 2.421 102 G HA2 -0.327 3.633 3.960 0.001 0.000 0.216 102 G HA3 -0.327 3.633 3.960 0.001 0.000 0.216 102 G C 1.458 176.374 174.900 0.026 0.000 1.171 102 G CA 1.011 46.146 45.100 0.058 0.000 0.775 102 G HN 0.203 nan 8.290 nan 0.000 0.543 103 M N -0.003 119.615 119.600 0.031 0.000 2.117 103 M HA 0.101 4.581 4.480 0.001 0.000 0.262 103 M C 2.202 178.523 176.300 0.034 0.000 1.065 103 M CA 1.082 56.393 55.300 0.018 0.000 1.114 103 M CB -0.469 32.134 32.600 0.006 0.000 1.361 103 M HN 0.184 nan 8.290 nan 0.000 0.408 104 L N 0.153 121.414 121.223 0.063 0.000 2.017 104 L HA -0.173 4.167 4.340 0.001 0.000 0.208 104 L C 2.273 179.222 176.870 0.132 0.000 1.073 104 L CA 2.110 57.011 54.840 0.100 0.000 0.745 104 L CB -0.947 41.194 42.059 0.137 0.000 0.894 104 L HN 0.451 nan 8.230 nan 0.000 0.432 105 K N -0.737 119.705 120.400 0.070 0.000 2.057 105 K HA -0.144 4.176 4.320 0.001 0.000 0.207 105 K C 1.989 178.523 176.600 -0.110 0.000 1.049 105 K CA 1.321 57.525 56.287 -0.138 0.000 0.931 105 K CB -0.254 31.981 32.500 -0.442 0.000 0.714 105 K HN 0.423 nan 8.250 nan 0.000 0.440 106 A N 1.335 124.121 122.820 -0.057 0.000 1.902 106 A HA -0.179 4.142 4.320 0.001 0.000 0.217 106 A C 1.910 179.508 177.584 0.023 0.000 1.181 106 A CA 1.741 53.761 52.037 -0.028 0.000 0.623 106 A CB -0.368 18.621 19.000 -0.019 0.000 0.818 106 A HN 0.329 nan 8.150 nan 0.000 0.443 107 K N -0.356 120.071 120.400 0.044 0.000 2.057 107 K HA -0.031 4.289 4.320 0.001 0.000 0.207 107 K C 2.320 178.973 176.600 0.088 0.000 1.049 107 K CA 1.133 57.452 56.287 0.053 0.000 0.931 107 K CB -0.311 32.217 32.500 0.045 0.000 0.714 107 K HN 0.437 nan 8.250 nan 0.000 0.440 108 A N 1.340 124.254 122.820 0.157 0.000 1.898 108 A HA -0.217 4.103 4.320 0.001 0.000 0.216 108 A C 2.052 179.762 177.584 0.210 0.000 1.181 108 A CA 1.323 53.487 52.037 0.212 0.000 0.620 108 A CB -0.445 18.790 19.000 0.391 0.000 0.819 108 A HN 0.287 nan 8.150 nan 0.000 0.442 109 Q N -0.677 119.249 119.800 0.209 0.000 2.084 109 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 109 Q C 2.432 178.495 176.000 0.106 0.000 0.978 109 Q CA 1.318 57.215 55.803 0.156 0.000 0.844 109 Q CB -0.391 28.385 28.738 0.064 0.000 0.898 109 Q HN 0.692 nan 8.270 nan 0.000 0.426 110 A N 0.852 123.721 122.820 0.082 0.000 1.908 110 A HA -0.195 4.126 4.320 0.001 0.000 0.218 110 A C 2.028 179.673 177.584 0.101 0.000 1.181 110 A CA 1.250 53.332 52.037 0.075 0.000 0.627 110 A CB -0.607 18.420 19.000 0.046 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.445 111 L N -0.148 121.129 121.223 0.090 0.000 2.093 111 L HA -0.087 4.254 4.340 0.001 0.000 0.208 111 L C 2.394 179.348 176.870 0.140 0.000 1.085 111 L CA 1.695 56.596 54.840 0.102 0.000 0.755 111 L CB -0.493 41.602 42.059 0.060 0.000 0.904 111 L HN 0.157 nan 8.230 nan 0.000 0.435 112 V N -0.277 119.705 119.914 0.112 0.000 2.255 112 V HA -0.382 3.739 4.120 0.001 0.000 0.247 112 V C 2.559 178.709 176.094 0.092 0.000 1.051 112 V CA 2.207 64.562 62.300 0.091 0.000 1.018 112 V CB -0.747 31.131 31.823 0.091 0.000 0.641 112 V HN 0.564 nan 8.190 nan 0.000 0.445 113 Q N -1.203 118.658 119.800 0.101 0.000 2.045 113 Q HA -0.297 4.044 4.340 0.001 0.000 0.206 113 Q C 2.203 178.255 176.000 0.087 0.000 0.991 113 Q CA 2.593 58.446 55.803 0.083 0.000 0.851 113 Q CB -0.477 28.313 28.738 0.086 0.000 0.911 113 Q HN 0.769 nan 8.270 nan 0.000 0.418 114 Y N 1.139 121.449 120.300 0.016 0.000 2.151 114 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 114 Y C 1.838 177.743 175.900 0.008 0.000 1.166 114 Y CA 1.528 59.635 58.100 0.012 0.000 1.163 114 Y CB -0.072 38.396 38.460 0.012 0.000 0.974 114 Y HN 0.031 nan 8.280 nan 0.000 0.511 115 L N -0.376 120.920 121.223 0.121 0.000 2.156 115 L HA -0.132 4.208 4.340 0.001 0.000 0.208 115 L C 1.872 178.718 176.870 -0.040 0.000 1.095 115 L CA 1.360 56.221 54.840 0.035 0.000 0.770 115 L CB -0.360 41.748 42.059 0.082 0.000 0.914 115 L HN 0.223 nan 8.230 nan 0.000 0.439 116 E N -0.041 120.145 120.200 -0.024 0.000 2.479 116 E HA -0.024 4.326 4.350 0.001 0.000 0.193 116 E C 0.439 177.010 176.600 -0.048 0.000 1.049 116 E CA -0.175 56.209 56.400 -0.027 0.000 0.870 116 E CB 0.313 30.011 29.700 -0.003 0.000 0.944 116 E HN 0.580 nan 8.360 nan 0.000 0.492 117 E N 0.000 120.148 120.200 -0.086 0.000 2.725 117 E HA 0.000 4.350 4.350 0.001 0.000 0.291 117 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 117 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440