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 3l5p_1_C 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 0.000 177.344 177.300 0.074 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 2 M N 1.945 121.627 119.600 0.137 0.000 2.213 2 M HA 0.645 5.123 4.480 -0.004 0.000 0.286 2 M C -2.053 174.414 176.300 0.279 0.000 1.008 2 M CA -0.625 54.775 55.300 0.167 0.000 0.937 2 M CB 1.582 34.244 32.600 0.102 0.000 1.600 2 M HN 0.387 nan 8.290 nan 0.000 0.450 3 F N 6.876 126.864 119.950 0.064 0.000 2.467 3 F HA 0.671 5.196 4.527 -0.004 0.000 0.336 3 F C -1.572 174.267 175.800 0.065 0.000 1.123 3 F CA -0.994 57.034 58.000 0.048 0.000 0.964 3 F CB 1.030 40.020 39.000 -0.016 0.000 1.136 3 F HN 0.383 nan 8.300 nan 0.000 0.447 4 I N 7.234 127.498 120.570 -0.511 0.000 2.433 4 I HA 0.431 4.599 4.170 -0.004 0.000 0.292 4 I C -0.914 174.764 176.117 -0.731 0.000 1.001 4 I CA -0.969 60.053 61.300 -0.464 0.000 1.119 4 I CB 1.461 39.348 38.000 -0.188 0.000 1.289 4 I HN 0.244 nan 8.210 nan 0.000 0.438 5 V N 6.389 125.965 119.914 -0.563 0.000 2.444 5 V HA 0.421 4.538 4.120 -0.004 0.000 0.294 5 V C -0.059 175.901 176.094 -0.223 0.000 1.022 5 V CA -0.750 61.331 62.300 -0.365 0.000 0.850 5 V CB 1.837 33.544 31.823 -0.194 0.000 0.992 5 V HN 0.657 nan 8.190 nan 0.000 0.426 6 N N 2.599 121.208 118.700 -0.151 0.000 2.408 6 N HA 0.577 5.315 4.740 -0.004 0.000 0.280 6 N C -0.587 174.898 175.510 -0.041 0.000 1.002 6 N CA -0.177 52.813 53.050 -0.099 0.000 0.907 6 N CB 2.463 40.903 38.487 -0.078 0.000 1.161 6 N HN 0.678 nan 8.380 nan 0.000 0.488 7 T N 0.033 114.569 114.554 -0.030 0.000 2.868 7 T HA 0.196 4.544 4.350 -0.004 0.000 0.306 7 T C 0.298 174.990 174.700 -0.012 0.000 1.224 7 T CA -0.698 61.394 62.100 -0.014 0.000 1.012 7 T CB 0.821 69.681 68.868 -0.014 0.000 1.221 7 T HN 0.569 nan 8.240 nan 0.000 0.499 8 N N 1.932 120.626 118.700 -0.009 0.000 2.398 8 N HA 0.064 4.802 4.740 -0.004 0.000 0.188 8 N C 0.457 175.958 175.510 -0.017 0.000 1.122 8 N CA -0.015 53.030 53.050 -0.008 0.000 0.866 8 N CB -0.377 38.110 38.487 -0.001 0.000 0.970 8 N HN 0.320 nan 8.380 nan 0.000 0.462 9 V N 3.165 123.063 119.914 -0.026 0.000 2.763 9 V HA 0.100 4.218 4.120 -0.004 0.000 0.306 9 V C -1.771 174.305 176.094 -0.030 0.000 1.059 9 V CA -0.965 61.314 62.300 -0.036 0.000 1.138 9 V CB 0.534 32.325 31.823 -0.055 0.000 0.940 9 V HN 0.228 nan 8.190 nan 0.000 0.489 10 P HA 0.119 nan 4.420 nan 0.000 0.272 10 P C 0.341 177.627 177.300 -0.024 0.000 1.223 10 P CA -0.424 62.663 63.100 -0.022 0.000 0.784 10 P CB 0.777 32.465 31.700 -0.020 0.000 0.923 11 R N 3.529 124.022 120.500 -0.012 0.000 2.105 11 R HA -0.169 4.169 4.340 -0.004 0.000 0.239 11 R C 2.086 178.379 176.300 -0.013 0.000 1.135 11 R CA 2.350 58.447 56.100 -0.005 0.000 0.967 11 R CB -1.764 28.541 30.300 0.007 0.000 0.861 11 R HN 0.541 nan 8.270 nan 0.000 0.442 12 A N -0.820 121.991 122.820 -0.015 0.000 2.070 12 A HA -0.071 4.247 4.320 -0.004 0.000 0.220 12 A C 2.026 179.591 177.584 -0.032 0.000 1.159 12 A CA 1.757 53.784 52.037 -0.017 0.000 0.656 12 A CB -0.417 18.574 19.000 -0.014 0.000 0.800 12 A HN 0.403 nan 8.150 nan 0.000 0.453 13 S N -0.735 114.936 115.700 -0.047 0.000 2.562 13 S HA 0.120 4.587 4.470 -0.004 0.000 0.221 13 S C 0.461 174.989 174.600 -0.120 0.000 0.975 13 S CA -0.002 58.154 58.200 -0.074 0.000 0.918 13 S CB -0.043 63.112 63.200 -0.075 0.000 0.772 13 S HN 0.239 nan 8.310 nan 0.000 0.531 14 V N 5.436 125.284 119.914 -0.108 0.000 2.405 14 V HA 0.202 4.320 4.120 -0.004 0.000 0.264 14 V C -1.991 174.046 176.094 -0.094 0.000 1.048 14 V CA -1.951 60.253 62.300 -0.161 0.000 0.966 14 V CB 0.128 31.916 31.823 -0.058 0.000 1.015 14 V HN 0.205 nan 8.190 nan 0.000 0.477 15 P HA 0.145 nan 4.420 nan 0.000 0.271 15 P C -0.468 176.872 177.300 0.066 0.000 1.216 15 P CA -0.425 62.660 63.100 -0.026 0.000 0.776 15 P CB 0.664 32.344 31.700 -0.033 0.000 0.881 16 D N 1.218 121.652 120.400 0.058 0.000 2.488 16 D HA 0.220 4.857 4.640 -0.004 0.000 0.238 16 D C 1.652 178.014 176.300 0.104 0.000 1.138 16 D CA 1.597 55.643 54.000 0.076 0.000 0.873 16 D CB -0.044 40.786 40.800 0.049 0.000 1.183 16 D HN 0.719 nan 8.370 nan 0.000 0.458 17 G N 1.498 110.367 108.800 0.115 0.000 2.176 17 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.253 17 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.253 17 G C 0.820 175.819 174.900 0.165 0.000 0.979 17 G CA 0.233 45.399 45.100 0.111 0.000 0.641 17 G HN 0.464 nan 8.290 nan 0.000 0.530 18 F N 1.201 121.172 119.950 0.035 0.000 2.146 18 F HA 0.201 4.726 4.527 -0.004 0.000 0.298 18 F C 2.497 178.333 175.800 0.060 0.000 1.096 18 F CA 1.956 59.983 58.000 0.046 0.000 1.275 18 F CB -0.356 38.673 39.000 0.047 0.000 1.008 18 F HN 0.209 nan 8.300 nan 0.000 0.480 19 L N -0.995 120.239 121.223 0.017 0.000 2.083 19 L HA -0.221 4.117 4.340 -0.004 0.000 0.209 19 L C 2.511 179.340 176.870 -0.069 0.000 1.083 19 L CA 1.435 56.231 54.840 -0.073 0.000 0.752 19 L CB -0.995 41.080 42.059 0.026 0.000 0.899 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 S N -0.585 115.105 115.700 -0.015 0.000 2.383 20 S HA -0.220 4.248 4.470 -0.004 0.000 0.227 20 S C 1.880 176.461 174.600 -0.032 0.000 1.026 20 S CA 1.345 59.538 58.200 -0.012 0.000 0.981 20 S CB -0.106 63.103 63.200 0.014 0.000 0.818 20 S HN 0.428 nan 8.310 nan 0.000 0.472 21 E N 0.995 121.173 120.200 -0.036 0.000 2.072 21 E HA -0.095 4.252 4.350 -0.004 0.000 0.191 21 E C 1.956 178.493 176.600 -0.105 0.000 0.985 21 E CA 0.778 57.155 56.400 -0.039 0.000 0.801 21 E CB -0.142 29.572 29.700 0.023 0.000 0.750 21 E HN 0.411 nan 8.360 nan 0.000 0.452 22 L N 0.459 121.552 121.223 -0.217 0.000 2.046 22 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 22 L C 2.649 179.441 176.870 -0.130 0.000 1.077 22 L CA 1.611 56.316 54.840 -0.226 0.000 0.747 22 L CB -0.565 41.320 42.059 -0.290 0.000 0.896 22 L HN 0.228 nan 8.230 nan 0.000 0.432 23 T N -1.269 113.233 114.554 -0.086 0.000 2.708 23 T HA -0.253 4.095 4.350 -0.004 0.000 0.266 23 T C 1.878 176.551 174.700 -0.046 0.000 1.037 23 T CA 1.300 63.371 62.100 -0.048 0.000 1.146 23 T CB -0.175 68.677 68.868 -0.027 0.000 0.865 23 T HN 0.294 nan 8.240 nan 0.000 0.435 24 Q N 0.483 120.258 119.800 -0.042 0.000 2.079 24 Q HA -0.113 4.225 4.340 -0.004 0.000 0.200 24 Q C 2.328 178.308 176.000 -0.034 0.000 0.974 24 Q CA 1.281 57.067 55.803 -0.028 0.000 0.840 24 Q CB -0.159 28.568 28.738 -0.017 0.000 0.898 24 Q HN 0.450 nan 8.270 nan 0.000 0.430 25 Q N 0.188 119.958 119.800 -0.050 0.000 2.119 25 Q HA -0.051 4.287 4.340 -0.004 0.000 0.201 25 Q C 2.307 178.268 176.000 -0.065 0.000 0.972 25 Q CA 0.802 56.574 55.803 -0.051 0.000 0.847 25 Q CB -0.138 28.563 28.738 -0.063 0.000 0.903 25 Q HN 0.403 nan 8.270 nan 0.000 0.433 26 L N -0.114 121.048 121.223 -0.102 0.000 2.109 26 L HA -0.089 4.249 4.340 -0.004 0.000 0.207 26 L C 2.403 179.231 176.870 -0.070 0.000 1.086 26 L CA 0.802 55.565 54.840 -0.128 0.000 0.760 26 L CB -0.513 41.442 42.059 -0.172 0.000 0.910 26 L HN 0.099 nan 8.230 nan 0.000 0.437 27 A N -0.403 122.391 122.820 -0.043 0.000 1.902 27 A HA -0.297 4.021 4.320 -0.004 0.000 0.217 27 A C 2.241 179.821 177.584 -0.007 0.000 1.181 27 A CA 1.925 53.950 52.037 -0.019 0.000 0.623 27 A CB -0.566 18.428 19.000 -0.010 0.000 0.818 27 A HN 0.477 nan 8.150 nan 0.000 0.443 28 Q N -0.714 119.082 119.800 -0.006 0.000 2.084 28 Q HA -0.112 4.226 4.340 -0.004 0.000 0.202 28 Q C 2.166 178.181 176.000 0.025 0.000 0.978 28 Q CA 1.591 57.398 55.803 0.005 0.000 0.844 28 Q CB -0.314 28.425 28.738 0.002 0.000 0.898 28 Q HN 0.613 nan 8.270 nan 0.000 0.426 29 A N 0.027 122.872 122.820 0.042 0.000 1.929 29 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 29 A C 2.161 179.864 177.584 0.198 0.000 1.176 29 A CA 1.781 53.895 52.037 0.127 0.000 0.628 29 A CB -0.724 18.385 19.000 0.183 0.000 0.816 29 A HN 0.620 nan 8.150 nan 0.000 0.444 30 T N -4.899 109.723 114.554 0.114 0.000 3.057 30 T HA 0.382 4.730 4.350 -0.004 0.000 0.254 30 T C 1.515 176.245 174.700 0.049 0.000 1.094 30 T CA 1.169 63.334 62.100 0.109 0.000 1.088 30 T CB 0.080 68.945 68.868 -0.004 0.000 0.934 30 T HN 1.671 nan 8.240 nan 0.000 0.497 31 G N 1.743 110.558 108.800 0.025 0.000 2.179 31 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.260 31 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.260 31 G C 0.052 174.946 174.900 -0.011 0.000 0.977 31 G CA 0.156 45.259 45.100 0.005 0.000 0.641 31 G HN 0.628 nan 8.290 nan 0.000 0.533 32 K N 0.796 121.186 120.400 -0.017 0.000 2.144 32 K HA 0.445 4.762 4.320 -0.004 0.000 0.270 32 K C -2.478 174.127 176.600 0.009 0.000 1.005 32 K CA -1.872 54.398 56.287 -0.028 0.000 0.932 32 K CB 0.907 33.376 32.500 -0.052 0.000 1.021 32 K HN 0.037 nan 8.250 nan 0.000 0.462 33 P HA 0.065 nan 4.420 nan 0.000 0.268 33 P C -2.017 175.324 177.300 0.068 0.000 1.205 33 P CA -1.106 62.038 63.100 0.074 0.000 0.771 33 P CB 0.058 31.844 31.700 0.143 0.000 0.858 34 P HA -0.165 nan 4.420 nan 0.000 0.219 34 P C 1.175 178.465 177.300 -0.017 0.000 1.146 34 P CA 1.407 64.510 63.100 0.005 0.000 0.808 34 P CB -0.058 31.639 31.700 -0.004 0.000 0.779 35 Q N -2.328 117.444 119.800 -0.047 0.000 2.364 35 Q HA -0.119 4.219 4.340 -0.004 0.000 0.209 35 Q C 0.891 176.697 176.000 -0.322 0.000 0.977 35 Q CA 1.195 56.891 55.803 -0.178 0.000 0.885 35 Q CB -0.573 28.018 28.738 -0.246 0.000 0.941 35 Q HN 0.419 nan 8.270 nan 0.000 0.464 36 Y N -0.979 119.278 120.300 -0.071 0.000 2.507 36 Y HA 0.202 4.750 4.550 -0.005 0.000 0.254 36 Y C -0.041 175.806 175.900 -0.087 0.000 1.171 36 Y CA -0.560 57.468 58.100 -0.121 0.000 1.238 36 Y CB 0.897 39.235 38.460 -0.203 0.000 1.148 36 Y HN -0.034 nan 8.280 nan 0.000 0.525 37 I N 1.218 121.817 120.570 0.048 0.000 2.342 37 I HA 0.422 4.590 4.170 -0.004 0.000 0.291 37 I C 0.290 176.429 176.117 0.036 0.000 1.010 37 I CA -0.609 60.711 61.300 0.034 0.000 1.308 37 I CB 0.585 38.591 38.000 0.010 0.000 1.400 37 I HN -0.023 nan 8.210 nan 0.000 0.488 38 A N 7.203 130.058 122.820 0.059 0.000 2.342 38 A HA 0.802 5.119 4.320 -0.004 0.000 0.323 38 A C -0.452 177.190 177.584 0.097 0.000 1.125 38 A CA -0.501 51.575 52.037 0.065 0.000 0.785 38 A CB 1.677 20.717 19.000 0.067 0.000 1.221 38 A HN 0.585 nan 8.150 nan 0.000 0.463 39 V N 0.100 120.068 119.914 0.090 0.000 2.876 39 V HA 0.781 4.899 4.120 -0.004 0.000 0.312 39 V C -0.670 175.510 176.094 0.144 0.000 1.085 39 V CA -0.530 61.846 62.300 0.127 0.000 0.945 39 V CB 1.574 33.454 31.823 0.094 0.000 1.017 39 V HN 1.084 nan 8.190 nan 0.000 0.428 40 H N 1.841 120.903 119.070 -0.013 0.000 3.017 40 H HA 0.741 5.295 4.556 -0.004 0.000 0.340 40 H C -2.169 173.131 175.328 -0.046 0.000 1.014 40 H CA -0.565 55.468 56.048 -0.025 0.000 1.341 40 H CB 2.286 32.028 29.762 -0.034 0.000 1.739 40 H HN 0.718 nan 8.280 nan 0.000 0.506 41 V N 6.089 126.074 119.914 0.118 0.000 2.448 41 V HA 0.272 4.390 4.120 -0.004 0.000 0.295 41 V C -0.405 175.674 176.094 -0.025 0.000 1.025 41 V CA -0.727 61.581 62.300 0.014 0.000 0.859 41 V CB 1.695 33.627 31.823 0.181 0.000 0.988 41 V HN 0.527 nan 8.190 nan 0.000 0.431 42 V N 7.245 127.082 119.914 -0.128 0.000 2.305 42 V HA 0.394 4.512 4.120 -0.004 0.000 0.275 42 V C -2.188 173.882 176.094 -0.041 0.000 1.020 42 V CA -1.399 60.846 62.300 -0.092 0.000 0.811 42 V CB 1.429 33.142 31.823 -0.184 0.000 1.031 42 V HN 0.708 nan 8.190 nan 0.000 0.439 43 P HA 0.370 nan 4.420 nan 0.000 0.279 43 P C -0.206 177.091 177.300 -0.005 0.000 1.276 43 P CA -0.052 63.045 63.100 -0.006 0.000 0.801 43 P CB 0.797 32.498 31.700 0.002 0.000 1.127 44 D N -2.678 117.718 120.400 -0.007 0.000 2.945 44 D HA -0.110 4.528 4.640 -0.004 0.000 0.225 44 D C -0.116 176.183 176.300 -0.002 0.000 1.158 44 D CA 1.034 55.032 54.000 -0.004 0.000 0.805 44 D CB -0.784 40.017 40.800 0.001 0.000 1.098 44 D HN 0.389 nan 8.370 nan 0.000 0.426 45 Q N 0.026 119.824 119.800 -0.004 0.000 2.306 45 Q HA 0.390 4.728 4.340 -0.004 0.000 0.241 45 Q C 0.330 176.333 176.000 0.004 0.000 0.948 45 Q CA -0.601 55.201 55.803 -0.001 0.000 0.886 45 Q CB 1.212 29.946 28.738 -0.006 0.000 1.227 45 Q HN 0.242 nan 8.270 nan 0.000 0.457 46 L N 4.585 125.811 121.223 0.006 0.000 2.312 46 L HA 0.329 4.666 4.340 -0.004 0.000 0.287 46 L C -0.607 176.271 176.870 0.014 0.000 1.091 46 L CA 0.495 55.340 54.840 0.009 0.000 0.846 46 L CB -0.438 41.626 42.059 0.008 0.000 1.219 46 L HN 0.624 nan 8.230 nan 0.000 0.439 47 M N 3.613 123.225 119.600 0.020 0.000 2.622 47 M HA 0.966 5.443 4.480 -0.004 0.000 0.276 47 M C -1.339 174.985 176.300 0.040 0.000 1.265 47 M CA -0.803 54.516 55.300 0.030 0.000 0.850 47 M CB 1.997 34.621 32.600 0.040 0.000 1.720 47 M HN 0.360 nan 8.290 nan 0.000 0.465 48 A N 1.081 123.930 122.820 0.049 0.000 2.475 48 A HA 0.905 5.223 4.320 -0.004 0.000 0.301 48 A C -2.219 175.425 177.584 0.100 0.000 1.059 48 A CA -0.516 51.560 52.037 0.066 0.000 0.710 48 A CB 1.836 20.858 19.000 0.037 0.000 1.288 48 A HN 0.816 nan 8.150 nan 0.000 0.408 49 F N 1.490 121.416 119.950 -0.040 0.000 2.553 49 F HA 0.544 5.069 4.527 -0.004 0.000 0.335 49 F C 0.980 176.750 175.800 -0.050 0.000 1.148 49 F CA 0.321 58.279 58.000 -0.069 0.000 0.963 49 F CB 1.714 40.635 39.000 -0.131 0.000 1.217 49 F HN 1.483 nan 8.300 nan 0.000 0.441 50 G N 3.190 111.992 108.800 0.003 0.000 2.179 50 G HA2 0.026 3.983 3.960 -0.004 0.000 0.257 50 G HA3 0.026 3.983 3.960 -0.004 0.000 0.257 50 G C 1.120 176.053 174.900 0.056 0.000 1.010 50 G CA 0.671 45.808 45.100 0.062 0.000 0.736 50 G HN 2.197 nan 8.290 nan 0.000 0.513 51 G N -2.021 106.801 108.800 0.037 0.000 2.176 51 G HA2 0.054 4.012 3.960 -0.004 0.000 0.253 51 G HA3 0.054 4.012 3.960 -0.004 0.000 0.253 51 G C 0.521 175.445 174.900 0.040 0.000 0.979 51 G CA 1.429 46.547 45.100 0.030 0.000 0.641 51 G HN 2.236 nan 8.290 nan 0.000 0.530 52 S N -0.304 115.433 115.700 0.062 0.000 2.537 52 S HA 0.690 5.158 4.470 -0.004 0.000 0.301 52 S C 1.166 175.796 174.600 0.051 0.000 1.092 52 S CA 0.750 58.980 58.200 0.050 0.000 1.048 52 S CB 1.681 64.910 63.200 0.049 0.000 1.053 52 S HN 1.355 nan 8.310 nan 0.000 0.501 53 S N 2.242 117.959 115.700 0.028 0.000 2.575 53 S HA 0.315 4.783 4.470 -0.004 0.000 0.237 53 S C 0.128 174.732 174.600 0.006 0.000 0.975 53 S CA -0.548 57.665 58.200 0.021 0.000 0.960 53 S CB -0.351 62.858 63.200 0.014 0.000 0.822 53 S HN 0.783 nan 8.310 nan 0.000 0.472 54 E N 2.522 122.721 120.200 -0.002 0.000 2.425 54 E HA 0.185 4.533 4.350 -0.004 0.000 0.258 54 E C -2.539 174.039 176.600 -0.037 0.000 1.151 54 E CA -1.838 54.549 56.400 -0.023 0.000 0.958 54 E CB -0.058 29.623 29.700 -0.032 0.000 0.968 54 E HN 0.211 nan 8.360 nan 0.000 0.451 55 P HA -0.094 nan 4.420 nan 0.000 0.262 55 P C -0.801 176.442 177.300 -0.095 0.000 1.182 55 P CA 0.249 63.312 63.100 -0.060 0.000 0.761 55 P CB 0.183 31.845 31.700 -0.063 0.000 0.795 56 C N 1.216 120.470 119.300 -0.077 0.000 3.318 56 C HA 0.953 5.411 4.460 -0.004 0.000 0.322 56 C C -1.082 173.881 174.990 -0.045 0.000 1.398 56 C CA -1.053 57.895 59.018 -0.116 0.000 1.339 56 C CB 1.248 28.946 27.740 -0.070 0.000 1.668 56 C HN 0.654 nan 8.230 nan 0.000 0.462 57 A N 0.858 123.659 122.820 -0.033 0.000 2.520 57 A HA 0.838 5.155 4.320 -0.004 0.000 0.298 57 A C -1.511 176.121 177.584 0.080 0.000 1.051 57 A CA -0.491 51.558 52.037 0.021 0.000 0.690 57 A CB 1.040 20.054 19.000 0.022 0.000 1.281 57 A HN 1.078 nan 8.150 nan 0.000 0.402 58 L N 1.429 122.697 121.223 0.075 0.000 2.325 58 L HA 0.584 4.922 4.340 -0.004 0.000 0.281 58 L C -0.796 176.087 176.870 0.022 0.000 1.004 58 L CA -0.504 54.402 54.840 0.109 0.000 0.823 58 L CB 1.503 43.630 42.059 0.114 0.000 1.236 58 L HN 0.769 nan 8.230 nan 0.000 0.415 59 C N 0.930 120.245 119.300 0.025 0.000 2.848 59 C HA 0.819 5.277 4.460 -0.004 0.000 0.317 59 C C 0.065 175.021 174.990 -0.057 0.000 1.260 59 C CA -0.658 58.306 59.018 -0.090 0.000 1.656 59 C CB 2.168 29.883 27.740 -0.042 0.000 2.174 59 C HN 0.803 nan 8.230 nan 0.000 0.479 60 S N 0.637 116.285 115.700 -0.087 0.000 2.541 60 S HA 0.767 5.235 4.470 -0.004 0.000 0.280 60 S C -1.464 173.210 174.600 0.122 0.000 1.112 60 S CA -0.420 57.796 58.200 0.027 0.000 0.925 60 S CB 1.669 64.988 63.200 0.198 0.000 1.067 60 S HN 0.616 nan 8.310 nan 0.000 0.479 61 L N 3.329 124.587 121.223 0.058 0.000 2.372 61 L HA 0.594 4.932 4.340 -0.004 0.000 0.274 61 L C -1.587 175.370 176.870 0.144 0.000 0.988 61 L CA -0.142 54.818 54.840 0.200 0.000 0.833 61 L CB 0.835 42.978 42.059 0.141 0.000 1.236 61 L HN 0.722 nan 8.230 nan 0.000 0.410 62 H N 2.498 121.692 119.070 0.207 0.000 2.457 62 H HA 0.822 5.376 4.556 -0.003 0.000 0.335 62 H C -0.627 174.763 175.328 0.103 0.000 1.115 62 H CA -0.292 55.869 56.048 0.189 0.000 1.219 62 H CB 1.862 31.693 29.762 0.114 0.000 1.471 62 H HN 0.586 nan 8.280 nan 0.000 0.491 63 S N 2.088 117.904 115.700 0.194 0.000 2.537 63 S HA 0.416 4.884 4.470 -0.004 0.000 0.270 63 S C -1.052 173.578 174.600 0.051 0.000 1.142 63 S CA -0.810 57.437 58.200 0.077 0.000 0.870 63 S CB 0.752 63.977 63.200 0.041 0.000 1.112 63 S HN 0.559 nan 8.310 nan 0.000 0.466 64 I N 4.334 124.882 120.570 -0.037 0.000 2.278 64 I HA 0.487 4.655 4.170 -0.004 0.000 0.296 64 I C 1.086 177.174 176.117 -0.048 0.000 1.121 64 I CA 0.591 61.859 61.300 -0.054 0.000 1.267 64 I CB -0.271 37.634 38.000 -0.159 0.000 1.447 64 I HN 1.018 nan 8.210 nan 0.000 0.509 65 G N 5.558 114.357 108.800 -0.001 0.000 2.782 65 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.228 65 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.228 65 G C 0.242 175.158 174.900 0.027 0.000 1.372 65 G CA -0.699 44.402 45.100 0.002 0.000 0.862 65 G HN 0.592 nan 8.290 nan 0.000 0.547 66 K N -2.095 118.322 120.400 0.029 0.000 3.160 66 K HA -0.172 4.146 4.320 -0.004 0.000 0.280 66 K C 0.399 177.086 176.600 0.145 0.000 1.154 66 K CA 1.699 58.029 56.287 0.073 0.000 0.822 66 K CB -1.612 30.948 32.500 0.101 0.000 1.239 66 K HN 0.890 nan 8.250 nan 0.000 0.489 67 I N 0.143 120.762 120.570 0.082 0.000 2.465 67 I HA 0.697 4.864 4.170 -0.004 0.000 0.291 67 I C 0.931 177.037 176.117 -0.019 0.000 1.014 67 I CA -0.049 61.296 61.300 0.074 0.000 1.093 67 I CB 1.811 39.867 38.000 0.093 0.000 1.267 67 I HN 0.293 nan 8.210 nan 0.000 0.431 68 G N 3.010 111.754 108.800 -0.093 0.000 2.313 68 G HA2 0.371 4.329 3.960 -0.004 0.000 0.296 68 G HA3 0.371 4.329 3.960 -0.004 0.000 0.296 68 G C 0.366 175.170 174.900 -0.161 0.000 1.356 68 G CA -0.143 44.893 45.100 -0.106 0.000 0.833 68 G HN 0.735 nan 8.290 nan 0.000 0.552 69 G N 0.151 108.877 108.800 -0.123 0.000 2.628 69 G HA2 0.135 4.093 3.960 -0.004 0.000 0.217 69 G HA3 0.135 4.093 3.960 -0.004 0.000 0.217 69 G C 2.069 176.872 174.900 -0.161 0.000 1.240 69 G CA 2.997 48.022 45.100 -0.124 0.000 0.792 69 G HN 1.756 nan 8.290 nan 0.000 0.593 70 A N -0.116 122.611 122.820 -0.155 0.000 1.929 70 A HA 0.005 4.322 4.320 -0.004 0.000 0.216 70 A C 2.372 179.799 177.584 -0.262 0.000 1.176 70 A CA 1.874 53.810 52.037 -0.169 0.000 0.628 70 A CB -0.373 18.547 19.000 -0.133 0.000 0.816 70 A HN 0.505 nan 8.150 nan 0.000 0.444 71 Q N -0.236 119.365 119.800 -0.331 0.000 2.084 71 Q HA -0.164 4.173 4.340 -0.004 0.000 0.202 71 Q C 1.702 177.198 176.000 -0.840 0.000 0.978 71 Q CA 1.463 56.915 55.803 -0.586 0.000 0.844 71 Q CB -0.235 28.195 28.738 -0.514 0.000 0.898 71 Q HN 0.602 nan 8.270 nan 0.000 0.426 72 N N 0.564 118.915 118.700 -0.581 0.000 2.244 72 N HA -0.090 4.648 4.740 -0.004 0.000 0.183 72 N C 1.509 176.790 175.510 -0.380 0.000 1.016 72 N CA 0.946 53.603 53.050 -0.654 0.000 0.866 72 N CB -0.112 37.944 38.487 -0.718 0.000 0.980 72 N HN 0.190 nan 8.380 nan 0.000 0.430 73 R N 0.009 120.353 120.500 -0.260 0.000 2.081 73 R HA -0.010 4.327 4.340 -0.004 0.000 0.235 73 R C 2.233 178.463 176.300 -0.116 0.000 1.131 73 R CA 1.151 57.173 56.100 -0.130 0.000 0.960 73 R CB -0.377 29.859 30.300 -0.108 0.000 0.856 73 R HN 0.140 nan 8.270 nan 0.000 0.436 74 S N -0.146 115.424 115.700 -0.217 0.000 2.368 74 S HA -0.140 4.328 4.470 -0.004 0.000 0.224 74 S C 1.732 176.293 174.600 -0.064 0.000 1.029 74 S CA 1.038 59.131 58.200 -0.178 0.000 0.988 74 S CB -0.177 62.854 63.200 -0.282 0.000 0.838 74 S HN 0.280 nan 8.310 nan 0.000 0.462 75 Y N 2.046 122.304 120.300 -0.071 0.000 2.224 75 Y HA -0.010 4.538 4.550 -0.003 0.000 0.289 75 Y C 3.033 178.977 175.900 0.074 0.000 1.146 75 Y CA 0.870 58.964 58.100 -0.010 0.000 1.182 75 Y CB -1.188 37.284 38.460 0.020 0.000 0.983 75 Y HN 0.241 nan 8.280 nan 0.000 0.524 76 S N -0.335 115.518 115.700 0.256 0.000 2.368 76 S HA -0.178 4.290 4.470 -0.004 0.000 0.224 76 S C 2.066 176.749 174.600 0.137 0.000 1.029 76 S CA 1.304 59.649 58.200 0.243 0.000 0.988 76 S CB -0.190 63.142 63.200 0.219 0.000 0.838 76 S HN 0.416 nan 8.310 nan 0.000 0.462 77 K N 0.849 121.300 120.400 0.084 0.000 2.057 77 K HA -0.094 4.224 4.320 -0.004 0.000 0.207 77 K C 2.177 178.811 176.600 0.056 0.000 1.049 77 K CA 1.126 57.446 56.287 0.054 0.000 0.931 77 K CB -0.275 32.239 32.500 0.023 0.000 0.714 77 K HN 0.236 nan 8.250 nan 0.000 0.440 78 L N 1.365 122.625 121.223 0.063 0.000 2.017 78 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 78 L C 1.933 178.827 176.870 0.040 0.000 1.073 78 L CA 1.622 56.490 54.840 0.048 0.000 0.745 78 L CB -0.332 41.760 42.059 0.055 0.000 0.894 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 L N -1.711 119.539 121.223 0.045 0.000 2.131 79 L HA -0.183 4.155 4.340 -0.004 0.000 0.206 79 L C 2.585 179.519 176.870 0.106 0.000 1.087 79 L CA 0.933 55.790 54.840 0.027 0.000 0.767 79 L CB -0.708 41.340 42.059 -0.018 0.000 0.917 79 L HN 0.357 nan 8.230 nan 0.000 0.441 80 C N 0.219 119.583 119.300 0.106 0.000 2.425 80 C HA -0.096 4.361 4.460 -0.004 0.000 0.277 80 C C 2.913 177.946 174.990 0.071 0.000 1.280 80 C CA 0.918 59.990 59.018 0.090 0.000 1.744 80 C CB -1.474 26.311 27.740 0.074 0.000 1.989 80 C HN 0.704 nan 8.230 nan 0.000 0.491 81 G N 0.325 109.163 108.800 0.063 0.000 2.421 81 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.216 81 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.216 81 G C 1.557 176.500 174.900 0.072 0.000 1.171 81 G CA 0.671 45.803 45.100 0.053 0.000 0.775 81 G HN 0.519 nan 8.290 nan 0.000 0.543 82 L N -0.102 121.181 121.223 0.100 0.000 2.056 82 L HA 0.027 4.365 4.340 -0.004 0.000 0.207 82 L C 2.888 179.882 176.870 0.206 0.000 1.078 82 L CA 0.515 55.453 54.840 0.164 0.000 0.749 82 L CB -0.301 41.864 42.059 0.178 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.775 120.560 121.223 0.187 0.000 2.093 83 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 83 L C 2.809 179.707 176.870 0.046 0.000 1.085 83 L CA 1.005 55.934 54.840 0.149 0.000 0.755 83 L CB -0.694 41.452 42.059 0.145 0.000 0.904 83 L HN 0.238 nan 8.230 nan 0.000 0.435 84 A N -0.143 122.699 122.820 0.038 0.000 1.872 84 A HA -0.224 4.094 4.320 -0.004 0.000 0.214 84 A C 2.281 179.863 177.584 -0.002 0.000 1.187 84 A CA 1.633 53.672 52.037 0.004 0.000 0.614 84 A CB -0.407 18.596 19.000 0.005 0.000 0.826 84 A HN 0.443 nan 8.150 nan 0.000 0.442 85 E N -0.862 119.349 120.200 0.019 0.000 2.072 85 E HA -0.176 4.172 4.350 -0.004 0.000 0.190 85 E C 2.115 178.709 176.600 -0.011 0.000 0.982 85 E CA 0.841 57.249 56.400 0.012 0.000 0.803 85 E CB 0.013 29.734 29.700 0.036 0.000 0.755 85 E HN 0.339 nan 8.360 nan 0.000 0.453 86 R N -0.202 120.286 120.500 -0.020 0.000 2.128 86 R HA 0.134 4.472 4.340 -0.004 0.000 0.211 86 R C 2.130 178.293 176.300 -0.227 0.000 1.067 86 R CA 0.564 56.593 56.100 -0.119 0.000 1.010 86 R CB -0.071 30.142 30.300 -0.144 0.000 0.922 86 R HN 0.288 nan 8.270 nan 0.000 0.457 87 L N 0.032 121.136 121.223 -0.199 0.000 2.766 87 L HA 0.308 4.645 4.340 -0.004 0.000 0.242 87 L C 0.041 176.847 176.870 -0.105 0.000 1.136 87 L CA -0.133 54.592 54.840 -0.191 0.000 0.933 87 L CB 0.227 42.169 42.059 -0.194 0.000 1.241 87 L HN 0.067 nan 8.230 nan 0.000 0.522 88 R N 0.618 121.073 120.500 -0.075 0.000 3.531 88 R HA -0.140 4.198 4.340 -0.004 0.000 0.280 88 R C -0.381 175.885 176.300 -0.058 0.000 1.130 88 R CA 0.473 56.539 56.100 -0.057 0.000 0.757 88 R CB -2.169 28.098 30.300 -0.056 0.000 1.218 88 R HN 0.294 nan 8.270 nan 0.000 0.454 89 I N 0.446 120.983 120.570 -0.056 0.000 2.331 89 I HA 0.113 4.280 4.170 -0.004 0.000 0.292 89 I C 1.060 177.132 176.117 -0.074 0.000 0.998 89 I CA -0.336 60.922 61.300 -0.070 0.000 1.267 89 I CB 1.776 39.738 38.000 -0.063 0.000 1.386 89 I HN 0.042 nan 8.210 nan 0.000 0.476 90 S N 7.162 122.800 115.700 -0.102 0.000 2.549 90 S HA 0.158 4.625 4.470 -0.004 0.000 0.283 90 S C -1.474 173.051 174.600 -0.125 0.000 1.320 90 S CA -0.992 57.146 58.200 -0.103 0.000 1.058 90 S CB 0.843 63.972 63.200 -0.119 0.000 0.882 90 S HN 0.373 nan 8.310 nan 0.000 0.498 91 P HA -0.097 nan 4.420 nan 0.000 0.219 91 P C 0.589 177.825 177.300 -0.107 0.000 1.146 91 P CA 1.000 64.064 63.100 -0.061 0.000 0.808 91 P CB -0.055 31.636 31.700 -0.015 0.000 0.779 92 D N -1.457 118.859 120.400 -0.140 0.000 2.336 92 D HA -0.071 4.567 4.640 -0.004 0.000 0.229 92 D C 0.916 176.940 176.300 -0.460 0.000 1.061 92 D CA 0.337 54.235 54.000 -0.171 0.000 0.875 92 D CB -0.534 40.212 40.800 -0.090 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N -0.029 120.093 120.500 -0.630 0.000 2.700 93 R HA 0.331 4.669 4.340 -0.004 0.000 0.399 93 R C -0.877 174.831 176.300 -0.986 0.000 1.115 93 R CA -0.260 55.050 56.100 -1.316 0.000 1.058 93 R CB 1.476 31.283 30.300 -0.822 0.000 1.389 93 R HN -0.012 nan 8.270 nan 0.000 0.582 94 V N 1.334 120.931 119.914 -0.529 0.000 2.540 94 V HA 0.381 4.499 4.120 -0.004 0.000 0.302 94 V C -1.028 175.114 176.094 0.081 0.000 1.035 94 V CA -0.873 61.341 62.300 -0.143 0.000 0.873 94 V CB 1.820 33.630 31.823 -0.021 0.000 0.992 94 V HN 0.087 nan 8.190 nan 0.000 0.428 95 Y N 4.417 124.853 120.300 0.227 0.000 2.377 95 Y HA 0.676 5.224 4.550 -0.004 0.000 0.339 95 Y C 0.076 176.016 175.900 0.067 0.000 1.011 95 Y CA -1.665 56.537 58.100 0.170 0.000 1.093 95 Y CB 1.815 40.375 38.460 0.166 0.000 1.201 95 Y HN 0.427 nan 8.280 nan 0.000 0.455 96 I N 4.078 124.753 120.570 0.175 0.000 2.410 96 I HA 0.294 4.462 4.170 -0.004 0.000 0.286 96 I C -0.696 175.249 176.117 -0.286 0.000 1.009 96 I CA -0.796 60.457 61.300 -0.077 0.000 1.111 96 I CB 1.218 39.124 38.000 -0.158 0.000 1.262 96 I HN 0.478 nan 8.210 nan 0.000 0.443 97 N N 5.833 124.359 118.700 -0.290 0.000 2.444 97 N HA 0.306 5.044 4.740 -0.004 0.000 0.271 97 N C -1.146 173.963 175.510 -0.668 0.000 1.069 97 N CA -0.168 52.634 53.050 -0.412 0.000 0.965 97 N CB 1.010 39.332 38.487 -0.274 0.000 1.092 97 N HN 0.335 nan 8.380 nan 0.000 0.476 98 Y N 1.689 121.734 120.300 -0.425 0.000 2.342 98 Y HA 0.346 4.893 4.550 -0.004 0.000 0.334 98 Y C -0.434 175.109 175.900 -0.595 0.000 1.067 98 Y CA -0.481 57.419 58.100 -0.333 0.000 1.128 98 Y CB 0.942 39.335 38.460 -0.111 0.000 1.200 98 Y HN 0.370 nan 8.280 nan 0.000 0.464 99 Y N 1.246 121.533 120.300 -0.023 0.000 2.329 99 Y HA 0.217 4.765 4.550 -0.002 0.000 0.328 99 Y C -0.591 175.335 175.900 0.043 0.000 0.992 99 Y CA -1.455 56.615 58.100 -0.050 0.000 1.151 99 Y CB 1.411 39.729 38.460 -0.236 0.000 1.150 99 Y HN 0.499 nan 8.280 nan 0.000 0.450 100 D N 4.424 124.932 120.400 0.180 0.000 2.411 100 D HA 0.199 4.837 4.640 -0.004 0.000 0.225 100 D C -0.545 175.840 176.300 0.143 0.000 1.156 100 D CA -0.143 53.938 54.000 0.134 0.000 0.874 100 D CB 0.565 41.415 40.800 0.083 0.000 1.034 100 D HN 0.315 nan 8.370 nan 0.000 0.502 101 M N 2.583 122.269 119.600 0.144 0.000 2.216 101 M HA 0.207 4.685 4.480 -0.004 0.000 0.356 101 M C 0.371 176.722 176.300 0.085 0.000 1.205 101 M CA -0.665 54.715 55.300 0.132 0.000 1.122 101 M CB 0.475 33.162 32.600 0.145 0.000 1.571 101 M HN 0.273 nan 8.290 nan 0.000 0.464 102 N N 0.870 119.621 118.700 0.084 0.000 2.530 102 N HA 0.325 5.063 4.740 -0.004 0.000 0.273 102 N C 0.932 176.494 175.510 0.086 0.000 1.173 102 N CA 0.175 53.267 53.050 0.070 0.000 0.967 102 N CB 1.139 39.666 38.487 0.065 0.000 1.109 102 N HN 0.716 nan 8.380 nan 0.000 0.453 103 A N 3.289 126.158 122.820 0.081 0.000 1.986 103 A HA -0.157 4.161 4.320 -0.004 0.000 0.220 103 A C 1.997 179.685 177.584 0.174 0.000 1.171 103 A CA 1.953 54.072 52.037 0.136 0.000 0.640 103 A CB -1.146 17.924 19.000 0.117 0.000 0.811 103 A HN 0.791 nan 8.150 nan 0.000 0.451 104 A N -0.466 122.424 122.820 0.117 0.000 2.119 104 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 104 A C 1.464 179.104 177.584 0.093 0.000 1.153 104 A CA 1.233 53.328 52.037 0.097 0.000 0.692 104 A CB -0.589 18.454 19.000 0.071 0.000 0.799 104 A HN 0.713 nan 8.150 nan 0.000 0.458 105 N N -0.793 117.968 118.700 0.102 0.000 2.251 105 N HA 0.254 4.991 4.740 -0.004 0.000 0.217 105 N C -1.117 174.459 175.510 0.109 0.000 1.124 105 N CA -0.180 52.924 53.050 0.089 0.000 0.843 105 N CB 1.054 39.587 38.487 0.077 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.893 120.907 119.914 0.167 0.000 2.376 106 V HA 0.480 4.597 4.120 -0.004 0.000 0.287 106 V C 0.504 176.720 176.094 0.204 0.000 1.015 106 V CA -0.986 61.448 62.300 0.223 0.000 0.834 106 V CB 1.337 33.375 31.823 0.359 0.000 1.001 106 V HN 0.111 nan 8.190 nan 0.000 0.428 107 G N 3.159 112.038 108.800 0.132 0.000 2.420 107 G HA2 0.532 4.490 3.960 -0.004 0.000 0.284 107 G HA3 0.532 4.490 3.960 -0.004 0.000 0.284 107 G C -1.461 173.526 174.900 0.145 0.000 1.177 107 G CA -0.305 44.840 45.100 0.075 0.000 0.841 107 G HN 0.847 nan 8.290 nan 0.000 0.527 108 W N 2.139 123.315 121.300 -0.205 0.000 3.818 108 W HA 0.384 5.043 4.660 -0.002 0.000 0.283 108 W C -0.107 176.297 176.519 -0.193 0.000 1.265 108 W CA -0.824 56.404 57.345 -0.195 0.000 1.226 108 W CB 0.502 29.770 29.460 -0.321 0.000 1.281 108 W HN 0.810 nan 8.180 nan 0.000 0.539 109 N N 5.228 123.368 118.700 -0.934 0.000 2.714 109 N HA -0.297 4.441 4.740 -0.004 0.000 0.253 109 N C 0.192 175.406 175.510 -0.492 0.000 1.024 109 N CA 1.408 53.868 53.050 -0.983 0.000 0.726 109 N CB -0.743 36.665 38.487 -1.799 0.000 0.908 109 N HN 0.795 nan 8.380 nan 0.000 0.542 110 N N -1.924 116.595 118.700 -0.303 0.000 2.936 110 N HA -0.176 4.562 4.740 -0.004 0.000 0.236 110 N C -0.265 175.164 175.510 -0.136 0.000 0.930 110 N CA 1.537 54.477 53.050 -0.183 0.000 0.966 110 N CB -1.155 37.231 38.487 -0.169 0.000 1.090 110 N HN 0.617 nan 8.380 nan 0.000 0.592 111 S N -1.821 113.789 115.700 -0.151 0.000 3.341 111 S HA 0.744 5.212 4.470 -0.004 0.000 0.326 111 S C -0.307 174.242 174.600 -0.085 0.000 1.178 111 S CA 0.388 58.533 58.200 -0.092 0.000 1.002 111 S CB 1.363 64.515 63.200 -0.080 0.000 1.385 111 S HN 0.366 nan 8.310 nan 0.000 0.710 112 T N -1.072 113.441 114.554 -0.068 0.000 2.762 112 T HA 0.632 4.979 4.350 -0.004 0.000 0.272 112 T C -0.209 174.404 174.700 -0.146 0.000 0.982 112 T CA -0.379 61.675 62.100 -0.075 0.000 1.013 112 T CB 0.265 69.150 68.868 0.029 0.000 1.309 112 T HN 0.318 nan 8.240 nan 0.000 0.572 113 F N 0.842 120.859 119.950 0.112 0.000 2.773 113 F HA 0.523 5.049 4.527 -0.002 0.000 0.304 113 F C 1.534 177.353 175.800 0.032 0.000 1.129 113 F CA -0.482 57.559 58.000 0.069 0.000 1.378 113 F CB -0.186 38.818 39.000 0.006 0.000 1.095 113 F HN 0.713 nan 8.300 nan 0.000 0.565 114 A N 0.934 123.840 122.820 0.143 0.000 2.621 114 A HA 0.543 4.861 4.320 -0.004 0.000 0.329 114 A C 0.495 178.086 177.584 0.012 0.000 1.458 114 A CA -0.214 51.869 52.037 0.077 0.000 1.052 114 A CB -0.406 18.635 19.000 0.069 0.000 1.142 114 A HN 0.446 nan 8.150 nan 0.000 0.523 115 L N 0.922 122.140 121.223 -0.008 0.000 2.808 115 L HA 0.212 4.549 4.340 -0.004 0.000 0.246 115 L C 1.110 177.892 176.870 -0.146 0.000 1.153 115 L CA 0.159 54.974 54.840 -0.042 0.000 0.956 115 L CB 0.249 42.321 42.059 0.022 0.000 1.270 115 L HN 0.553 nan 8.230 nan 0.000 0.528 116 E N -1.280 118.776 120.200 -0.240 0.000 2.364 116 E HA 0.162 4.510 4.350 -0.004 0.000 0.196 116 E C 0.054 176.191 176.600 -0.773 0.000 0.990 116 E CA 0.551 56.676 56.400 -0.459 0.000 0.886 116 E CB 0.468 29.862 29.700 -0.509 0.000 0.866 116 E HN 0.262 nan 8.360 nan 0.000 0.493 117 H N -0.997 117.881 119.070 -0.321 0.000 2.946 117 H HA 0.451 5.005 4.556 -0.005 0.000 0.365 117 H C -0.228 174.730 175.328 -0.617 0.000 1.197 117 H CA -0.585 55.261 56.048 -0.337 0.000 1.131 117 H CB 1.414 31.098 29.762 -0.130 0.000 1.849 117 H HN 0.029 nan 8.280 nan 0.000 0.555 118 H N 0.000 119.164 119.070 0.157 0.000 2.539 118 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 118 H CA 0.000 56.099 56.048 0.084 0.000 1.023 118 H CB 0.000 29.794 29.762 0.054 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496