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 3l5r_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.336 177.300 0.061 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 2 M N 2.313 121.987 119.600 0.123 0.000 2.204 2 M HA 0.657 5.136 4.480 -0.003 0.000 0.293 2 M C -1.990 174.466 176.300 0.260 0.000 0.994 2 M CA -0.672 54.718 55.300 0.150 0.000 0.925 2 M CB 1.523 34.172 32.600 0.080 0.000 1.577 2 M HN 0.396 nan 8.290 nan 0.000 0.439 3 F N 6.923 126.908 119.950 0.059 0.000 2.493 3 F HA 0.659 5.189 4.527 0.005 0.000 0.329 3 F C -1.618 174.219 175.800 0.062 0.000 1.126 3 F CA -0.976 57.053 58.000 0.049 0.000 0.937 3 F CB 1.016 40.010 39.000 -0.011 0.000 1.146 3 F HN 0.373 nan 8.300 nan 0.000 0.442 4 I N 7.394 127.585 120.570 -0.631 0.000 2.433 4 I HA 0.411 4.579 4.170 -0.003 0.000 0.292 4 I C -0.764 174.865 176.117 -0.814 0.000 1.001 4 I CA -1.091 59.879 61.300 -0.549 0.000 1.119 4 I CB 1.398 39.252 38.000 -0.243 0.000 1.289 4 I HN 0.433 nan 8.210 nan 0.000 0.438 5 V N 3.475 123.028 119.914 -0.601 0.000 2.378 5 V HA 0.609 4.727 4.120 -0.003 0.000 0.288 5 V C -0.318 175.648 176.094 -0.214 0.000 1.016 5 V CA -0.655 61.431 62.300 -0.357 0.000 0.840 5 V CB 1.569 33.307 31.823 -0.142 0.000 0.994 5 V HN 0.667 nan 8.190 nan 0.000 0.431 6 N N 2.885 121.497 118.700 -0.147 0.000 2.408 6 N HA 0.607 5.345 4.740 -0.003 0.000 0.280 6 N C -0.575 174.915 175.510 -0.033 0.000 1.002 6 N CA -0.180 52.813 53.050 -0.094 0.000 0.907 6 N CB 2.271 40.713 38.487 -0.075 0.000 1.161 6 N HN 0.892 nan 8.380 nan 0.000 0.488 7 T N 0.045 114.585 114.554 -0.023 0.000 2.894 7 T HA 0.184 4.533 4.350 -0.003 0.000 0.309 7 T C 0.331 175.026 174.700 -0.008 0.000 1.208 7 T CA -0.709 61.387 62.100 -0.007 0.000 1.016 7 T CB 0.810 69.674 68.868 -0.006 0.000 1.192 7 T HN 0.565 nan 8.240 nan 0.000 0.491 8 N N 1.992 120.690 118.700 -0.004 0.000 2.398 8 N HA 0.052 4.790 4.740 -0.003 0.000 0.188 8 N C 0.455 175.956 175.510 -0.014 0.000 1.122 8 N CA 0.014 53.061 53.050 -0.005 0.000 0.866 8 N CB -0.361 38.128 38.487 0.003 0.000 0.970 8 N HN 0.319 nan 8.380 nan 0.000 0.462 9 V N 3.379 123.278 119.914 -0.024 0.000 2.673 9 V HA 0.103 4.222 4.120 -0.003 0.000 0.303 9 V C -1.776 174.298 176.094 -0.033 0.000 1.046 9 V CA -0.982 61.297 62.300 -0.036 0.000 1.126 9 V CB 0.604 32.393 31.823 -0.057 0.000 0.934 9 V HN 0.229 nan 8.190 nan 0.000 0.487 10 P HA 0.119 nan 4.420 nan 0.000 0.272 10 P C 0.497 177.779 177.300 -0.029 0.000 1.223 10 P CA -0.362 62.724 63.100 -0.024 0.000 0.784 10 P CB 0.779 32.466 31.700 -0.021 0.000 0.923 11 R N 2.268 122.758 120.500 -0.016 0.000 2.120 11 R HA -0.147 4.192 4.340 -0.003 0.000 0.234 11 R C 1.949 178.237 176.300 -0.020 0.000 1.123 11 R CA 1.747 57.840 56.100 -0.011 0.000 0.975 11 R CB -0.792 29.511 30.300 0.005 0.000 0.866 11 R HN 0.548 nan 8.270 nan 0.000 0.446 12 A N -0.317 122.491 122.820 -0.019 0.000 2.070 12 A HA -0.060 4.258 4.320 -0.003 0.000 0.220 12 A C 1.900 179.463 177.584 -0.036 0.000 1.159 12 A CA 1.525 53.550 52.037 -0.021 0.000 0.656 12 A CB -0.099 18.891 19.000 -0.016 0.000 0.800 12 A HN 0.359 nan 8.150 nan 0.000 0.453 13 S N -0.721 114.948 115.700 -0.052 0.000 2.558 13 S HA 0.131 4.600 4.470 -0.003 0.000 0.217 13 S C 0.474 174.999 174.600 -0.125 0.000 0.975 13 S CA -0.123 58.031 58.200 -0.076 0.000 0.912 13 S CB 0.009 63.163 63.200 -0.076 0.000 0.776 13 S HN 0.236 nan 8.310 nan 0.000 0.526 14 V N 5.529 125.368 119.914 -0.126 0.000 2.439 14 V HA 0.179 4.297 4.120 -0.003 0.000 0.271 14 V C -1.895 174.131 176.094 -0.115 0.000 1.040 14 V CA -1.628 60.555 62.300 -0.194 0.000 1.002 14 V CB 0.064 31.823 31.823 -0.107 0.000 1.000 14 V HN 0.232 nan 8.190 nan 0.000 0.477 15 P HA 0.222 nan 4.420 nan 0.000 0.278 15 P C -0.588 176.744 177.300 0.054 0.000 1.238 15 P CA -0.634 62.447 63.100 -0.032 0.000 0.794 15 P CB 0.700 32.379 31.700 -0.035 0.000 0.955 16 D N 1.179 121.609 120.400 0.050 0.000 2.586 16 D HA 0.210 4.848 4.640 -0.003 0.000 0.234 16 D C 1.627 177.985 176.300 0.098 0.000 1.132 16 D CA 1.967 56.008 54.000 0.069 0.000 0.860 16 D CB -0.156 40.671 40.800 0.045 0.000 1.159 16 D HN 0.733 nan 8.370 nan 0.000 0.490 17 G N 1.853 110.722 108.800 0.115 0.000 2.195 17 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.224 17 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.224 17 G C 0.844 175.843 174.900 0.166 0.000 0.990 17 G CA 0.109 45.277 45.100 0.114 0.000 0.639 17 G HN 0.459 nan 8.290 nan 0.000 0.514 18 F N 1.311 121.283 119.950 0.035 0.000 2.102 18 F HA 0.226 4.752 4.527 -0.001 0.000 0.298 18 F C 2.514 178.350 175.800 0.060 0.000 1.105 18 F CA 2.026 60.053 58.000 0.046 0.000 1.239 18 F CB -0.367 38.662 39.000 0.049 0.000 0.991 18 F HN 0.197 nan 8.300 nan 0.000 0.474 19 L N -0.903 120.345 121.223 0.041 0.000 2.046 19 L HA -0.232 4.107 4.340 -0.003 0.000 0.208 19 L C 2.477 179.311 176.870 -0.061 0.000 1.077 19 L CA 1.480 56.291 54.840 -0.049 0.000 0.747 19 L CB -0.882 41.203 42.059 0.043 0.000 0.896 19 L HN 0.051 nan 8.230 nan 0.000 0.432 20 S N -0.687 115.004 115.700 -0.014 0.000 2.383 20 S HA -0.218 4.251 4.470 -0.003 0.000 0.227 20 S C 1.854 176.432 174.600 -0.037 0.000 1.026 20 S CA 1.287 59.480 58.200 -0.013 0.000 0.981 20 S CB -0.131 63.077 63.200 0.013 0.000 0.818 20 S HN 0.428 nan 8.310 nan 0.000 0.472 21 E N 1.140 121.310 120.200 -0.049 0.000 2.072 21 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 21 E C 1.958 178.486 176.600 -0.121 0.000 0.985 21 E CA 0.779 57.145 56.400 -0.057 0.000 0.801 21 E CB -0.146 29.547 29.700 -0.011 0.000 0.750 21 E HN 0.408 nan 8.360 nan 0.000 0.452 22 L N 0.420 121.507 121.223 -0.226 0.000 2.017 22 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 22 L C 2.676 179.465 176.870 -0.136 0.000 1.073 22 L CA 1.662 56.360 54.840 -0.236 0.000 0.745 22 L CB -0.639 41.247 42.059 -0.288 0.000 0.894 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 T N -0.856 113.646 114.554 -0.086 0.000 2.652 23 T HA -0.269 4.080 4.350 -0.003 0.000 0.267 23 T C 1.894 176.566 174.700 -0.045 0.000 1.039 23 T CA 1.559 63.632 62.100 -0.045 0.000 1.153 23 T CB -0.216 68.638 68.868 -0.023 0.000 0.863 23 T HN 0.396 nan 8.240 nan 0.000 0.428 24 Q N 0.173 119.947 119.800 -0.043 0.000 2.083 24 Q HA -0.050 4.288 4.340 -0.003 0.000 0.198 24 Q C 2.707 178.686 176.000 -0.036 0.000 0.969 24 Q CA 0.833 56.619 55.803 -0.029 0.000 0.838 24 Q CB -0.071 28.656 28.738 -0.019 0.000 0.900 24 Q HN 0.394 nan 8.270 nan 0.000 0.436 25 Q N 0.383 120.151 119.800 -0.053 0.000 2.167 25 Q HA -0.051 4.287 4.340 -0.003 0.000 0.202 25 Q C 2.090 178.051 176.000 -0.065 0.000 0.970 25 Q CA 0.959 56.730 55.803 -0.053 0.000 0.855 25 Q CB -0.001 28.698 28.738 -0.064 0.000 0.911 25 Q HN 0.421 nan 8.270 nan 0.000 0.438 26 L N -0.177 120.985 121.223 -0.102 0.000 2.131 26 L HA -0.063 4.275 4.340 -0.003 0.000 0.206 26 L C 2.371 179.198 176.870 -0.071 0.000 1.087 26 L CA 0.780 55.545 54.840 -0.125 0.000 0.767 26 L CB -0.525 41.431 42.059 -0.171 0.000 0.917 26 L HN 0.088 nan 8.230 nan 0.000 0.441 27 A N -0.155 122.639 122.820 -0.044 0.000 1.877 27 A HA -0.303 4.016 4.320 -0.003 0.000 0.216 27 A C 2.197 179.776 177.584 -0.009 0.000 1.186 27 A CA 2.014 54.039 52.037 -0.020 0.000 0.620 27 A CB -0.551 18.444 19.000 -0.008 0.000 0.822 27 A HN 0.393 nan 8.150 nan 0.000 0.443 28 Q N -0.204 119.592 119.800 -0.007 0.000 2.050 28 Q HA -0.057 4.281 4.340 -0.003 0.000 0.202 28 Q C 2.035 178.050 176.000 0.024 0.000 0.980 28 Q CA 2.371 58.177 55.803 0.004 0.000 0.840 28 Q CB -0.563 28.175 28.738 0.000 0.000 0.898 28 Q HN 0.557 nan 8.270 nan 0.000 0.424 29 A N -0.656 122.190 122.820 0.042 0.000 1.929 29 A HA -0.110 4.209 4.320 -0.003 0.000 0.216 29 A C 2.216 179.924 177.584 0.207 0.000 1.176 29 A CA 1.916 54.032 52.037 0.132 0.000 0.628 29 A CB -0.921 18.198 19.000 0.199 0.000 0.816 29 A HN 0.610 nan 8.150 nan 0.000 0.444 30 T N -4.727 109.894 114.554 0.111 0.000 3.057 30 T HA 0.379 4.728 4.350 -0.003 0.000 0.254 30 T C 1.465 176.192 174.700 0.044 0.000 1.094 30 T CA 1.143 63.303 62.100 0.101 0.000 1.088 30 T CB 0.024 68.873 68.868 -0.032 0.000 0.934 30 T HN 1.681 nan 8.240 nan 0.000 0.497 31 G N 1.728 110.541 108.800 0.021 0.000 2.155 31 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.257 31 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.257 31 G C 0.004 174.892 174.900 -0.021 0.000 0.983 31 G CA 0.145 45.245 45.100 0.000 0.000 0.676 31 G HN 0.606 nan 8.290 nan 0.000 0.528 32 K N 1.005 121.387 120.400 -0.029 0.000 2.118 32 K HA 0.440 4.758 4.320 -0.003 0.000 0.267 32 K C -2.226 174.369 176.600 -0.008 0.000 0.991 32 K CA -1.915 54.341 56.287 -0.051 0.000 0.916 32 K CB 1.484 33.938 32.500 -0.076 0.000 1.041 32 K HN 0.129 nan 8.250 nan 0.000 0.455 33 P HA 0.074 nan 4.420 nan 0.000 0.268 33 P C -2.168 175.185 177.300 0.088 0.000 1.205 33 P CA -1.177 61.969 63.100 0.076 0.000 0.771 33 P CB 0.103 31.893 31.700 0.149 0.000 0.858 34 P HA -0.174 nan 4.420 nan 0.000 0.217 34 P C 1.469 178.780 177.300 0.018 0.000 1.148 34 P CA 1.585 64.701 63.100 0.026 0.000 0.828 34 P CB -0.076 31.632 31.700 0.013 0.000 0.783 35 Q N -2.171 117.637 119.800 0.014 0.000 2.291 35 Q HA -0.139 4.200 4.340 -0.003 0.000 0.206 35 Q C 1.125 176.997 176.000 -0.213 0.000 0.976 35 Q CA 1.311 57.057 55.803 -0.095 0.000 0.875 35 Q CB -0.686 27.966 28.738 -0.142 0.000 0.927 35 Q HN 0.436 nan 8.270 nan 0.000 0.450 36 Y N -0.881 119.379 120.300 -0.067 0.000 2.458 36 Y HA 0.177 4.724 4.550 -0.005 0.000 0.256 36 Y C 0.011 175.856 175.900 -0.091 0.000 1.159 36 Y CA -0.520 57.507 58.100 -0.122 0.000 1.261 36 Y CB 0.843 39.182 38.460 -0.201 0.000 1.119 36 Y HN -0.018 nan 8.280 nan 0.000 0.524 37 I N 1.286 121.888 120.570 0.053 0.000 2.342 37 I HA 0.366 4.534 4.170 -0.003 0.000 0.291 37 I C 0.313 176.450 176.117 0.034 0.000 1.010 37 I CA -0.574 60.746 61.300 0.034 0.000 1.308 37 I CB 0.482 38.490 38.000 0.014 0.000 1.400 37 I HN -0.029 nan 8.210 nan 0.000 0.488 38 A N 7.276 130.128 122.820 0.053 0.000 2.330 38 A HA 0.802 5.120 4.320 -0.003 0.000 0.327 38 A C -0.464 177.178 177.584 0.097 0.000 1.155 38 A CA -0.492 51.582 52.037 0.061 0.000 0.803 38 A CB 1.639 20.673 19.000 0.058 0.000 1.208 38 A HN 0.581 nan 8.150 nan 0.000 0.477 39 V N 0.140 120.110 119.914 0.094 0.000 2.876 39 V HA 0.774 4.893 4.120 -0.003 0.000 0.312 39 V C -0.700 175.483 176.094 0.149 0.000 1.085 39 V CA -0.533 61.849 62.300 0.136 0.000 0.945 39 V CB 1.541 33.433 31.823 0.115 0.000 1.017 39 V HN 1.093 nan 8.190 nan 0.000 0.428 40 H N 1.906 120.971 119.070 -0.009 0.000 3.017 40 H HA 0.761 5.315 4.556 -0.003 0.000 0.340 40 H C -2.154 173.150 175.328 -0.040 0.000 1.014 40 H CA -0.621 55.414 56.048 -0.023 0.000 1.341 40 H CB 2.330 32.068 29.762 -0.040 0.000 1.739 40 H HN 0.715 nan 8.280 nan 0.000 0.506 41 V N 6.196 126.210 119.914 0.167 0.000 2.409 41 V HA 0.247 4.365 4.120 -0.003 0.000 0.291 41 V C -0.412 175.690 176.094 0.013 0.000 1.020 41 V CA -0.719 61.615 62.300 0.057 0.000 0.848 41 V CB 1.622 33.573 31.823 0.214 0.000 0.990 41 V HN 0.535 nan 8.190 nan 0.000 0.430 42 V N 7.527 127.380 119.914 -0.103 0.000 2.305 42 V HA 0.382 4.501 4.120 -0.003 0.000 0.275 42 V C -2.155 173.921 176.094 -0.030 0.000 1.020 42 V CA -1.415 60.840 62.300 -0.074 0.000 0.811 42 V CB 1.390 33.112 31.823 -0.169 0.000 1.031 42 V HN 0.704 nan 8.190 nan 0.000 0.439 43 P HA 0.379 nan 4.420 nan 0.000 0.279 43 P C -0.238 177.061 177.300 -0.003 0.000 1.276 43 P CA -0.033 63.065 63.100 -0.003 0.000 0.801 43 P CB 0.803 32.503 31.700 0.001 0.000 1.127 44 D N -2.681 117.716 120.400 -0.006 0.000 2.981 44 D HA -0.108 4.530 4.640 -0.003 0.000 0.223 44 D C -0.136 176.164 176.300 -0.000 0.000 1.151 44 D CA 1.006 55.005 54.000 -0.003 0.000 0.827 44 D CB -0.915 39.885 40.800 0.001 0.000 1.101 44 D HN 0.398 nan 8.370 nan 0.000 0.426 45 Q N 0.044 119.843 119.800 -0.002 0.000 2.299 45 Q HA 0.378 4.717 4.340 -0.003 0.000 0.246 45 Q C 0.392 176.395 176.000 0.005 0.000 0.935 45 Q CA -0.625 55.178 55.803 0.001 0.000 0.887 45 Q CB 1.229 29.965 28.738 -0.003 0.000 1.223 45 Q HN 0.250 nan 8.270 nan 0.000 0.439 46 L N 4.738 125.966 121.223 0.007 0.000 2.334 46 L HA 0.301 4.640 4.340 -0.003 0.000 0.286 46 L C -0.608 176.271 176.870 0.015 0.000 1.108 46 L CA 0.518 55.364 54.840 0.010 0.000 0.875 46 L CB -0.534 41.530 42.059 0.009 0.000 1.246 46 L HN 0.624 nan 8.230 nan 0.000 0.439 47 M N 3.545 123.157 119.600 0.020 0.000 2.622 47 M HA 0.962 5.441 4.480 -0.003 0.000 0.276 47 M C -1.366 174.959 176.300 0.042 0.000 1.265 47 M CA -0.757 54.562 55.300 0.031 0.000 0.850 47 M CB 2.004 34.628 32.600 0.040 0.000 1.720 47 M HN 0.333 nan 8.290 nan 0.000 0.465 48 A N 1.197 124.047 122.820 0.051 0.000 2.475 48 A HA 0.892 5.211 4.320 -0.003 0.000 0.301 48 A C -2.216 175.430 177.584 0.104 0.000 1.059 48 A CA -0.518 51.559 52.037 0.067 0.000 0.710 48 A CB 1.746 20.768 19.000 0.037 0.000 1.288 48 A HN 0.822 nan 8.150 nan 0.000 0.408 49 F N 1.634 121.562 119.950 -0.036 0.000 2.460 49 F HA 0.547 5.073 4.527 -0.002 0.000 0.341 49 F C 1.017 176.788 175.800 -0.049 0.000 1.130 49 F CA 0.370 58.332 58.000 -0.064 0.000 0.962 49 F CB 1.709 40.636 39.000 -0.120 0.000 1.171 49 F HN 1.439 nan 8.300 nan 0.000 0.436 50 G N 3.453 112.221 108.800 -0.052 0.000 2.249 50 G HA2 0.023 3.981 3.960 -0.003 0.000 0.273 50 G HA3 0.023 3.981 3.960 -0.003 0.000 0.273 50 G C 1.118 176.045 174.900 0.044 0.000 1.036 50 G CA 0.652 45.770 45.100 0.030 0.000 0.824 50 G HN 2.176 nan 8.290 nan 0.000 0.504 51 G N -1.888 106.926 108.800 0.024 0.000 2.205 51 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.261 51 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.261 51 G C 0.664 175.586 174.900 0.037 0.000 0.980 51 G CA 1.486 46.601 45.100 0.024 0.000 0.632 51 G HN 2.267 nan 8.290 nan 0.000 0.533 52 S N -0.009 115.727 115.700 0.060 0.000 2.525 52 S HA 0.637 5.106 4.470 -0.003 0.000 0.290 52 S C 1.252 175.883 174.600 0.052 0.000 1.152 52 S CA 0.741 58.970 58.200 0.050 0.000 1.072 52 S CB 1.514 64.744 63.200 0.049 0.000 1.027 52 S HN 1.330 nan 8.310 nan 0.000 0.500 53 S N 2.772 118.491 115.700 0.031 0.000 2.614 53 S HA 0.259 4.727 4.470 -0.003 0.000 0.230 53 S C 0.192 174.799 174.600 0.012 0.000 0.952 53 S CA -0.556 57.658 58.200 0.025 0.000 0.949 53 S CB -0.208 63.002 63.200 0.016 0.000 0.786 53 S HN 0.719 nan 8.310 nan 0.000 0.478 54 E N 2.951 123.155 120.200 0.007 0.000 2.422 54 E HA 0.213 4.561 4.350 -0.003 0.000 0.260 54 E C -2.551 174.034 176.600 -0.024 0.000 1.108 54 E CA -2.019 54.374 56.400 -0.013 0.000 0.943 54 E CB -0.286 29.401 29.700 -0.022 0.000 0.961 54 E HN 0.194 nan 8.360 nan 0.000 0.443 55 P HA -0.075 nan 4.420 nan 0.000 0.262 55 P C -0.499 176.757 177.300 -0.074 0.000 1.182 55 P CA 0.356 63.428 63.100 -0.047 0.000 0.761 55 P CB 0.244 31.913 31.700 -0.052 0.000 0.795 56 C N 1.410 120.677 119.300 -0.054 0.000 3.291 56 C HA 0.954 5.413 4.460 -0.003 0.000 0.316 56 C C -1.042 173.933 174.990 -0.024 0.000 1.391 56 C CA -1.086 57.883 59.018 -0.082 0.000 1.394 56 C CB 1.265 28.989 27.740 -0.028 0.000 1.744 56 C HN 0.639 nan 8.230 nan 0.000 0.461 57 A N 0.878 123.691 122.820 -0.012 0.000 2.455 57 A HA 0.832 5.151 4.320 -0.003 0.000 0.300 57 A C -1.498 176.140 177.584 0.090 0.000 1.040 57 A CA -0.462 51.596 52.037 0.035 0.000 0.697 57 A CB 1.019 20.043 19.000 0.039 0.000 1.265 57 A HN 1.064 nan 8.150 nan 0.000 0.407 58 L N 1.652 122.925 121.223 0.082 0.000 2.319 58 L HA 0.564 4.903 4.340 -0.003 0.000 0.281 58 L C -0.795 176.092 176.870 0.028 0.000 1.005 58 L CA -0.480 54.428 54.840 0.113 0.000 0.828 58 L CB 1.494 43.623 42.059 0.117 0.000 1.227 58 L HN 0.778 nan 8.230 nan 0.000 0.415 59 C N 1.037 120.356 119.300 0.032 0.000 2.848 59 C HA 0.876 5.334 4.460 -0.003 0.000 0.317 59 C C 0.092 175.053 174.990 -0.049 0.000 1.260 59 C CA -0.750 58.222 59.018 -0.075 0.000 1.656 59 C CB 2.065 29.808 27.740 0.005 0.000 2.174 59 C HN 0.853 nan 8.230 nan 0.000 0.479 60 S N 0.554 116.205 115.700 -0.082 0.000 2.546 60 S HA 0.807 5.276 4.470 -0.003 0.000 0.274 60 S C -1.474 173.217 174.600 0.151 0.000 1.121 60 S CA -0.595 57.631 58.200 0.043 0.000 0.887 60 S CB 1.554 64.901 63.200 0.245 0.000 1.094 60 S HN 0.783 nan 8.310 nan 0.000 0.474 61 L N 2.248 123.531 121.223 0.099 0.000 2.372 61 L HA 0.657 4.995 4.340 -0.003 0.000 0.274 61 L C -1.675 175.304 176.870 0.182 0.000 0.988 61 L CA -0.175 54.806 54.840 0.236 0.000 0.833 61 L CB 1.171 43.341 42.059 0.184 0.000 1.236 61 L HN 0.934 nan 8.230 nan 0.000 0.410 62 H N 2.572 121.766 119.070 0.207 0.000 2.459 62 H HA 0.805 5.359 4.556 -0.003 0.000 0.332 62 H C -0.647 174.737 175.328 0.094 0.000 1.094 62 H CA -0.288 55.872 56.048 0.187 0.000 1.224 62 H CB 1.843 31.671 29.762 0.110 0.000 1.449 62 H HN 0.593 nan 8.280 nan 0.000 0.484 63 S N 2.245 118.051 115.700 0.176 0.000 2.541 63 S HA 0.439 4.907 4.470 -0.003 0.000 0.271 63 S C -0.909 173.711 174.600 0.034 0.000 1.133 63 S CA -0.814 57.421 58.200 0.060 0.000 0.876 63 S CB 0.747 63.960 63.200 0.022 0.000 1.105 63 S HN 0.559 nan 8.310 nan 0.000 0.470 64 I N 4.401 124.937 120.570 -0.056 0.000 2.278 64 I HA 0.461 4.630 4.170 -0.003 0.000 0.296 64 I C 1.130 177.214 176.117 -0.055 0.000 1.121 64 I CA 0.535 61.794 61.300 -0.069 0.000 1.267 64 I CB -0.336 37.554 38.000 -0.184 0.000 1.447 64 I HN 1.015 nan 8.210 nan 0.000 0.509 65 G N 5.752 114.549 108.800 -0.006 0.000 2.796 65 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.226 65 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.226 65 G C 0.317 175.230 174.900 0.022 0.000 1.381 65 G CA -0.546 44.555 45.100 0.001 0.000 0.867 65 G HN 0.618 nan 8.290 nan 0.000 0.552 66 K N -2.289 118.128 120.400 0.028 0.000 3.209 66 K HA -0.169 4.149 4.320 -0.003 0.000 0.289 66 K C 0.438 177.122 176.600 0.141 0.000 1.191 66 K CA 1.695 58.027 56.287 0.074 0.000 0.851 66 K CB -1.694 30.866 32.500 0.100 0.000 1.242 66 K HN 0.881 nan 8.250 nan 0.000 0.480 67 I N 0.257 120.874 120.570 0.078 0.000 2.474 67 I HA 0.713 4.881 4.170 -0.003 0.000 0.294 67 I C 0.982 177.086 176.117 -0.020 0.000 1.005 67 I CA -0.000 61.341 61.300 0.068 0.000 1.113 67 I CB 1.685 39.733 38.000 0.081 0.000 1.289 67 I HN 0.293 nan 8.210 nan 0.000 0.436 68 G N 2.936 111.680 108.800 -0.094 0.000 2.313 68 G HA2 0.370 4.329 3.960 -0.003 0.000 0.296 68 G HA3 0.370 4.329 3.960 -0.003 0.000 0.296 68 G C 0.366 175.168 174.900 -0.163 0.000 1.356 68 G CA -0.178 44.858 45.100 -0.107 0.000 0.833 68 G HN 0.760 nan 8.290 nan 0.000 0.552 69 G N 0.218 108.944 108.800 -0.123 0.000 2.628 69 G HA2 0.115 4.073 3.960 -0.003 0.000 0.217 69 G HA3 0.115 4.073 3.960 -0.003 0.000 0.217 69 G C 2.080 176.881 174.900 -0.165 0.000 1.240 69 G CA 3.159 48.185 45.100 -0.124 0.000 0.792 69 G HN 1.800 nan 8.290 nan 0.000 0.593 70 A N -0.208 122.516 122.820 -0.160 0.000 1.929 70 A HA 0.003 4.321 4.320 -0.003 0.000 0.216 70 A C 2.382 179.800 177.584 -0.278 0.000 1.176 70 A CA 1.909 53.840 52.037 -0.176 0.000 0.628 70 A CB -0.383 18.534 19.000 -0.138 0.000 0.816 70 A HN 0.517 nan 8.150 nan 0.000 0.444 71 Q N -0.256 119.335 119.800 -0.348 0.000 2.084 71 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 71 Q C 1.720 177.165 176.000 -0.925 0.000 0.978 71 Q CA 1.465 56.895 55.803 -0.623 0.000 0.844 71 Q CB -0.229 28.195 28.738 -0.523 0.000 0.898 71 Q HN 0.605 nan 8.270 nan 0.000 0.426 72 N N 0.553 118.876 118.700 -0.628 0.000 2.188 72 N HA -0.092 4.647 4.740 -0.003 0.000 0.184 72 N C 1.505 176.760 175.510 -0.425 0.000 1.018 72 N CA 0.964 53.587 53.050 -0.713 0.000 0.858 72 N CB -0.111 37.933 38.487 -0.738 0.000 0.989 72 N HN 0.186 nan 8.380 nan 0.000 0.426 73 R N -0.022 120.308 120.500 -0.282 0.000 2.096 73 R HA -0.001 4.337 4.340 -0.003 0.000 0.235 73 R C 2.219 178.441 176.300 -0.131 0.000 1.127 73 R CA 1.121 57.136 56.100 -0.141 0.000 0.968 73 R CB -0.357 29.876 30.300 -0.112 0.000 0.861 73 R HN 0.145 nan 8.270 nan 0.000 0.440 74 S N -0.141 115.415 115.700 -0.240 0.000 2.368 74 S HA -0.133 4.336 4.470 -0.003 0.000 0.224 74 S C 1.723 176.269 174.600 -0.091 0.000 1.029 74 S CA 0.971 59.053 58.200 -0.196 0.000 0.988 74 S CB -0.165 62.862 63.200 -0.288 0.000 0.838 74 S HN 0.274 nan 8.310 nan 0.000 0.462 75 Y N 2.068 122.323 120.300 -0.075 0.000 2.165 75 Y HA -0.025 4.519 4.550 -0.010 0.000 0.286 75 Y C 3.062 179.002 175.900 0.066 0.000 1.155 75 Y CA 0.912 59.004 58.100 -0.014 0.000 1.164 75 Y CB -1.235 37.237 38.460 0.020 0.000 0.978 75 Y HN 0.237 nan 8.280 nan 0.000 0.513 76 S N -0.333 115.521 115.700 0.258 0.000 2.368 76 S HA -0.194 4.274 4.470 -0.003 0.000 0.225 76 S C 2.075 176.753 174.600 0.129 0.000 1.030 76 S CA 1.392 59.736 58.200 0.240 0.000 0.999 76 S CB -0.216 63.119 63.200 0.225 0.000 0.844 76 S HN 0.425 nan 8.310 nan 0.000 0.459 77 K N 0.791 121.237 120.400 0.076 0.000 2.057 77 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 77 K C 2.169 178.796 176.600 0.046 0.000 1.049 77 K CA 1.091 57.405 56.287 0.045 0.000 0.931 77 K CB -0.251 32.258 32.500 0.015 0.000 0.714 77 K HN 0.251 nan 8.250 nan 0.000 0.440 78 L N 1.294 122.548 121.223 0.051 0.000 1.994 78 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 78 L C 1.935 178.819 176.870 0.024 0.000 1.071 78 L CA 1.571 56.432 54.840 0.034 0.000 0.745 78 L CB -0.330 41.753 42.059 0.039 0.000 0.892 78 L HN 0.201 nan 8.230 nan 0.000 0.431 79 L N -1.501 119.738 121.223 0.027 0.000 2.072 79 L HA -0.205 4.133 4.340 -0.003 0.000 0.205 79 L C 2.596 179.516 176.870 0.083 0.000 1.079 79 L CA 1.106 55.948 54.840 0.003 0.000 0.752 79 L CB -0.706 41.330 42.059 -0.039 0.000 0.906 79 L HN 0.378 nan 8.230 nan 0.000 0.436 80 C N 0.119 119.473 119.300 0.090 0.000 2.425 80 C HA -0.095 4.364 4.460 -0.003 0.000 0.277 80 C C 2.897 177.924 174.990 0.062 0.000 1.280 80 C CA 0.861 59.926 59.018 0.079 0.000 1.744 80 C CB -1.511 26.268 27.740 0.065 0.000 1.989 80 C HN 0.705 nan 8.230 nan 0.000 0.491 81 G N 0.313 109.146 108.800 0.054 0.000 2.418 81 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.217 81 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.217 81 G C 1.566 176.506 174.900 0.065 0.000 1.158 81 G CA 0.593 45.720 45.100 0.046 0.000 0.771 81 G HN 0.521 nan 8.290 nan 0.000 0.545 82 L N -0.151 121.124 121.223 0.087 0.000 2.056 82 L HA 0.032 4.370 4.340 -0.003 0.000 0.207 82 L C 2.888 179.883 176.870 0.207 0.000 1.078 82 L CA 0.528 55.457 54.840 0.148 0.000 0.749 82 L CB -0.318 41.824 42.059 0.138 0.000 0.901 82 L HN 0.191 nan 8.230 nan 0.000 0.433 83 L N -0.738 120.595 121.223 0.184 0.000 2.093 83 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 83 L C 2.837 179.742 176.870 0.059 0.000 1.085 83 L CA 0.916 55.851 54.840 0.159 0.000 0.755 83 L CB -0.688 41.461 42.059 0.150 0.000 0.904 83 L HN 0.223 nan 8.230 nan 0.000 0.435 84 A N 0.095 122.942 122.820 0.045 0.000 1.855 84 A HA -0.254 4.064 4.320 -0.003 0.000 0.215 84 A C 2.270 179.859 177.584 0.009 0.000 1.191 84 A CA 1.847 53.891 52.037 0.012 0.000 0.613 84 A CB -0.514 18.492 19.000 0.009 0.000 0.829 84 A HN 0.437 nan 8.150 nan 0.000 0.442 85 E N -0.988 119.230 120.200 0.030 0.000 2.072 85 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 85 E C 2.153 178.759 176.600 0.010 0.000 0.985 85 E CA 1.037 57.452 56.400 0.025 0.000 0.801 85 E CB 0.027 29.754 29.700 0.045 0.000 0.750 85 E HN 0.348 nan 8.360 nan 0.000 0.452 86 R N -0.388 120.121 120.500 0.015 0.000 2.128 86 R HA 0.139 4.478 4.340 -0.003 0.000 0.211 86 R C 2.045 178.236 176.300 -0.182 0.000 1.067 86 R CA 0.545 56.607 56.100 -0.064 0.000 1.010 86 R CB 0.020 30.303 30.300 -0.029 0.000 0.922 86 R HN 0.286 nan 8.270 nan 0.000 0.457 87 L N -0.012 121.114 121.223 -0.160 0.000 2.766 87 L HA 0.315 4.653 4.340 -0.003 0.000 0.242 87 L C 0.002 176.816 176.870 -0.093 0.000 1.136 87 L CA -0.157 54.580 54.840 -0.171 0.000 0.933 87 L CB 0.294 42.241 42.059 -0.186 0.000 1.241 87 L HN 0.039 nan 8.230 nan 0.000 0.522 88 R N 0.683 121.146 120.500 -0.062 0.000 3.531 88 R HA -0.131 4.208 4.340 -0.003 0.000 0.280 88 R C -0.387 175.883 176.300 -0.050 0.000 1.130 88 R CA 0.480 56.552 56.100 -0.047 0.000 0.757 88 R CB -2.206 28.065 30.300 -0.048 0.000 1.218 88 R HN 0.298 nan 8.270 nan 0.000 0.454 89 I N 0.956 121.498 120.570 -0.046 0.000 2.336 89 I HA 0.127 4.296 4.170 -0.003 0.000 0.292 89 I C 0.800 176.876 176.117 -0.069 0.000 0.991 89 I CA -0.406 60.857 61.300 -0.061 0.000 1.227 89 I CB 1.871 39.840 38.000 -0.052 0.000 1.366 89 I HN 0.024 nan 8.210 nan 0.000 0.466 90 S N 8.082 123.722 115.700 -0.099 0.000 2.546 90 S HA 0.037 4.505 4.470 -0.003 0.000 0.290 90 S C -1.494 173.027 174.600 -0.132 0.000 1.290 90 S CA -0.785 57.350 58.200 -0.108 0.000 1.069 90 S CB 0.653 63.775 63.200 -0.129 0.000 0.846 90 S HN 0.475 nan 8.310 nan 0.000 0.495 91 P HA -0.147 nan 4.420 nan 0.000 0.217 91 P C 0.851 178.077 177.300 -0.124 0.000 1.148 91 P CA 1.044 64.102 63.100 -0.070 0.000 0.828 91 P CB -0.015 31.669 31.700 -0.026 0.000 0.783 92 D N -1.514 118.790 120.400 -0.160 0.000 2.336 92 D HA -0.074 4.564 4.640 -0.003 0.000 0.229 92 D C 0.901 176.885 176.300 -0.527 0.000 1.061 92 D CA 0.360 54.237 54.000 -0.204 0.000 0.875 92 D CB -0.561 40.172 40.800 -0.111 0.000 0.904 92 D HN 0.163 nan 8.370 nan 0.000 0.525 93 R N 0.039 120.137 120.500 -0.671 0.000 2.700 93 R HA 0.337 4.676 4.340 -0.003 0.000 0.377 93 R C -0.863 174.881 176.300 -0.926 0.000 1.130 93 R CA -0.270 55.032 56.100 -1.330 0.000 1.055 93 R CB 1.417 31.238 30.300 -0.798 0.000 1.387 93 R HN -0.010 nan 8.270 nan 0.000 0.580 94 V N 1.291 120.884 119.914 -0.534 0.000 2.540 94 V HA 0.376 4.495 4.120 -0.003 0.000 0.302 94 V C -1.018 175.115 176.094 0.065 0.000 1.035 94 V CA -0.885 61.328 62.300 -0.145 0.000 0.873 94 V CB 1.810 33.619 31.823 -0.022 0.000 0.992 94 V HN 0.095 nan 8.190 nan 0.000 0.428 95 Y N 4.427 124.851 120.300 0.206 0.000 2.393 95 Y HA 0.682 5.230 4.550 -0.004 0.000 0.341 95 Y C 0.014 175.950 175.900 0.060 0.000 0.988 95 Y CA -1.687 56.511 58.100 0.163 0.000 1.078 95 Y CB 1.903 40.469 38.460 0.177 0.000 1.203 95 Y HN 0.444 nan 8.280 nan 0.000 0.453 96 I N 4.242 124.909 120.570 0.161 0.000 2.439 96 I HA 0.291 4.459 4.170 -0.003 0.000 0.285 96 I C -0.687 175.235 176.117 -0.325 0.000 1.021 96 I CA -0.743 60.501 61.300 -0.094 0.000 1.091 96 I CB 1.168 39.066 38.000 -0.169 0.000 1.242 96 I HN 0.472 nan 8.210 nan 0.000 0.439 97 N N 5.806 124.318 118.700 -0.313 0.000 2.444 97 N HA 0.289 5.027 4.740 -0.003 0.000 0.271 97 N C -1.160 173.922 175.510 -0.714 0.000 1.069 97 N CA -0.188 52.589 53.050 -0.455 0.000 0.965 97 N CB 1.050 39.343 38.487 -0.323 0.000 1.092 97 N HN 0.334 nan 8.380 nan 0.000 0.476 98 Y N 1.817 121.846 120.300 -0.451 0.000 2.330 98 Y HA 0.317 4.866 4.550 -0.003 0.000 0.336 98 Y C -0.415 175.114 175.900 -0.618 0.000 1.036 98 Y CA -0.461 57.427 58.100 -0.353 0.000 1.125 98 Y CB 0.812 39.200 38.460 -0.120 0.000 1.194 98 Y HN 0.366 nan 8.280 nan 0.000 0.469 99 Y N 1.352 121.621 120.300 -0.051 0.000 2.338 99 Y HA 0.228 4.776 4.550 -0.003 0.000 0.333 99 Y C -0.449 175.460 175.900 0.015 0.000 0.968 99 Y CA -1.472 56.576 58.100 -0.088 0.000 1.123 99 Y CB 1.370 39.634 38.460 -0.326 0.000 1.165 99 Y HN 0.491 nan 8.280 nan 0.000 0.452 100 D N 4.405 124.902 120.400 0.163 0.000 2.441 100 D HA 0.181 4.819 4.640 -0.003 0.000 0.221 100 D C -0.527 175.852 176.300 0.132 0.000 1.156 100 D CA -0.170 53.903 54.000 0.123 0.000 0.896 100 D CB 0.489 41.335 40.800 0.078 0.000 1.028 100 D HN 0.310 nan 8.370 nan 0.000 0.509 101 M N 2.505 122.187 119.600 0.137 0.000 2.211 101 M HA 0.183 4.662 4.480 -0.003 0.000 0.356 101 M C 0.432 176.783 176.300 0.085 0.000 1.216 101 M CA -0.592 54.785 55.300 0.128 0.000 1.134 101 M CB 0.349 33.034 32.600 0.143 0.000 1.564 101 M HN 0.275 nan 8.290 nan 0.000 0.463 102 N N 1.039 119.791 118.700 0.087 0.000 2.530 102 N HA 0.300 5.039 4.740 -0.003 0.000 0.273 102 N C 0.937 176.504 175.510 0.094 0.000 1.173 102 N CA 0.236 53.332 53.050 0.077 0.000 0.967 102 N CB 1.076 39.609 38.487 0.076 0.000 1.109 102 N HN 0.709 nan 8.380 nan 0.000 0.453 103 A N 3.273 126.149 122.820 0.093 0.000 1.986 103 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 103 A C 1.998 179.702 177.584 0.200 0.000 1.171 103 A CA 1.949 54.076 52.037 0.150 0.000 0.640 103 A CB -1.158 17.927 19.000 0.143 0.000 0.811 103 A HN 0.797 nan 8.150 nan 0.000 0.451 104 A N -0.449 122.458 122.820 0.146 0.000 2.119 104 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 104 A C 1.458 179.115 177.584 0.121 0.000 1.153 104 A CA 1.215 53.331 52.037 0.132 0.000 0.692 104 A CB -0.561 18.503 19.000 0.106 0.000 0.799 104 A HN 0.708 nan 8.150 nan 0.000 0.458 105 N N -0.756 118.018 118.700 0.123 0.000 2.251 105 N HA 0.262 5.000 4.740 -0.003 0.000 0.217 105 N C -1.138 174.447 175.510 0.126 0.000 1.124 105 N CA -0.185 52.928 53.050 0.106 0.000 0.843 105 N CB 1.060 39.601 38.487 0.089 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.798 120.826 119.914 0.189 0.000 2.443 106 V HA 0.500 4.618 4.120 -0.003 0.000 0.293 106 V C 0.489 176.743 176.094 0.267 0.000 1.021 106 V CA -0.993 61.458 62.300 0.250 0.000 0.848 106 V CB 1.415 33.452 31.823 0.356 0.000 0.998 106 V HN 0.111 nan 8.190 nan 0.000 0.424 107 G N 3.071 111.981 108.800 0.184 0.000 2.420 107 G HA2 0.557 4.515 3.960 -0.003 0.000 0.284 107 G HA3 0.557 4.515 3.960 -0.003 0.000 0.284 107 G C -1.530 173.500 174.900 0.217 0.000 1.177 107 G CA -0.332 44.846 45.100 0.130 0.000 0.841 107 G HN 0.839 nan 8.290 nan 0.000 0.527 108 W N 2.093 123.307 121.300 -0.145 0.000 3.818 108 W HA 0.380 5.042 4.660 0.002 0.000 0.283 108 W C -0.088 176.325 176.519 -0.176 0.000 1.265 108 W CA -0.855 56.400 57.345 -0.150 0.000 1.226 108 W CB 0.457 29.777 29.460 -0.233 0.000 1.281 108 W HN 0.808 nan 8.180 nan 0.000 0.539 109 N N 5.158 123.353 118.700 -0.842 0.000 2.725 109 N HA -0.300 4.439 4.740 -0.003 0.000 0.251 109 N C 0.211 175.428 175.510 -0.488 0.000 1.031 109 N CA 1.438 53.922 53.050 -0.943 0.000 0.720 109 N CB -0.754 36.669 38.487 -1.773 0.000 0.930 109 N HN 0.787 nan 8.380 nan 0.000 0.543 110 N N -1.996 116.526 118.700 -0.296 0.000 2.965 110 N HA -0.168 4.570 4.740 -0.003 0.000 0.232 110 N C -0.259 175.164 175.510 -0.146 0.000 0.913 110 N CA 1.502 54.438 53.050 -0.188 0.000 0.981 110 N CB -1.175 37.201 38.487 -0.185 0.000 1.077 110 N HN 0.613 nan 8.380 nan 0.000 0.589 111 S N -1.798 113.808 115.700 -0.156 0.000 3.341 111 S HA 0.735 5.204 4.470 -0.003 0.000 0.326 111 S C -0.357 174.198 174.600 -0.076 0.000 1.178 111 S CA 0.466 58.606 58.200 -0.101 0.000 1.002 111 S CB 1.281 64.418 63.200 -0.105 0.000 1.385 111 S HN 0.381 nan 8.310 nan 0.000 0.710 112 T N -1.113 113.407 114.554 -0.058 0.000 2.724 112 T HA 0.635 4.983 4.350 -0.003 0.000 0.274 112 T C -0.249 174.381 174.700 -0.117 0.000 0.984 112 T CA -0.377 61.701 62.100 -0.037 0.000 1.024 112 T CB 0.249 69.158 68.868 0.069 0.000 1.320 112 T HN 0.322 nan 8.240 nan 0.000 0.555 113 F N 0.856 120.890 119.950 0.140 0.000 2.732 113 F HA 0.538 5.065 4.527 -0.000 0.000 0.303 113 F C 1.523 177.369 175.800 0.077 0.000 1.110 113 F CA -0.457 57.608 58.000 0.108 0.000 1.355 113 F CB -0.048 38.983 39.000 0.052 0.000 1.081 113 F HN 0.706 nan 8.300 nan 0.000 0.565 114 A N 0.968 123.904 122.820 0.192 0.000 2.621 114 A HA 0.538 4.857 4.320 -0.003 0.000 0.329 114 A C 0.507 178.158 177.584 0.112 0.000 1.458 114 A CA -0.198 51.928 52.037 0.147 0.000 1.052 114 A CB -0.435 18.651 19.000 0.143 0.000 1.142 114 A HN 0.461 nan 8.150 nan 0.000 0.523 115 L N 0.865 122.144 121.223 0.093 0.000 2.766 115 L HA 0.193 4.532 4.340 -0.003 0.000 0.242 115 L C 1.272 178.177 176.870 0.058 0.000 1.136 115 L CA 0.124 55.009 54.840 0.075 0.000 0.933 115 L CB 0.232 42.330 42.059 0.066 0.000 1.241 115 L HN 0.524 nan 8.230 nan 0.000 0.522 116 E N -0.969 119.213 120.200 -0.031 0.000 2.190 116 E HA 0.118 4.466 4.350 -0.003 0.000 0.191 116 E C 0.117 176.406 176.600 -0.519 0.000 0.978 116 E CA 0.763 56.993 56.400 -0.283 0.000 0.839 116 E CB 0.339 29.779 29.700 -0.433 0.000 0.787 116 E HN 0.287 nan 8.360 nan 0.000 0.473 117 H N -0.397 118.709 119.070 0.060 0.000 2.768 117 H HA 0.424 4.978 4.556 -0.003 0.000 0.371 117 H C -0.019 175.315 175.328 0.010 0.000 1.151 117 H CA -0.629 55.374 56.048 -0.075 0.000 1.165 117 H CB 1.523 31.258 29.762 -0.045 0.000 1.722 117 H HN 0.184 nan 8.280 nan 0.000 0.543 118 H N 0.000 119.153 119.070 0.138 0.000 2.539 118 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 118 H CA 0.000 56.094 56.048 0.076 0.000 1.023 118 H CB 0.000 29.789 29.762 0.045 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496