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_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.333 177.300 0.055 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 2 M N 1.859 121.527 119.600 0.113 0.000 2.204 2 M HA 0.658 5.138 4.480 0.000 0.000 0.293 2 M C -2.041 174.403 176.300 0.240 0.000 0.994 2 M CA -0.663 54.718 55.300 0.136 0.000 0.925 2 M CB 1.697 34.335 32.600 0.063 0.000 1.577 2 M HN 0.386 nan 8.290 nan 0.000 0.439 3 F N 6.966 126.944 119.950 0.046 0.000 2.493 3 F HA 0.670 5.197 4.527 0.000 0.000 0.329 3 F C -1.666 174.163 175.800 0.049 0.000 1.126 3 F CA -0.943 57.079 58.000 0.037 0.000 0.937 3 F CB 1.062 40.054 39.000 -0.013 0.000 1.146 3 F HN 0.384 nan 8.300 nan 0.000 0.442 4 I N 7.126 127.288 120.570 -0.679 0.000 2.433 4 I HA 0.489 4.659 4.170 0.000 0.000 0.292 4 I C -0.897 174.716 176.117 -0.840 0.000 1.001 4 I CA -1.079 59.871 61.300 -0.583 0.000 1.119 4 I CB 1.405 39.240 38.000 -0.274 0.000 1.289 4 I HN 0.286 nan 8.210 nan 0.000 0.438 5 V N 5.969 125.535 119.914 -0.580 0.000 2.483 5 V HA 0.443 4.563 4.120 0.000 0.000 0.297 5 V C -0.182 175.794 176.094 -0.196 0.000 1.027 5 V CA -0.746 61.351 62.300 -0.337 0.000 0.855 5 V CB 1.895 33.657 31.823 -0.101 0.000 0.995 5 V HN 0.663 nan 8.190 nan 0.000 0.424 6 N N 2.449 121.070 118.700 -0.132 0.000 2.392 6 N HA 0.621 5.361 4.740 0.000 0.000 0.283 6 N C -0.617 174.877 175.510 -0.027 0.000 1.003 6 N CA -0.189 52.808 53.050 -0.089 0.000 0.892 6 N CB 2.503 40.944 38.487 -0.077 0.000 1.193 6 N HN 0.704 nan 8.380 nan 0.000 0.487 7 T N 0.057 114.600 114.554 -0.018 0.000 2.894 7 T HA 0.192 4.543 4.350 0.000 0.000 0.309 7 T C 0.198 174.895 174.700 -0.006 0.000 1.208 7 T CA -0.693 61.404 62.100 -0.005 0.000 1.016 7 T CB 0.769 69.633 68.868 -0.006 0.000 1.192 7 T HN 0.561 nan 8.240 nan 0.000 0.491 8 N N 2.061 120.759 118.700 -0.003 0.000 2.398 8 N HA 0.072 4.812 4.740 0.000 0.000 0.188 8 N C 0.446 175.947 175.510 -0.015 0.000 1.122 8 N CA -0.042 53.006 53.050 -0.004 0.000 0.866 8 N CB -0.251 38.239 38.487 0.004 0.000 0.970 8 N HN 0.301 nan 8.380 nan 0.000 0.462 9 V N 2.480 122.379 119.914 -0.025 0.000 2.740 9 V HA 0.143 4.264 4.120 0.000 0.000 0.303 9 V C -1.926 174.148 176.094 -0.033 0.000 1.054 9 V CA -1.069 61.208 62.300 -0.038 0.000 1.106 9 V CB 0.830 32.617 31.823 -0.061 0.000 0.957 9 V HN 0.166 nan 8.190 nan 0.000 0.486 10 P HA 0.191 nan 4.420 nan 0.000 0.272 10 P C 0.598 177.882 177.300 -0.027 0.000 1.223 10 P CA -0.328 62.758 63.100 -0.023 0.000 0.784 10 P CB 0.577 32.265 31.700 -0.021 0.000 0.923 11 R N 2.174 122.666 120.500 -0.014 0.000 2.091 11 R HA -0.203 4.137 4.340 0.000 0.000 0.238 11 R C 1.923 178.213 176.300 -0.017 0.000 1.136 11 R CA 1.989 58.084 56.100 -0.008 0.000 0.959 11 R CB -0.921 29.383 30.300 0.007 0.000 0.856 11 R HN 0.565 nan 8.270 nan 0.000 0.437 12 A N -0.232 122.578 122.820 -0.017 0.000 2.024 12 A HA -0.121 4.199 4.320 0.000 0.000 0.220 12 A C 1.968 179.532 177.584 -0.035 0.000 1.164 12 A CA 1.838 53.864 52.037 -0.019 0.000 0.643 12 A CB -0.230 18.761 19.000 -0.015 0.000 0.806 12 A HN 0.357 nan 8.150 nan 0.000 0.451 13 S N -0.820 114.850 115.700 -0.051 0.000 2.603 13 S HA 0.151 4.621 4.470 0.000 0.000 0.220 13 S C 0.415 174.939 174.600 -0.127 0.000 0.967 13 S CA -0.048 58.106 58.200 -0.077 0.000 0.920 13 S CB -0.064 63.089 63.200 -0.078 0.000 0.773 13 S HN 0.241 nan 8.310 nan 0.000 0.529 14 V N 5.251 125.093 119.914 -0.120 0.000 2.427 14 V HA 0.238 4.358 4.120 0.000 0.000 0.268 14 V C -1.935 174.097 176.094 -0.104 0.000 1.046 14 V CA -1.871 60.316 62.300 -0.188 0.000 0.970 14 V CB 0.423 32.190 31.823 -0.093 0.000 1.001 14 V HN 0.200 nan 8.190 nan 0.000 0.476 15 P HA 0.249 nan 4.420 nan 0.000 0.277 15 P C -0.597 176.745 177.300 0.069 0.000 1.240 15 P CA -0.612 62.479 63.100 -0.016 0.000 0.798 15 P CB 0.719 32.408 31.700 -0.017 0.000 0.979 16 D N 0.728 121.163 120.400 0.058 0.000 2.525 16 D HA 0.231 4.871 4.640 0.000 0.000 0.235 16 D C 1.636 177.997 176.300 0.102 0.000 1.137 16 D CA 1.884 55.928 54.000 0.073 0.000 0.868 16 D CB -0.029 40.800 40.800 0.048 0.000 1.180 16 D HN 0.729 nan 8.370 nan 0.000 0.465 17 G N 1.696 110.564 108.800 0.113 0.000 2.195 17 G HA2 -0.371 3.589 3.960 0.000 0.000 0.246 17 G HA3 -0.371 3.589 3.960 0.000 0.000 0.246 17 G C 0.948 175.943 174.900 0.158 0.000 0.984 17 G CA 0.257 45.422 45.100 0.109 0.000 0.633 17 G HN 0.465 nan 8.290 nan 0.000 0.525 18 F N 1.053 121.023 119.950 0.034 0.000 2.069 18 F HA 0.071 4.598 4.527 0.000 0.000 0.298 18 F C 2.485 178.320 175.800 0.059 0.000 1.113 18 F CA 2.279 60.306 58.000 0.045 0.000 1.214 18 F CB -0.452 38.578 39.000 0.049 0.000 0.978 18 F HN 0.160 nan 8.300 nan 0.000 0.474 19 L N -0.241 120.995 121.223 0.022 0.000 2.079 19 L HA -0.222 4.118 4.340 0.000 0.000 0.210 19 L C 2.579 179.403 176.870 -0.078 0.000 1.081 19 L CA 1.894 56.693 54.840 -0.068 0.000 0.752 19 L CB -1.398 40.684 42.059 0.038 0.000 0.896 19 L HN 0.075 nan 8.230 nan 0.000 0.433 20 S N -1.199 114.485 115.700 -0.027 0.000 2.368 20 S HA -0.201 4.269 4.470 0.000 0.000 0.224 20 S C 1.921 176.490 174.600 -0.051 0.000 1.029 20 S CA 1.154 59.340 58.200 -0.024 0.000 0.988 20 S CB -0.159 63.044 63.200 0.005 0.000 0.838 20 S HN 0.513 nan 8.310 nan 0.000 0.462 21 E N 1.149 121.313 120.200 -0.061 0.000 2.077 21 E HA -0.129 4.222 4.350 0.000 0.000 0.193 21 E C 1.941 178.457 176.600 -0.140 0.000 0.989 21 E CA 0.896 57.255 56.400 -0.068 0.000 0.800 21 E CB -0.175 29.514 29.700 -0.018 0.000 0.746 21 E HN 0.411 nan 8.360 nan 0.000 0.452 22 L N 0.380 121.448 121.223 -0.258 0.000 2.046 22 L HA -0.187 4.154 4.340 0.000 0.000 0.208 22 L C 2.677 179.454 176.870 -0.156 0.000 1.077 22 L CA 1.657 56.338 54.840 -0.265 0.000 0.747 22 L CB -0.601 41.270 42.059 -0.313 0.000 0.896 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 T N -0.400 114.093 114.554 -0.101 0.000 2.684 23 T HA -0.273 4.077 4.350 0.000 0.000 0.267 23 T C 1.784 176.450 174.700 -0.057 0.000 1.036 23 T CA 1.894 63.959 62.100 -0.058 0.000 1.148 23 T CB -0.305 68.544 68.868 -0.033 0.000 0.863 23 T HN 0.522 nan 8.240 nan 0.000 0.436 24 Q N 0.821 120.589 119.800 -0.053 0.000 2.050 24 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 24 Q C 2.303 178.276 176.000 -0.045 0.000 0.980 24 Q CA 1.129 56.909 55.803 -0.039 0.000 0.840 24 Q CB -0.316 28.405 28.738 -0.027 0.000 0.898 24 Q HN 0.271 nan 8.270 nan 0.000 0.424 25 Q N 0.612 120.373 119.800 -0.064 0.000 2.167 25 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 25 Q C 2.216 178.169 176.000 -0.078 0.000 0.970 25 Q CA 1.055 56.820 55.803 -0.063 0.000 0.855 25 Q CB -0.092 28.601 28.738 -0.075 0.000 0.911 25 Q HN 0.476 nan 8.270 nan 0.000 0.438 26 L N -0.072 121.080 121.223 -0.118 0.000 2.109 26 L HA -0.098 4.242 4.340 0.000 0.000 0.207 26 L C 2.386 179.204 176.870 -0.086 0.000 1.086 26 L CA 0.856 55.610 54.840 -0.144 0.000 0.760 26 L CB -0.548 41.398 42.059 -0.189 0.000 0.910 26 L HN 0.097 nan 8.230 nan 0.000 0.437 27 A N -0.198 122.589 122.820 -0.056 0.000 1.883 27 A HA -0.316 4.004 4.320 0.000 0.000 0.217 27 A C 2.201 179.776 177.584 -0.015 0.000 1.186 27 A CA 2.081 54.101 52.037 -0.029 0.000 0.624 27 A CB -0.598 18.392 19.000 -0.017 0.000 0.822 27 A HN 0.420 nan 8.150 nan 0.000 0.444 28 Q N -0.393 119.399 119.800 -0.014 0.000 2.061 28 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 28 Q C 2.089 178.102 176.000 0.021 0.000 0.984 28 Q CA 2.380 58.183 55.803 0.001 0.000 0.846 28 Q CB -0.497 28.239 28.738 -0.003 0.000 0.902 28 Q HN 0.575 nan 8.270 nan 0.000 0.421 29 A N -0.577 122.264 122.820 0.035 0.000 1.930 29 A HA -0.136 4.184 4.320 0.000 0.000 0.217 29 A C 2.210 179.912 177.584 0.198 0.000 1.175 29 A CA 1.925 54.035 52.037 0.122 0.000 0.627 29 A CB -0.901 18.206 19.000 0.177 0.000 0.815 29 A HN 0.634 nan 8.150 nan 0.000 0.443 30 T N -5.012 109.598 114.554 0.094 0.000 3.057 30 T HA 0.391 4.741 4.350 0.000 0.000 0.254 30 T C 1.475 176.202 174.700 0.045 0.000 1.094 30 T CA 1.129 63.284 62.100 0.092 0.000 1.088 30 T CB 0.121 68.964 68.868 -0.042 0.000 0.934 30 T HN 1.675 nan 8.240 nan 0.000 0.497 31 G N 1.705 110.518 108.800 0.022 0.000 2.162 31 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 31 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 31 G C 0.025 174.917 174.900 -0.013 0.000 0.976 31 G CA 0.167 45.270 45.100 0.005 0.000 0.655 31 G HN 0.628 nan 8.290 nan 0.000 0.533 32 K N 0.688 121.075 120.400 -0.022 0.000 2.098 32 K HA 0.458 4.778 4.320 0.000 0.000 0.261 32 K C -2.541 174.062 176.600 0.006 0.000 0.987 32 K CA -1.890 54.377 56.287 -0.034 0.000 0.916 32 K CB 1.177 33.636 32.500 -0.067 0.000 1.039 32 K HN 0.009 nan 8.250 nan 0.000 0.455 33 P HA 0.032 nan 4.420 nan 0.000 0.268 33 P C -1.911 175.429 177.300 0.066 0.000 1.205 33 P CA -1.079 62.067 63.100 0.077 0.000 0.771 33 P CB 0.103 31.900 31.700 0.162 0.000 0.858 34 P HA -0.168 nan 4.420 nan 0.000 0.220 34 P C 1.086 178.376 177.300 -0.017 0.000 1.148 34 P CA 1.458 64.559 63.100 0.002 0.000 0.803 34 P CB 0.038 31.733 31.700 -0.008 0.000 0.782 35 Q N -1.532 118.236 119.800 -0.053 0.000 2.291 35 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 35 Q C 1.271 177.114 176.000 -0.261 0.000 0.976 35 Q CA 1.307 57.010 55.803 -0.167 0.000 0.875 35 Q CB -0.718 27.863 28.738 -0.261 0.000 0.927 35 Q HN 0.405 nan 8.270 nan 0.000 0.450 36 Y N -0.832 119.427 120.300 -0.068 0.000 2.458 36 Y HA 0.261 4.811 4.550 0.000 0.000 0.256 36 Y C 0.189 176.035 175.900 -0.091 0.000 1.159 36 Y CA -0.437 57.590 58.100 -0.121 0.000 1.261 36 Y CB 0.661 38.995 38.460 -0.211 0.000 1.119 36 Y HN -0.020 nan 8.280 nan 0.000 0.524 37 I N 1.129 121.734 120.570 0.058 0.000 2.371 37 I HA 0.402 4.573 4.170 0.000 0.000 0.290 37 I C 0.093 176.235 176.117 0.042 0.000 1.028 37 I CA -0.621 60.701 61.300 0.037 0.000 1.345 37 I CB 0.867 38.873 38.000 0.010 0.000 1.407 37 I HN -0.026 nan 8.210 nan 0.000 0.501 38 A N 6.953 129.810 122.820 0.062 0.000 2.342 38 A HA 0.812 5.132 4.320 0.000 0.000 0.323 38 A C -0.599 177.044 177.584 0.098 0.000 1.125 38 A CA -0.506 51.572 52.037 0.068 0.000 0.785 38 A CB 1.588 20.629 19.000 0.069 0.000 1.221 38 A HN 0.572 nan 8.150 nan 0.000 0.463 39 V N 0.069 120.040 119.914 0.095 0.000 2.876 39 V HA 0.774 4.894 4.120 0.000 0.000 0.312 39 V C -0.683 175.497 176.094 0.144 0.000 1.085 39 V CA -0.545 61.836 62.300 0.135 0.000 0.945 39 V CB 1.538 33.436 31.823 0.124 0.000 1.017 39 V HN 1.093 nan 8.190 nan 0.000 0.428 40 H N 1.743 120.806 119.070 -0.011 0.000 2.934 40 H HA 0.770 5.326 4.556 0.000 0.000 0.340 40 H C -2.125 173.182 175.328 -0.036 0.000 1.008 40 H CA -0.645 55.390 56.048 -0.022 0.000 1.317 40 H CB 2.303 32.040 29.762 -0.041 0.000 1.670 40 H HN 0.713 nan 8.280 nan 0.000 0.516 41 V N 6.293 126.334 119.914 0.211 0.000 2.448 41 V HA 0.242 4.362 4.120 0.000 0.000 0.295 41 V C -0.457 175.674 176.094 0.061 0.000 1.025 41 V CA -0.695 61.663 62.300 0.097 0.000 0.859 41 V CB 1.648 33.615 31.823 0.240 0.000 0.988 41 V HN 0.543 nan 8.190 nan 0.000 0.431 42 V N 7.658 127.531 119.914 -0.068 0.000 2.305 42 V HA 0.415 4.536 4.120 0.000 0.000 0.275 42 V C -2.149 173.934 176.094 -0.018 0.000 1.020 42 V CA -1.364 60.905 62.300 -0.052 0.000 0.811 42 V CB 1.316 33.046 31.823 -0.155 0.000 1.031 42 V HN 0.710 nan 8.190 nan 0.000 0.439 43 P HA 0.390 nan 4.420 nan 0.000 0.301 43 P C -0.168 177.133 177.300 0.002 0.000 1.309 43 P CA -0.198 62.903 63.100 0.002 0.000 0.782 43 P CB 0.852 32.555 31.700 0.004 0.000 1.282 44 D N -2.558 117.840 120.400 -0.003 0.000 2.882 44 D HA -0.123 4.518 4.640 0.000 0.000 0.229 44 D C -0.094 176.207 176.300 0.002 0.000 1.167 44 D CA 1.055 55.055 54.000 -0.001 0.000 0.759 44 D CB -0.595 40.207 40.800 0.003 0.000 1.088 44 D HN 0.378 nan 8.370 nan 0.000 0.425 45 Q N 0.077 119.878 119.800 0.001 0.000 2.354 45 Q HA 0.321 4.661 4.340 0.000 0.000 0.244 45 Q C 0.688 176.692 176.000 0.008 0.000 0.969 45 Q CA -0.286 55.519 55.803 0.003 0.000 0.885 45 Q CB 1.216 29.953 28.738 -0.000 0.000 1.241 45 Q HN 0.364 nan 8.270 nan 0.000 0.461 46 L N 4.895 126.124 121.223 0.010 0.000 2.312 46 L HA 0.316 4.656 4.340 0.000 0.000 0.287 46 L C -0.580 176.301 176.870 0.018 0.000 1.091 46 L CA 0.192 55.040 54.840 0.012 0.000 0.846 46 L CB -0.268 41.798 42.059 0.011 0.000 1.219 46 L HN 0.631 nan 8.230 nan 0.000 0.439 47 M N 3.791 123.405 119.600 0.024 0.000 2.644 47 M HA 0.823 5.304 4.480 0.000 0.000 0.273 47 M C -1.504 174.825 176.300 0.049 0.000 1.253 47 M CA -0.770 54.552 55.300 0.037 0.000 0.852 47 M CB 2.209 34.837 32.600 0.047 0.000 1.708 47 M HN 0.304 nan 8.290 nan 0.000 0.471 48 A N 1.128 123.984 122.820 0.061 0.000 2.498 48 A HA 0.920 5.240 4.320 0.000 0.000 0.298 48 A C -2.237 175.420 177.584 0.121 0.000 1.075 48 A CA -0.537 51.547 52.037 0.077 0.000 0.714 48 A CB 1.921 20.947 19.000 0.044 0.000 1.299 48 A HN 0.810 nan 8.150 nan 0.000 0.407 49 F N 1.343 121.278 119.950 -0.026 0.000 2.539 49 F HA 0.545 5.073 4.527 0.000 0.000 0.328 49 F C 0.961 176.738 175.800 -0.037 0.000 1.148 49 F CA 0.423 58.393 58.000 -0.050 0.000 0.940 49 F CB 1.786 40.721 39.000 -0.109 0.000 1.194 49 F HN 1.502 nan 8.300 nan 0.000 0.438 50 G N 3.253 112.025 108.800 -0.046 0.000 2.198 50 G HA2 0.030 3.990 3.960 0.000 0.000 0.260 50 G HA3 0.030 3.990 3.960 0.000 0.000 0.260 50 G C 1.122 176.048 174.900 0.043 0.000 1.025 50 G CA 0.666 45.783 45.100 0.029 0.000 0.769 50 G HN 2.209 nan 8.290 nan 0.000 0.507 51 G N -1.922 106.894 108.800 0.027 0.000 2.179 51 G HA2 0.045 4.005 3.960 0.000 0.000 0.260 51 G HA3 0.045 4.005 3.960 0.000 0.000 0.260 51 G C 0.613 175.536 174.900 0.039 0.000 0.977 51 G CA 1.532 46.648 45.100 0.027 0.000 0.641 51 G HN 2.336 nan 8.290 nan 0.000 0.533 52 S N -0.298 115.439 115.700 0.063 0.000 2.549 52 S HA 0.680 5.150 4.470 0.000 0.000 0.297 52 S C 1.188 175.821 174.600 0.055 0.000 1.115 52 S CA 0.765 58.996 58.200 0.053 0.000 1.059 52 S CB 1.729 64.962 63.200 0.053 0.000 1.046 52 S HN 1.370 nan 8.310 nan 0.000 0.506 53 S N 1.838 117.558 115.700 0.033 0.000 2.614 53 S HA 0.304 4.774 4.470 0.000 0.000 0.230 53 S C 0.092 174.699 174.600 0.012 0.000 0.952 53 S CA -0.465 57.751 58.200 0.027 0.000 0.949 53 S CB -0.314 62.896 63.200 0.018 0.000 0.786 53 S HN 0.706 nan 8.310 nan 0.000 0.478 54 E N 3.065 123.269 120.200 0.006 0.000 2.409 54 E HA 0.310 4.660 4.350 0.000 0.000 0.257 54 E C -2.586 173.997 176.600 -0.029 0.000 1.150 54 E CA -1.685 54.706 56.400 -0.016 0.000 0.942 54 E CB -0.162 29.522 29.700 -0.026 0.000 0.979 54 E HN 0.183 nan 8.360 nan 0.000 0.447 55 P HA -0.049 nan 4.420 nan 0.000 0.264 55 P C -0.799 176.447 177.300 -0.090 0.000 1.183 55 P CA 0.202 63.269 63.100 -0.056 0.000 0.763 55 P CB 0.217 31.881 31.700 -0.060 0.000 0.807 56 C N 1.035 120.290 119.300 -0.074 0.000 3.320 56 C HA 0.945 5.405 4.460 0.000 0.000 0.335 56 C C -1.265 173.699 174.990 -0.043 0.000 1.430 56 C CA -0.987 57.961 59.018 -0.118 0.000 1.271 56 C CB 1.181 28.876 27.740 -0.074 0.000 1.609 56 C HN 0.669 nan 8.230 nan 0.000 0.457 57 A N 0.837 123.638 122.820 -0.031 0.000 2.520 57 A HA 0.823 5.143 4.320 0.000 0.000 0.298 57 A C -1.545 176.096 177.584 0.096 0.000 1.051 57 A CA -0.465 51.591 52.037 0.032 0.000 0.690 57 A CB 1.028 20.051 19.000 0.038 0.000 1.281 57 A HN 1.109 nan 8.150 nan 0.000 0.402 58 L N 1.610 122.890 121.223 0.095 0.000 2.325 58 L HA 0.592 4.932 4.340 0.000 0.000 0.281 58 L C -0.689 176.206 176.870 0.041 0.000 1.004 58 L CA -0.515 54.405 54.840 0.134 0.000 0.823 58 L CB 1.450 43.589 42.059 0.134 0.000 1.236 58 L HN 0.807 nan 8.230 nan 0.000 0.415 59 C N 0.869 120.197 119.300 0.047 0.000 2.973 59 C HA 0.898 5.358 4.460 0.000 0.000 0.329 59 C C 0.017 174.980 174.990 -0.046 0.000 1.327 59 C CA -0.763 58.214 59.018 -0.069 0.000 1.632 59 C CB 2.061 29.791 27.740 -0.017 0.000 2.098 59 C HN 0.859 nan 8.230 nan 0.000 0.469 60 S N 0.260 115.902 115.700 -0.097 0.000 2.541 60 S HA 0.796 5.266 4.470 0.000 0.000 0.271 60 S C -1.539 173.130 174.600 0.115 0.000 1.133 60 S CA -0.574 57.640 58.200 0.024 0.000 0.876 60 S CB 1.566 64.864 63.200 0.164 0.000 1.105 60 S HN 0.877 nan 8.310 nan 0.000 0.470 61 L N 1.929 123.221 121.223 0.115 0.000 2.406 61 L HA 0.677 5.018 4.340 0.000 0.000 0.272 61 L C -1.757 175.229 176.870 0.194 0.000 0.980 61 L CA -0.128 54.862 54.840 0.250 0.000 0.831 61 L CB 1.354 43.552 42.059 0.232 0.000 1.253 61 L HN 0.959 nan 8.230 nan 0.000 0.406 62 H N 2.493 121.665 119.070 0.169 0.000 2.469 62 H HA 0.848 5.404 4.556 0.000 0.000 0.342 62 H C -0.770 174.607 175.328 0.082 0.000 1.115 62 H CA -0.211 55.923 56.048 0.143 0.000 1.204 62 H CB 1.949 31.724 29.762 0.022 0.000 1.492 62 H HN 0.624 nan 8.280 nan 0.000 0.499 63 S N 2.344 118.153 115.700 0.183 0.000 2.537 63 S HA 0.404 4.874 4.470 0.000 0.000 0.270 63 S C -1.179 173.446 174.600 0.042 0.000 1.142 63 S CA -0.790 57.450 58.200 0.066 0.000 0.870 63 S CB 0.757 63.975 63.200 0.030 0.000 1.112 63 S HN 0.554 nan 8.310 nan 0.000 0.466 64 I N 4.354 124.896 120.570 -0.046 0.000 2.294 64 I HA 0.500 4.670 4.170 0.000 0.000 0.295 64 I C 1.079 177.170 176.117 -0.045 0.000 1.098 64 I CA 0.731 61.998 61.300 -0.056 0.000 1.277 64 I CB -0.098 37.801 38.000 -0.168 0.000 1.434 64 I HN 1.053 nan 8.210 nan 0.000 0.498 65 G N 5.655 114.457 108.800 0.004 0.000 2.782 65 G HA2 -0.225 3.735 3.960 0.000 0.000 0.228 65 G HA3 -0.225 3.735 3.960 0.000 0.000 0.228 65 G C 0.244 175.162 174.900 0.031 0.000 1.372 65 G CA -0.680 44.425 45.100 0.008 0.000 0.862 65 G HN 0.595 nan 8.290 nan 0.000 0.547 66 K N -2.121 118.301 120.400 0.037 0.000 3.160 66 K HA -0.164 4.156 4.320 0.000 0.000 0.280 66 K C 0.336 177.032 176.600 0.161 0.000 1.154 66 K CA 1.653 57.992 56.287 0.086 0.000 0.822 66 K CB -1.554 31.011 32.500 0.110 0.000 1.239 66 K HN 0.893 nan 8.250 nan 0.000 0.489 67 I N 0.247 120.873 120.570 0.094 0.000 2.436 67 I HA 0.664 4.835 4.170 0.000 0.000 0.289 67 I C 0.901 177.015 176.117 -0.005 0.000 1.010 67 I CA -0.119 61.235 61.300 0.091 0.000 1.098 67 I CB 1.804 39.870 38.000 0.110 0.000 1.266 67 I HN 0.268 nan 8.210 nan 0.000 0.434 68 G N 3.067 111.819 108.800 -0.080 0.000 2.349 68 G HA2 0.410 4.370 3.960 0.000 0.000 0.294 68 G HA3 0.410 4.370 3.960 0.000 0.000 0.294 68 G C 0.410 175.220 174.900 -0.151 0.000 1.380 68 G CA -0.072 44.970 45.100 -0.096 0.000 0.811 68 G HN 0.688 nan 8.290 nan 0.000 0.519 69 G N 0.181 108.911 108.800 -0.116 0.000 2.586 69 G HA2 0.106 4.066 3.960 0.000 0.000 0.218 69 G HA3 0.106 4.066 3.960 0.000 0.000 0.218 69 G C 2.059 176.864 174.900 -0.158 0.000 1.216 69 G CA 2.854 47.883 45.100 -0.119 0.000 0.786 69 G HN 1.670 nan 8.290 nan 0.000 0.583 70 A N -0.061 122.667 122.820 -0.154 0.000 1.898 70 A HA -0.023 4.297 4.320 0.000 0.000 0.216 70 A C 2.378 179.795 177.584 -0.279 0.000 1.181 70 A CA 1.957 53.890 52.037 -0.173 0.000 0.620 70 A CB -0.431 18.489 19.000 -0.133 0.000 0.819 70 A HN 0.496 nan 8.150 nan 0.000 0.442 71 Q N -0.217 119.371 119.800 -0.353 0.000 2.084 71 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 71 Q C 1.777 177.202 176.000 -0.957 0.000 0.978 71 Q CA 1.545 56.956 55.803 -0.652 0.000 0.844 71 Q CB -0.230 28.175 28.738 -0.554 0.000 0.898 71 Q HN 0.629 nan 8.270 nan 0.000 0.426 72 N N 0.484 118.803 118.700 -0.635 0.000 2.188 72 N HA -0.100 4.640 4.740 0.000 0.000 0.184 72 N C 1.492 176.752 175.510 -0.418 0.000 1.018 72 N CA 1.013 53.644 53.050 -0.698 0.000 0.858 72 N CB -0.137 37.910 38.487 -0.732 0.000 0.989 72 N HN 0.191 nan 8.380 nan 0.000 0.426 73 R N 0.012 120.345 120.500 -0.278 0.000 2.092 73 R HA 0.021 4.361 4.340 0.000 0.000 0.231 73 R C 2.224 178.449 176.300 -0.126 0.000 1.119 73 R CA 1.027 57.046 56.100 -0.136 0.000 0.970 73 R CB -0.307 29.930 30.300 -0.105 0.000 0.864 73 R HN 0.139 nan 8.270 nan 0.000 0.440 74 S N -0.160 115.399 115.700 -0.235 0.000 2.368 74 S HA -0.128 4.342 4.470 0.000 0.000 0.224 74 S C 1.685 176.244 174.600 -0.070 0.000 1.029 74 S CA 0.972 59.062 58.200 -0.184 0.000 0.988 74 S CB -0.154 62.883 63.200 -0.272 0.000 0.838 74 S HN 0.272 nan 8.310 nan 0.000 0.462 75 Y N 2.154 122.412 120.300 -0.069 0.000 2.165 75 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 75 Y C 3.026 178.968 175.900 0.070 0.000 1.155 75 Y CA 0.898 58.992 58.100 -0.010 0.000 1.164 75 Y CB -1.260 37.211 38.460 0.018 0.000 0.978 75 Y HN 0.236 nan 8.280 nan 0.000 0.513 76 S N -0.216 115.639 115.700 0.259 0.000 2.368 76 S HA -0.197 4.273 4.470 0.000 0.000 0.225 76 S C 2.073 176.753 174.600 0.134 0.000 1.030 76 S CA 1.379 59.724 58.200 0.241 0.000 0.999 76 S CB -0.224 63.113 63.200 0.228 0.000 0.844 76 S HN 0.423 nan 8.310 nan 0.000 0.459 77 K N 1.207 121.656 120.400 0.081 0.000 2.026 77 K HA -0.029 4.291 4.320 0.000 0.000 0.208 77 K C 2.171 178.802 176.600 0.052 0.000 1.048 77 K CA 0.962 57.279 56.287 0.051 0.000 0.929 77 K CB -0.327 32.186 32.500 0.021 0.000 0.713 77 K HN 0.283 nan 8.250 nan 0.000 0.439 78 L N 1.265 122.522 121.223 0.057 0.000 1.970 78 L HA -0.225 4.115 4.340 0.000 0.000 0.212 78 L C 2.347 179.234 176.870 0.029 0.000 1.071 78 L CA 1.572 56.435 54.840 0.040 0.000 0.751 78 L CB -0.373 41.713 42.059 0.046 0.000 0.889 78 L HN 0.310 nan 8.230 nan 0.000 0.432 79 L N -1.006 120.235 121.223 0.030 0.000 2.056 79 L HA -0.261 4.079 4.340 0.000 0.000 0.207 79 L C 2.745 179.670 176.870 0.090 0.000 1.078 79 L CA 1.185 56.031 54.840 0.010 0.000 0.749 79 L CB -0.696 41.337 42.059 -0.042 0.000 0.901 79 L HN 0.402 nan 8.230 nan 0.000 0.433 80 C N 0.114 119.473 119.300 0.098 0.000 2.425 80 C HA -0.069 4.391 4.460 0.000 0.000 0.277 80 C C 2.921 177.950 174.990 0.065 0.000 1.280 80 C CA 0.702 59.770 59.018 0.084 0.000 1.744 80 C CB -1.595 26.186 27.740 0.068 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.561 109.395 108.800 0.058 0.000 2.421 81 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 81 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 81 G C 1.560 176.500 174.900 0.068 0.000 1.171 81 G CA 0.658 45.786 45.100 0.048 0.000 0.775 81 G HN 0.518 nan 8.290 nan 0.000 0.543 82 L N -0.112 121.165 121.223 0.091 0.000 2.046 82 L HA 0.018 4.358 4.340 0.000 0.000 0.208 82 L C 2.880 179.875 176.870 0.209 0.000 1.077 82 L CA 0.544 55.477 54.840 0.154 0.000 0.747 82 L CB -0.334 41.816 42.059 0.152 0.000 0.896 82 L HN 0.181 nan 8.230 nan 0.000 0.432 83 L N -0.726 120.610 121.223 0.189 0.000 2.141 83 L HA -0.156 4.184 4.340 0.000 0.000 0.209 83 L C 2.788 179.688 176.870 0.051 0.000 1.094 83 L CA 0.932 55.864 54.840 0.155 0.000 0.763 83 L CB -0.692 41.459 42.059 0.153 0.000 0.908 83 L HN 0.231 nan 8.230 nan 0.000 0.437 84 A N -0.143 122.702 122.820 0.041 0.000 1.872 84 A HA -0.215 4.105 4.320 0.000 0.000 0.214 84 A C 2.297 179.883 177.584 0.003 0.000 1.187 84 A CA 1.562 53.602 52.037 0.006 0.000 0.614 84 A CB -0.417 18.586 19.000 0.005 0.000 0.826 84 A HN 0.423 nan 8.150 nan 0.000 0.442 85 E N -0.818 119.397 120.200 0.025 0.000 2.072 85 E HA -0.195 4.155 4.350 0.000 0.000 0.191 85 E C 2.141 178.745 176.600 0.006 0.000 0.985 85 E CA 0.932 57.345 56.400 0.021 0.000 0.801 85 E CB 0.011 29.736 29.700 0.042 0.000 0.750 85 E HN 0.323 nan 8.360 nan 0.000 0.452 86 R N -0.156 120.351 120.500 0.012 0.000 2.112 86 R HA 0.111 4.451 4.340 0.000 0.000 0.216 86 R C 2.126 178.305 176.300 -0.201 0.000 1.080 86 R CA 0.626 56.681 56.100 -0.075 0.000 0.996 86 R CB -0.203 30.073 30.300 -0.040 0.000 0.902 86 R HN 0.287 nan 8.270 nan 0.000 0.449 87 L N 0.128 121.240 121.223 -0.185 0.000 2.693 87 L HA 0.318 4.658 4.340 0.000 0.000 0.235 87 L C 0.011 176.818 176.870 -0.105 0.000 1.127 87 L CA -0.189 54.537 54.840 -0.190 0.000 0.914 87 L CB 0.175 42.109 42.059 -0.207 0.000 1.193 87 L HN 0.056 nan 8.230 nan 0.000 0.502 88 R N 0.772 121.228 120.500 -0.072 0.000 3.525 88 R HA -0.149 4.191 4.340 0.000 0.000 0.276 88 R C -0.350 175.915 176.300 -0.057 0.000 1.116 88 R CA 0.493 56.560 56.100 -0.054 0.000 0.745 88 R CB -2.016 28.253 30.300 -0.052 0.000 1.185 88 R HN 0.316 nan 8.270 nan 0.000 0.454 89 I N 0.717 121.254 120.570 -0.056 0.000 2.353 89 I HA 0.123 4.293 4.170 0.000 0.000 0.293 89 I C 0.789 176.859 176.117 -0.078 0.000 0.992 89 I CA -0.357 60.900 61.300 -0.072 0.000 1.268 89 I CB 1.869 39.831 38.000 -0.065 0.000 1.387 89 I HN 0.016 nan 8.210 nan 0.000 0.478 90 S N 7.822 123.457 115.700 -0.110 0.000 2.533 90 S HA 0.080 4.550 4.470 0.000 0.000 0.282 90 S C -1.543 172.975 174.600 -0.136 0.000 1.304 90 S CA -0.847 57.286 58.200 -0.111 0.000 1.063 90 S CB 0.829 63.952 63.200 -0.129 0.000 0.881 90 S HN 0.466 nan 8.310 nan 0.000 0.493 91 P HA -0.147 nan 4.420 nan 0.000 0.218 91 P C 0.765 177.989 177.300 -0.126 0.000 1.146 91 P CA 1.007 64.064 63.100 -0.072 0.000 0.813 91 P CB -0.037 31.649 31.700 -0.022 0.000 0.778 92 D N -1.608 118.698 120.400 -0.157 0.000 2.349 92 D HA -0.084 4.556 4.640 0.000 0.000 0.224 92 D C 1.024 177.023 176.300 -0.501 0.000 1.029 92 D CA 0.442 54.328 54.000 -0.190 0.000 0.879 92 D CB -0.617 40.125 40.800 -0.096 0.000 0.906 92 D HN 0.157 nan 8.370 nan 0.000 0.528 93 R N 0.016 120.107 120.500 -0.680 0.000 2.652 93 R HA 0.339 4.679 4.340 0.000 0.000 0.372 93 R C -0.886 174.768 176.300 -1.077 0.000 1.104 93 R CA -0.241 55.023 56.100 -1.392 0.000 1.072 93 R CB 1.300 31.102 30.300 -0.831 0.000 1.367 93 R HN 0.009 nan 8.270 nan 0.000 0.577 94 V N 1.182 120.725 119.914 -0.618 0.000 2.588 94 V HA 0.384 4.504 4.120 0.000 0.000 0.304 94 V C -1.093 175.029 176.094 0.046 0.000 1.042 94 V CA -0.881 61.307 62.300 -0.188 0.000 0.877 94 V CB 1.906 33.705 31.823 -0.040 0.000 0.996 94 V HN 0.073 nan 8.190 nan 0.000 0.425 95 Y N 4.351 124.783 120.300 0.220 0.000 2.409 95 Y HA 0.696 5.246 4.550 0.000 0.000 0.343 95 Y C -0.059 175.892 175.900 0.085 0.000 0.973 95 Y CA -1.661 56.553 58.100 0.190 0.000 1.064 95 Y CB 2.014 40.595 38.460 0.201 0.000 1.207 95 Y HN 0.448 nan 8.280 nan 0.000 0.452 96 I N 4.134 124.824 120.570 0.200 0.000 2.439 96 I HA 0.305 4.475 4.170 0.000 0.000 0.285 96 I C -0.764 175.189 176.117 -0.274 0.000 1.021 96 I CA -0.805 60.463 61.300 -0.053 0.000 1.091 96 I CB 1.269 39.184 38.000 -0.141 0.000 1.242 96 I HN 0.463 nan 8.210 nan 0.000 0.439 97 N N 5.777 124.330 118.700 -0.245 0.000 2.422 97 N HA 0.292 5.032 4.740 0.000 0.000 0.264 97 N C -1.130 174.100 175.510 -0.465 0.000 1.063 97 N CA -0.176 52.682 53.050 -0.320 0.000 0.959 97 N CB 0.872 39.219 38.487 -0.233 0.000 1.087 97 N HN 0.332 nan 8.380 nan 0.000 0.483 98 Y N 1.727 121.910 120.300 -0.194 0.000 2.323 98 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 98 Y C -0.355 175.364 175.900 -0.302 0.000 1.092 98 Y CA -0.426 57.608 58.100 -0.110 0.000 1.150 98 Y CB 0.835 39.296 38.460 0.001 0.000 1.200 98 Y HN 0.379 nan 8.280 nan 0.000 0.472 99 Y N 1.406 121.679 120.300 -0.045 0.000 2.338 99 Y HA 0.213 4.764 4.550 0.000 0.000 0.333 99 Y C -0.476 175.440 175.900 0.027 0.000 0.968 99 Y CA -1.317 56.730 58.100 -0.088 0.000 1.123 99 Y CB 1.428 39.677 38.460 -0.352 0.000 1.165 99 Y HN 0.501 nan 8.280 nan 0.000 0.452 100 D N 4.631 125.138 120.400 0.177 0.000 2.411 100 D HA 0.179 4.819 4.640 0.000 0.000 0.225 100 D C -0.516 175.873 176.300 0.148 0.000 1.156 100 D CA -0.161 53.921 54.000 0.137 0.000 0.874 100 D CB 0.561 41.413 40.800 0.087 0.000 1.034 100 D HN 0.340 nan 8.370 nan 0.000 0.502 101 M N 2.599 122.291 119.600 0.154 0.000 2.211 101 M HA 0.170 4.650 4.480 0.000 0.000 0.356 101 M C 0.611 176.969 176.300 0.096 0.000 1.216 101 M CA -0.392 54.995 55.300 0.145 0.000 1.134 101 M CB 0.615 33.308 32.600 0.156 0.000 1.564 101 M HN 0.310 nan 8.290 nan 0.000 0.463 102 N N 1.149 119.907 118.700 0.097 0.000 2.529 102 N HA 0.224 4.964 4.740 0.000 0.000 0.278 102 N C 0.605 176.173 175.510 0.097 0.000 1.146 102 N CA 0.146 53.245 53.050 0.082 0.000 0.980 102 N CB 1.474 40.009 38.487 0.080 0.000 1.124 102 N HN 0.727 nan 8.380 nan 0.000 0.458 103 A N 3.642 126.517 122.820 0.092 0.000 1.978 103 A HA -0.133 4.187 4.320 0.000 0.000 0.220 103 A C 1.975 179.670 177.584 0.186 0.000 1.170 103 A CA 1.970 54.093 52.037 0.143 0.000 0.636 103 A CB -0.679 18.397 19.000 0.127 0.000 0.810 103 A HN 0.790 nan 8.150 nan 0.000 0.448 104 A N -0.419 122.484 122.820 0.138 0.000 2.168 104 A HA -0.064 4.257 4.320 0.000 0.000 0.215 104 A C 1.404 179.054 177.584 0.110 0.000 1.152 104 A CA 1.187 53.297 52.037 0.122 0.000 0.716 104 A CB -0.588 18.473 19.000 0.102 0.000 0.794 104 A HN 0.710 nan 8.150 nan 0.000 0.465 105 N N -0.752 118.017 118.700 0.116 0.000 2.238 105 N HA 0.267 5.007 4.740 0.000 0.000 0.222 105 N C -1.157 174.422 175.510 0.114 0.000 1.133 105 N CA -0.169 52.941 53.050 0.100 0.000 0.854 105 N CB 1.115 39.657 38.487 0.092 0.000 1.041 105 N HN 0.130 nan 8.380 nan 0.000 0.510 106 V N 0.863 120.877 119.914 0.166 0.000 2.409 106 V HA 0.481 4.601 4.120 0.000 0.000 0.290 106 V C 0.475 176.691 176.094 0.203 0.000 1.017 106 V CA -0.995 61.434 62.300 0.216 0.000 0.841 106 V CB 1.365 33.394 31.823 0.343 0.000 1.003 106 V HN 0.126 nan 8.190 nan 0.000 0.426 107 G N 3.126 112.002 108.800 0.127 0.000 2.420 107 G HA2 0.538 4.498 3.960 0.000 0.000 0.284 107 G HA3 0.538 4.498 3.960 0.000 0.000 0.284 107 G C -1.459 173.521 174.900 0.133 0.000 1.177 107 G CA -0.299 44.843 45.100 0.070 0.000 0.841 107 G HN 0.834 nan 8.290 nan 0.000 0.527 108 W N 2.086 123.249 121.300 -0.230 0.000 3.645 108 W HA 0.390 5.050 4.660 0.000 0.000 0.285 108 W C -0.083 176.302 176.519 -0.222 0.000 1.266 108 W CA -0.869 56.340 57.345 -0.227 0.000 1.212 108 W CB 0.529 29.757 29.460 -0.387 0.000 1.306 108 W HN 0.790 nan 8.180 nan 0.000 0.552 109 N N 5.168 123.331 118.700 -0.895 0.000 2.705 109 N HA -0.303 4.437 4.740 0.000 0.000 0.255 109 N C 0.200 175.419 175.510 -0.486 0.000 1.008 109 N CA 1.406 53.892 53.050 -0.940 0.000 0.742 109 N CB -0.698 36.734 38.487 -1.758 0.000 0.906 109 N HN 0.775 nan 8.380 nan 0.000 0.541 110 N N -1.993 116.526 118.700 -0.302 0.000 2.900 110 N HA -0.192 4.548 4.740 0.000 0.000 0.240 110 N C -0.191 175.226 175.510 -0.154 0.000 0.953 110 N CA 1.573 54.507 53.050 -0.194 0.000 0.950 110 N CB -1.116 37.262 38.487 -0.182 0.000 1.102 110 N HN 0.632 nan 8.380 nan 0.000 0.593 111 S N -1.693 113.906 115.700 -0.169 0.000 3.341 111 S HA 0.732 5.202 4.470 0.000 0.000 0.326 111 S C -0.355 174.185 174.600 -0.100 0.000 1.178 111 S CA 0.446 58.579 58.200 -0.112 0.000 1.002 111 S CB 1.392 64.527 63.200 -0.108 0.000 1.385 111 S HN 0.379 nan 8.310 nan 0.000 0.710 112 T N -1.101 113.407 114.554 -0.076 0.000 2.724 112 T HA 0.637 4.987 4.350 0.000 0.000 0.274 112 T C -0.234 174.397 174.700 -0.115 0.000 0.984 112 T CA -0.392 61.667 62.100 -0.068 0.000 1.024 112 T CB 0.283 69.176 68.868 0.042 0.000 1.320 112 T HN 0.320 nan 8.240 nan 0.000 0.555 113 F N 0.939 120.960 119.950 0.119 0.000 2.773 113 F HA 0.527 5.054 4.527 0.000 0.000 0.304 113 F C 1.532 177.367 175.800 0.059 0.000 1.129 113 F CA -0.445 57.604 58.000 0.082 0.000 1.378 113 F CB -0.207 38.801 39.000 0.014 0.000 1.095 113 F HN 0.721 nan 8.300 nan 0.000 0.565 114 A N 0.869 123.800 122.820 0.187 0.000 2.478 114 A HA 0.549 4.869 4.320 0.000 0.000 0.327 114 A C 0.492 178.139 177.584 0.106 0.000 1.431 114 A CA -0.206 51.917 52.037 0.142 0.000 1.014 114 A CB -0.290 18.790 19.000 0.133 0.000 1.143 114 A HN 0.443 nan 8.150 nan 0.000 0.532 115 L N 1.119 122.394 121.223 0.087 0.000 2.858 115 L HA 0.184 4.524 4.340 0.000 0.000 0.251 115 L C 1.209 178.093 176.870 0.025 0.000 1.149 115 L CA 0.140 55.020 54.840 0.066 0.000 0.955 115 L CB 0.269 42.371 42.059 0.072 0.000 1.289 115 L HN 0.561 nan 8.230 nan 0.000 0.542 116 E N -0.906 119.251 120.200 -0.072 0.000 2.250 116 E HA 0.103 4.453 4.350 0.000 0.000 0.192 116 E C 0.026 176.253 176.600 -0.623 0.000 0.986 116 E CA 0.743 56.938 56.400 -0.341 0.000 0.849 116 E CB 0.305 29.727 29.700 -0.463 0.000 0.797 116 E HN 0.281 nan 8.360 nan 0.000 0.482 117 H N -0.453 118.649 119.070 0.053 0.000 2.679 117 H HA 0.450 5.006 4.556 0.000 0.000 0.360 117 H C -0.531 174.824 175.328 0.046 0.000 1.105 117 H CA -0.716 55.319 56.048 -0.022 0.000 1.196 117 H CB 1.403 31.158 29.762 -0.012 0.000 1.636 117 H HN 0.184 nan 8.280 nan 0.000 0.531 118 H N 0.000 119.140 119.070 0.116 0.000 2.539 118 H HA 0.000 4.556 4.556 0.000 0.000 0.296 118 H CA 0.000 56.089 56.048 0.069 0.000 1.023 118 H CB 0.000 29.784 29.762 0.037 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496