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 1gcz_1_A 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 0.000 177.341 177.300 0.068 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 2 M N 1.890 121.567 119.600 0.128 0.000 2.263 2 M HA 0.667 5.147 4.480 -0.001 0.000 0.295 2 M C -2.059 174.399 176.300 0.263 0.000 1.028 2 M CA -0.637 54.754 55.300 0.152 0.000 0.921 2 M CB 1.679 34.328 32.600 0.081 0.000 1.601 2 M HN 0.404 nan 8.290 nan 0.000 0.440 3 F N 6.315 126.299 119.950 0.056 0.000 2.518 3 F HA 0.702 5.228 4.527 -0.000 0.000 0.323 3 F C -1.856 173.977 175.800 0.054 0.000 1.129 3 F CA -0.848 57.178 58.000 0.042 0.000 0.920 3 F CB 1.142 40.133 39.000 -0.015 0.000 1.160 3 F HN 0.477 nan 8.300 nan 0.000 0.440 4 I N 6.200 126.403 120.570 -0.612 0.000 2.509 4 I HA 0.573 4.743 4.170 -0.001 0.000 0.293 4 I C -1.087 174.568 176.117 -0.769 0.000 1.020 4 I CA -0.901 60.087 61.300 -0.520 0.000 1.088 4 I CB 2.082 39.947 38.000 -0.226 0.000 1.267 4 I HN 0.293 nan 8.210 nan 0.000 0.430 5 V N 5.510 125.097 119.914 -0.544 0.000 2.531 5 V HA 0.461 4.581 4.120 -0.001 0.000 0.301 5 V C -0.558 175.413 176.094 -0.206 0.000 1.034 5 V CA -0.723 61.373 62.300 -0.339 0.000 0.865 5 V CB 1.799 33.537 31.823 -0.141 0.000 0.995 5 V HN 0.667 nan 8.190 nan 0.000 0.424 6 N N 2.325 120.944 118.700 -0.135 0.000 2.372 6 N HA 0.612 5.352 4.740 -0.001 0.000 0.285 6 N C -0.742 174.747 175.510 -0.035 0.000 1.008 6 N CA -0.167 52.826 53.050 -0.095 0.000 0.880 6 N CB 2.490 40.932 38.487 -0.076 0.000 1.239 6 N HN 0.720 nan 8.380 nan 0.000 0.484 7 T N 0.035 114.574 114.554 -0.025 0.000 2.868 7 T HA 0.215 4.564 4.350 -0.001 0.000 0.306 7 T C 0.227 174.922 174.700 -0.009 0.000 1.224 7 T CA -0.665 61.431 62.100 -0.008 0.000 1.012 7 T CB 0.802 69.665 68.868 -0.008 0.000 1.221 7 T HN 0.544 nan 8.240 nan 0.000 0.499 8 N N 1.695 120.392 118.700 -0.006 0.000 2.398 8 N HA 0.083 4.822 4.740 -0.001 0.000 0.188 8 N C 0.413 175.914 175.510 -0.016 0.000 1.122 8 N CA -0.048 52.998 53.050 -0.006 0.000 0.866 8 N CB -0.296 38.191 38.487 0.000 0.000 0.970 8 N HN 0.301 nan 8.380 nan 0.000 0.462 9 V N 3.028 122.927 119.914 -0.025 0.000 2.655 9 V HA 0.130 4.249 4.120 -0.001 0.000 0.300 9 V C -1.826 174.248 176.094 -0.032 0.000 1.044 9 V CA -1.150 61.128 62.300 -0.037 0.000 1.095 9 V CB 0.780 32.569 31.823 -0.057 0.000 0.952 9 V HN 0.199 nan 8.190 nan 0.000 0.485 10 P HA 0.101 nan 4.420 nan 0.000 0.269 10 P C 0.613 177.898 177.300 -0.026 0.000 1.215 10 P CA -0.233 62.853 63.100 -0.023 0.000 0.780 10 P CB 0.636 32.324 31.700 -0.021 0.000 0.898 11 R N 2.282 122.774 120.500 -0.013 0.000 2.105 11 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 11 R C 1.946 178.237 176.300 -0.015 0.000 1.135 11 R CA 1.977 58.074 56.100 -0.007 0.000 0.967 11 R CB -0.888 29.416 30.300 0.008 0.000 0.861 11 R HN 0.563 nan 8.270 nan 0.000 0.442 12 A N -0.183 122.627 122.820 -0.015 0.000 2.076 12 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 12 A C 1.982 179.546 177.584 -0.033 0.000 1.160 12 A CA 1.625 53.652 52.037 -0.017 0.000 0.653 12 A CB -0.194 18.798 19.000 -0.014 0.000 0.801 12 A HN 0.335 nan 8.150 nan 0.000 0.455 13 S N -0.750 114.921 115.700 -0.049 0.000 2.603 13 S HA 0.130 4.600 4.470 -0.001 0.000 0.220 13 S C 0.425 174.950 174.600 -0.125 0.000 0.967 13 S CA 0.014 58.169 58.200 -0.075 0.000 0.920 13 S CB -0.089 63.065 63.200 -0.077 0.000 0.773 13 S HN 0.242 nan 8.310 nan 0.000 0.529 14 V N 5.266 125.112 119.914 -0.114 0.000 2.389 14 V HA 0.232 4.352 4.120 -0.001 0.000 0.264 14 V C -1.968 174.068 176.094 -0.097 0.000 1.049 14 V CA -2.013 60.182 62.300 -0.175 0.000 0.932 14 V CB 0.372 32.154 31.823 -0.068 0.000 1.011 14 V HN 0.196 nan 8.190 nan 0.000 0.475 15 P HA 0.178 nan 4.420 nan 0.000 0.271 15 P C -0.535 176.804 177.300 0.066 0.000 1.218 15 P CA -0.452 62.636 63.100 -0.020 0.000 0.780 15 P CB 0.736 32.422 31.700 -0.024 0.000 0.901 16 D N 0.654 121.088 120.400 0.058 0.000 2.455 16 D HA 0.303 4.942 4.640 -0.001 0.000 0.241 16 D C 1.597 177.958 176.300 0.102 0.000 1.138 16 D CA 1.821 55.865 54.000 0.075 0.000 0.877 16 D CB -0.037 40.792 40.800 0.049 0.000 1.187 16 D HN 0.689 nan 8.370 nan 0.000 0.451 17 G N 1.891 110.759 108.800 0.115 0.000 2.217 17 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.246 17 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.246 17 G C 1.021 176.020 174.900 0.163 0.000 0.990 17 G CA 0.199 45.365 45.100 0.111 0.000 0.627 17 G HN 0.472 nan 8.290 nan 0.000 0.522 18 F N 1.022 120.993 119.950 0.035 0.000 2.091 18 F HA 0.054 4.581 4.527 -0.001 0.000 0.299 18 F C 2.403 178.239 175.800 0.059 0.000 1.103 18 F CA 2.227 60.255 58.000 0.046 0.000 1.228 18 F CB -0.347 38.681 39.000 0.047 0.000 0.984 18 F HN 0.180 nan 8.300 nan 0.000 0.477 19 L N -0.494 120.736 121.223 0.011 0.000 2.093 19 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 19 L C 2.599 179.424 176.870 -0.075 0.000 1.085 19 L CA 1.713 56.506 54.840 -0.079 0.000 0.755 19 L CB -1.387 40.686 42.059 0.024 0.000 0.904 19 L HN 0.050 nan 8.230 nan 0.000 0.435 20 S N -1.049 114.638 115.700 -0.021 0.000 2.368 20 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 20 S C 1.916 176.494 174.600 -0.037 0.000 1.029 20 S CA 1.223 59.414 58.200 -0.015 0.000 0.988 20 S CB -0.120 63.087 63.200 0.012 0.000 0.838 20 S HN 0.512 nan 8.310 nan 0.000 0.462 21 E N 1.015 121.189 120.200 -0.042 0.000 2.077 21 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 21 E C 1.942 178.477 176.600 -0.109 0.000 0.989 21 E CA 0.904 57.277 56.400 -0.045 0.000 0.800 21 E CB -0.163 29.543 29.700 0.011 0.000 0.746 21 E HN 0.412 nan 8.360 nan 0.000 0.452 22 L N 0.396 121.486 121.223 -0.222 0.000 2.046 22 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 22 L C 2.664 179.460 176.870 -0.125 0.000 1.077 22 L CA 1.545 56.252 54.840 -0.221 0.000 0.747 22 L CB -0.528 41.362 42.059 -0.281 0.000 0.896 22 L HN 0.216 nan 8.230 nan 0.000 0.432 23 T N -0.793 113.711 114.554 -0.083 0.000 2.652 23 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 23 T C 1.889 176.564 174.700 -0.042 0.000 1.039 23 T CA 1.510 63.584 62.100 -0.044 0.000 1.153 23 T CB -0.222 68.632 68.868 -0.024 0.000 0.863 23 T HN 0.393 nan 8.240 nan 0.000 0.428 24 Q N 0.427 120.205 119.800 -0.038 0.000 2.050 24 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 24 Q C 2.703 178.684 176.000 -0.031 0.000 0.980 24 Q CA 1.037 56.825 55.803 -0.026 0.000 0.840 24 Q CB -0.140 28.588 28.738 -0.016 0.000 0.898 24 Q HN 0.422 nan 8.270 nan 0.000 0.424 25 Q N 0.370 120.142 119.800 -0.046 0.000 2.167 25 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 25 Q C 2.154 178.119 176.000 -0.058 0.000 0.970 25 Q CA 1.018 56.793 55.803 -0.046 0.000 0.855 25 Q CB -0.065 28.639 28.738 -0.057 0.000 0.911 25 Q HN 0.436 nan 8.270 nan 0.000 0.438 26 L N -0.120 121.047 121.223 -0.094 0.000 2.109 26 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 26 L C 2.405 179.238 176.870 -0.062 0.000 1.086 26 L CA 0.779 55.548 54.840 -0.118 0.000 0.760 26 L CB -0.527 41.435 42.059 -0.161 0.000 0.910 26 L HN 0.098 nan 8.230 nan 0.000 0.437 27 A N -0.188 122.608 122.820 -0.039 0.000 1.883 27 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 27 A C 2.200 179.781 177.584 -0.006 0.000 1.186 27 A CA 1.730 53.756 52.037 -0.017 0.000 0.624 27 A CB -0.497 18.498 19.000 -0.008 0.000 0.822 27 A HN 0.464 nan 8.150 nan 0.000 0.444 28 Q N -0.760 119.038 119.800 -0.004 0.000 2.050 28 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 28 Q C 2.442 178.457 176.000 0.025 0.000 0.980 28 Q CA 1.476 57.282 55.803 0.006 0.000 0.840 28 Q CB -0.397 28.342 28.738 0.003 0.000 0.898 28 Q HN 0.680 nan 8.270 nan 0.000 0.424 29 A N 0.841 123.688 122.820 0.045 0.000 1.930 29 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 29 A C 2.238 179.943 177.584 0.201 0.000 1.175 29 A CA 1.876 53.988 52.037 0.126 0.000 0.627 29 A CB -0.718 18.401 19.000 0.198 0.000 0.815 29 A HN 0.529 nan 8.150 nan 0.000 0.443 30 T N -5.020 109.609 114.554 0.124 0.000 3.057 30 T HA 0.393 4.742 4.350 -0.001 0.000 0.254 30 T C 1.498 176.226 174.700 0.047 0.000 1.094 30 T CA 1.123 63.293 62.100 0.117 0.000 1.088 30 T CB 0.123 68.994 68.868 0.004 0.000 0.934 30 T HN 1.673 nan 8.240 nan 0.000 0.497 31 G N 1.698 110.511 108.800 0.021 0.000 2.159 31 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.256 31 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.256 31 G C 0.026 174.913 174.900 -0.023 0.000 0.977 31 G CA 0.129 45.228 45.100 -0.002 0.000 0.652 31 G HN 0.623 nan 8.290 nan 0.000 0.531 32 K N 0.833 121.215 120.400 -0.029 0.000 2.098 32 K HA 0.459 4.779 4.320 -0.001 0.000 0.261 32 K C -2.504 174.091 176.600 -0.009 0.000 0.987 32 K CA -1.790 54.466 56.287 -0.051 0.000 0.916 32 K CB 1.265 33.719 32.500 -0.077 0.000 1.039 32 K HN 0.040 nan 8.250 nan 0.000 0.455 33 P HA 0.049 nan 4.420 nan 0.000 0.271 33 P C -1.902 175.449 177.300 0.085 0.000 1.216 33 P CA -1.257 61.887 63.100 0.073 0.000 0.776 33 P CB 0.121 31.905 31.700 0.140 0.000 0.881 34 P HA -0.200 nan 4.420 nan 0.000 0.218 34 P C 1.124 178.426 177.300 0.004 0.000 1.148 34 P CA 1.556 64.668 63.100 0.019 0.000 0.822 34 P CB 0.107 31.810 31.700 0.006 0.000 0.784 35 Q N -1.307 118.486 119.800 -0.013 0.000 2.297 35 Q HA -0.140 4.200 4.340 -0.001 0.000 0.208 35 Q C 1.542 177.383 176.000 -0.266 0.000 0.981 35 Q CA 1.369 57.095 55.803 -0.128 0.000 0.876 35 Q CB -0.823 27.805 28.738 -0.183 0.000 0.921 35 Q HN 0.445 nan 8.270 nan 0.000 0.446 36 Y N -0.853 119.400 120.300 -0.079 0.000 2.457 36 Y HA 0.158 4.707 4.550 -0.001 0.000 0.263 36 Y C 0.173 176.016 175.900 -0.096 0.000 1.164 36 Y CA -0.441 57.578 58.100 -0.134 0.000 1.274 36 Y CB 0.793 39.123 38.460 -0.217 0.000 1.097 36 Y HN -0.019 nan 8.280 nan 0.000 0.523 37 I N 1.109 121.705 120.570 0.044 0.000 2.395 37 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 37 I C 0.247 176.383 176.117 0.032 0.000 1.023 37 I CA -0.444 60.876 61.300 0.033 0.000 1.350 37 I CB 0.679 38.688 38.000 0.015 0.000 1.409 37 I HN -0.061 nan 8.210 nan 0.000 0.507 38 A N 6.817 129.669 122.820 0.054 0.000 2.350 38 A HA 0.815 5.135 4.320 -0.001 0.000 0.324 38 A C -0.747 176.891 177.584 0.090 0.000 1.118 38 A CA -0.479 51.593 52.037 0.058 0.000 0.783 38 A CB 1.717 20.752 19.000 0.057 0.000 1.236 38 A HN 0.451 nan 8.150 nan 0.000 0.457 39 V N 2.208 122.173 119.914 0.085 0.000 2.841 39 V HA 0.506 4.626 4.120 -0.001 0.000 0.310 39 V C -0.690 175.485 176.094 0.136 0.000 1.090 39 V CA -0.462 61.907 62.300 0.116 0.000 0.930 39 V CB 2.014 33.891 31.823 0.090 0.000 1.014 39 V HN 1.025 nan 8.190 nan 0.000 0.425 40 H N 2.501 121.558 119.070 -0.022 0.000 2.934 40 H HA 0.730 5.285 4.556 -0.000 0.000 0.340 40 H C -2.075 173.227 175.328 -0.043 0.000 1.008 40 H CA -0.503 55.529 56.048 -0.027 0.000 1.317 40 H CB 2.125 31.864 29.762 -0.038 0.000 1.670 40 H HN 0.464 nan 8.280 nan 0.000 0.516 41 V N 6.144 126.127 119.914 0.115 0.000 2.448 41 V HA 0.254 4.374 4.120 -0.001 0.000 0.295 41 V C -0.402 175.673 176.094 -0.031 0.000 1.025 41 V CA -0.714 61.593 62.300 0.013 0.000 0.859 41 V CB 1.699 33.636 31.823 0.189 0.000 0.988 41 V HN 0.547 nan 8.190 nan 0.000 0.431 42 V N 7.172 127.004 119.914 -0.137 0.000 2.305 42 V HA 0.414 4.533 4.120 -0.001 0.000 0.275 42 V C -2.241 173.828 176.094 -0.041 0.000 1.020 42 V CA -1.368 60.872 62.300 -0.099 0.000 0.811 42 V CB 1.282 32.985 31.823 -0.200 0.000 1.031 42 V HN 0.718 nan 8.190 nan 0.000 0.439 43 P HA 0.454 nan 4.420 nan 0.000 0.301 43 P C -0.289 177.008 177.300 -0.004 0.000 1.309 43 P CA -0.190 62.906 63.100 -0.005 0.000 0.782 43 P CB 0.833 32.533 31.700 0.000 0.000 1.282 44 D N -3.085 117.311 120.400 -0.006 0.000 3.012 44 D HA -0.118 4.522 4.640 -0.001 0.000 0.222 44 D C -0.121 176.178 176.300 -0.001 0.000 1.167 44 D CA 1.038 55.036 54.000 -0.003 0.000 0.854 44 D CB -0.939 39.862 40.800 0.002 0.000 1.107 44 D HN 0.398 nan 8.370 nan 0.000 0.421 45 Q N -0.019 119.779 119.800 -0.003 0.000 2.306 45 Q HA 0.393 4.733 4.340 -0.001 0.000 0.241 45 Q C 0.405 176.408 176.000 0.004 0.000 0.948 45 Q CA -0.671 55.132 55.803 -0.000 0.000 0.886 45 Q CB 1.296 30.031 28.738 -0.005 0.000 1.227 45 Q HN 0.232 nan 8.270 nan 0.000 0.457 46 L N 4.314 125.541 121.223 0.007 0.000 2.312 46 L HA 0.304 4.644 4.340 -0.001 0.000 0.287 46 L C -0.625 176.253 176.870 0.014 0.000 1.091 46 L CA 0.592 55.438 54.840 0.009 0.000 0.846 46 L CB -0.454 41.611 42.059 0.008 0.000 1.219 46 L HN 0.606 nan 8.230 nan 0.000 0.439 47 M N 3.663 123.274 119.600 0.019 0.000 2.644 47 M HA 0.948 5.428 4.480 -0.001 0.000 0.273 47 M C -1.314 175.010 176.300 0.040 0.000 1.253 47 M CA -0.839 54.478 55.300 0.029 0.000 0.852 47 M CB 1.918 34.539 32.600 0.037 0.000 1.708 47 M HN 0.373 nan 8.290 nan 0.000 0.471 48 A N 1.042 123.893 122.820 0.051 0.000 2.539 48 A HA 0.911 5.231 4.320 -0.001 0.000 0.296 48 A C -2.283 175.366 177.584 0.108 0.000 1.073 48 A CA -0.524 51.556 52.037 0.071 0.000 0.700 48 A CB 1.979 21.005 19.000 0.044 0.000 1.296 48 A HN 0.819 nan 8.150 nan 0.000 0.405 49 F N 1.320 121.249 119.950 -0.035 0.000 2.539 49 F HA 0.554 5.081 4.527 -0.000 0.000 0.328 49 F C 0.940 176.714 175.800 -0.045 0.000 1.148 49 F CA 0.201 58.164 58.000 -0.062 0.000 0.940 49 F CB 1.766 40.687 39.000 -0.132 0.000 1.194 49 F HN 1.576 nan 8.300 nan 0.000 0.438 50 G N 3.321 112.153 108.800 0.053 0.000 2.198 50 G HA2 0.052 4.011 3.960 -0.001 0.000 0.260 50 G HA3 0.052 4.011 3.960 -0.001 0.000 0.260 50 G C 1.131 176.076 174.900 0.075 0.000 1.025 50 G CA 0.730 45.889 45.100 0.098 0.000 0.769 50 G HN 2.246 nan 8.290 nan 0.000 0.507 51 G N -1.960 106.869 108.800 0.049 0.000 2.179 51 G HA2 0.044 4.003 3.960 -0.001 0.000 0.260 51 G HA3 0.044 4.003 3.960 -0.001 0.000 0.260 51 G C 0.591 175.518 174.900 0.045 0.000 0.977 51 G CA 1.508 46.630 45.100 0.038 0.000 0.641 51 G HN 2.326 nan 8.290 nan 0.000 0.533 52 S N -0.282 115.459 115.700 0.068 0.000 2.549 52 S HA 0.676 5.146 4.470 -0.001 0.000 0.297 52 S C 1.132 175.763 174.600 0.051 0.000 1.115 52 S CA 0.732 58.963 58.200 0.052 0.000 1.059 52 S CB 1.692 64.922 63.200 0.049 0.000 1.046 52 S HN 1.285 nan 8.310 nan 0.000 0.506 53 S N 2.255 117.972 115.700 0.028 0.000 2.622 53 S HA 0.283 4.752 4.470 -0.001 0.000 0.236 53 S C 0.103 174.706 174.600 0.006 0.000 0.956 53 S CA -0.612 57.601 58.200 0.022 0.000 0.971 53 S CB -0.485 62.724 63.200 0.015 0.000 0.782 53 S HN 0.806 nan 8.310 nan 0.000 0.468 54 E N 2.482 122.681 120.200 -0.002 0.000 2.409 54 E HA 0.192 4.541 4.350 -0.001 0.000 0.257 54 E C -2.561 174.017 176.600 -0.036 0.000 1.150 54 E CA -1.955 54.430 56.400 -0.025 0.000 0.942 54 E CB -0.192 29.485 29.700 -0.039 0.000 0.979 54 E HN 0.179 nan 8.360 nan 0.000 0.447 55 P HA -0.110 nan 4.420 nan 0.000 0.263 55 P C -0.749 176.500 177.300 -0.084 0.000 1.175 55 P CA 0.301 63.367 63.100 -0.056 0.000 0.761 55 P CB 0.235 31.898 31.700 -0.061 0.000 0.794 56 C N 1.064 120.328 119.300 -0.061 0.000 3.320 56 C HA 0.943 5.403 4.460 -0.001 0.000 0.335 56 C C -1.332 173.647 174.990 -0.019 0.000 1.430 56 C CA -0.933 58.035 59.018 -0.083 0.000 1.271 56 C CB 1.159 28.879 27.740 -0.034 0.000 1.609 56 C HN 0.674 nan 8.230 nan 0.000 0.457 57 A N 0.839 123.662 122.820 0.006 0.000 2.517 57 A HA 0.815 5.135 4.320 -0.001 0.000 0.297 57 A C -1.585 176.057 177.584 0.096 0.000 1.050 57 A CA -0.448 51.614 52.037 0.043 0.000 0.694 57 A CB 1.018 20.045 19.000 0.044 0.000 1.277 57 A HN 1.137 nan 8.150 nan 0.000 0.400 58 L N 1.682 122.954 121.223 0.081 0.000 2.325 58 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 58 L C -0.688 176.199 176.870 0.028 0.000 1.004 58 L CA -0.512 54.396 54.840 0.114 0.000 0.823 58 L CB 1.451 43.576 42.059 0.110 0.000 1.236 58 L HN 0.826 nan 8.230 nan 0.000 0.415 59 C N 0.804 120.121 119.300 0.029 0.000 3.108 59 C HA 0.904 5.363 4.460 -0.001 0.000 0.321 59 C C 0.035 174.987 174.990 -0.064 0.000 1.357 59 C CA -0.808 58.156 59.018 -0.091 0.000 1.562 59 C CB 2.038 29.727 27.740 -0.083 0.000 2.003 59 C HN 0.847 nan 8.230 nan 0.000 0.460 60 S N 0.178 115.814 115.700 -0.108 0.000 2.541 60 S HA 0.784 5.254 4.470 -0.001 0.000 0.271 60 S C -1.580 173.093 174.600 0.122 0.000 1.133 60 S CA -0.539 57.672 58.200 0.019 0.000 0.876 60 S CB 1.544 64.855 63.200 0.186 0.000 1.105 60 S HN 0.907 nan 8.310 nan 0.000 0.470 61 L N 2.158 123.443 121.223 0.104 0.000 2.406 61 L HA 0.681 5.021 4.340 -0.001 0.000 0.272 61 L C -1.730 175.249 176.870 0.182 0.000 0.980 61 L CA -0.144 54.846 54.840 0.249 0.000 0.831 61 L CB 1.286 43.464 42.059 0.198 0.000 1.253 61 L HN 0.964 nan 8.230 nan 0.000 0.406 62 H N 2.498 121.686 119.070 0.197 0.000 2.469 62 H HA 0.839 5.395 4.556 -0.000 0.000 0.342 62 H C -0.723 174.661 175.328 0.095 0.000 1.115 62 H CA -0.284 55.865 56.048 0.167 0.000 1.204 62 H CB 1.931 31.719 29.762 0.043 0.000 1.492 62 H HN 0.610 nan 8.280 nan 0.000 0.499 63 S N 2.253 118.067 115.700 0.189 0.000 2.537 63 S HA 0.422 4.891 4.470 -0.001 0.000 0.270 63 S C -1.120 173.511 174.600 0.052 0.000 1.142 63 S CA -0.796 57.449 58.200 0.076 0.000 0.870 63 S CB 0.748 63.969 63.200 0.036 0.000 1.112 63 S HN 0.550 nan 8.310 nan 0.000 0.466 64 I N 4.326 124.878 120.570 -0.032 0.000 2.294 64 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 64 I C 1.105 177.201 176.117 -0.036 0.000 1.098 64 I CA 0.721 61.997 61.300 -0.041 0.000 1.277 64 I CB -0.105 37.813 38.000 -0.137 0.000 1.434 64 I HN 1.041 nan 8.210 nan 0.000 0.498 65 G N 5.623 114.428 108.800 0.007 0.000 2.782 65 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.228 65 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.228 65 G C 0.278 175.195 174.900 0.028 0.000 1.372 65 G CA -0.643 44.462 45.100 0.008 0.000 0.862 65 G HN 0.609 nan 8.290 nan 0.000 0.547 66 K N -2.122 118.297 120.400 0.031 0.000 3.230 66 K HA -0.158 4.162 4.320 -0.001 0.000 0.285 66 K C 0.325 177.013 176.600 0.147 0.000 1.196 66 K CA 1.653 57.985 56.287 0.075 0.000 0.838 66 K CB -1.493 31.065 32.500 0.097 0.000 1.262 66 K HN 0.898 nan 8.250 nan 0.000 0.492 67 I N 0.209 120.830 120.570 0.086 0.000 2.466 67 I HA 0.666 4.836 4.170 -0.001 0.000 0.289 67 I C 0.889 177.001 176.117 -0.009 0.000 1.026 67 I CA -0.149 61.200 61.300 0.082 0.000 1.078 67 I CB 1.818 39.880 38.000 0.103 0.000 1.249 67 I HN 0.248 nan 8.210 nan 0.000 0.429 68 G N 3.034 111.785 108.800 -0.082 0.000 2.349 68 G HA2 0.417 4.377 3.960 -0.001 0.000 0.294 68 G HA3 0.417 4.377 3.960 -0.001 0.000 0.294 68 G C 0.412 175.223 174.900 -0.148 0.000 1.380 68 G CA -0.066 44.977 45.100 -0.095 0.000 0.811 68 G HN 0.693 nan 8.290 nan 0.000 0.519 69 G N 0.232 108.964 108.800 -0.114 0.000 2.628 69 G HA2 0.091 4.051 3.960 -0.001 0.000 0.217 69 G HA3 0.091 4.051 3.960 -0.001 0.000 0.217 69 G C 2.078 176.886 174.900 -0.153 0.000 1.240 69 G CA 2.951 47.982 45.100 -0.115 0.000 0.792 69 G HN 1.692 nan 8.290 nan 0.000 0.593 70 A N -0.122 122.607 122.820 -0.151 0.000 1.898 70 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 70 A C 2.383 179.804 177.584 -0.273 0.000 1.181 70 A CA 2.020 53.954 52.037 -0.171 0.000 0.620 70 A CB -0.447 18.471 19.000 -0.137 0.000 0.819 70 A HN 0.506 nan 8.150 nan 0.000 0.442 71 Q N -0.350 119.242 119.800 -0.348 0.000 2.124 71 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 71 Q C 1.755 177.212 176.000 -0.905 0.000 0.977 71 Q CA 1.481 56.902 55.803 -0.637 0.000 0.850 71 Q CB -0.194 28.210 28.738 -0.556 0.000 0.901 71 Q HN 0.622 nan 8.270 nan 0.000 0.429 72 N N 0.417 118.765 118.700 -0.588 0.000 2.244 72 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 72 N C 1.470 176.765 175.510 -0.358 0.000 1.016 72 N CA 0.974 53.635 53.050 -0.648 0.000 0.866 72 N CB -0.093 37.976 38.487 -0.696 0.000 0.980 72 N HN 0.189 nan 8.380 nan 0.000 0.430 73 R N 0.003 120.355 120.500 -0.247 0.000 2.092 73 R HA 0.003 4.343 4.340 -0.001 0.000 0.231 73 R C 2.235 178.472 176.300 -0.105 0.000 1.119 73 R CA 1.162 57.194 56.100 -0.114 0.000 0.970 73 R CB -0.352 29.890 30.300 -0.097 0.000 0.864 73 R HN 0.154 nan 8.270 nan 0.000 0.440 74 S N -0.114 115.457 115.700 -0.215 0.000 2.368 74 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 74 S C 1.747 176.307 174.600 -0.066 0.000 1.029 74 S CA 0.924 59.017 58.200 -0.178 0.000 0.988 74 S CB -0.169 62.868 63.200 -0.271 0.000 0.838 74 S HN 0.275 nan 8.310 nan 0.000 0.462 75 Y N 2.284 122.543 120.300 -0.068 0.000 2.165 75 Y HA -0.031 4.519 4.550 -0.000 0.000 0.286 75 Y C 3.071 179.018 175.900 0.078 0.000 1.155 75 Y CA 0.952 59.048 58.100 -0.007 0.000 1.164 75 Y CB -1.216 37.250 38.460 0.009 0.000 0.978 75 Y HN 0.263 nan 8.280 nan 0.000 0.513 76 S N -0.284 115.591 115.700 0.291 0.000 2.368 76 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 76 S C 2.038 176.725 174.600 0.144 0.000 1.030 76 S CA 1.542 59.896 58.200 0.257 0.000 0.999 76 S CB -0.250 63.097 63.200 0.244 0.000 0.844 76 S HN 0.392 nan 8.310 nan 0.000 0.459 77 K N 0.894 121.349 120.400 0.091 0.000 2.026 77 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 77 K C 2.105 178.739 176.600 0.057 0.000 1.048 77 K CA 0.995 57.316 56.287 0.057 0.000 0.929 77 K CB -0.325 32.190 32.500 0.025 0.000 0.713 77 K HN 0.215 nan 8.250 nan 0.000 0.439 78 L N 1.196 122.456 121.223 0.062 0.000 1.994 78 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 78 L C 1.893 178.786 176.870 0.039 0.000 1.071 78 L CA 1.693 56.560 54.840 0.046 0.000 0.745 78 L CB -0.466 41.623 42.059 0.051 0.000 0.892 78 L HN 0.241 nan 8.230 nan 0.000 0.431 79 L N -1.513 119.734 121.223 0.040 0.000 2.056 79 L HA -0.251 4.089 4.340 -0.001 0.000 0.207 79 L C 2.633 179.566 176.870 0.106 0.000 1.078 79 L CA 1.361 56.218 54.840 0.028 0.000 0.749 79 L CB -0.884 41.169 42.059 -0.009 0.000 0.901 79 L HN 0.386 nan 8.230 nan 0.000 0.433 80 C N 0.183 119.548 119.300 0.107 0.000 2.425 80 C HA -0.093 4.367 4.460 -0.001 0.000 0.277 80 C C 2.930 177.963 174.990 0.072 0.000 1.280 80 C CA 0.828 59.902 59.018 0.092 0.000 1.744 80 C CB -1.523 26.264 27.740 0.078 0.000 1.989 80 C HN 0.713 nan 8.230 nan 0.000 0.491 81 G N 0.297 109.136 108.800 0.064 0.000 2.446 81 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 81 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 81 G C 1.558 176.501 174.900 0.072 0.000 1.168 81 G CA 0.684 45.816 45.100 0.054 0.000 0.771 81 G HN 0.514 nan 8.290 nan 0.000 0.551 82 L N -0.086 121.196 121.223 0.099 0.000 2.093 82 L HA 0.057 4.396 4.340 -0.001 0.000 0.208 82 L C 2.855 179.847 176.870 0.204 0.000 1.085 82 L CA 0.475 55.410 54.840 0.159 0.000 0.755 82 L CB -0.248 41.914 42.059 0.171 0.000 0.904 82 L HN 0.180 nan 8.230 nan 0.000 0.435 83 L N -0.909 120.425 121.223 0.185 0.000 2.141 83 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 83 L C 2.770 179.669 176.870 0.048 0.000 1.094 83 L CA 0.940 55.869 54.840 0.149 0.000 0.763 83 L CB -0.695 41.453 42.059 0.148 0.000 0.908 83 L HN 0.238 nan 8.230 nan 0.000 0.437 84 A N 0.888 123.732 122.820 0.041 0.000 1.872 84 A HA -0.199 4.121 4.320 -0.001 0.000 0.214 84 A C 2.242 179.826 177.584 0.000 0.000 1.187 84 A CA 1.505 53.546 52.037 0.006 0.000 0.614 84 A CB -0.409 18.595 19.000 0.005 0.000 0.826 84 A HN 0.577 nan 8.150 nan 0.000 0.442 85 E N -1.150 119.062 120.200 0.021 0.000 2.107 85 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 85 E C 1.981 178.578 176.600 -0.004 0.000 0.982 85 E CA 1.012 57.420 56.400 0.014 0.000 0.809 85 E CB -0.167 29.553 29.700 0.032 0.000 0.756 85 E HN 0.307 nan 8.360 nan 0.000 0.459 86 R N 0.295 120.792 120.500 -0.005 0.000 2.090 86 R HA 0.267 4.606 4.340 -0.001 0.000 0.219 86 R C 1.960 178.129 176.300 -0.219 0.000 1.100 86 R CA 0.929 56.969 56.100 -0.101 0.000 0.991 86 R CB 0.036 30.280 30.300 -0.092 0.000 0.893 86 R HN 0.249 nan 8.270 nan 0.000 0.443 87 L N 0.078 121.183 121.223 -0.197 0.000 2.693 87 L HA 0.305 4.645 4.340 -0.001 0.000 0.235 87 L C -0.168 176.639 176.870 -0.105 0.000 1.127 87 L CA -0.246 54.480 54.840 -0.192 0.000 0.914 87 L CB 0.286 42.221 42.059 -0.206 0.000 1.193 87 L HN 0.089 nan 8.230 nan 0.000 0.502 88 R N 0.669 121.124 120.500 -0.074 0.000 3.531 88 R HA -0.138 4.201 4.340 -0.001 0.000 0.280 88 R C -0.382 175.884 176.300 -0.057 0.000 1.130 88 R CA 0.655 56.722 56.100 -0.056 0.000 0.757 88 R CB -2.522 27.745 30.300 -0.055 0.000 1.218 88 R HN 0.347 nan 8.270 nan 0.000 0.454 89 I N 0.766 121.304 120.570 -0.054 0.000 2.359 89 I HA 0.107 4.277 4.170 -0.001 0.000 0.294 89 I C 1.156 177.230 176.117 -0.071 0.000 0.987 89 I CA -0.358 60.902 61.300 -0.067 0.000 1.225 89 I CB 1.760 39.726 38.000 -0.057 0.000 1.366 89 I HN 0.074 nan 8.210 nan 0.000 0.466 90 S N 7.280 122.918 115.700 -0.104 0.000 2.549 90 S HA 0.230 4.700 4.470 -0.001 0.000 0.279 90 S C -1.617 172.906 174.600 -0.128 0.000 1.321 90 S CA -0.999 57.137 58.200 -0.106 0.000 1.054 90 S CB 0.988 64.115 63.200 -0.122 0.000 0.899 90 S HN 0.372 nan 8.310 nan 0.000 0.497 91 P HA -0.129 nan 4.420 nan 0.000 0.217 91 P C 0.670 177.905 177.300 -0.108 0.000 1.148 91 P CA 1.255 64.320 63.100 -0.059 0.000 0.828 91 P CB -0.100 31.592 31.700 -0.014 0.000 0.783 92 D N -1.516 118.792 120.400 -0.153 0.000 2.352 92 D HA -0.088 4.552 4.640 -0.001 0.000 0.232 92 D C 1.023 177.000 176.300 -0.538 0.000 1.055 92 D CA 0.426 54.307 54.000 -0.198 0.000 0.891 92 D CB -0.569 40.161 40.800 -0.117 0.000 0.897 92 D HN 0.175 nan 8.370 nan 0.000 0.529 93 R N -0.063 120.040 120.500 -0.661 0.000 2.662 93 R HA 0.322 4.662 4.340 -0.001 0.000 0.396 93 R C -0.880 174.935 176.300 -0.808 0.000 1.096 93 R CA -0.226 55.102 56.100 -1.286 0.000 1.081 93 R CB 1.441 31.272 30.300 -0.782 0.000 1.382 93 R HN -0.009 nan 8.270 nan 0.000 0.580 94 V N 1.345 121.003 119.914 -0.426 0.000 2.531 94 V HA 0.385 4.505 4.120 -0.001 0.000 0.301 94 V C -1.119 175.060 176.094 0.142 0.000 1.034 94 V CA -0.850 61.406 62.300 -0.073 0.000 0.865 94 V CB 1.870 33.699 31.823 0.010 0.000 0.995 94 V HN 0.072 nan 8.190 nan 0.000 0.424 95 Y N 4.497 124.927 120.300 0.216 0.000 2.393 95 Y HA 0.689 5.239 4.550 -0.000 0.000 0.341 95 Y C -0.015 175.921 175.900 0.060 0.000 0.988 95 Y CA -1.711 56.485 58.100 0.160 0.000 1.078 95 Y CB 1.994 40.543 38.460 0.147 0.000 1.203 95 Y HN 0.439 nan 8.280 nan 0.000 0.453 96 I N 4.133 124.796 120.570 0.155 0.000 2.439 96 I HA 0.301 4.471 4.170 -0.001 0.000 0.285 96 I C -0.820 175.100 176.117 -0.329 0.000 1.021 96 I CA -0.831 60.412 61.300 -0.095 0.000 1.091 96 I CB 1.382 39.279 38.000 -0.172 0.000 1.242 96 I HN 0.467 nan 8.210 nan 0.000 0.439 97 N N 5.692 124.210 118.700 -0.304 0.000 2.419 97 N HA 0.328 5.068 4.740 -0.001 0.000 0.264 97 N C -1.171 174.016 175.510 -0.538 0.000 1.031 97 N CA -0.203 52.618 53.050 -0.382 0.000 0.951 97 N CB 0.916 39.232 38.487 -0.284 0.000 1.101 97 N HN 0.320 nan 8.380 nan 0.000 0.488 98 Y N 1.712 121.851 120.300 -0.269 0.000 2.342 98 Y HA 0.347 4.897 4.550 -0.001 0.000 0.334 98 Y C -0.443 175.239 175.900 -0.362 0.000 1.067 98 Y CA -0.439 57.558 58.100 -0.172 0.000 1.128 98 Y CB 0.890 39.326 38.460 -0.039 0.000 1.200 98 Y HN 0.384 nan 8.280 nan 0.000 0.464 99 Y N 1.356 121.642 120.300 -0.023 0.000 2.338 99 Y HA 0.233 4.783 4.550 -0.000 0.000 0.333 99 Y C -0.502 175.423 175.900 0.042 0.000 0.968 99 Y CA -1.333 56.735 58.100 -0.055 0.000 1.123 99 Y CB 1.480 39.787 38.460 -0.254 0.000 1.165 99 Y HN 0.484 nan 8.280 nan 0.000 0.452 100 D N 4.488 125.003 120.400 0.192 0.000 2.411 100 D HA 0.203 4.843 4.640 -0.001 0.000 0.225 100 D C -0.559 175.832 176.300 0.152 0.000 1.156 100 D CA -0.208 53.878 54.000 0.143 0.000 0.874 100 D CB 0.548 41.402 40.800 0.090 0.000 1.034 100 D HN 0.326 nan 8.370 nan 0.000 0.502 101 M N 2.283 121.977 119.600 0.156 0.000 2.249 101 M HA 0.231 4.711 4.480 -0.001 0.000 0.351 101 M C 0.376 176.735 176.300 0.098 0.000 1.180 101 M CA -0.326 55.060 55.300 0.144 0.000 1.127 101 M CB 0.381 33.073 32.600 0.154 0.000 1.546 101 M HN 0.204 nan 8.290 nan 0.000 0.461 102 N N 0.642 119.400 118.700 0.096 0.000 2.529 102 N HA 0.312 5.052 4.740 -0.001 0.000 0.278 102 N C 0.925 176.494 175.510 0.098 0.000 1.146 102 N CA -0.262 52.836 53.050 0.081 0.000 0.980 102 N CB 1.222 39.754 38.487 0.076 0.000 1.124 102 N HN 0.763 nan 8.380 nan 0.000 0.458 103 A N 2.076 124.952 122.820 0.095 0.000 1.978 103 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 103 A C 2.055 179.748 177.584 0.182 0.000 1.170 103 A CA 1.893 54.019 52.037 0.149 0.000 0.636 103 A CB -0.759 18.320 19.000 0.131 0.000 0.810 103 A HN 0.774 nan 8.150 nan 0.000 0.448 104 A N -0.369 122.526 122.820 0.126 0.000 2.168 104 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 104 A C 1.434 179.078 177.584 0.100 0.000 1.152 104 A CA 1.229 53.330 52.037 0.106 0.000 0.716 104 A CB -0.620 18.429 19.000 0.081 0.000 0.794 104 A HN 0.716 nan 8.150 nan 0.000 0.465 105 N N -0.841 117.925 118.700 0.109 0.000 2.251 105 N HA 0.250 4.989 4.740 -0.001 0.000 0.217 105 N C -1.074 174.503 175.510 0.111 0.000 1.124 105 N CA -0.163 52.944 53.050 0.095 0.000 0.843 105 N CB 1.080 39.618 38.487 0.085 0.000 1.024 105 N HN 0.138 nan 8.380 nan 0.000 0.501 106 V N 0.978 120.993 119.914 0.168 0.000 2.376 106 V HA 0.475 4.595 4.120 -0.001 0.000 0.287 106 V C 0.484 176.698 176.094 0.200 0.000 1.015 106 V CA -0.976 61.459 62.300 0.225 0.000 0.834 106 V CB 1.276 33.327 31.823 0.381 0.000 1.001 106 V HN 0.120 nan 8.190 nan 0.000 0.428 107 G N 3.211 112.082 108.800 0.119 0.000 2.420 107 G HA2 0.532 4.492 3.960 -0.001 0.000 0.284 107 G HA3 0.532 4.492 3.960 -0.001 0.000 0.284 107 G C -1.467 173.502 174.900 0.115 0.000 1.177 107 G CA -0.303 44.830 45.100 0.055 0.000 0.841 107 G HN 0.811 nan 8.290 nan 0.000 0.527 108 W N 1.804 122.958 121.300 -0.243 0.000 3.645 108 W HA 0.393 5.052 4.660 -0.000 0.000 0.285 108 W C -0.104 176.282 176.519 -0.222 0.000 1.266 108 W CA -0.912 56.294 57.345 -0.232 0.000 1.212 108 W CB 0.480 29.706 29.460 -0.390 0.000 1.306 108 W HN 0.819 nan 8.180 nan 0.000 0.552 109 N N 5.071 123.191 118.700 -0.966 0.000 2.705 109 N HA -0.307 4.433 4.740 -0.001 0.000 0.255 109 N C 0.253 175.461 175.510 -0.504 0.000 1.008 109 N CA 1.299 53.753 53.050 -0.993 0.000 0.742 109 N CB -0.652 36.750 38.487 -1.808 0.000 0.906 109 N HN 0.726 nan 8.380 nan 0.000 0.541 110 N N -1.985 116.528 118.700 -0.311 0.000 2.900 110 N HA -0.195 4.545 4.740 -0.001 0.000 0.240 110 N C -0.248 175.176 175.510 -0.144 0.000 0.953 110 N CA 1.551 54.486 53.050 -0.192 0.000 0.950 110 N CB -1.123 37.258 38.487 -0.176 0.000 1.102 110 N HN 0.600 nan 8.380 nan 0.000 0.593 111 S N -1.888 113.716 115.700 -0.161 0.000 3.341 111 S HA 0.739 5.209 4.470 -0.001 0.000 0.326 111 S C -0.410 174.129 174.600 -0.102 0.000 1.178 111 S CA 0.417 58.557 58.200 -0.100 0.000 1.002 111 S CB 1.318 64.469 63.200 -0.081 0.000 1.385 111 S HN 0.376 nan 8.310 nan 0.000 0.710 112 T N -1.050 113.454 114.554 -0.082 0.000 2.724 112 T HA 0.638 4.988 4.350 -0.001 0.000 0.274 112 T C -0.258 174.353 174.700 -0.149 0.000 0.984 112 T CA -0.389 61.656 62.100 -0.090 0.000 1.024 112 T CB 0.282 69.163 68.868 0.023 0.000 1.320 112 T HN 0.309 nan 8.240 nan 0.000 0.555 113 F N 0.870 120.896 119.950 0.127 0.000 2.797 113 F HA 0.521 5.048 4.527 -0.000 0.000 0.302 113 F C 1.593 177.423 175.800 0.049 0.000 1.130 113 F CA -0.455 57.600 58.000 0.091 0.000 1.387 113 F CB -0.185 38.837 39.000 0.036 0.000 1.107 113 F HN 0.722 nan 8.300 nan 0.000 0.577 114 A N 0.892 123.805 122.820 0.155 0.000 2.621 114 A HA 0.516 4.836 4.320 -0.001 0.000 0.329 114 A C 0.589 178.193 177.584 0.034 0.000 1.458 114 A CA -0.192 51.901 52.037 0.093 0.000 1.052 114 A CB -0.502 18.550 19.000 0.086 0.000 1.142 114 A HN 0.443 nan 8.150 nan 0.000 0.523 115 L N 0.718 121.948 121.223 0.012 0.000 2.693 115 L HA 0.180 4.519 4.340 -0.001 0.000 0.235 115 L C 1.108 177.890 176.870 -0.146 0.000 1.127 115 L CA 0.155 54.977 54.840 -0.029 0.000 0.914 115 L CB 0.227 42.304 42.059 0.031 0.000 1.193 115 L HN 0.526 nan 8.230 nan 0.000 0.502 116 E N -1.214 118.841 120.200 -0.241 0.000 2.400 116 E HA 0.144 4.493 4.350 -0.001 0.000 0.195 116 E C -0.020 176.076 176.600 -0.840 0.000 1.012 116 E CA 0.527 56.628 56.400 -0.499 0.000 0.875 116 E CB 0.336 29.698 29.700 -0.563 0.000 0.859 116 E HN 0.288 nan 8.360 nan 0.000 0.498 117 H N -0.944 117.941 119.070 -0.307 0.000 2.980 117 H HA 0.422 4.977 4.556 -0.001 0.000 0.367 117 H C -0.214 174.798 175.328 -0.526 0.000 1.206 117 H CA -0.619 55.221 56.048 -0.347 0.000 1.126 117 H CB 1.381 31.065 29.762 -0.130 0.000 1.838 117 H HN 0.024 nan 8.280 nan 0.000 0.552 118 H N 0.000 119.162 119.070 0.153 0.000 2.539 118 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 118 H CA 0.000 56.098 56.048 0.083 0.000 1.023 118 H CB 0.000 29.794 29.762 0.053 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496