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 3l5s_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 0.000 177.343 177.300 0.071 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 2 M N 1.434 121.116 119.600 0.136 0.000 2.263 2 M HA 0.550 5.027 4.480 -0.005 0.000 0.295 2 M C -1.462 175.002 176.300 0.272 0.000 1.028 2 M CA -0.449 54.953 55.300 0.170 0.000 0.921 2 M CB 2.457 35.132 32.600 0.125 0.000 1.601 2 M HN 0.348 nan 8.290 nan 0.000 0.440 3 F N 5.126 125.113 119.950 0.060 0.000 2.449 3 F HA 0.682 5.206 4.527 -0.005 0.000 0.342 3 F C -1.485 174.352 175.800 0.061 0.000 1.127 3 F CA -1.095 56.930 58.000 0.041 0.000 0.975 3 F CB 0.942 39.929 39.000 -0.021 0.000 1.146 3 F HN 0.370 nan 8.300 nan 0.000 0.444 4 I N 7.186 127.441 120.570 -0.526 0.000 2.433 4 I HA 0.440 4.608 4.170 -0.005 0.000 0.292 4 I C -0.849 174.819 176.117 -0.748 0.000 1.001 4 I CA -1.004 60.010 61.300 -0.476 0.000 1.119 4 I CB 1.454 39.329 38.000 -0.209 0.000 1.289 4 I HN 0.248 nan 8.210 nan 0.000 0.438 5 V N 6.322 125.899 119.914 -0.562 0.000 2.444 5 V HA 0.431 4.549 4.120 -0.005 0.000 0.294 5 V C -0.083 175.879 176.094 -0.220 0.000 1.022 5 V CA -0.778 61.306 62.300 -0.361 0.000 0.850 5 V CB 1.797 33.516 31.823 -0.174 0.000 0.992 5 V HN 0.654 nan 8.190 nan 0.000 0.426 6 N N 2.592 121.202 118.700 -0.150 0.000 2.392 6 N HA 0.591 5.328 4.740 -0.005 0.000 0.283 6 N C -0.580 174.908 175.510 -0.037 0.000 1.003 6 N CA -0.193 52.799 53.050 -0.097 0.000 0.892 6 N CB 2.485 40.925 38.487 -0.078 0.000 1.193 6 N HN 0.686 nan 8.380 nan 0.000 0.487 7 T N 0.049 114.587 114.554 -0.026 0.000 2.868 7 T HA 0.193 4.540 4.350 -0.005 0.000 0.306 7 T C 0.233 174.928 174.700 -0.008 0.000 1.224 7 T CA -0.685 61.409 62.100 -0.009 0.000 1.012 7 T CB 0.825 69.687 68.868 -0.010 0.000 1.221 7 T HN 0.572 nan 8.240 nan 0.000 0.499 8 N N 1.842 120.539 118.700 -0.005 0.000 2.336 8 N HA 0.067 4.804 4.740 -0.005 0.000 0.189 8 N C 0.463 175.964 175.510 -0.014 0.000 1.113 8 N CA -0.007 53.040 53.050 -0.005 0.000 0.858 8 N CB -0.372 38.117 38.487 0.003 0.000 0.970 8 N HN 0.322 nan 8.380 nan 0.000 0.471 9 V N 3.258 123.158 119.914 -0.024 0.000 2.694 9 V HA 0.090 4.207 4.120 -0.005 0.000 0.306 9 V C -1.756 174.321 176.094 -0.028 0.000 1.054 9 V CA -0.923 61.356 62.300 -0.034 0.000 1.161 9 V CB 0.470 32.261 31.823 -0.054 0.000 0.916 9 V HN 0.231 nan 8.190 nan 0.000 0.490 10 P HA 0.118 nan 4.420 nan 0.000 0.272 10 P C 0.377 177.664 177.300 -0.021 0.000 1.223 10 P CA -0.439 62.649 63.100 -0.019 0.000 0.784 10 P CB 0.784 32.473 31.700 -0.018 0.000 0.923 11 R N 3.335 123.830 120.500 -0.009 0.000 2.103 11 R HA -0.173 4.165 4.340 -0.005 0.000 0.242 11 R C 2.058 178.353 176.300 -0.009 0.000 1.142 11 R CA 2.415 58.514 56.100 -0.002 0.000 0.960 11 R CB -1.770 28.535 30.300 0.009 0.000 0.858 11 R HN 0.537 nan 8.270 nan 0.000 0.439 12 A N -0.871 121.942 122.820 -0.012 0.000 2.121 12 A HA -0.030 4.287 4.320 -0.005 0.000 0.218 12 A C 1.933 179.500 177.584 -0.029 0.000 1.154 12 A CA 1.593 53.622 52.037 -0.014 0.000 0.679 12 A CB -0.316 18.677 19.000 -0.011 0.000 0.795 12 A HN 0.404 nan 8.150 nan 0.000 0.458 13 S N -0.703 114.971 115.700 -0.043 0.000 2.558 13 S HA 0.127 4.595 4.470 -0.005 0.000 0.217 13 S C 0.446 174.978 174.600 -0.113 0.000 0.975 13 S CA -0.076 58.083 58.200 -0.069 0.000 0.912 13 S CB 0.062 63.220 63.200 -0.070 0.000 0.776 13 S HN 0.229 nan 8.310 nan 0.000 0.526 14 V N 5.551 125.405 119.914 -0.099 0.000 2.405 14 V HA 0.198 4.315 4.120 -0.005 0.000 0.264 14 V C -2.013 174.034 176.094 -0.078 0.000 1.048 14 V CA -1.913 60.301 62.300 -0.143 0.000 0.966 14 V CB 0.039 31.836 31.823 -0.043 0.000 1.015 14 V HN 0.207 nan 8.190 nan 0.000 0.477 15 P HA 0.150 nan 4.420 nan 0.000 0.271 15 P C -0.535 176.809 177.300 0.073 0.000 1.218 15 P CA -0.442 62.650 63.100 -0.014 0.000 0.780 15 P CB 0.658 32.346 31.700 -0.021 0.000 0.901 16 D N 1.065 121.502 120.400 0.062 0.000 2.488 16 D HA 0.253 4.890 4.640 -0.005 0.000 0.238 16 D C 1.659 178.022 176.300 0.104 0.000 1.138 16 D CA 1.432 55.479 54.000 0.079 0.000 0.873 16 D CB -0.120 40.710 40.800 0.051 0.000 1.183 16 D HN 0.714 nan 8.370 nan 0.000 0.458 17 G N 1.337 110.206 108.800 0.115 0.000 2.175 17 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.244 17 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.244 17 G C 0.834 175.834 174.900 0.166 0.000 0.982 17 G CA 0.203 45.369 45.100 0.111 0.000 0.641 17 G HN 0.456 nan 8.290 nan 0.000 0.527 18 F N 1.253 121.225 119.950 0.037 0.000 2.134 18 F HA 0.190 4.714 4.527 -0.005 0.000 0.299 18 F C 2.508 178.345 175.800 0.062 0.000 1.097 18 F CA 1.968 59.997 58.000 0.048 0.000 1.264 18 F CB -0.353 38.677 39.000 0.050 0.000 1.001 18 F HN 0.219 nan 8.300 nan 0.000 0.479 19 L N -0.974 120.266 121.223 0.029 0.000 2.046 19 L HA -0.224 4.114 4.340 -0.005 0.000 0.208 19 L C 2.469 179.303 176.870 -0.060 0.000 1.077 19 L CA 1.468 56.275 54.840 -0.054 0.000 0.747 19 L CB -0.956 41.125 42.059 0.036 0.000 0.896 19 L HN 0.042 nan 8.230 nan 0.000 0.432 20 S N -0.632 115.061 115.700 -0.013 0.000 2.383 20 S HA -0.208 4.259 4.470 -0.005 0.000 0.227 20 S C 1.859 176.440 174.600 -0.032 0.000 1.026 20 S CA 1.257 59.451 58.200 -0.010 0.000 0.981 20 S CB -0.109 63.100 63.200 0.015 0.000 0.818 20 S HN 0.431 nan 8.310 nan 0.000 0.472 21 E N 1.182 121.360 120.200 -0.038 0.000 2.072 21 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 21 E C 1.939 178.471 176.600 -0.113 0.000 0.985 21 E CA 0.776 57.150 56.400 -0.043 0.000 0.801 21 E CB -0.155 29.556 29.700 0.018 0.000 0.750 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 L N 0.460 121.545 121.223 -0.230 0.000 2.046 22 L HA -0.177 4.161 4.340 -0.005 0.000 0.208 22 L C 2.647 179.435 176.870 -0.138 0.000 1.077 22 L CA 1.583 56.277 54.840 -0.243 0.000 0.747 22 L CB -0.552 41.322 42.059 -0.309 0.000 0.896 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 T N -1.224 113.276 114.554 -0.090 0.000 2.708 23 T HA -0.258 4.089 4.350 -0.005 0.000 0.266 23 T C 1.871 176.543 174.700 -0.047 0.000 1.037 23 T CA 1.320 63.390 62.100 -0.049 0.000 1.146 23 T CB -0.196 68.656 68.868 -0.025 0.000 0.865 23 T HN 0.288 nan 8.240 nan 0.000 0.435 24 Q N 0.610 120.385 119.800 -0.042 0.000 2.050 24 Q HA -0.145 4.193 4.340 -0.005 0.000 0.202 24 Q C 2.341 178.319 176.000 -0.037 0.000 0.980 24 Q CA 1.447 57.233 55.803 -0.029 0.000 0.840 24 Q CB -0.234 28.494 28.738 -0.018 0.000 0.898 24 Q HN 0.452 nan 8.270 nan 0.000 0.424 25 Q N 0.152 119.920 119.800 -0.054 0.000 2.124 25 Q HA -0.060 4.278 4.340 -0.005 0.000 0.202 25 Q C 2.325 178.283 176.000 -0.070 0.000 0.977 25 Q CA 0.842 56.612 55.803 -0.055 0.000 0.850 25 Q CB -0.183 28.514 28.738 -0.069 0.000 0.901 25 Q HN 0.411 nan 8.270 nan 0.000 0.429 26 L N -0.161 120.998 121.223 -0.107 0.000 2.109 26 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 26 L C 2.421 179.247 176.870 -0.074 0.000 1.086 26 L CA 0.822 55.584 54.840 -0.131 0.000 0.760 26 L CB -0.550 41.408 42.059 -0.168 0.000 0.910 26 L HN 0.098 nan 8.230 nan 0.000 0.437 27 A N -0.315 122.477 122.820 -0.047 0.000 1.883 27 A HA -0.306 4.011 4.320 -0.005 0.000 0.217 27 A C 2.251 179.827 177.584 -0.012 0.000 1.186 27 A CA 2.041 54.064 52.037 -0.023 0.000 0.624 27 A CB -0.609 18.384 19.000 -0.012 0.000 0.822 27 A HN 0.499 nan 8.150 nan 0.000 0.444 28 Q N -0.680 119.114 119.800 -0.010 0.000 2.079 28 Q HA -0.091 4.246 4.340 -0.005 0.000 0.200 28 Q C 2.156 178.169 176.000 0.020 0.000 0.974 28 Q CA 1.553 57.357 55.803 0.002 0.000 0.840 28 Q CB -0.330 28.407 28.738 -0.001 0.000 0.898 28 Q HN 0.593 nan 8.270 nan 0.000 0.430 29 A N 0.241 123.082 122.820 0.035 0.000 1.898 29 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 29 A C 2.183 179.874 177.584 0.178 0.000 1.181 29 A CA 1.891 54.000 52.037 0.120 0.000 0.620 29 A CB -0.805 18.299 19.000 0.173 0.000 0.819 29 A HN 0.635 nan 8.150 nan 0.000 0.442 30 T N -4.934 109.675 114.554 0.091 0.000 3.057 30 T HA 0.390 4.737 4.350 -0.005 0.000 0.254 30 T C 1.504 176.224 174.700 0.033 0.000 1.094 30 T CA 1.135 63.286 62.100 0.084 0.000 1.088 30 T CB 0.125 68.980 68.868 -0.020 0.000 0.934 30 T HN 1.685 nan 8.240 nan 0.000 0.497 31 G N 1.803 110.610 108.800 0.013 0.000 2.184 31 G HA2 -0.238 3.720 3.960 -0.005 0.000 0.264 31 G HA3 -0.238 3.720 3.960 -0.005 0.000 0.264 31 G C 0.080 174.965 174.900 -0.025 0.000 0.975 31 G CA 0.193 45.290 45.100 -0.006 0.000 0.642 31 G HN 0.624 nan 8.290 nan 0.000 0.536 32 K N 1.114 121.493 120.400 -0.035 0.000 2.154 32 K HA 0.435 4.752 4.320 -0.005 0.000 0.264 32 K C -2.264 174.329 176.600 -0.012 0.000 1.008 32 K CA -1.749 54.504 56.287 -0.055 0.000 0.937 32 K CB 1.085 33.535 32.500 -0.083 0.000 1.002 32 K HN 0.162 nan 8.250 nan 0.000 0.469 33 P HA 0.120 nan 4.420 nan 0.000 0.271 33 P C -2.200 175.150 177.300 0.083 0.000 1.216 33 P CA -1.386 61.757 63.100 0.072 0.000 0.776 33 P CB 0.170 31.952 31.700 0.138 0.000 0.881 34 P HA -0.153 nan 4.420 nan 0.000 0.218 34 P C 1.465 178.770 177.300 0.008 0.000 1.148 34 P CA 1.529 64.641 63.100 0.020 0.000 0.822 34 P CB -0.058 31.647 31.700 0.007 0.000 0.784 35 Q N -2.056 117.738 119.800 -0.009 0.000 2.297 35 Q HA -0.153 4.184 4.340 -0.005 0.000 0.208 35 Q C 1.113 176.963 176.000 -0.249 0.000 0.981 35 Q CA 1.348 57.078 55.803 -0.123 0.000 0.876 35 Q CB -0.748 27.883 28.738 -0.177 0.000 0.921 35 Q HN 0.441 nan 8.270 nan 0.000 0.446 36 Y N -0.932 119.320 120.300 -0.080 0.000 2.458 36 Y HA 0.166 4.712 4.550 -0.005 0.000 0.256 36 Y C 0.063 175.903 175.900 -0.100 0.000 1.159 36 Y CA -0.517 57.498 58.100 -0.142 0.000 1.261 36 Y CB 0.811 39.132 38.460 -0.232 0.000 1.119 36 Y HN -0.017 nan 8.280 nan 0.000 0.524 37 I N 1.215 121.815 120.570 0.049 0.000 2.371 37 I HA 0.375 4.542 4.170 -0.005 0.000 0.290 37 I C 0.312 176.451 176.117 0.036 0.000 1.028 37 I CA -0.627 60.694 61.300 0.034 0.000 1.345 37 I CB 0.484 38.492 38.000 0.014 0.000 1.407 37 I HN -0.037 nan 8.210 nan 0.000 0.501 38 A N 7.001 129.856 122.820 0.057 0.000 2.342 38 A HA 0.801 5.118 4.320 -0.005 0.000 0.323 38 A C -0.687 176.955 177.584 0.097 0.000 1.125 38 A CA -0.474 51.602 52.037 0.064 0.000 0.785 38 A CB 1.523 20.562 19.000 0.066 0.000 1.221 38 A HN 0.442 nan 8.150 nan 0.000 0.463 39 V N 2.386 122.355 119.914 0.092 0.000 2.789 39 V HA 0.538 4.655 4.120 -0.005 0.000 0.311 39 V C -0.613 175.569 176.094 0.146 0.000 1.073 39 V CA -0.448 61.928 62.300 0.127 0.000 0.921 39 V CB 1.980 33.858 31.823 0.091 0.000 1.009 39 V HN 1.021 nan 8.190 nan 0.000 0.426 40 H N 2.364 121.428 119.070 -0.009 0.000 3.017 40 H HA 0.699 5.252 4.556 -0.005 0.000 0.340 40 H C -2.141 173.160 175.328 -0.045 0.000 1.014 40 H CA -0.458 55.577 56.048 -0.022 0.000 1.341 40 H CB 2.092 31.835 29.762 -0.032 0.000 1.739 40 H HN 0.467 nan 8.280 nan 0.000 0.506 41 V N 6.086 126.076 119.914 0.127 0.000 2.487 41 V HA 0.282 4.399 4.120 -0.005 0.000 0.298 41 V C -0.447 175.641 176.094 -0.010 0.000 1.028 41 V CA -0.718 61.595 62.300 0.022 0.000 0.860 41 V CB 1.742 33.674 31.823 0.181 0.000 0.991 41 V HN 0.529 nan 8.190 nan 0.000 0.427 42 V N 7.343 127.190 119.914 -0.111 0.000 2.325 42 V HA 0.400 4.517 4.120 -0.005 0.000 0.280 42 V C -2.176 173.898 176.094 -0.033 0.000 1.016 42 V CA -1.383 60.872 62.300 -0.074 0.000 0.818 42 V CB 1.522 33.251 31.823 -0.158 0.000 1.019 42 V HN 0.710 nan 8.190 nan 0.000 0.434 43 P HA 0.351 nan 4.420 nan 0.000 0.282 43 P C -0.215 177.083 177.300 -0.002 0.000 1.287 43 P CA -0.050 63.048 63.100 -0.002 0.000 0.792 43 P CB 0.762 32.465 31.700 0.004 0.000 1.163 44 D N -2.753 117.644 120.400 -0.005 0.000 2.945 44 D HA -0.114 4.523 4.640 -0.005 0.000 0.225 44 D C -0.110 176.190 176.300 0.000 0.000 1.158 44 D CA 1.031 55.030 54.000 -0.002 0.000 0.805 44 D CB -0.793 40.008 40.800 0.002 0.000 1.098 44 D HN 0.394 nan 8.370 nan 0.000 0.426 45 Q N 0.062 119.861 119.800 -0.002 0.000 2.299 45 Q HA 0.363 4.701 4.340 -0.005 0.000 0.246 45 Q C 0.346 176.350 176.000 0.006 0.000 0.935 45 Q CA -0.603 55.200 55.803 0.001 0.000 0.887 45 Q CB 1.204 29.941 28.738 -0.003 0.000 1.223 45 Q HN 0.231 nan 8.270 nan 0.000 0.439 46 L N 3.725 124.953 121.223 0.008 0.000 2.312 46 L HA 0.306 4.643 4.340 -0.005 0.000 0.287 46 L C -0.849 176.030 176.870 0.016 0.000 1.091 46 L CA 0.744 55.590 54.840 0.011 0.000 0.846 46 L CB -0.310 41.755 42.059 0.009 0.000 1.219 46 L HN 0.562 nan 8.230 nan 0.000 0.439 47 M N 4.008 123.621 119.600 0.023 0.000 2.593 47 M HA 0.832 5.309 4.480 -0.005 0.000 0.290 47 M C -0.748 175.579 176.300 0.045 0.000 1.244 47 M CA -0.660 54.661 55.300 0.036 0.000 0.857 47 M CB 2.305 34.934 32.600 0.047 0.000 1.738 47 M HN 0.498 nan 8.290 nan 0.000 0.461 48 A N 1.292 124.146 122.820 0.056 0.000 2.475 48 A HA 0.890 5.208 4.320 -0.005 0.000 0.301 48 A C -2.165 175.486 177.584 0.112 0.000 1.059 48 A CA -0.476 51.605 52.037 0.073 0.000 0.710 48 A CB 1.487 20.512 19.000 0.043 0.000 1.288 48 A HN 0.726 nan 8.150 nan 0.000 0.408 49 F N 1.647 121.583 119.950 -0.024 0.000 2.499 49 F HA 0.546 5.071 4.527 -0.005 0.000 0.333 49 F C 1.044 176.826 175.800 -0.030 0.000 1.138 49 F CA 0.342 58.316 58.000 -0.043 0.000 0.945 49 F CB 1.784 40.723 39.000 -0.100 0.000 1.181 49 F HN 1.432 nan 8.300 nan 0.000 0.435 50 G N 3.359 112.170 108.800 0.019 0.000 2.258 50 G HA2 0.007 3.964 3.960 -0.005 0.000 0.274 50 G HA3 0.007 3.964 3.960 -0.005 0.000 0.274 50 G C 1.112 176.054 174.900 0.069 0.000 1.021 50 G CA 0.698 45.843 45.100 0.076 0.000 0.798 50 G HN 2.199 nan 8.290 nan 0.000 0.507 51 G N -2.094 106.735 108.800 0.047 0.000 2.176 51 G HA2 0.035 3.993 3.960 -0.005 0.000 0.253 51 G HA3 0.035 3.993 3.960 -0.005 0.000 0.253 51 G C 0.514 175.442 174.900 0.046 0.000 0.979 51 G CA 1.382 46.505 45.100 0.038 0.000 0.641 51 G HN 2.209 nan 8.290 nan 0.000 0.530 52 S N -0.197 115.546 115.700 0.071 0.000 2.509 52 S HA 0.667 5.134 4.470 -0.005 0.000 0.297 52 S C 1.144 175.778 174.600 0.057 0.000 1.118 52 S CA 0.720 58.953 58.200 0.055 0.000 1.074 52 S CB 1.584 64.815 63.200 0.052 0.000 1.038 52 S HN 1.331 nan 8.310 nan 0.000 0.498 53 S N 2.619 118.339 115.700 0.033 0.000 2.583 53 S HA 0.287 4.755 4.470 -0.005 0.000 0.239 53 S C 0.180 174.786 174.600 0.011 0.000 0.966 53 S CA -0.568 57.649 58.200 0.027 0.000 0.973 53 S CB -0.184 63.027 63.200 0.018 0.000 0.794 53 S HN 0.691 nan 8.310 nan 0.000 0.463 54 E N 2.987 123.189 120.200 0.003 0.000 2.425 54 E HA 0.237 4.584 4.350 -0.005 0.000 0.258 54 E C -2.544 174.036 176.600 -0.032 0.000 1.151 54 E CA -2.047 54.341 56.400 -0.019 0.000 0.958 54 E CB -0.295 29.385 29.700 -0.032 0.000 0.968 54 E HN 0.191 nan 8.360 nan 0.000 0.451 55 P HA -0.061 nan 4.420 nan 0.000 0.262 55 P C -0.518 176.728 177.300 -0.089 0.000 1.182 55 P CA 0.330 63.396 63.100 -0.057 0.000 0.761 55 P CB 0.257 31.920 31.700 -0.062 0.000 0.795 56 C N 1.328 120.589 119.300 -0.066 0.000 3.332 56 C HA 0.954 5.411 4.460 -0.005 0.000 0.329 56 C C -1.123 173.851 174.990 -0.026 0.000 1.434 56 C CA -1.056 57.906 59.018 -0.093 0.000 1.314 56 C CB 1.240 28.962 27.740 -0.030 0.000 1.664 56 C HN 0.650 nan 8.230 nan 0.000 0.457 57 A N 0.842 123.657 122.820 -0.007 0.000 2.520 57 A HA 0.825 5.143 4.320 -0.005 0.000 0.298 57 A C -1.542 176.096 177.584 0.090 0.000 1.051 57 A CA -0.463 51.594 52.037 0.034 0.000 0.690 57 A CB 1.025 20.043 19.000 0.031 0.000 1.281 57 A HN 1.080 nan 8.150 nan 0.000 0.402 58 L N 1.504 122.775 121.223 0.079 0.000 2.325 58 L HA 0.577 4.914 4.340 -0.005 0.000 0.281 58 L C -0.770 176.112 176.870 0.021 0.000 1.004 58 L CA -0.511 54.394 54.840 0.108 0.000 0.823 58 L CB 1.527 43.653 42.059 0.112 0.000 1.236 58 L HN 0.776 nan 8.230 nan 0.000 0.415 59 C N 0.909 120.223 119.300 0.023 0.000 2.848 59 C HA 0.808 5.266 4.460 -0.005 0.000 0.317 59 C C 0.066 175.019 174.990 -0.061 0.000 1.260 59 C CA -0.675 58.288 59.018 -0.091 0.000 1.656 59 C CB 2.115 29.835 27.740 -0.033 0.000 2.174 59 C HN 0.794 nan 8.230 nan 0.000 0.479 60 S N 0.768 116.410 115.700 -0.098 0.000 2.541 60 S HA 0.741 5.208 4.470 -0.005 0.000 0.280 60 S C -1.381 173.281 174.600 0.102 0.000 1.112 60 S CA -0.412 57.801 58.200 0.022 0.000 0.925 60 S CB 1.607 64.914 63.200 0.178 0.000 1.067 60 S HN 0.601 nan 8.310 nan 0.000 0.479 61 L N 3.456 124.708 121.223 0.049 0.000 2.343 61 L HA 0.577 4.914 4.340 -0.005 0.000 0.278 61 L C -1.560 175.375 176.870 0.109 0.000 0.996 61 L CA -0.184 54.764 54.840 0.179 0.000 0.831 61 L CB 0.764 42.907 42.059 0.139 0.000 1.232 61 L HN 0.723 nan 8.230 nan 0.000 0.413 62 H N 2.565 121.759 119.070 0.206 0.000 2.476 62 H HA 0.775 5.328 4.556 -0.004 0.000 0.328 62 H C -0.659 174.730 175.328 0.102 0.000 1.073 62 H CA -0.220 55.938 56.048 0.184 0.000 1.229 62 H CB 1.776 31.594 29.762 0.093 0.000 1.432 62 H HN 0.573 nan 8.280 nan 0.000 0.477 63 S N 2.520 118.334 115.700 0.189 0.000 2.541 63 S HA 0.435 4.902 4.470 -0.005 0.000 0.271 63 S C -0.854 173.779 174.600 0.056 0.000 1.133 63 S CA -0.803 57.444 58.200 0.078 0.000 0.876 63 S CB 0.747 63.970 63.200 0.040 0.000 1.105 63 S HN 0.558 nan 8.310 nan 0.000 0.470 64 I N 4.440 124.992 120.570 -0.029 0.000 2.294 64 I HA 0.458 4.625 4.170 -0.005 0.000 0.295 64 I C 1.127 177.219 176.117 -0.042 0.000 1.098 64 I CA 0.457 61.730 61.300 -0.045 0.000 1.277 64 I CB -0.307 37.605 38.000 -0.147 0.000 1.434 64 I HN 1.001 nan 8.210 nan 0.000 0.498 65 G N 5.815 114.617 108.800 0.004 0.000 2.796 65 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.226 65 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.226 65 G C 0.321 175.237 174.900 0.027 0.000 1.381 65 G CA -0.539 44.564 45.100 0.006 0.000 0.867 65 G HN 0.640 nan 8.290 nan 0.000 0.552 66 K N -2.265 118.153 120.400 0.029 0.000 3.281 66 K HA -0.169 4.148 4.320 -0.005 0.000 0.295 66 K C 0.418 177.101 176.600 0.138 0.000 1.233 66 K CA 1.691 58.021 56.287 0.071 0.000 0.866 66 K CB -1.668 30.888 32.500 0.093 0.000 1.265 66 K HN 0.884 nan 8.250 nan 0.000 0.482 67 I N 0.338 120.958 120.570 0.082 0.000 2.433 67 I HA 0.681 4.848 4.170 -0.005 0.000 0.292 67 I C 0.935 177.044 176.117 -0.015 0.000 1.001 67 I CA -0.081 61.264 61.300 0.076 0.000 1.119 67 I CB 1.736 39.794 38.000 0.096 0.000 1.289 67 I HN 0.273 nan 8.210 nan 0.000 0.438 68 G N 3.027 111.774 108.800 -0.089 0.000 2.322 68 G HA2 0.387 4.344 3.960 -0.005 0.000 0.295 68 G HA3 0.387 4.344 3.960 -0.005 0.000 0.295 68 G C 0.403 175.208 174.900 -0.159 0.000 1.369 68 G CA -0.113 44.925 45.100 -0.103 0.000 0.821 68 G HN 0.697 nan 8.290 nan 0.000 0.536 69 G N 0.097 108.824 108.800 -0.121 0.000 2.514 69 G HA2 0.119 4.077 3.960 -0.005 0.000 0.217 69 G HA3 0.119 4.077 3.960 -0.005 0.000 0.217 69 G C 2.030 176.833 174.900 -0.162 0.000 1.198 69 G CA 2.786 47.812 45.100 -0.124 0.000 0.780 69 G HN 1.666 nan 8.290 nan 0.000 0.565 70 A N 0.025 122.750 122.820 -0.159 0.000 1.897 70 A HA 0.005 4.323 4.320 -0.005 0.000 0.215 70 A C 2.368 179.788 177.584 -0.274 0.000 1.181 70 A CA 1.862 53.794 52.037 -0.174 0.000 0.620 70 A CB -0.386 18.532 19.000 -0.137 0.000 0.821 70 A HN 0.475 nan 8.150 nan 0.000 0.443 71 Q N -0.209 119.384 119.800 -0.345 0.000 2.124 71 Q HA -0.155 4.183 4.340 -0.005 0.000 0.202 71 Q C 1.722 177.172 176.000 -0.916 0.000 0.977 71 Q CA 1.462 56.895 55.803 -0.617 0.000 0.850 71 Q CB -0.204 28.221 28.738 -0.521 0.000 0.901 71 Q HN 0.609 nan 8.270 nan 0.000 0.429 72 N N 0.536 118.864 118.700 -0.620 0.000 2.216 72 N HA -0.079 4.658 4.740 -0.005 0.000 0.183 72 N C 1.491 176.753 175.510 -0.414 0.000 1.017 72 N CA 0.942 53.569 53.050 -0.705 0.000 0.861 72 N CB -0.122 37.917 38.487 -0.746 0.000 0.986 72 N HN 0.174 nan 8.380 nan 0.000 0.428 73 R N 0.096 120.431 120.500 -0.274 0.000 2.105 73 R HA -0.031 4.307 4.340 -0.005 0.000 0.239 73 R C 2.215 178.441 176.300 -0.123 0.000 1.135 73 R CA 1.206 57.224 56.100 -0.136 0.000 0.967 73 R CB -0.360 29.874 30.300 -0.111 0.000 0.861 73 R HN 0.156 nan 8.270 nan 0.000 0.442 74 S N -0.229 115.334 115.700 -0.229 0.000 2.368 74 S HA -0.124 4.343 4.470 -0.005 0.000 0.224 74 S C 1.713 176.264 174.600 -0.081 0.000 1.029 74 S CA 0.913 59.000 58.200 -0.189 0.000 0.988 74 S CB -0.154 62.874 63.200 -0.285 0.000 0.838 74 S HN 0.276 nan 8.310 nan 0.000 0.462 75 Y N 2.132 122.390 120.300 -0.070 0.000 2.165 75 Y HA -0.018 4.529 4.550 -0.004 0.000 0.286 75 Y C 3.046 178.990 175.900 0.074 0.000 1.155 75 Y CA 0.914 59.010 58.100 -0.007 0.000 1.164 75 Y CB -1.216 37.266 38.460 0.035 0.000 0.978 75 Y HN 0.240 nan 8.280 nan 0.000 0.513 76 S N -0.277 115.582 115.700 0.265 0.000 2.382 76 S HA -0.193 4.275 4.470 -0.005 0.000 0.228 76 S C 2.063 176.746 174.600 0.138 0.000 1.027 76 S CA 1.383 59.732 58.200 0.249 0.000 0.991 76 S CB -0.211 63.127 63.200 0.230 0.000 0.823 76 S HN 0.435 nan 8.310 nan 0.000 0.469 77 K N 0.874 121.325 120.400 0.084 0.000 2.057 77 K HA -0.088 4.229 4.320 -0.005 0.000 0.207 77 K C 2.184 178.817 176.600 0.055 0.000 1.049 77 K CA 1.115 57.433 56.287 0.053 0.000 0.931 77 K CB -0.271 32.242 32.500 0.021 0.000 0.714 77 K HN 0.249 nan 8.250 nan 0.000 0.440 78 L N 1.417 122.677 121.223 0.062 0.000 2.017 78 L HA -0.126 4.211 4.340 -0.005 0.000 0.208 78 L C 1.941 178.834 176.870 0.038 0.000 1.073 78 L CA 1.604 56.472 54.840 0.047 0.000 0.745 78 L CB -0.327 41.765 42.059 0.055 0.000 0.894 78 L HN 0.217 nan 8.230 nan 0.000 0.432 79 L N -1.744 119.505 121.223 0.044 0.000 2.131 79 L HA -0.171 4.166 4.340 -0.005 0.000 0.206 79 L C 2.580 179.513 176.870 0.106 0.000 1.087 79 L CA 0.905 55.759 54.840 0.025 0.000 0.767 79 L CB -0.729 41.315 42.059 -0.025 0.000 0.917 79 L HN 0.340 nan 8.230 nan 0.000 0.441 80 C N 0.280 119.644 119.300 0.106 0.000 2.425 80 C HA -0.096 4.362 4.460 -0.005 0.000 0.277 80 C C 2.911 177.943 174.990 0.070 0.000 1.280 80 C CA 0.917 59.988 59.018 0.089 0.000 1.744 80 C CB -1.493 26.290 27.740 0.072 0.000 1.989 80 C HN 0.704 nan 8.230 nan 0.000 0.491 81 G N 0.275 109.113 108.800 0.063 0.000 2.418 81 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.217 81 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.217 81 G C 1.566 176.510 174.900 0.073 0.000 1.158 81 G CA 0.629 45.761 45.100 0.053 0.000 0.771 81 G HN 0.522 nan 8.290 nan 0.000 0.545 82 L N -0.157 121.128 121.223 0.103 0.000 2.056 82 L HA 0.057 4.395 4.340 -0.005 0.000 0.207 82 L C 2.894 179.891 176.870 0.213 0.000 1.078 82 L CA 0.451 55.395 54.840 0.173 0.000 0.749 82 L CB -0.310 41.866 42.059 0.194 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.636 120.704 121.223 0.196 0.000 2.093 83 L HA -0.174 4.164 4.340 -0.005 0.000 0.208 83 L C 2.842 179.736 176.870 0.039 0.000 1.085 83 L CA 1.054 55.983 54.840 0.148 0.000 0.755 83 L CB -0.719 41.429 42.059 0.148 0.000 0.904 83 L HN 0.237 nan 8.230 nan 0.000 0.435 84 A N -0.113 122.728 122.820 0.035 0.000 1.873 84 A HA -0.244 4.073 4.320 -0.005 0.000 0.215 84 A C 2.289 179.869 177.584 -0.006 0.000 1.186 84 A CA 1.793 53.830 52.037 0.001 0.000 0.616 84 A CB -0.477 18.524 19.000 0.003 0.000 0.823 84 A HN 0.449 nan 8.150 nan 0.000 0.442 85 E N -0.975 119.234 120.200 0.016 0.000 2.072 85 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 85 E C 2.142 178.733 176.600 -0.015 0.000 0.985 85 E CA 0.852 57.258 56.400 0.010 0.000 0.801 85 E CB 0.021 29.741 29.700 0.034 0.000 0.750 85 E HN 0.340 nan 8.360 nan 0.000 0.452 86 R N -0.218 120.264 120.500 -0.030 0.000 2.128 86 R HA 0.128 4.465 4.340 -0.005 0.000 0.211 86 R C 2.148 178.305 176.300 -0.237 0.000 1.067 86 R CA 0.565 56.584 56.100 -0.136 0.000 1.010 86 R CB -0.108 30.072 30.300 -0.200 0.000 0.922 86 R HN 0.284 nan 8.270 nan 0.000 0.457 87 L N 0.048 121.141 121.223 -0.216 0.000 2.664 87 L HA 0.302 4.639 4.340 -0.005 0.000 0.233 87 L C 0.027 176.831 176.870 -0.110 0.000 1.113 87 L CA -0.123 54.597 54.840 -0.200 0.000 0.896 87 L CB 0.207 42.142 42.059 -0.206 0.000 1.163 87 L HN 0.070 nan 8.230 nan 0.000 0.497 88 R N 0.594 121.046 120.500 -0.080 0.000 3.531 88 R HA -0.137 4.200 4.340 -0.005 0.000 0.280 88 R C -0.410 175.854 176.300 -0.060 0.000 1.130 88 R CA 0.467 56.532 56.100 -0.059 0.000 0.757 88 R CB -2.214 28.052 30.300 -0.057 0.000 1.218 88 R HN 0.294 nan 8.270 nan 0.000 0.454 89 I N 0.417 120.952 120.570 -0.058 0.000 2.336 89 I HA 0.124 4.292 4.170 -0.005 0.000 0.292 89 I C 1.018 177.089 176.117 -0.076 0.000 0.991 89 I CA -0.408 60.849 61.300 -0.071 0.000 1.227 89 I CB 1.804 39.767 38.000 -0.062 0.000 1.366 89 I HN 0.044 nan 8.210 nan 0.000 0.466 90 S N 7.185 122.821 115.700 -0.106 0.000 2.549 90 S HA 0.171 4.638 4.470 -0.005 0.000 0.283 90 S C -1.484 173.035 174.600 -0.136 0.000 1.320 90 S CA -1.018 57.116 58.200 -0.110 0.000 1.058 90 S CB 0.852 63.976 63.200 -0.127 0.000 0.882 90 S HN 0.372 nan 8.310 nan 0.000 0.498 91 P HA -0.094 nan 4.420 nan 0.000 0.219 91 P C 0.517 177.746 177.300 -0.119 0.000 1.146 91 P CA 0.979 64.036 63.100 -0.070 0.000 0.808 91 P CB -0.054 31.631 31.700 -0.023 0.000 0.779 92 D N -1.597 118.707 120.400 -0.160 0.000 2.319 92 D HA -0.050 4.587 4.640 -0.005 0.000 0.230 92 D C 0.853 176.845 176.300 -0.513 0.000 1.094 92 D CA 0.249 54.130 54.000 -0.199 0.000 0.856 92 D CB -0.491 40.242 40.800 -0.113 0.000 0.915 92 D HN 0.156 nan 8.370 nan 0.000 0.517 93 R N 0.026 120.124 120.500 -0.670 0.000 2.700 93 R HA 0.335 4.672 4.340 -0.005 0.000 0.399 93 R C -0.954 174.814 176.300 -0.887 0.000 1.115 93 R CA -0.261 55.027 56.100 -1.353 0.000 1.058 93 R CB 1.493 31.274 30.300 -0.866 0.000 1.389 93 R HN -0.020 nan 8.270 nan 0.000 0.582 94 V N 1.205 120.826 119.914 -0.489 0.000 2.588 94 V HA 0.404 4.521 4.120 -0.005 0.000 0.304 94 V C -1.043 175.071 176.094 0.033 0.000 1.042 94 V CA -0.910 61.312 62.300 -0.130 0.000 0.877 94 V CB 1.882 33.693 31.823 -0.020 0.000 0.996 94 V HN 0.088 nan 8.190 nan 0.000 0.425 95 Y N 4.223 124.657 120.300 0.223 0.000 2.377 95 Y HA 0.702 5.250 4.550 -0.005 0.000 0.339 95 Y C 0.049 175.986 175.900 0.061 0.000 1.011 95 Y CA -1.616 56.577 58.100 0.155 0.000 1.093 95 Y CB 1.870 40.415 38.460 0.142 0.000 1.201 95 Y HN 0.430 nan 8.280 nan 0.000 0.455 96 I N 3.845 124.519 120.570 0.174 0.000 2.439 96 I HA 0.297 4.464 4.170 -0.005 0.000 0.285 96 I C -0.799 175.144 176.117 -0.291 0.000 1.021 96 I CA -0.823 60.431 61.300 -0.077 0.000 1.091 96 I CB 1.341 39.250 38.000 -0.152 0.000 1.242 96 I HN 0.484 nan 8.210 nan 0.000 0.439 97 N N 5.733 124.261 118.700 -0.287 0.000 2.419 97 N HA 0.314 5.051 4.740 -0.005 0.000 0.264 97 N C -1.163 173.971 175.510 -0.627 0.000 1.031 97 N CA -0.209 52.605 53.050 -0.394 0.000 0.951 97 N CB 0.992 39.328 38.487 -0.252 0.000 1.101 97 N HN 0.330 nan 8.380 nan 0.000 0.488 98 Y N 1.774 121.850 120.300 -0.373 0.000 2.323 98 Y HA 0.326 4.873 4.550 -0.005 0.000 0.331 98 Y C -0.401 175.169 175.900 -0.549 0.000 1.092 98 Y CA -0.423 57.502 58.100 -0.291 0.000 1.150 98 Y CB 0.850 39.256 38.460 -0.089 0.000 1.200 98 Y HN 0.371 nan 8.280 nan 0.000 0.472 99 Y N 1.308 121.595 120.300 -0.022 0.000 2.326 99 Y HA 0.216 4.764 4.550 -0.003 0.000 0.329 99 Y C -0.519 175.412 175.900 0.052 0.000 0.973 99 Y CA -1.439 56.639 58.100 -0.038 0.000 1.162 99 Y CB 1.360 39.701 38.460 -0.198 0.000 1.147 99 Y HN 0.500 nan 8.280 nan 0.000 0.456 100 D N 4.385 124.898 120.400 0.187 0.000 2.365 100 D HA 0.187 4.824 4.640 -0.005 0.000 0.237 100 D C -0.517 175.876 176.300 0.156 0.000 1.190 100 D CA -0.109 53.977 54.000 0.143 0.000 0.867 100 D CB 0.562 41.416 40.800 0.090 0.000 1.050 100 D HN 0.306 nan 8.370 nan 0.000 0.491 101 M N 2.700 122.393 119.600 0.156 0.000 2.249 101 M HA 0.191 4.668 4.480 -0.005 0.000 0.351 101 M C 0.579 176.937 176.300 0.098 0.000 1.180 101 M CA -0.496 54.891 55.300 0.145 0.000 1.127 101 M CB 0.727 33.420 32.600 0.155 0.000 1.546 101 M HN 0.315 nan 8.290 nan 0.000 0.461 102 N N 1.144 119.902 118.700 0.097 0.000 2.530 102 N HA 0.196 4.933 4.740 -0.005 0.000 0.273 102 N C 0.628 176.199 175.510 0.103 0.000 1.173 102 N CA 0.195 53.295 53.050 0.084 0.000 0.967 102 N CB 1.419 39.955 38.487 0.080 0.000 1.109 102 N HN 0.736 nan 8.380 nan 0.000 0.453 103 A N 3.686 126.567 122.820 0.101 0.000 1.978 103 A HA -0.139 4.178 4.320 -0.005 0.000 0.220 103 A C 1.981 179.684 177.584 0.198 0.000 1.170 103 A CA 1.996 54.130 52.037 0.161 0.000 0.636 103 A CB -0.648 18.438 19.000 0.143 0.000 0.810 103 A HN 0.788 nan 8.150 nan 0.000 0.448 104 A N -0.450 122.452 122.820 0.138 0.000 2.119 104 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 104 A C 1.469 179.117 177.584 0.106 0.000 1.153 104 A CA 1.230 53.337 52.037 0.117 0.000 0.692 104 A CB -0.547 18.509 19.000 0.093 0.000 0.799 104 A HN 0.711 nan 8.150 nan 0.000 0.458 105 N N -0.874 117.895 118.700 0.114 0.000 2.214 105 N HA 0.248 4.985 4.740 -0.005 0.000 0.214 105 N C -1.088 174.489 175.510 0.112 0.000 1.132 105 N CA -0.174 52.933 53.050 0.095 0.000 0.856 105 N CB 1.168 39.705 38.487 0.082 0.000 1.020 105 N HN 0.136 nan 8.380 nan 0.000 0.509 106 V N 1.012 121.032 119.914 0.176 0.000 2.376 106 V HA 0.489 4.607 4.120 -0.005 0.000 0.287 106 V C 0.514 176.739 176.094 0.218 0.000 1.015 106 V CA -0.961 61.476 62.300 0.230 0.000 0.834 106 V CB 1.268 33.304 31.823 0.354 0.000 1.001 106 V HN 0.109 nan 8.190 nan 0.000 0.428 107 G N 3.217 112.098 108.800 0.136 0.000 2.420 107 G HA2 0.541 4.498 3.960 -0.005 0.000 0.284 107 G HA3 0.541 4.498 3.960 -0.005 0.000 0.284 107 G C -1.496 173.494 174.900 0.150 0.000 1.177 107 G CA -0.335 44.810 45.100 0.075 0.000 0.841 107 G HN 0.832 nan 8.290 nan 0.000 0.527 108 W N 1.943 123.121 121.300 -0.204 0.000 3.818 108 W HA 0.385 5.044 4.660 -0.003 0.000 0.283 108 W C -0.124 176.279 176.519 -0.194 0.000 1.265 108 W CA -0.865 56.368 57.345 -0.187 0.000 1.226 108 W CB 0.434 29.729 29.460 -0.275 0.000 1.281 108 W HN 0.829 nan 8.180 nan 0.000 0.539 109 N N 5.229 123.395 118.700 -0.891 0.000 2.714 109 N HA -0.300 4.438 4.740 -0.005 0.000 0.253 109 N C 0.235 175.442 175.510 -0.505 0.000 1.024 109 N CA 1.338 53.801 53.050 -0.978 0.000 0.726 109 N CB -0.713 36.668 38.487 -1.844 0.000 0.908 109 N HN 0.767 nan 8.380 nan 0.000 0.542 110 N N -1.965 116.549 118.700 -0.310 0.000 2.936 110 N HA -0.181 4.556 4.740 -0.005 0.000 0.236 110 N C -0.273 175.147 175.510 -0.150 0.000 0.930 110 N CA 1.531 54.465 53.050 -0.194 0.000 0.966 110 N CB -1.164 37.215 38.487 -0.181 0.000 1.090 110 N HN 0.611 nan 8.380 nan 0.000 0.592 111 S N -1.820 113.781 115.700 -0.166 0.000 3.341 111 S HA 0.743 5.210 4.470 -0.005 0.000 0.326 111 S C -0.304 174.234 174.600 -0.104 0.000 1.178 111 S CA 0.446 58.580 58.200 -0.111 0.000 1.002 111 S CB 1.343 64.481 63.200 -0.103 0.000 1.385 111 S HN 0.378 nan 8.310 nan 0.000 0.710 112 T N -1.092 113.409 114.554 -0.089 0.000 2.724 112 T HA 0.633 4.980 4.350 -0.005 0.000 0.274 112 T C -0.277 174.320 174.700 -0.173 0.000 0.984 112 T CA -0.386 61.656 62.100 -0.097 0.000 1.024 112 T CB 0.230 69.114 68.868 0.026 0.000 1.320 112 T HN 0.322 nan 8.240 nan 0.000 0.555 113 F N 0.855 120.883 119.950 0.129 0.000 2.732 113 F HA 0.539 5.064 4.527 -0.002 0.000 0.303 113 F C 1.533 177.368 175.800 0.059 0.000 1.110 113 F CA -0.519 57.537 58.000 0.094 0.000 1.355 113 F CB -0.139 38.884 39.000 0.038 0.000 1.081 113 F HN 0.705 nan 8.300 nan 0.000 0.565 114 A N 1.013 123.934 122.820 0.168 0.000 2.621 114 A HA 0.532 4.849 4.320 -0.005 0.000 0.329 114 A C 0.549 178.175 177.584 0.071 0.000 1.458 114 A CA -0.193 51.915 52.037 0.118 0.000 1.052 114 A CB -0.470 18.598 19.000 0.113 0.000 1.142 114 A HN 0.467 nan 8.150 nan 0.000 0.523 115 L N 0.841 122.094 121.223 0.050 0.000 2.808 115 L HA 0.204 4.541 4.340 -0.005 0.000 0.246 115 L C 1.182 178.024 176.870 -0.046 0.000 1.153 115 L CA 0.149 54.999 54.840 0.016 0.000 0.956 115 L CB 0.223 42.306 42.059 0.040 0.000 1.270 115 L HN 0.531 nan 8.230 nan 0.000 0.528 116 E N -1.196 118.934 120.200 -0.118 0.000 2.364 116 E HA 0.149 4.496 4.350 -0.005 0.000 0.196 116 E C 0.222 176.475 176.600 -0.579 0.000 0.990 116 E CA 0.606 56.791 56.400 -0.359 0.000 0.886 116 E CB 0.422 29.833 29.700 -0.481 0.000 0.866 116 E HN 0.302 nan 8.360 nan 0.000 0.493 117 H N 0.000 119.087 119.070 0.028 0.000 2.539 117 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 117 H CA 0.000 56.061 56.048 0.022 0.000 1.023 117 H CB 0.000 29.775 29.762 0.022 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496