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 3hof_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 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 2 M N 1.612 121.297 119.600 0.141 0.000 2.263 2 M HA 0.577 5.050 4.480 -0.012 0.000 0.295 2 M C -1.429 175.046 176.300 0.291 0.000 1.028 2 M CA -0.465 54.941 55.300 0.177 0.000 0.921 2 M CB 2.586 35.259 32.600 0.121 0.000 1.601 2 M HN 0.300 nan 8.290 nan 0.000 0.440 3 F N 4.523 124.515 119.950 0.070 0.000 2.493 3 F HA 0.773 5.292 4.527 -0.013 0.000 0.329 3 F C -1.595 174.247 175.800 0.071 0.000 1.126 3 F CA -1.167 56.865 58.000 0.053 0.000 0.937 3 F CB 1.079 40.071 39.000 -0.013 0.000 1.146 3 F HN 0.517 nan 8.300 nan 0.000 0.442 4 I N 6.677 126.926 120.570 -0.535 0.000 2.436 4 I HA 0.470 4.633 4.170 -0.012 0.000 0.289 4 I C -1.192 174.481 176.117 -0.740 0.000 1.010 4 I CA -1.014 60.001 61.300 -0.475 0.000 1.098 4 I CB 1.989 39.882 38.000 -0.179 0.000 1.266 4 I HN 0.244 nan 8.210 nan 0.000 0.434 5 V N 5.148 124.714 119.914 -0.579 0.000 2.409 5 V HA 0.392 4.504 4.120 -0.012 0.000 0.291 5 V C -0.466 175.492 176.094 -0.227 0.000 1.020 5 V CA -0.717 61.359 62.300 -0.374 0.000 0.848 5 V CB 1.531 33.248 31.823 -0.177 0.000 0.990 5 V HN 0.666 nan 8.190 nan 0.000 0.430 6 N N 2.072 120.680 118.700 -0.154 0.000 2.400 6 N HA 0.728 5.460 4.740 -0.012 0.000 0.288 6 N C -0.525 174.960 175.510 -0.042 0.000 1.024 6 N CA -0.216 52.774 53.050 -0.100 0.000 0.894 6 N CB 2.003 40.443 38.487 -0.078 0.000 1.173 6 N HN 0.757 nan 8.380 nan 0.000 0.487 7 T N 0.053 114.589 114.554 -0.030 0.000 2.889 7 T HA 0.238 4.580 4.350 -0.012 0.000 0.315 7 T C -0.137 174.555 174.700 -0.013 0.000 1.291 7 T CA -0.792 61.299 62.100 -0.015 0.000 1.028 7 T CB 0.628 69.487 68.868 -0.014 0.000 1.235 7 T HN 0.623 nan 8.240 nan 0.000 0.491 8 N N 2.228 120.922 118.700 -0.010 0.000 2.461 8 N HA 0.045 4.777 4.740 -0.012 0.000 0.188 8 N C 0.476 175.976 175.510 -0.018 0.000 1.134 8 N CA 0.031 53.075 53.050 -0.009 0.000 0.878 8 N CB -0.350 38.136 38.487 -0.002 0.000 0.972 8 N HN 0.316 nan 8.380 nan 0.000 0.456 9 V N 3.142 123.039 119.914 -0.027 0.000 2.673 9 V HA 0.111 4.224 4.120 -0.012 0.000 0.303 9 V C -1.788 174.288 176.094 -0.029 0.000 1.046 9 V CA -0.998 61.280 62.300 -0.037 0.000 1.126 9 V CB 0.706 32.495 31.823 -0.056 0.000 0.934 9 V HN 0.233 nan 8.190 nan 0.000 0.487 10 P HA 0.159 nan 4.420 nan 0.000 0.274 10 P C 0.376 177.665 177.300 -0.019 0.000 1.231 10 P CA -0.499 62.590 63.100 -0.019 0.000 0.790 10 P CB 0.815 32.505 31.700 -0.017 0.000 0.951 11 R N 3.490 123.986 120.500 -0.007 0.000 2.113 11 R HA -0.206 4.127 4.340 -0.012 0.000 0.244 11 R C 2.041 178.338 176.300 -0.005 0.000 1.142 11 R CA 2.545 58.645 56.100 0.001 0.000 0.953 11 R CB -1.848 28.459 30.300 0.011 0.000 0.860 11 R HN 0.534 nan 8.270 nan 0.000 0.438 12 A N -0.892 121.923 122.820 -0.009 0.000 2.125 12 A HA -0.058 4.255 4.320 -0.012 0.000 0.219 12 A C 1.978 179.548 177.584 -0.024 0.000 1.156 12 A CA 1.724 53.754 52.037 -0.011 0.000 0.671 12 A CB -0.376 18.619 19.000 -0.009 0.000 0.794 12 A HN 0.418 nan 8.150 nan 0.000 0.459 13 S N -0.804 114.873 115.700 -0.038 0.000 2.575 13 S HA 0.156 4.619 4.470 -0.012 0.000 0.215 13 S C 0.394 174.932 174.600 -0.102 0.000 0.966 13 S CA -0.106 58.056 58.200 -0.063 0.000 0.911 13 S CB 0.065 63.226 63.200 -0.066 0.000 0.780 13 S HN 0.234 nan 8.310 nan 0.000 0.514 14 V N 4.530 124.393 119.914 -0.086 0.000 2.408 14 V HA 0.238 4.350 4.120 -0.012 0.000 0.267 14 V C -2.295 173.764 176.094 -0.058 0.000 1.047 14 V CA -1.958 60.270 62.300 -0.119 0.000 0.937 14 V CB 0.253 32.059 31.823 -0.029 0.000 0.999 14 V HN 0.126 nan 8.190 nan 0.000 0.472 15 P HA 0.160 nan 4.420 nan 0.000 0.271 15 P C 0.496 177.844 177.300 0.079 0.000 1.218 15 P CA -0.257 62.843 63.100 -0.000 0.000 0.780 15 P CB 0.675 32.374 31.700 -0.002 0.000 0.901 16 D N 1.961 122.400 120.400 0.064 0.000 2.172 16 D HA -0.125 4.507 4.640 -0.012 0.000 0.196 16 D C 1.812 178.172 176.300 0.100 0.000 0.999 16 D CA 1.831 55.875 54.000 0.073 0.000 0.856 16 D CB -0.489 40.341 40.800 0.049 0.000 0.934 16 D HN 0.575 nan 8.370 nan 0.000 0.453 17 G N -1.234 107.634 108.800 0.114 0.000 3.284 17 G HA2 -0.057 3.896 3.960 -0.012 0.000 0.236 17 G HA3 -0.057 3.896 3.960 -0.012 0.000 0.236 17 G C 0.933 175.936 174.900 0.171 0.000 1.158 17 G CA -0.433 44.736 45.100 0.115 0.000 0.774 17 G HN 0.095 nan 8.290 nan 0.000 0.545 18 F N 1.221 121.194 119.950 0.037 0.000 2.171 18 F HA 0.035 4.555 4.527 -0.012 0.000 0.300 18 F C 2.235 178.073 175.800 0.062 0.000 1.090 18 F CA 1.012 59.040 58.000 0.047 0.000 1.293 18 F CB 0.000 39.030 39.000 0.049 0.000 1.013 18 F HN 0.090 nan 8.300 nan 0.000 0.486 19 L N -1.268 119.970 121.223 0.025 0.000 2.093 19 L HA -0.211 4.121 4.340 -0.012 0.000 0.208 19 L C 2.707 179.541 176.870 -0.060 0.000 1.085 19 L CA 1.530 56.336 54.840 -0.057 0.000 0.755 19 L CB -0.951 41.129 42.059 0.034 0.000 0.904 19 L HN 0.146 nan 8.230 nan 0.000 0.435 20 S N -0.485 115.208 115.700 -0.012 0.000 2.368 20 S HA -0.224 4.238 4.470 -0.012 0.000 0.224 20 S C 1.905 176.488 174.600 -0.030 0.000 1.029 20 S CA 1.436 59.632 58.200 -0.008 0.000 0.988 20 S CB -0.026 63.185 63.200 0.018 0.000 0.838 20 S HN 0.404 nan 8.310 nan 0.000 0.462 21 E N 0.375 120.556 120.200 -0.033 0.000 2.051 21 E HA -0.125 4.217 4.350 -0.012 0.000 0.192 21 E C 2.082 178.612 176.600 -0.116 0.000 0.991 21 E CA 1.266 57.642 56.400 -0.040 0.000 0.799 21 E CB -0.209 29.509 29.700 0.029 0.000 0.748 21 E HN 0.497 nan 8.360 nan 0.000 0.449 22 L N 0.332 121.408 121.223 -0.245 0.000 2.042 22 L HA -0.200 4.133 4.340 -0.012 0.000 0.210 22 L C 2.645 179.432 176.870 -0.139 0.000 1.076 22 L CA 1.553 56.242 54.840 -0.252 0.000 0.749 22 L CB -0.541 41.324 42.059 -0.323 0.000 0.893 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 T N -1.114 113.386 114.554 -0.090 0.000 2.674 23 T HA -0.290 4.052 4.350 -0.012 0.000 0.265 23 T C 1.810 176.484 174.700 -0.044 0.000 1.039 23 T CA 1.681 63.753 62.100 -0.046 0.000 1.150 23 T CB -0.226 68.629 68.868 -0.021 0.000 0.864 23 T HN 0.400 nan 8.240 nan 0.000 0.427 24 Q N 0.297 120.074 119.800 -0.038 0.000 2.050 24 Q HA -0.190 4.142 4.340 -0.012 0.000 0.202 24 Q C 2.322 178.301 176.000 -0.034 0.000 0.980 24 Q CA 1.220 57.008 55.803 -0.025 0.000 0.840 24 Q CB -0.102 28.628 28.738 -0.014 0.000 0.898 24 Q HN 0.401 nan 8.270 nan 0.000 0.424 25 Q N 0.357 120.126 119.800 -0.052 0.000 2.079 25 Q HA -0.083 4.250 4.340 -0.012 0.000 0.200 25 Q C 2.295 178.251 176.000 -0.072 0.000 0.974 25 Q CA 1.020 56.791 55.803 -0.055 0.000 0.840 25 Q CB -0.192 28.507 28.738 -0.066 0.000 0.898 25 Q HN 0.455 nan 8.270 nan 0.000 0.430 26 L N -0.011 121.145 121.223 -0.112 0.000 2.093 26 L HA -0.129 4.204 4.340 -0.012 0.000 0.208 26 L C 2.439 179.258 176.870 -0.085 0.000 1.085 26 L CA 0.870 55.625 54.840 -0.141 0.000 0.755 26 L CB -0.577 41.375 42.059 -0.179 0.000 0.904 26 L HN 0.109 nan 8.230 nan 0.000 0.435 27 A N -0.304 122.485 122.820 -0.052 0.000 1.865 27 A HA -0.324 3.989 4.320 -0.012 0.000 0.217 27 A C 2.252 179.825 177.584 -0.017 0.000 1.191 27 A CA 2.145 54.166 52.037 -0.026 0.000 0.623 27 A CB -0.685 18.310 19.000 -0.009 0.000 0.826 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 Q N -0.724 119.068 119.800 -0.013 0.000 2.050 28 Q HA -0.129 4.204 4.340 -0.012 0.000 0.202 28 Q C 2.203 178.211 176.000 0.015 0.000 0.980 28 Q CA 1.748 57.551 55.803 -0.002 0.000 0.840 28 Q CB -0.366 28.371 28.738 -0.002 0.000 0.898 28 Q HN 0.599 nan 8.270 nan 0.000 0.424 29 A N 0.148 122.983 122.820 0.025 0.000 1.933 29 A HA -0.167 4.146 4.320 -0.012 0.000 0.218 29 A C 2.147 179.831 177.584 0.166 0.000 1.175 29 A CA 2.012 54.111 52.037 0.103 0.000 0.628 29 A CB -0.817 18.270 19.000 0.143 0.000 0.814 29 A HN 0.656 nan 8.150 nan 0.000 0.444 30 T N -4.800 109.797 114.554 0.071 0.000 3.044 30 T HA 0.394 4.736 4.350 -0.012 0.000 0.250 30 T C 1.370 176.079 174.700 0.015 0.000 1.081 30 T CA 1.075 63.212 62.100 0.063 0.000 1.040 30 T CB -0.017 68.820 68.868 -0.051 0.000 0.962 30 T HN 1.705 nan 8.240 nan 0.000 0.506 31 G N 1.689 110.490 108.800 0.002 0.000 2.198 31 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.260 31 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.260 31 G C -0.169 174.705 174.900 -0.043 0.000 1.025 31 G CA 0.300 45.390 45.100 -0.017 0.000 0.769 31 G HN 0.670 nan 8.290 nan 0.000 0.507 32 K N 0.166 120.535 120.400 -0.053 0.000 2.203 32 K HA 0.506 4.818 4.320 -0.012 0.000 0.251 32 K C -2.569 174.023 176.600 -0.013 0.000 0.944 32 K CA -2.186 54.050 56.287 -0.085 0.000 0.829 32 K CB 1.871 34.281 32.500 -0.150 0.000 1.125 32 K HN -0.062 nan 8.250 nan 0.000 0.430 33 P HA 0.003 nan 4.420 nan 0.000 0.268 33 P C -1.990 175.390 177.300 0.133 0.000 1.205 33 P CA -1.092 62.076 63.100 0.114 0.000 0.771 33 P CB 0.179 32.006 31.700 0.212 0.000 0.858 34 P HA -0.183 nan 4.420 nan 0.000 0.219 34 P C 1.064 178.386 177.300 0.037 0.000 1.146 34 P CA 1.431 64.557 63.100 0.043 0.000 0.808 34 P CB 0.100 31.812 31.700 0.020 0.000 0.779 35 Q N -1.001 118.810 119.800 0.018 0.000 2.248 35 Q HA -0.169 4.163 4.340 -0.012 0.000 0.208 35 Q C 1.680 177.574 176.000 -0.176 0.000 0.984 35 Q CA 1.562 57.310 55.803 -0.092 0.000 0.875 35 Q CB -1.011 27.620 28.738 -0.177 0.000 0.910 35 Q HN 0.452 nan 8.270 nan 0.000 0.433 36 Y N -0.756 119.499 120.300 -0.075 0.000 2.500 36 Y HA 0.101 4.647 4.550 -0.007 0.000 0.270 36 Y C 0.294 176.144 175.900 -0.084 0.000 1.134 36 Y CA -0.434 57.592 58.100 -0.124 0.000 1.293 36 Y CB 0.631 38.979 38.460 -0.185 0.000 1.063 36 Y HN -0.001 nan 8.280 nan 0.000 0.534 37 I N 1.223 121.842 120.570 0.082 0.000 2.416 37 I HA 0.312 4.475 4.170 -0.012 0.000 0.288 37 I C 0.322 176.467 176.117 0.047 0.000 1.051 37 I CA -0.492 60.838 61.300 0.050 0.000 1.375 37 I CB 0.268 38.281 38.000 0.023 0.000 1.407 37 I HN -0.054 nan 8.210 nan 0.000 0.516 38 A N 7.173 130.032 122.820 0.065 0.000 2.342 38 A HA 0.807 5.120 4.320 -0.012 0.000 0.323 38 A C -0.505 177.140 177.584 0.102 0.000 1.125 38 A CA -0.507 51.572 52.037 0.069 0.000 0.785 38 A CB 1.792 20.832 19.000 0.066 0.000 1.221 38 A HN 0.588 nan 8.150 nan 0.000 0.463 39 V N 0.062 120.034 119.914 0.096 0.000 2.789 39 V HA 0.759 4.871 4.120 -0.012 0.000 0.311 39 V C -0.693 175.488 176.094 0.146 0.000 1.073 39 V CA -0.497 61.881 62.300 0.130 0.000 0.921 39 V CB 1.521 33.403 31.823 0.099 0.000 1.009 39 V HN 1.087 nan 8.190 nan 0.000 0.426 40 H N 2.240 121.302 119.070 -0.013 0.000 2.934 40 H HA 0.762 5.312 4.556 -0.011 0.000 0.340 40 H C -2.140 173.159 175.328 -0.049 0.000 1.008 40 H CA -0.597 55.436 56.048 -0.026 0.000 1.317 40 H CB 2.301 32.042 29.762 -0.034 0.000 1.670 40 H HN 0.706 nan 8.280 nan 0.000 0.516 41 V N 6.217 126.192 119.914 0.102 0.000 2.448 41 V HA 0.249 4.362 4.120 -0.012 0.000 0.295 41 V C -0.414 175.667 176.094 -0.022 0.000 1.025 41 V CA -0.723 61.584 62.300 0.011 0.000 0.859 41 V CB 1.681 33.605 31.823 0.169 0.000 0.988 41 V HN 0.536 nan 8.190 nan 0.000 0.431 42 V N 7.454 127.297 119.914 -0.118 0.000 2.305 42 V HA 0.407 4.520 4.120 -0.012 0.000 0.275 42 V C -2.146 173.927 176.094 -0.035 0.000 1.020 42 V CA -1.376 60.873 62.300 -0.084 0.000 0.811 42 V CB 1.367 33.089 31.823 -0.168 0.000 1.031 42 V HN 0.705 nan 8.190 nan 0.000 0.439 43 P HA 0.366 nan 4.420 nan 0.000 0.297 43 P C -0.192 177.106 177.300 -0.003 0.000 1.307 43 P CA -0.151 62.947 63.100 -0.003 0.000 0.773 43 P CB 0.736 32.439 31.700 0.005 0.000 1.265 44 D N -2.684 117.712 120.400 -0.005 0.000 2.911 44 D HA -0.121 4.511 4.640 -0.012 0.000 0.227 44 D C -0.134 176.165 176.300 -0.001 0.000 1.164 44 D CA 1.026 55.025 54.000 -0.003 0.000 0.782 44 D CB -0.710 40.091 40.800 0.002 0.000 1.094 44 D HN 0.382 nan 8.370 nan 0.000 0.425 45 Q N 0.074 119.872 119.800 -0.003 0.000 2.299 45 Q HA 0.364 4.696 4.340 -0.012 0.000 0.246 45 Q C 0.379 176.382 176.000 0.004 0.000 0.935 45 Q CA -0.622 55.180 55.803 -0.001 0.000 0.887 45 Q CB 1.304 30.039 28.738 -0.005 0.000 1.223 45 Q HN 0.240 nan 8.270 nan 0.000 0.439 46 L N 4.726 125.953 121.223 0.007 0.000 2.334 46 L HA 0.299 4.631 4.340 -0.012 0.000 0.286 46 L C -0.580 176.299 176.870 0.015 0.000 1.108 46 L CA 0.501 55.347 54.840 0.010 0.000 0.875 46 L CB -0.466 41.598 42.059 0.009 0.000 1.246 46 L HN 0.620 nan 8.230 nan 0.000 0.439 47 M N 3.602 123.214 119.600 0.020 0.000 2.622 47 M HA 0.980 5.452 4.480 -0.012 0.000 0.276 47 M C -1.353 174.973 176.300 0.043 0.000 1.265 47 M CA -0.758 54.561 55.300 0.032 0.000 0.850 47 M CB 2.093 34.716 32.600 0.039 0.000 1.720 47 M HN 0.362 nan 8.290 nan 0.000 0.465 48 A N 1.238 124.092 122.820 0.056 0.000 2.515 48 A HA 0.894 5.207 4.320 -0.012 0.000 0.298 48 A C -2.268 175.384 177.584 0.114 0.000 1.059 48 A CA -0.516 51.566 52.037 0.074 0.000 0.698 48 A CB 1.875 20.901 19.000 0.044 0.000 1.289 48 A HN 0.849 nan 8.150 nan 0.000 0.404 49 F N 1.454 121.383 119.950 -0.034 0.000 2.536 49 F HA 0.553 5.073 4.527 -0.013 0.000 0.322 49 F C 0.966 176.743 175.800 -0.039 0.000 1.144 49 F CA 0.224 58.189 58.000 -0.057 0.000 0.924 49 F CB 1.810 40.736 39.000 -0.124 0.000 1.181 49 F HN 1.541 nan 8.300 nan 0.000 0.438 50 G N 3.536 112.333 108.800 -0.005 0.000 2.305 50 G HA2 0.048 4.001 3.960 -0.012 0.000 0.287 50 G HA3 0.048 4.001 3.960 -0.012 0.000 0.287 50 G C 1.125 176.063 174.900 0.063 0.000 1.036 50 G CA 0.759 45.894 45.100 0.058 0.000 0.887 50 G HN 2.263 nan 8.290 nan 0.000 0.505 51 G N -2.076 106.749 108.800 0.040 0.000 2.184 51 G HA2 0.026 3.979 3.960 -0.012 0.000 0.264 51 G HA3 0.026 3.979 3.960 -0.012 0.000 0.264 51 G C 0.545 175.471 174.900 0.043 0.000 0.975 51 G CA 1.463 46.583 45.100 0.034 0.000 0.642 51 G HN 2.278 nan 8.290 nan 0.000 0.536 52 S N -0.424 115.315 115.700 0.066 0.000 2.501 52 S HA 0.682 5.145 4.470 -0.012 0.000 0.301 52 S C 1.119 175.750 174.600 0.051 0.000 1.096 52 S CA 0.726 58.958 58.200 0.052 0.000 1.063 52 S CB 1.711 64.943 63.200 0.053 0.000 1.042 52 S HN 1.370 nan 8.310 nan 0.000 0.494 53 S N 2.427 118.144 115.700 0.029 0.000 2.614 53 S HA 0.287 4.750 4.470 -0.012 0.000 0.230 53 S C 0.131 174.734 174.600 0.005 0.000 0.952 53 S CA -0.522 57.690 58.200 0.021 0.000 0.949 53 S CB -0.480 62.729 63.200 0.014 0.000 0.786 53 S HN 0.802 nan 8.310 nan 0.000 0.478 54 E N 2.617 122.815 120.200 -0.003 0.000 2.458 54 E HA 0.121 4.464 4.350 -0.012 0.000 0.264 54 E C -2.489 174.087 176.600 -0.041 0.000 1.097 54 E CA -1.399 54.985 56.400 -0.026 0.000 0.973 54 E CB -0.090 29.586 29.700 -0.039 0.000 0.963 54 E HN 0.239 nan 8.360 nan 0.000 0.451 55 P HA -0.100 nan 4.420 nan 0.000 0.262 55 P C -0.796 176.443 177.300 -0.103 0.000 1.182 55 P CA 0.282 63.343 63.100 -0.066 0.000 0.761 55 P CB 0.214 31.873 31.700 -0.069 0.000 0.795 56 C N 1.381 120.631 119.300 -0.082 0.000 3.323 56 C HA 0.957 5.410 4.460 -0.012 0.000 0.324 56 C C -1.128 173.831 174.990 -0.050 0.000 1.428 56 C CA -1.053 57.894 59.018 -0.119 0.000 1.368 56 C CB 1.227 28.926 27.740 -0.068 0.000 1.731 56 C HN 0.648 nan 8.230 nan 0.000 0.455 57 A N 0.880 123.679 122.820 -0.035 0.000 2.488 57 A HA 0.810 5.123 4.320 -0.012 0.000 0.298 57 A C -1.529 176.095 177.584 0.067 0.000 1.044 57 A CA -0.440 51.606 52.037 0.015 0.000 0.693 57 A CB 0.978 19.990 19.000 0.021 0.000 1.272 57 A HN 1.080 nan 8.150 nan 0.000 0.402 58 L N 1.504 122.764 121.223 0.062 0.000 2.325 58 L HA 0.614 4.947 4.340 -0.012 0.000 0.281 58 L C -0.794 176.086 176.870 0.015 0.000 1.004 58 L CA -0.520 54.378 54.840 0.096 0.000 0.823 58 L CB 1.551 43.670 42.059 0.101 0.000 1.236 58 L HN 0.780 nan 8.230 nan 0.000 0.415 59 C N 0.886 120.197 119.300 0.019 0.000 2.971 59 C HA 0.806 5.258 4.460 -0.012 0.000 0.310 59 C C -0.003 174.951 174.990 -0.060 0.000 1.285 59 C CA -0.682 58.282 59.018 -0.091 0.000 1.593 59 C CB 2.232 29.946 27.740 -0.044 0.000 2.076 59 C HN 0.806 nan 8.230 nan 0.000 0.472 60 S N 0.719 116.364 115.700 -0.092 0.000 2.541 60 S HA 0.774 5.237 4.470 -0.012 0.000 0.280 60 S C -1.446 173.216 174.600 0.102 0.000 1.112 60 S CA -0.432 57.778 58.200 0.017 0.000 0.925 60 S CB 1.667 64.989 63.200 0.204 0.000 1.067 60 S HN 0.608 nan 8.310 nan 0.000 0.479 61 L N 3.307 124.548 121.223 0.030 0.000 2.372 61 L HA 0.581 4.914 4.340 -0.012 0.000 0.274 61 L C -1.621 175.320 176.870 0.118 0.000 0.988 61 L CA -0.189 54.761 54.840 0.183 0.000 0.833 61 L CB 0.837 42.988 42.059 0.154 0.000 1.236 61 L HN 0.731 nan 8.230 nan 0.000 0.410 62 H N 2.462 121.661 119.070 0.215 0.000 2.459 62 H HA 0.807 5.356 4.556 -0.012 0.000 0.332 62 H C -0.646 174.747 175.328 0.110 0.000 1.094 62 H CA -0.279 55.890 56.048 0.202 0.000 1.224 62 H CB 1.851 31.690 29.762 0.129 0.000 1.449 62 H HN 0.575 nan 8.280 nan 0.000 0.484 63 S N 2.126 117.939 115.700 0.188 0.000 2.541 63 S HA 0.442 4.904 4.470 -0.012 0.000 0.271 63 S C -0.901 173.728 174.600 0.048 0.000 1.133 63 S CA -0.802 57.441 58.200 0.071 0.000 0.876 63 S CB 0.767 63.987 63.200 0.032 0.000 1.105 63 S HN 0.553 nan 8.310 nan 0.000 0.470 64 I N 4.293 124.838 120.570 -0.042 0.000 2.294 64 I HA 0.467 4.630 4.170 -0.012 0.000 0.295 64 I C 1.103 177.187 176.117 -0.055 0.000 1.098 64 I CA 0.436 61.703 61.300 -0.055 0.000 1.277 64 I CB -0.316 37.595 38.000 -0.149 0.000 1.434 64 I HN 0.990 nan 8.210 nan 0.000 0.498 65 G N 5.265 114.061 108.800 -0.006 0.000 2.782 65 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.228 65 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.228 65 G C 0.238 175.149 174.900 0.018 0.000 1.372 65 G CA -0.382 44.715 45.100 -0.004 0.000 0.862 65 G HN 0.681 nan 8.290 nan 0.000 0.547 66 K N -2.009 118.404 120.400 0.023 0.000 3.130 66 K HA -0.160 4.153 4.320 -0.012 0.000 0.282 66 K C 0.424 177.113 176.600 0.148 0.000 1.145 66 K CA 1.613 57.944 56.287 0.073 0.000 0.831 66 K CB -1.068 31.489 32.500 0.096 0.000 1.226 66 K HN 0.799 nan 8.250 nan 0.000 0.478 67 I N 0.100 120.718 120.570 0.081 0.000 2.474 67 I HA 0.725 4.887 4.170 -0.012 0.000 0.294 67 I C 0.858 176.959 176.117 -0.027 0.000 1.005 67 I CA -0.059 61.280 61.300 0.064 0.000 1.113 67 I CB 1.535 39.587 38.000 0.088 0.000 1.289 67 I HN 0.261 nan 8.210 nan 0.000 0.436 68 G N 2.888 111.626 108.800 -0.104 0.000 2.325 68 G HA2 0.363 4.315 3.960 -0.012 0.000 0.297 68 G HA3 0.363 4.315 3.960 -0.012 0.000 0.297 68 G C 0.380 175.175 174.900 -0.175 0.000 1.448 68 G CA -0.195 44.836 45.100 -0.115 0.000 0.838 68 G HN 0.755 nan 8.290 nan 0.000 0.579 69 G N 0.236 108.955 108.800 -0.135 0.000 2.586 69 G HA2 0.097 4.050 3.960 -0.012 0.000 0.218 69 G HA3 0.097 4.050 3.960 -0.012 0.000 0.218 69 G C 2.090 176.884 174.900 -0.176 0.000 1.216 69 G CA 3.047 48.065 45.100 -0.138 0.000 0.786 69 G HN 1.788 nan 8.290 nan 0.000 0.583 70 A N 0.034 122.754 122.820 -0.167 0.000 1.898 70 A HA -0.046 4.266 4.320 -0.012 0.000 0.216 70 A C 2.390 179.804 177.584 -0.283 0.000 1.181 70 A CA 2.066 53.994 52.037 -0.182 0.000 0.620 70 A CB -0.479 18.436 19.000 -0.142 0.000 0.819 70 A HN 0.466 nan 8.150 nan 0.000 0.442 71 Q N -0.076 119.511 119.800 -0.356 0.000 2.096 71 Q HA -0.172 4.161 4.340 -0.012 0.000 0.204 71 Q C 1.808 177.257 176.000 -0.918 0.000 0.982 71 Q CA 1.694 57.113 55.803 -0.640 0.000 0.850 71 Q CB -0.208 28.206 28.738 -0.540 0.000 0.901 71 Q HN 0.633 nan 8.270 nan 0.000 0.422 72 N N 0.207 118.528 118.700 -0.632 0.000 2.244 72 N HA -0.089 4.644 4.740 -0.012 0.000 0.183 72 N C 1.421 176.680 175.510 -0.418 0.000 1.016 72 N CA 0.977 53.597 53.050 -0.716 0.000 0.866 72 N CB -0.069 37.925 38.487 -0.822 0.000 0.980 72 N HN 0.223 nan 8.380 nan 0.000 0.430 73 R N -0.007 120.321 120.500 -0.286 0.000 2.090 73 R HA 0.038 4.370 4.340 -0.012 0.000 0.228 73 R C 2.207 178.433 176.300 -0.123 0.000 1.110 73 R CA 0.958 56.974 56.100 -0.140 0.000 0.973 73 R CB -0.332 29.903 30.300 -0.109 0.000 0.869 73 R HN 0.146 nan 8.270 nan 0.000 0.440 74 S N 0.185 115.748 115.700 -0.229 0.000 2.355 74 S HA -0.147 4.316 4.470 -0.012 0.000 0.222 74 S C 1.774 176.330 174.600 -0.073 0.000 1.031 74 S CA 1.014 59.101 58.200 -0.189 0.000 0.993 74 S CB -0.185 62.840 63.200 -0.292 0.000 0.859 74 S HN 0.278 nan 8.310 nan 0.000 0.453 75 Y N 2.169 122.428 120.300 -0.068 0.000 2.207 75 Y HA -0.015 4.528 4.550 -0.011 0.000 0.287 75 Y C 3.058 178.998 175.900 0.067 0.000 1.156 75 Y CA 0.844 58.938 58.100 -0.009 0.000 1.182 75 Y CB -1.274 37.206 38.460 0.033 0.000 0.979 75 Y HN 0.248 nan 8.280 nan 0.000 0.521 76 S N -0.267 115.579 115.700 0.244 0.000 2.368 76 S HA -0.189 4.274 4.470 -0.012 0.000 0.224 76 S C 2.078 176.757 174.600 0.131 0.000 1.029 76 S CA 1.335 59.673 58.200 0.231 0.000 0.988 76 S CB -0.218 63.110 63.200 0.213 0.000 0.838 76 S HN 0.422 nan 8.310 nan 0.000 0.462 77 K N 0.763 121.210 120.400 0.079 0.000 2.057 77 K HA -0.109 4.203 4.320 -0.012 0.000 0.207 77 K C 2.182 178.814 176.600 0.054 0.000 1.049 77 K CA 1.184 57.501 56.287 0.051 0.000 0.931 77 K CB -0.275 32.237 32.500 0.021 0.000 0.714 77 K HN 0.236 nan 8.250 nan 0.000 0.440 78 L N 1.010 122.269 121.223 0.060 0.000 2.017 78 L HA -0.156 4.177 4.340 -0.012 0.000 0.208 78 L C 1.979 178.870 176.870 0.036 0.000 1.073 78 L CA 1.457 56.323 54.840 0.044 0.000 0.745 78 L CB -0.482 41.606 42.059 0.048 0.000 0.894 78 L HN 0.158 nan 8.230 nan 0.000 0.432 79 L N -0.835 120.410 121.223 0.038 0.000 2.072 79 L HA -0.160 4.173 4.340 -0.012 0.000 0.205 79 L C 2.670 179.603 176.870 0.105 0.000 1.079 79 L CA 1.412 56.263 54.840 0.019 0.000 0.752 79 L CB -1.663 40.378 42.059 -0.029 0.000 0.906 79 L HN 0.395 nan 8.230 nan 0.000 0.436 80 C N -0.445 118.919 119.300 0.106 0.000 2.429 80 C HA -0.093 4.360 4.460 -0.012 0.000 0.277 80 C C 2.860 177.892 174.990 0.071 0.000 1.262 80 C CA 0.624 59.696 59.018 0.090 0.000 1.733 80 C CB -1.549 26.236 27.740 0.075 0.000 2.010 80 C HN 0.681 nan 8.230 nan 0.000 0.483 81 G N 0.465 109.303 108.800 0.062 0.000 2.491 81 G HA2 -0.230 3.722 3.960 -0.012 0.000 0.218 81 G HA3 -0.230 3.722 3.960 -0.012 0.000 0.218 81 G C 1.553 176.496 174.900 0.072 0.000 1.180 81 G CA 0.880 46.011 45.100 0.052 0.000 0.774 81 G HN 0.528 nan 8.290 nan 0.000 0.562 82 L N -0.169 121.116 121.223 0.103 0.000 2.056 82 L HA 0.018 4.350 4.340 -0.012 0.000 0.207 82 L C 2.956 179.951 176.870 0.209 0.000 1.078 82 L CA 0.513 55.458 54.840 0.175 0.000 0.749 82 L CB -0.347 41.835 42.059 0.204 0.000 0.901 82 L HN 0.192 nan 8.230 nan 0.000 0.433 83 L N -0.640 120.699 121.223 0.194 0.000 2.046 83 L HA -0.209 4.123 4.340 -0.012 0.000 0.208 83 L C 2.853 179.742 176.870 0.032 0.000 1.077 83 L CA 1.175 56.099 54.840 0.139 0.000 0.747 83 L CB -0.726 41.420 42.059 0.145 0.000 0.896 83 L HN 0.252 nan 8.230 nan 0.000 0.432 84 A N -0.362 122.475 122.820 0.029 0.000 1.877 84 A HA -0.251 4.062 4.320 -0.012 0.000 0.216 84 A C 2.267 179.844 177.584 -0.013 0.000 1.186 84 A CA 1.835 53.869 52.037 -0.004 0.000 0.620 84 A CB -0.497 18.503 19.000 -0.000 0.000 0.822 84 A HN 0.430 nan 8.150 nan 0.000 0.443 85 E N -1.078 119.127 120.200 0.008 0.000 2.072 85 E HA -0.170 4.173 4.350 -0.012 0.000 0.191 85 E C 2.236 178.820 176.600 -0.027 0.000 0.985 85 E CA 0.875 57.277 56.400 0.002 0.000 0.801 85 E CB 0.051 29.768 29.700 0.029 0.000 0.750 85 E HN 0.327 nan 8.360 nan 0.000 0.452 86 R N -0.364 120.106 120.500 -0.050 0.000 2.128 86 R HA 0.124 4.456 4.340 -0.012 0.000 0.211 86 R C 2.122 178.266 176.300 -0.260 0.000 1.067 86 R CA 0.518 56.522 56.100 -0.160 0.000 1.010 86 R CB -0.079 30.078 30.300 -0.238 0.000 0.922 86 R HN 0.259 nan 8.270 nan 0.000 0.457 87 L N 0.552 121.630 121.223 -0.242 0.000 2.664 87 L HA 0.256 4.589 4.340 -0.012 0.000 0.233 87 L C -0.078 176.720 176.870 -0.120 0.000 1.113 87 L CA -0.165 54.544 54.840 -0.217 0.000 0.896 87 L CB 0.262 42.188 42.059 -0.220 0.000 1.163 87 L HN 0.024 nan 8.230 nan 0.000 0.497 88 R N 0.746 121.193 120.500 -0.090 0.000 3.423 88 R HA -0.124 4.209 4.340 -0.012 0.000 0.271 88 R C -0.526 175.735 176.300 -0.066 0.000 1.093 88 R CA 0.617 56.677 56.100 -0.066 0.000 0.730 88 R CB -2.773 27.490 30.300 -0.062 0.000 1.190 88 R HN 0.331 nan 8.270 nan 0.000 0.437 89 I N 0.487 121.018 120.570 -0.065 0.000 2.321 89 I HA 0.133 4.296 4.170 -0.012 0.000 0.291 89 I C 1.145 177.213 176.117 -0.083 0.000 0.998 89 I CA -0.482 60.770 61.300 -0.079 0.000 1.227 89 I CB 1.819 39.775 38.000 -0.073 0.000 1.368 89 I HN 0.027 nan 8.210 nan 0.000 0.466 90 S N 7.025 122.660 115.700 -0.109 0.000 2.552 90 S HA 0.097 4.560 4.470 -0.012 0.000 0.289 90 S C -1.415 173.106 174.600 -0.132 0.000 1.304 90 S CA -0.844 57.289 58.200 -0.111 0.000 1.063 90 S CB 0.759 63.881 63.200 -0.130 0.000 0.848 90 S HN 0.390 nan 8.310 nan 0.000 0.499 91 P HA -0.102 nan 4.420 nan 0.000 0.218 91 P C 0.656 177.894 177.300 -0.104 0.000 1.148 91 P CA 1.020 64.083 63.100 -0.062 0.000 0.822 91 P CB -0.037 31.652 31.700 -0.017 0.000 0.784 92 D N -1.310 119.006 120.400 -0.140 0.000 2.363 92 D HA -0.091 4.541 4.640 -0.012 0.000 0.226 92 D C 0.931 176.937 176.300 -0.490 0.000 1.020 92 D CA 0.445 54.341 54.000 -0.173 0.000 0.892 92 D CB -0.584 40.165 40.800 -0.086 0.000 0.900 92 D HN 0.180 nan 8.370 nan 0.000 0.531 93 R N 0.023 120.122 120.500 -0.669 0.000 2.652 93 R HA 0.329 4.662 4.340 -0.012 0.000 0.372 93 R C -0.786 174.983 176.300 -0.886 0.000 1.104 93 R CA -0.270 55.010 56.100 -1.367 0.000 1.072 93 R CB 1.427 31.181 30.300 -0.911 0.000 1.367 93 R HN -0.002 nan 8.270 nan 0.000 0.577 94 V N 1.327 120.961 119.914 -0.467 0.000 2.540 94 V HA 0.383 4.495 4.120 -0.012 0.000 0.302 94 V C -0.989 175.142 176.094 0.061 0.000 1.035 94 V CA -0.885 61.340 62.300 -0.126 0.000 0.873 94 V CB 1.689 33.506 31.823 -0.010 0.000 0.992 94 V HN 0.077 nan 8.190 nan 0.000 0.428 95 Y N 4.291 124.713 120.300 0.203 0.000 2.393 95 Y HA 0.692 5.234 4.550 -0.013 0.000 0.341 95 Y C 0.048 175.983 175.900 0.058 0.000 0.988 95 Y CA -1.723 56.467 58.100 0.150 0.000 1.078 95 Y CB 1.873 40.422 38.460 0.148 0.000 1.203 95 Y HN 0.435 nan 8.280 nan 0.000 0.453 96 I N 3.258 123.931 120.570 0.171 0.000 2.439 96 I HA 0.320 4.483 4.170 -0.012 0.000 0.285 96 I C -0.786 175.142 176.117 -0.316 0.000 1.021 96 I CA -0.613 60.633 61.300 -0.089 0.000 1.091 96 I CB 1.390 39.287 38.000 -0.172 0.000 1.242 96 I HN 0.539 nan 8.210 nan 0.000 0.439 97 N N 5.528 124.044 118.700 -0.307 0.000 2.422 97 N HA 0.355 5.087 4.740 -0.012 0.000 0.264 97 N C -1.379 173.712 175.510 -0.699 0.000 1.063 97 N CA -0.407 52.389 53.050 -0.423 0.000 0.959 97 N CB 0.804 39.130 38.487 -0.268 0.000 1.087 97 N HN 0.394 nan 8.380 nan 0.000 0.483 98 Y N 2.008 122.047 120.300 -0.435 0.000 2.320 98 Y HA 0.315 4.857 4.550 -0.013 0.000 0.334 98 Y C -0.645 174.886 175.900 -0.615 0.000 1.055 98 Y CA -0.501 57.390 58.100 -0.349 0.000 1.143 98 Y CB 0.745 39.136 38.460 -0.116 0.000 1.193 98 Y HN 0.431 nan 8.280 nan 0.000 0.477 99 Y N 1.372 121.669 120.300 -0.005 0.000 2.326 99 Y HA 0.215 4.758 4.550 -0.012 0.000 0.329 99 Y C -0.575 175.354 175.900 0.049 0.000 0.973 99 Y CA -1.430 56.654 58.100 -0.027 0.000 1.162 99 Y CB 1.383 39.746 38.460 -0.162 0.000 1.147 99 Y HN 0.504 nan 8.280 nan 0.000 0.456 100 D N 4.317 124.826 120.400 0.183 0.000 2.411 100 D HA 0.200 4.833 4.640 -0.012 0.000 0.225 100 D C -0.558 175.830 176.300 0.146 0.000 1.156 100 D CA -0.188 53.893 54.000 0.136 0.000 0.874 100 D CB 0.565 41.416 40.800 0.085 0.000 1.034 100 D HN 0.301 nan 8.370 nan 0.000 0.502 101 M N 2.698 122.386 119.600 0.147 0.000 2.216 101 M HA 0.189 4.661 4.480 -0.012 0.000 0.356 101 M C 0.586 176.942 176.300 0.094 0.000 1.205 101 M CA -0.487 54.895 55.300 0.136 0.000 1.122 101 M CB 0.712 33.401 32.600 0.148 0.000 1.571 101 M HN 0.330 nan 8.290 nan 0.000 0.464 102 N N 1.241 119.996 118.700 0.093 0.000 2.518 102 N HA 0.152 4.885 4.740 -0.012 0.000 0.266 102 N C 0.676 176.249 175.510 0.104 0.000 1.196 102 N CA 0.236 53.336 53.050 0.083 0.000 0.947 102 N CB 1.304 39.838 38.487 0.077 0.000 1.098 102 N HN 0.738 nan 8.380 nan 0.000 0.450 103 A N 3.940 126.824 122.820 0.105 0.000 1.986 103 A HA -0.171 4.142 4.320 -0.012 0.000 0.220 103 A C 2.034 179.740 177.584 0.203 0.000 1.171 103 A CA 2.085 54.223 52.037 0.168 0.000 0.640 103 A CB -0.740 18.356 19.000 0.161 0.000 0.811 103 A HN 0.804 nan 8.150 nan 0.000 0.451 104 A N -0.566 122.341 122.820 0.145 0.000 2.121 104 A HA -0.072 4.240 4.320 -0.012 0.000 0.218 104 A C 1.437 179.089 177.584 0.113 0.000 1.154 104 A CA 1.366 53.478 52.037 0.125 0.000 0.679 104 A CB -0.317 18.742 19.000 0.099 0.000 0.795 104 A HN 0.499 nan 8.150 nan 0.000 0.458 105 N N -0.462 118.309 118.700 0.119 0.000 2.251 105 N HA 0.193 4.926 4.740 -0.012 0.000 0.217 105 N C -0.835 174.749 175.510 0.124 0.000 1.124 105 N CA 0.267 53.379 53.050 0.102 0.000 0.843 105 N CB 1.067 39.606 38.487 0.086 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.401 120.427 119.914 0.187 0.000 2.376 106 V HA 0.565 4.677 4.120 -0.012 0.000 0.287 106 V C 0.660 176.900 176.094 0.244 0.000 1.015 106 V CA -1.147 61.302 62.300 0.249 0.000 0.834 106 V CB 1.291 33.335 31.823 0.369 0.000 1.001 106 V HN 0.108 nan 8.190 nan 0.000 0.428 107 G N 3.269 112.161 108.800 0.152 0.000 2.415 107 G HA2 0.504 4.457 3.960 -0.012 0.000 0.269 107 G HA3 0.504 4.457 3.960 -0.012 0.000 0.269 107 G C -1.402 173.586 174.900 0.148 0.000 1.209 107 G CA -0.268 44.885 45.100 0.089 0.000 0.835 107 G HN 0.842 nan 8.290 nan 0.000 0.534 108 W N 2.212 123.395 121.300 -0.195 0.000 3.818 108 W HA 0.388 5.043 4.660 -0.009 0.000 0.283 108 W C -0.089 176.294 176.519 -0.226 0.000 1.265 108 W CA -0.869 56.344 57.345 -0.219 0.000 1.226 108 W CB 0.472 29.698 29.460 -0.390 0.000 1.281 108 W HN 0.813 nan 8.180 nan 0.000 0.539 109 N N 4.756 122.879 118.700 -0.962 0.000 2.725 109 N HA -0.329 4.403 4.740 -0.012 0.000 0.251 109 N C 0.285 175.467 175.510 -0.547 0.000 1.031 109 N CA 1.605 54.024 53.050 -1.052 0.000 0.720 109 N CB -1.055 36.212 38.487 -2.034 0.000 0.930 109 N HN 0.914 nan 8.380 nan 0.000 0.543 110 N N -2.119 116.381 118.700 -0.333 0.000 2.936 110 N HA -0.218 4.515 4.740 -0.012 0.000 0.236 110 N C -0.367 175.048 175.510 -0.159 0.000 0.930 110 N CA 1.183 54.109 53.050 -0.207 0.000 0.966 110 N CB -0.848 37.524 38.487 -0.191 0.000 1.090 110 N HN 0.490 nan 8.380 nan 0.000 0.592 111 S N -1.851 113.743 115.700 -0.176 0.000 3.341 111 S HA 0.741 5.204 4.470 -0.012 0.000 0.326 111 S C -0.580 173.969 174.600 -0.085 0.000 1.178 111 S CA 0.192 58.326 58.200 -0.110 0.000 1.002 111 S CB 1.255 64.393 63.200 -0.105 0.000 1.385 111 S HN 0.281 nan 8.310 nan 0.000 0.710 112 T N -1.076 113.447 114.554 -0.052 0.000 2.773 112 T HA 0.628 4.970 4.350 -0.012 0.000 0.278 112 T C -0.129 174.531 174.700 -0.067 0.000 1.011 112 T CA -0.398 61.687 62.100 -0.024 0.000 1.014 112 T CB 0.275 69.183 68.868 0.068 0.000 1.293 112 T HN 0.318 nan 8.240 nan 0.000 0.554 113 F N 0.912 120.960 119.950 0.163 0.000 2.811 113 F HA 0.494 5.015 4.527 -0.011 0.000 0.301 113 F C 1.589 177.448 175.800 0.099 0.000 1.151 113 F CA -0.281 57.804 58.000 0.141 0.000 1.412 113 F CB -0.221 38.834 39.000 0.092 0.000 1.113 113 F HN 0.716 nan 8.300 nan 0.000 0.579 114 A N 0.822 123.766 122.820 0.208 0.000 2.366 114 A HA 0.540 4.852 4.320 -0.012 0.000 0.322 114 A C 0.464 178.110 177.584 0.103 0.000 1.397 114 A CA -0.280 51.848 52.037 0.152 0.000 0.984 114 A CB -0.287 18.797 19.000 0.140 0.000 1.149 114 A HN 0.430 nan 8.150 nan 0.000 0.540 115 L N 1.181 122.455 121.223 0.086 0.000 2.728 115 L HA 0.213 4.545 4.340 -0.012 0.000 0.238 115 L C 1.094 177.954 176.870 -0.016 0.000 1.143 115 L CA 0.184 55.050 54.840 0.044 0.000 0.937 115 L CB 0.157 42.253 42.059 0.061 0.000 1.225 115 L HN 0.584 nan 8.230 nan 0.000 0.507 116 E N -1.405 118.759 120.200 -0.059 0.000 2.389 116 E HA 0.178 4.521 4.350 -0.012 0.000 0.199 116 E C 0.199 176.478 176.600 -0.536 0.000 0.978 116 E CA 0.500 56.729 56.400 -0.285 0.000 0.912 116 E CB 0.491 29.982 29.700 -0.349 0.000 0.907 116 E HN 0.292 nan 8.360 nan 0.000 0.494 117 H N 0.000 119.090 119.070 0.033 0.000 2.539 117 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 117 H CA 0.000 56.064 56.048 0.026 0.000 1.023 117 H CB 0.000 29.778 29.762 0.027 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496