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 3l5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALE 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 0.000 177.350 177.300 0.084 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 M N 1.366 121.052 119.600 0.143 0.000 2.205 2 M HA 0.615 5.096 4.480 0.001 0.000 0.344 2 M C -1.795 174.662 176.300 0.262 0.000 1.085 2 M CA -0.694 54.705 55.300 0.164 0.000 1.001 2 M CB 1.016 33.676 32.600 0.099 0.000 1.626 2 M HN 0.404 nan 8.290 nan 0.000 0.442 3 F N 7.025 127.017 119.950 0.070 0.000 2.493 3 F HA 0.634 5.162 4.527 0.002 0.000 0.329 3 F C -1.651 174.191 175.800 0.071 0.000 1.126 3 F CA -0.939 57.094 58.000 0.057 0.000 0.937 3 F CB 1.049 40.045 39.000 -0.008 0.000 1.146 3 F HN 0.387 nan 8.300 nan 0.000 0.442 4 I N 7.414 127.555 120.570 -0.714 0.000 2.465 4 I HA 0.436 4.606 4.170 0.001 0.000 0.291 4 I C -0.979 174.625 176.117 -0.855 0.000 1.014 4 I CA -1.085 59.873 61.300 -0.570 0.000 1.093 4 I CB 1.255 39.105 38.000 -0.250 0.000 1.267 4 I HN 0.431 nan 8.210 nan 0.000 0.431 5 V N 7.566 127.132 119.914 -0.580 0.000 2.444 5 V HA 0.530 4.651 4.120 0.001 0.000 0.294 5 V C -0.651 175.333 176.094 -0.182 0.000 1.022 5 V CA -0.435 61.674 62.300 -0.319 0.000 0.850 5 V CB 1.581 33.372 31.823 -0.053 0.000 0.992 5 V HN 0.751 nan 8.190 nan 0.000 0.426 6 N N 4.169 122.793 118.700 -0.127 0.000 2.400 6 N HA 0.530 5.271 4.740 0.001 0.000 0.288 6 N C -0.754 174.744 175.510 -0.020 0.000 1.024 6 N CA -0.217 52.785 53.050 -0.081 0.000 0.894 6 N CB 2.100 40.545 38.487 -0.069 0.000 1.173 6 N HN 0.751 nan 8.380 nan 0.000 0.487 7 T N -0.029 114.518 114.554 -0.012 0.000 2.889 7 T HA 0.181 4.531 4.350 0.001 0.000 0.315 7 T C 0.107 174.806 174.700 -0.003 0.000 1.291 7 T CA -0.707 61.393 62.100 0.001 0.000 1.028 7 T CB 0.749 69.617 68.868 0.001 0.000 1.235 7 T HN 0.570 nan 8.240 nan 0.000 0.491 8 N N 2.051 120.751 118.700 -0.000 0.000 2.398 8 N HA 0.070 4.810 4.740 0.001 0.000 0.188 8 N C 0.406 175.908 175.510 -0.013 0.000 1.122 8 N CA -0.024 53.025 53.050 -0.002 0.000 0.866 8 N CB -0.291 38.199 38.487 0.006 0.000 0.970 8 N HN 0.318 nan 8.380 nan 0.000 0.462 9 V N 2.359 122.259 119.914 -0.023 0.000 2.673 9 V HA 0.121 4.241 4.120 0.001 0.000 0.303 9 V C -1.949 174.126 176.094 -0.031 0.000 1.046 9 V CA -1.014 61.264 62.300 -0.036 0.000 1.126 9 V CB 0.507 32.295 31.823 -0.058 0.000 0.934 9 V HN 0.140 nan 8.190 nan 0.000 0.487 10 P HA 0.134 nan 4.420 nan 0.000 0.269 10 P C 0.513 177.798 177.300 -0.025 0.000 1.209 10 P CA -0.364 62.723 63.100 -0.022 0.000 0.776 10 P CB 0.544 32.232 31.700 -0.020 0.000 0.876 11 R N 4.064 124.557 120.500 -0.012 0.000 2.117 11 R HA -0.198 4.142 4.340 0.001 0.000 0.243 11 R C 1.820 178.111 176.300 -0.014 0.000 1.143 11 R CA 2.364 58.460 56.100 -0.006 0.000 0.968 11 R CB -1.529 28.776 30.300 0.009 0.000 0.863 11 R HN 0.499 nan 8.270 nan 0.000 0.444 12 A N -0.753 122.058 122.820 -0.015 0.000 2.070 12 A HA -0.053 4.267 4.320 0.001 0.000 0.220 12 A C 1.970 179.536 177.584 -0.031 0.000 1.159 12 A CA 1.681 53.709 52.037 -0.016 0.000 0.656 12 A CB -0.349 18.644 19.000 -0.013 0.000 0.800 12 A HN 0.418 nan 8.150 nan 0.000 0.453 13 S N -0.751 114.921 115.700 -0.047 0.000 2.593 13 S HA 0.148 4.618 4.470 0.001 0.000 0.217 13 S C 0.415 174.945 174.600 -0.117 0.000 0.966 13 S CA -0.117 58.040 58.200 -0.071 0.000 0.914 13 S CB 0.033 63.190 63.200 -0.073 0.000 0.776 13 S HN 0.225 nan 8.310 nan 0.000 0.523 14 V N 5.504 125.351 119.914 -0.113 0.000 2.427 14 V HA 0.208 4.329 4.120 0.001 0.000 0.268 14 V C -1.897 174.141 176.094 -0.095 0.000 1.046 14 V CA -1.851 60.344 62.300 -0.175 0.000 0.970 14 V CB 0.252 32.020 31.823 -0.092 0.000 1.001 14 V HN 0.223 nan 8.190 nan 0.000 0.476 15 P HA 0.183 nan 4.420 nan 0.000 0.275 15 P C -0.566 176.772 177.300 0.064 0.000 1.228 15 P CA -0.547 62.543 63.100 -0.016 0.000 0.786 15 P CB 0.685 32.375 31.700 -0.016 0.000 0.927 16 D N 0.896 121.329 120.400 0.056 0.000 2.487 16 D HA 0.257 4.897 4.640 0.001 0.000 0.243 16 D C 1.599 177.957 176.300 0.097 0.000 1.154 16 D CA 1.762 55.805 54.000 0.072 0.000 0.876 16 D CB -0.094 40.734 40.800 0.047 0.000 1.161 16 D HN 0.715 nan 8.370 nan 0.000 0.478 17 G N 1.954 110.823 108.800 0.115 0.000 2.179 17 G HA2 -0.339 3.621 3.960 0.001 0.000 0.220 17 G HA3 -0.339 3.621 3.960 0.001 0.000 0.220 17 G C 0.830 175.825 174.900 0.158 0.000 0.990 17 G CA 0.103 45.268 45.100 0.109 0.000 0.646 17 G HN 0.462 nan 8.290 nan 0.000 0.517 18 F N 1.282 121.252 119.950 0.033 0.000 2.102 18 F HA 0.203 4.730 4.527 0.000 0.000 0.298 18 F C 2.520 178.352 175.800 0.053 0.000 1.105 18 F CA 2.047 60.071 58.000 0.041 0.000 1.239 18 F CB -0.409 38.618 39.000 0.046 0.000 0.991 18 F HN 0.189 nan 8.300 nan 0.000 0.474 19 L N -0.866 120.362 121.223 0.008 0.000 2.046 19 L HA -0.237 4.103 4.340 0.001 0.000 0.208 19 L C 2.496 179.318 176.870 -0.080 0.000 1.077 19 L CA 1.492 56.284 54.840 -0.079 0.000 0.747 19 L CB -0.960 41.119 42.059 0.033 0.000 0.896 19 L HN 0.059 nan 8.230 nan 0.000 0.432 20 S N -0.697 114.989 115.700 -0.024 0.000 2.383 20 S HA -0.214 4.257 4.470 0.001 0.000 0.227 20 S C 1.875 176.449 174.600 -0.043 0.000 1.026 20 S CA 1.307 59.496 58.200 -0.018 0.000 0.981 20 S CB -0.104 63.102 63.200 0.011 0.000 0.818 20 S HN 0.438 nan 8.310 nan 0.000 0.472 21 E N 1.119 121.286 120.200 -0.056 0.000 2.072 21 E HA -0.085 4.265 4.350 0.001 0.000 0.191 21 E C 1.960 178.481 176.600 -0.131 0.000 0.985 21 E CA 0.755 57.117 56.400 -0.063 0.000 0.801 21 E CB -0.152 29.540 29.700 -0.013 0.000 0.750 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.526 121.601 121.223 -0.247 0.000 2.042 22 L HA -0.197 4.143 4.340 0.001 0.000 0.210 22 L C 2.673 179.446 176.870 -0.162 0.000 1.076 22 L CA 1.681 56.357 54.840 -0.272 0.000 0.749 22 L CB -0.647 41.198 42.059 -0.357 0.000 0.893 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 T N -1.145 113.346 114.554 -0.105 0.000 2.652 23 T HA -0.313 4.038 4.350 0.001 0.000 0.267 23 T C 1.823 176.491 174.700 -0.053 0.000 1.039 23 T CA 1.764 63.830 62.100 -0.056 0.000 1.153 23 T CB -0.205 68.647 68.868 -0.027 0.000 0.863 23 T HN 0.364 nan 8.240 nan 0.000 0.428 24 Q N 0.118 119.888 119.800 -0.050 0.000 2.050 24 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 24 Q C 2.417 178.390 176.000 -0.045 0.000 0.980 24 Q CA 1.109 56.890 55.803 -0.035 0.000 0.840 24 Q CB -0.008 28.716 28.738 -0.024 0.000 0.898 24 Q HN 0.379 nan 8.270 nan 0.000 0.424 25 Q N 0.162 119.923 119.800 -0.065 0.000 2.167 25 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 25 Q C 2.196 178.147 176.000 -0.082 0.000 0.970 25 Q CA 0.927 56.691 55.803 -0.066 0.000 0.855 25 Q CB -0.100 28.590 28.738 -0.080 0.000 0.911 25 Q HN 0.459 nan 8.270 nan 0.000 0.438 26 L N -0.019 121.133 121.223 -0.119 0.000 2.093 26 L HA -0.117 4.224 4.340 0.001 0.000 0.208 26 L C 2.420 179.236 176.870 -0.090 0.000 1.085 26 L CA 0.929 55.683 54.840 -0.143 0.000 0.755 26 L CB -0.573 41.385 42.059 -0.168 0.000 0.904 26 L HN 0.107 nan 8.230 nan 0.000 0.435 27 A N -0.317 122.469 122.820 -0.058 0.000 1.877 27 A HA -0.295 4.026 4.320 0.001 0.000 0.216 27 A C 2.199 179.768 177.584 -0.026 0.000 1.186 27 A CA 1.955 53.971 52.037 -0.034 0.000 0.620 27 A CB -0.548 18.443 19.000 -0.015 0.000 0.822 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 Q N -0.162 119.625 119.800 -0.021 0.000 2.050 28 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 28 Q C 2.028 178.033 176.000 0.008 0.000 0.980 28 Q CA 2.276 58.074 55.803 -0.008 0.000 0.840 28 Q CB -0.606 28.127 28.738 -0.008 0.000 0.898 28 Q HN 0.554 nan 8.270 nan 0.000 0.424 29 A N -0.689 122.141 122.820 0.017 0.000 1.969 29 A HA -0.118 4.203 4.320 0.001 0.000 0.218 29 A C 2.108 179.777 177.584 0.142 0.000 1.169 29 A CA 1.929 54.020 52.037 0.090 0.000 0.635 29 A CB -0.759 18.317 19.000 0.126 0.000 0.810 29 A HN 0.596 nan 8.150 nan 0.000 0.445 30 T N -4.908 109.680 114.554 0.056 0.000 3.040 30 T HA 0.408 4.759 4.350 0.001 0.000 0.250 30 T C 1.256 175.957 174.700 0.002 0.000 1.058 30 T CA 1.007 63.138 62.100 0.052 0.000 0.988 30 T CB 0.047 68.891 68.868 -0.040 0.000 0.993 30 T HN 1.674 nan 8.240 nan 0.000 0.519 31 G N 1.639 110.434 108.800 -0.009 0.000 2.246 31 G HA2 -0.235 3.725 3.960 0.001 0.000 0.273 31 G HA3 -0.235 3.725 3.960 0.001 0.000 0.273 31 G C -0.270 174.597 174.900 -0.056 0.000 1.055 31 G CA 0.230 45.314 45.100 -0.026 0.000 0.851 31 G HN 0.692 nan 8.290 nan 0.000 0.500 32 K N -0.177 120.184 120.400 -0.064 0.000 2.328 32 K HA 0.553 4.874 4.320 0.001 0.000 0.246 32 K C -2.694 173.890 176.600 -0.026 0.000 0.955 32 K CA -2.336 53.890 56.287 -0.102 0.000 0.817 32 K CB 2.233 34.626 32.500 -0.179 0.000 1.208 32 K HN -0.063 nan 8.250 nan 0.000 0.432 33 P HA 0.015 nan 4.420 nan 0.000 0.268 33 P C -2.050 175.331 177.300 0.135 0.000 1.205 33 P CA -1.085 62.084 63.100 0.115 0.000 0.771 33 P CB 0.191 32.020 31.700 0.215 0.000 0.858 34 P HA -0.148 nan 4.420 nan 0.000 0.225 34 P C 0.985 178.311 177.300 0.042 0.000 1.148 34 P CA 1.285 64.413 63.100 0.046 0.000 0.779 34 P CB 0.135 31.848 31.700 0.020 0.000 0.780 35 Q N -1.276 118.541 119.800 0.028 0.000 2.291 35 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 35 Q C 1.588 177.496 176.000 -0.154 0.000 0.976 35 Q CA 1.360 57.119 55.803 -0.073 0.000 0.875 35 Q CB -0.868 27.781 28.738 -0.147 0.000 0.927 35 Q HN 0.417 nan 8.270 nan 0.000 0.450 36 Y N -0.588 119.663 120.300 -0.082 0.000 2.517 36 Y HA 0.046 4.597 4.550 0.000 0.000 0.281 36 Y C 0.302 176.154 175.900 -0.079 0.000 1.125 36 Y CA -0.312 57.714 58.100 -0.124 0.000 1.283 36 Y CB 0.601 38.962 38.460 -0.166 0.000 1.042 36 Y HN 0.010 nan 8.280 nan 0.000 0.547 37 I N 1.033 121.655 120.570 0.086 0.000 2.371 37 I HA 0.314 4.485 4.170 0.001 0.000 0.290 37 I C 0.303 176.451 176.117 0.051 0.000 1.028 37 I CA -0.781 60.552 61.300 0.056 0.000 1.345 37 I CB 0.226 38.243 38.000 0.028 0.000 1.407 37 I HN -0.079 nan 8.210 nan 0.000 0.501 38 A N 7.226 130.087 122.820 0.068 0.000 2.331 38 A HA 0.786 5.107 4.320 0.001 0.000 0.320 38 A C -0.430 177.217 177.584 0.106 0.000 1.138 38 A CA -0.507 51.574 52.037 0.073 0.000 0.790 38 A CB 1.609 20.650 19.000 0.070 0.000 1.206 38 A HN 0.614 nan 8.150 nan 0.000 0.470 39 V N 0.242 120.218 119.914 0.102 0.000 2.876 39 V HA 0.792 4.912 4.120 0.001 0.000 0.312 39 V C -0.682 175.512 176.094 0.167 0.000 1.085 39 V CA -0.539 61.851 62.300 0.149 0.000 0.945 39 V CB 1.590 33.483 31.823 0.117 0.000 1.017 39 V HN 1.079 nan 8.190 nan 0.000 0.428 40 H N 1.876 120.960 119.070 0.023 0.000 3.017 40 H HA 0.747 5.303 4.556 -0.000 0.000 0.340 40 H C -2.169 173.157 175.328 -0.003 0.000 1.014 40 H CA -0.588 55.461 56.048 0.003 0.000 1.341 40 H CB 2.301 32.049 29.762 -0.024 0.000 1.739 40 H HN 0.725 nan 8.280 nan 0.000 0.506 41 V N 6.083 126.099 119.914 0.169 0.000 2.487 41 V HA 0.268 4.389 4.120 0.001 0.000 0.298 41 V C -0.426 175.675 176.094 0.012 0.000 1.028 41 V CA -0.728 61.616 62.300 0.073 0.000 0.860 41 V CB 1.691 33.664 31.823 0.249 0.000 0.991 41 V HN 0.532 nan 8.190 nan 0.000 0.427 42 V N 7.358 127.215 119.914 -0.094 0.000 2.305 42 V HA 0.385 4.505 4.120 0.001 0.000 0.275 42 V C -2.155 173.924 176.094 -0.025 0.000 1.020 42 V CA -1.352 60.905 62.300 -0.073 0.000 0.811 42 V CB 1.432 33.151 31.823 -0.173 0.000 1.031 42 V HN 0.709 nan 8.190 nan 0.000 0.439 43 P HA 0.376 nan 4.420 nan 0.000 0.282 43 P C -0.216 177.085 177.300 0.001 0.000 1.287 43 P CA -0.047 63.054 63.100 0.001 0.000 0.792 43 P CB 0.787 32.489 31.700 0.005 0.000 1.163 44 D N -2.879 117.519 120.400 -0.003 0.000 2.945 44 D HA -0.110 4.531 4.640 0.001 0.000 0.225 44 D C -0.124 176.178 176.300 0.003 0.000 1.158 44 D CA 1.034 55.034 54.000 0.000 0.000 0.805 44 D CB -0.865 39.938 40.800 0.004 0.000 1.098 44 D HN 0.389 nan 8.370 nan 0.000 0.426 45 Q N 0.033 119.834 119.800 0.002 0.000 2.299 45 Q HA 0.389 4.730 4.340 0.001 0.000 0.246 45 Q C 0.358 176.363 176.000 0.009 0.000 0.935 45 Q CA -0.627 55.178 55.803 0.005 0.000 0.887 45 Q CB 1.253 29.992 28.738 0.002 0.000 1.223 45 Q HN 0.242 nan 8.270 nan 0.000 0.439 46 L N 4.674 125.904 121.223 0.011 0.000 2.334 46 L HA 0.315 4.655 4.340 0.001 0.000 0.286 46 L C -0.599 176.283 176.870 0.020 0.000 1.108 46 L CA 0.502 55.350 54.840 0.014 0.000 0.875 46 L CB -0.469 41.597 42.059 0.012 0.000 1.246 46 L HN 0.625 nan 8.230 nan 0.000 0.439 47 M N 3.639 123.256 119.600 0.027 0.000 2.622 47 M HA 0.969 5.449 4.480 0.001 0.000 0.276 47 M C -1.362 174.969 176.300 0.052 0.000 1.265 47 M CA -0.764 54.560 55.300 0.040 0.000 0.850 47 M CB 2.036 34.667 32.600 0.051 0.000 1.720 47 M HN 0.359 nan 8.290 nan 0.000 0.465 48 A N 1.182 124.041 122.820 0.065 0.000 2.475 48 A HA 0.909 5.230 4.320 0.001 0.000 0.301 48 A C -2.237 175.422 177.584 0.125 0.000 1.059 48 A CA -0.525 51.561 52.037 0.082 0.000 0.710 48 A CB 1.848 20.877 19.000 0.048 0.000 1.288 48 A HN 0.832 nan 8.150 nan 0.000 0.408 49 F N 1.316 121.254 119.950 -0.019 0.000 2.536 49 F HA 0.549 5.076 4.527 0.001 0.000 0.322 49 F C 0.998 176.779 175.800 -0.032 0.000 1.144 49 F CA 0.386 58.363 58.000 -0.039 0.000 0.924 49 F CB 1.907 40.850 39.000 -0.095 0.000 1.181 49 F HN 1.501 nan 8.300 nan 0.000 0.438 50 G N 3.162 111.963 108.800 0.002 0.000 2.203 50 G HA2 0.006 3.966 3.960 0.001 0.000 0.263 50 G HA3 0.006 3.966 3.960 0.001 0.000 0.263 50 G C 1.127 176.061 174.900 0.057 0.000 1.012 50 G CA 0.729 45.868 45.100 0.065 0.000 0.749 50 G HN 2.232 nan 8.290 nan 0.000 0.512 51 G N -1.986 106.837 108.800 0.040 0.000 2.179 51 G HA2 0.055 4.015 3.960 0.001 0.000 0.260 51 G HA3 0.055 4.015 3.960 0.001 0.000 0.260 51 G C 0.488 175.415 174.900 0.044 0.000 0.977 51 G CA 1.432 46.552 45.100 0.033 0.000 0.641 51 G HN 2.243 nan 8.290 nan 0.000 0.533 52 S N -0.290 115.451 115.700 0.068 0.000 2.501 52 S HA 0.677 5.147 4.470 0.001 0.000 0.301 52 S C 1.178 175.814 174.600 0.059 0.000 1.096 52 S CA 0.728 58.962 58.200 0.056 0.000 1.063 52 S CB 1.634 64.866 63.200 0.053 0.000 1.042 52 S HN 1.336 nan 8.310 nan 0.000 0.494 53 S N 2.489 118.210 115.700 0.036 0.000 2.614 53 S HA 0.275 4.745 4.470 0.001 0.000 0.230 53 S C 0.191 174.800 174.600 0.015 0.000 0.952 53 S CA -0.544 57.674 58.200 0.030 0.000 0.949 53 S CB -0.215 62.997 63.200 0.021 0.000 0.786 53 S HN 0.697 nan 8.310 nan 0.000 0.478 54 E N 2.974 123.179 120.200 0.008 0.000 2.425 54 E HA 0.235 4.586 4.350 0.001 0.000 0.258 54 E C -2.554 174.030 176.600 -0.026 0.000 1.151 54 E CA -2.113 54.279 56.400 -0.014 0.000 0.958 54 E CB -0.386 29.299 29.700 -0.025 0.000 0.968 54 E HN 0.183 nan 8.360 nan 0.000 0.451 55 P HA -0.068 nan 4.420 nan 0.000 0.262 55 P C -0.504 176.744 177.300 -0.087 0.000 1.182 55 P CA 0.372 63.440 63.100 -0.054 0.000 0.761 55 P CB 0.234 31.898 31.700 -0.059 0.000 0.795 56 C N 1.418 120.678 119.300 -0.067 0.000 3.332 56 C HA 0.949 5.409 4.460 0.001 0.000 0.329 56 C C -1.132 173.839 174.990 -0.031 0.000 1.434 56 C CA -1.062 57.894 59.018 -0.104 0.000 1.314 56 C CB 1.250 28.954 27.740 -0.059 0.000 1.664 56 C HN 0.638 nan 8.230 nan 0.000 0.457 57 A N 0.860 123.671 122.820 -0.016 0.000 2.488 57 A HA 0.830 5.150 4.320 0.001 0.000 0.298 57 A C -1.456 176.191 177.584 0.104 0.000 1.044 57 A CA -0.486 51.576 52.037 0.042 0.000 0.693 57 A CB 0.988 20.016 19.000 0.048 0.000 1.272 57 A HN 1.091 nan 8.150 nan 0.000 0.402 58 L N 1.453 122.734 121.223 0.097 0.000 2.325 58 L HA 0.594 4.934 4.340 0.001 0.000 0.281 58 L C -0.783 176.106 176.870 0.033 0.000 1.004 58 L CA -0.526 54.388 54.840 0.124 0.000 0.823 58 L CB 1.479 43.612 42.059 0.124 0.000 1.236 58 L HN 0.740 nan 8.230 nan 0.000 0.415 59 C N 0.950 120.268 119.300 0.029 0.000 2.779 59 C HA 0.800 5.261 4.460 0.001 0.000 0.314 59 C C 0.121 175.055 174.990 -0.095 0.000 1.231 59 C CA -0.635 58.325 59.018 -0.098 0.000 1.652 59 C CB 2.153 29.888 27.740 -0.008 0.000 2.198 59 C HN 0.812 nan 8.230 nan 0.000 0.483 60 S N 0.823 116.422 115.700 -0.169 0.000 2.536 60 S HA 0.771 5.241 4.470 0.001 0.000 0.287 60 S C -1.364 173.254 174.600 0.031 0.000 1.101 60 S CA -0.420 57.764 58.200 -0.026 0.000 0.950 60 S CB 1.613 64.911 63.200 0.163 0.000 1.056 60 S HN 0.604 nan 8.310 nan 0.000 0.481 61 L N 3.453 124.694 121.223 0.029 0.000 2.372 61 L HA 0.585 4.925 4.340 0.001 0.000 0.274 61 L C -1.636 175.327 176.870 0.154 0.000 0.988 61 L CA -0.161 54.793 54.840 0.191 0.000 0.833 61 L CB 0.964 43.130 42.059 0.178 0.000 1.236 61 L HN 0.720 nan 8.230 nan 0.000 0.410 62 H N 2.456 121.653 119.070 0.212 0.000 2.459 62 H HA 0.813 5.369 4.556 0.000 0.000 0.332 62 H C -0.713 174.689 175.328 0.123 0.000 1.094 62 H CA -0.358 55.811 56.048 0.201 0.000 1.224 62 H CB 1.911 31.742 29.762 0.115 0.000 1.449 62 H HN 0.548 nan 8.280 nan 0.000 0.484 63 S N 2.208 118.036 115.700 0.214 0.000 2.536 63 S HA 0.408 4.878 4.470 0.001 0.000 0.271 63 S C -0.910 173.733 174.600 0.073 0.000 1.134 63 S CA -0.790 57.469 58.200 0.099 0.000 0.897 63 S CB 0.698 63.932 63.200 0.058 0.000 1.094 63 S HN 0.563 nan 8.310 nan 0.000 0.473 64 I N 4.548 125.114 120.570 -0.007 0.000 2.311 64 I HA 0.458 4.628 4.170 0.001 0.000 0.297 64 I C 1.112 177.207 176.117 -0.038 0.000 1.131 64 I CA 0.661 61.946 61.300 -0.026 0.000 1.289 64 I CB -0.420 37.514 38.000 -0.110 0.000 1.446 64 I HN 0.994 nan 8.210 nan 0.000 0.524 65 G N 5.416 114.220 108.800 0.007 0.000 2.782 65 G HA2 -0.226 3.734 3.960 0.001 0.000 0.228 65 G HA3 -0.226 3.734 3.960 0.001 0.000 0.228 65 G C 0.327 175.242 174.900 0.024 0.000 1.372 65 G CA -0.620 44.483 45.100 0.004 0.000 0.862 65 G HN 0.586 nan 8.290 nan 0.000 0.547 66 K N -2.173 118.243 120.400 0.027 0.000 3.281 66 K HA -0.168 4.153 4.320 0.001 0.000 0.295 66 K C 0.447 177.136 176.600 0.149 0.000 1.233 66 K CA 1.692 58.024 56.287 0.075 0.000 0.866 66 K CB -1.470 31.083 32.500 0.088 0.000 1.265 66 K HN 0.842 nan 8.250 nan 0.000 0.482 67 I N 0.401 121.023 120.570 0.086 0.000 2.433 67 I HA 0.663 4.833 4.170 0.001 0.000 0.292 67 I C 0.941 177.043 176.117 -0.024 0.000 1.001 67 I CA -0.104 61.240 61.300 0.073 0.000 1.119 67 I CB 1.692 39.751 38.000 0.098 0.000 1.289 67 I HN 0.253 nan 8.210 nan 0.000 0.438 68 G N 3.043 111.779 108.800 -0.107 0.000 2.349 68 G HA2 0.400 4.361 3.960 0.001 0.000 0.294 68 G HA3 0.400 4.361 3.960 0.001 0.000 0.294 68 G C 0.382 175.174 174.900 -0.180 0.000 1.380 68 G CA -0.103 44.925 45.100 -0.119 0.000 0.811 68 G HN 0.696 nan 8.290 nan 0.000 0.519 69 G N 0.130 108.847 108.800 -0.138 0.000 2.545 69 G HA2 0.135 4.095 3.960 0.001 0.000 0.217 69 G HA3 0.135 4.095 3.960 0.001 0.000 0.217 69 G C 2.053 176.845 174.900 -0.180 0.000 1.218 69 G CA 2.797 47.812 45.100 -0.141 0.000 0.787 69 G HN 1.668 nan 8.290 nan 0.000 0.571 70 A N -0.047 122.671 122.820 -0.169 0.000 1.898 70 A HA -0.012 4.308 4.320 0.001 0.000 0.216 70 A C 2.371 179.784 177.584 -0.286 0.000 1.181 70 A CA 1.923 53.851 52.037 -0.183 0.000 0.620 70 A CB -0.419 18.497 19.000 -0.141 0.000 0.819 70 A HN 0.487 nan 8.150 nan 0.000 0.442 71 Q N -0.255 119.333 119.800 -0.354 0.000 2.084 71 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 71 Q C 1.806 177.232 176.000 -0.958 0.000 0.978 71 Q CA 1.555 56.983 55.803 -0.625 0.000 0.844 71 Q CB -0.225 28.210 28.738 -0.505 0.000 0.898 71 Q HN 0.616 nan 8.270 nan 0.000 0.426 72 N N 0.458 118.755 118.700 -0.672 0.000 2.188 72 N HA -0.096 4.644 4.740 0.001 0.000 0.184 72 N C 1.515 176.743 175.510 -0.470 0.000 1.018 72 N CA 1.002 53.593 53.050 -0.764 0.000 0.858 72 N CB -0.131 37.861 38.487 -0.825 0.000 0.989 72 N HN 0.183 nan 8.380 nan 0.000 0.426 73 R N 0.017 120.329 120.500 -0.313 0.000 2.096 73 R HA -0.009 4.331 4.340 0.001 0.000 0.235 73 R C 2.212 178.434 176.300 -0.130 0.000 1.127 73 R CA 1.105 57.111 56.100 -0.155 0.000 0.968 73 R CB -0.352 29.875 30.300 -0.122 0.000 0.861 73 R HN 0.145 nan 8.270 nan 0.000 0.440 74 S N -0.158 115.401 115.700 -0.234 0.000 2.368 74 S HA -0.124 4.346 4.470 0.001 0.000 0.224 74 S C 1.688 176.263 174.600 -0.041 0.000 1.029 74 S CA 0.939 59.037 58.200 -0.171 0.000 0.988 74 S CB -0.143 62.903 63.200 -0.257 0.000 0.838 74 S HN 0.279 nan 8.310 nan 0.000 0.462 75 Y N 2.010 122.286 120.300 -0.040 0.000 2.224 75 Y HA 0.010 4.561 4.550 0.001 0.000 0.289 75 Y C 3.020 178.976 175.900 0.093 0.000 1.146 75 Y CA 0.750 58.867 58.100 0.028 0.000 1.182 75 Y CB -1.249 37.276 38.460 0.109 0.000 0.983 75 Y HN 0.232 nan 8.280 nan 0.000 0.524 76 S N -0.272 115.591 115.700 0.271 0.000 2.368 76 S HA -0.186 4.285 4.470 0.001 0.000 0.224 76 S C 2.080 176.760 174.600 0.132 0.000 1.029 76 S CA 1.347 59.694 58.200 0.244 0.000 0.988 76 S CB -0.199 63.133 63.200 0.221 0.000 0.838 76 S HN 0.428 nan 8.310 nan 0.000 0.462 77 K N 0.767 121.215 120.400 0.081 0.000 2.057 77 K HA -0.090 4.230 4.320 0.001 0.000 0.207 77 K C 2.161 178.791 176.600 0.049 0.000 1.049 77 K CA 1.094 57.410 56.287 0.049 0.000 0.931 77 K CB -0.245 32.266 32.500 0.020 0.000 0.714 77 K HN 0.240 nan 8.250 nan 0.000 0.440 78 L N 1.288 122.546 121.223 0.058 0.000 2.027 78 L HA -0.111 4.230 4.340 0.001 0.000 0.206 78 L C 1.939 178.820 176.870 0.018 0.000 1.074 78 L CA 1.547 56.409 54.840 0.037 0.000 0.745 78 L CB -0.284 41.803 42.059 0.047 0.000 0.898 78 L HN 0.199 nan 8.230 nan 0.000 0.433 79 L N -1.689 119.546 121.223 0.020 0.000 2.131 79 L HA -0.185 4.156 4.340 0.001 0.000 0.206 79 L C 2.576 179.484 176.870 0.063 0.000 1.087 79 L CA 0.929 55.757 54.840 -0.019 0.000 0.767 79 L CB -0.711 41.304 42.059 -0.073 0.000 0.917 79 L HN 0.354 nan 8.230 nan 0.000 0.441 80 C N 0.221 119.569 119.300 0.079 0.000 2.425 80 C HA -0.088 4.372 4.460 0.001 0.000 0.277 80 C C 2.916 177.937 174.990 0.052 0.000 1.280 80 C CA 0.876 59.936 59.018 0.069 0.000 1.744 80 C CB -1.483 26.292 27.740 0.059 0.000 1.989 80 C HN 0.702 nan 8.230 nan 0.000 0.491 81 G N 0.369 109.196 108.800 0.045 0.000 2.440 81 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 81 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 81 G C 1.554 176.486 174.900 0.054 0.000 1.154 81 G CA 0.688 45.811 45.100 0.038 0.000 0.767 81 G HN 0.528 nan 8.290 nan 0.000 0.552 82 L N -0.201 121.066 121.223 0.073 0.000 2.109 82 L HA 0.083 4.423 4.340 0.001 0.000 0.207 82 L C 2.848 179.828 176.870 0.183 0.000 1.086 82 L CA 0.390 55.308 54.840 0.130 0.000 0.760 82 L CB -0.276 41.857 42.059 0.125 0.000 0.910 82 L HN 0.175 nan 8.230 nan 0.000 0.437 83 L N -0.684 120.636 121.223 0.162 0.000 2.141 83 L HA -0.137 4.203 4.340 0.001 0.000 0.209 83 L C 2.804 179.698 176.870 0.039 0.000 1.094 83 L CA 0.913 55.833 54.840 0.133 0.000 0.763 83 L CB -0.645 41.494 42.059 0.133 0.000 0.908 83 L HN 0.228 nan 8.230 nan 0.000 0.437 84 A N -0.104 122.734 122.820 0.031 0.000 1.872 84 A HA -0.227 4.093 4.320 0.001 0.000 0.214 84 A C 2.270 179.853 177.584 -0.003 0.000 1.187 84 A CA 1.660 53.697 52.037 -0.000 0.000 0.614 84 A CB -0.398 18.602 19.000 -0.001 0.000 0.826 84 A HN 0.431 nan 8.150 nan 0.000 0.442 85 E N -0.929 119.282 120.200 0.018 0.000 2.072 85 E HA -0.173 4.177 4.350 0.001 0.000 0.190 85 E C 2.122 178.721 176.600 -0.001 0.000 0.982 85 E CA 0.860 57.269 56.400 0.015 0.000 0.803 85 E CB 0.033 29.754 29.700 0.035 0.000 0.755 85 E HN 0.322 nan 8.360 nan 0.000 0.453 86 R N -0.247 120.253 120.500 -0.000 0.000 2.128 86 R HA 0.140 4.480 4.340 0.001 0.000 0.211 86 R C 2.061 178.249 176.300 -0.187 0.000 1.067 86 R CA 0.566 56.620 56.100 -0.076 0.000 1.010 86 R CB -0.074 30.195 30.300 -0.050 0.000 0.922 86 R HN 0.283 nan 8.270 nan 0.000 0.457 87 L N 0.147 121.266 121.223 -0.173 0.000 2.766 87 L HA 0.312 4.652 4.340 0.001 0.000 0.242 87 L C 0.071 176.880 176.870 -0.100 0.000 1.136 87 L CA -0.181 54.551 54.840 -0.180 0.000 0.933 87 L CB 0.257 42.196 42.059 -0.199 0.000 1.241 87 L HN 0.044 nan 8.230 nan 0.000 0.522 88 R N 0.862 121.320 120.500 -0.070 0.000 3.525 88 R HA -0.148 4.192 4.340 0.001 0.000 0.276 88 R C -0.332 175.934 176.300 -0.057 0.000 1.116 88 R CA 0.576 56.644 56.100 -0.054 0.000 0.745 88 R CB -2.180 28.089 30.300 -0.052 0.000 1.185 88 R HN 0.332 nan 8.270 nan 0.000 0.454 89 I N 0.546 121.083 120.570 -0.056 0.000 2.331 89 I HA 0.092 4.263 4.170 0.001 0.000 0.292 89 I C 1.123 177.194 176.117 -0.077 0.000 0.998 89 I CA -0.269 60.989 61.300 -0.070 0.000 1.267 89 I CB 1.753 39.714 38.000 -0.063 0.000 1.386 89 I HN 0.019 nan 8.210 nan 0.000 0.476 90 S N 7.254 122.891 115.700 -0.105 0.000 2.533 90 S HA 0.160 4.630 4.470 0.001 0.000 0.282 90 S C -1.453 173.066 174.600 -0.136 0.000 1.304 90 S CA -1.031 57.104 58.200 -0.109 0.000 1.063 90 S CB 0.836 63.962 63.200 -0.123 0.000 0.881 90 S HN 0.373 nan 8.310 nan 0.000 0.493 91 P HA -0.113 nan 4.420 nan 0.000 0.219 91 P C 0.580 177.804 177.300 -0.127 0.000 1.146 91 P CA 1.084 64.139 63.100 -0.075 0.000 0.808 91 P CB -0.064 31.619 31.700 -0.028 0.000 0.779 92 D N -1.556 118.748 120.400 -0.159 0.000 2.336 92 D HA -0.075 4.565 4.640 0.001 0.000 0.229 92 D C 0.928 176.929 176.300 -0.499 0.000 1.061 92 D CA 0.369 54.251 54.000 -0.197 0.000 0.875 92 D CB -0.592 40.145 40.800 -0.106 0.000 0.904 92 D HN 0.163 nan 8.370 nan 0.000 0.525 93 R N 0.061 120.162 120.500 -0.665 0.000 2.700 93 R HA 0.334 4.674 4.340 0.001 0.000 0.377 93 R C -0.874 174.825 176.300 -1.001 0.000 1.130 93 R CA -0.266 55.021 56.100 -1.356 0.000 1.055 93 R CB 1.379 31.187 30.300 -0.819 0.000 1.387 93 R HN 0.001 nan 8.270 nan 0.000 0.580 94 V N 1.339 120.914 119.914 -0.565 0.000 2.487 94 V HA 0.370 4.490 4.120 0.001 0.000 0.298 94 V C -1.011 175.111 176.094 0.047 0.000 1.028 94 V CA -0.883 61.323 62.300 -0.157 0.000 0.860 94 V CB 1.714 33.519 31.823 -0.030 0.000 0.991 94 V HN 0.095 nan 8.190 nan 0.000 0.427 95 Y N 4.451 124.898 120.300 0.246 0.000 2.377 95 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 95 Y C 0.073 176.020 175.900 0.078 0.000 1.011 95 Y CA -1.585 56.626 58.100 0.185 0.000 1.093 95 Y CB 1.868 40.437 38.460 0.182 0.000 1.201 95 Y HN 0.438 nan 8.280 nan 0.000 0.455 96 I N 4.009 124.695 120.570 0.194 0.000 2.447 96 I HA 0.303 4.473 4.170 0.001 0.000 0.287 96 I C -0.772 175.190 176.117 -0.258 0.000 1.023 96 I CA -0.860 60.403 61.300 -0.061 0.000 1.083 96 I CB 1.367 39.276 38.000 -0.152 0.000 1.245 96 I HN 0.483 nan 8.210 nan 0.000 0.434 97 N N 5.834 124.367 118.700 -0.278 0.000 2.419 97 N HA 0.305 5.045 4.740 0.001 0.000 0.264 97 N C -1.189 173.947 175.510 -0.624 0.000 1.031 97 N CA -0.204 52.609 53.050 -0.396 0.000 0.951 97 N CB 0.967 39.288 38.487 -0.276 0.000 1.101 97 N HN 0.342 nan 8.380 nan 0.000 0.488 98 Y N 1.805 121.865 120.300 -0.400 0.000 2.330 98 Y HA 0.331 4.882 4.550 0.001 0.000 0.336 98 Y C -0.410 175.162 175.900 -0.546 0.000 1.036 98 Y CA -0.476 57.447 58.100 -0.295 0.000 1.125 98 Y CB 0.851 39.257 38.460 -0.089 0.000 1.194 98 Y HN 0.373 nan 8.280 nan 0.000 0.469 99 Y N 1.287 121.572 120.300 -0.025 0.000 2.361 99 Y HA 0.240 4.790 4.550 0.001 0.000 0.337 99 Y C -0.495 175.435 175.900 0.050 0.000 0.965 99 Y CA -1.423 56.650 58.100 -0.045 0.000 1.091 99 Y CB 1.450 39.781 38.460 -0.215 0.000 1.182 99 Y HN 0.486 nan 8.280 nan 0.000 0.450 100 D N 4.312 124.826 120.400 0.189 0.000 2.411 100 D HA 0.208 4.848 4.640 0.001 0.000 0.225 100 D C -0.586 175.804 176.300 0.150 0.000 1.156 100 D CA -0.184 53.902 54.000 0.144 0.000 0.874 100 D CB 0.512 41.366 40.800 0.090 0.000 1.034 100 D HN 0.326 nan 8.370 nan 0.000 0.502 101 M N 2.416 122.110 119.600 0.156 0.000 2.249 101 M HA 0.224 4.704 4.480 0.001 0.000 0.351 101 M C 0.407 176.768 176.300 0.103 0.000 1.180 101 M CA -0.672 54.716 55.300 0.146 0.000 1.127 101 M CB 0.614 33.314 32.600 0.166 0.000 1.546 101 M HN 0.268 nan 8.290 nan 0.000 0.461 102 N N 0.639 119.397 118.700 0.098 0.000 2.529 102 N HA 0.346 5.086 4.740 0.001 0.000 0.278 102 N C 0.888 176.462 175.510 0.107 0.000 1.146 102 N CA 0.171 53.272 53.050 0.085 0.000 0.980 102 N CB 1.194 39.727 38.487 0.076 0.000 1.124 102 N HN 0.710 nan 8.380 nan 0.000 0.458 103 A N 3.055 125.940 122.820 0.107 0.000 1.978 103 A HA -0.139 4.181 4.320 0.001 0.000 0.220 103 A C 1.966 179.669 177.584 0.198 0.000 1.170 103 A CA 1.936 54.077 52.037 0.173 0.000 0.636 103 A CB -1.144 17.951 19.000 0.158 0.000 0.810 103 A HN 0.779 nan 8.150 nan 0.000 0.448 104 A N -0.486 122.413 122.820 0.131 0.000 2.168 104 A HA -0.060 4.261 4.320 0.001 0.000 0.215 104 A C 1.440 179.082 177.584 0.096 0.000 1.152 104 A CA 1.211 53.311 52.037 0.105 0.000 0.716 104 A CB -0.575 18.470 19.000 0.075 0.000 0.794 104 A HN 0.707 nan 8.150 nan 0.000 0.465 105 N N -0.817 117.948 118.700 0.108 0.000 2.238 105 N HA 0.258 4.998 4.740 0.001 0.000 0.222 105 N C -1.125 174.451 175.510 0.110 0.000 1.133 105 N CA -0.165 52.940 53.050 0.091 0.000 0.854 105 N CB 1.118 39.654 38.487 0.081 0.000 1.041 105 N HN 0.134 nan 8.380 nan 0.000 0.510 106 V N 0.896 120.911 119.914 0.167 0.000 2.409 106 V HA 0.492 4.613 4.120 0.001 0.000 0.290 106 V C 0.486 176.688 176.094 0.180 0.000 1.017 106 V CA -0.990 61.441 62.300 0.219 0.000 0.841 106 V CB 1.325 33.373 31.823 0.375 0.000 1.003 106 V HN 0.111 nan 8.190 nan 0.000 0.426 107 G N 3.149 112.011 108.800 0.103 0.000 2.420 107 G HA2 0.542 4.503 3.960 0.001 0.000 0.284 107 G HA3 0.542 4.503 3.960 0.001 0.000 0.284 107 G C -1.507 173.444 174.900 0.085 0.000 1.177 107 G CA -0.339 44.782 45.100 0.035 0.000 0.841 107 G HN 0.823 nan 8.290 nan 0.000 0.527 108 W N 2.277 123.420 121.300 -0.263 0.000 3.707 108 W HA 0.401 5.061 4.660 0.000 0.000 0.294 108 W C -0.075 176.303 176.519 -0.235 0.000 1.248 108 W CA -0.887 56.304 57.345 -0.257 0.000 1.217 108 W CB 0.582 29.785 29.460 -0.428 0.000 1.306 108 W HN 0.804 nan 8.180 nan 0.000 0.532 109 N N 5.324 123.421 118.700 -1.005 0.000 2.714 109 N HA -0.305 4.436 4.740 0.001 0.000 0.253 109 N C 0.160 175.328 175.510 -0.570 0.000 1.024 109 N CA 1.452 53.857 53.050 -1.075 0.000 0.726 109 N CB -0.727 36.523 38.487 -2.063 0.000 0.908 109 N HN 0.796 nan 8.380 nan 0.000 0.542 110 N N -1.901 116.588 118.700 -0.351 0.000 2.936 110 N HA -0.171 4.569 4.740 0.001 0.000 0.236 110 N C -0.272 175.135 175.510 -0.172 0.000 0.930 110 N CA 1.494 54.411 53.050 -0.221 0.000 0.966 110 N CB -1.186 37.178 38.487 -0.206 0.000 1.090 110 N HN 0.627 nan 8.380 nan 0.000 0.592 111 S N -1.851 113.736 115.700 -0.188 0.000 3.341 111 S HA 0.748 5.219 4.470 0.001 0.000 0.326 111 S C -0.367 174.167 174.600 -0.111 0.000 1.178 111 S CA 0.449 58.576 58.200 -0.121 0.000 1.002 111 S CB 1.302 64.439 63.200 -0.105 0.000 1.385 111 S HN 0.384 nan 8.310 nan 0.000 0.710 112 T N -1.115 113.389 114.554 -0.084 0.000 2.724 112 T HA 0.638 4.988 4.350 0.001 0.000 0.274 112 T C -0.261 174.365 174.700 -0.122 0.000 0.984 112 T CA -0.374 61.675 62.100 -0.086 0.000 1.024 112 T CB 0.267 69.149 68.868 0.024 0.000 1.320 112 T HN 0.308 nan 8.240 nan 0.000 0.555 113 F N 0.905 120.941 119.950 0.143 0.000 2.765 113 F HA 0.545 5.072 4.527 0.000 0.000 0.302 113 F C 1.535 177.389 175.800 0.089 0.000 1.111 113 F CA -0.456 57.621 58.000 0.128 0.000 1.359 113 F CB -0.150 38.908 39.000 0.097 0.000 1.097 113 F HN 0.727 nan 8.300 nan 0.000 0.577 114 A N 0.894 123.832 122.820 0.196 0.000 2.366 114 A HA 0.560 4.881 4.320 0.001 0.000 0.322 114 A C 0.421 178.062 177.584 0.095 0.000 1.397 114 A CA -0.226 51.890 52.037 0.132 0.000 0.984 114 A CB -0.252 18.808 19.000 0.101 0.000 1.149 114 A HN 0.422 nan 8.150 nan 0.000 0.540 115 L N 1.220 122.502 121.223 0.097 0.000 2.808 115 L HA 0.220 4.560 4.340 0.001 0.000 0.246 115 L C 0.257 177.161 176.870 0.058 0.000 1.153 115 L CA -0.073 54.811 54.840 0.074 0.000 0.956 115 L CB 0.031 42.144 42.059 0.089 0.000 1.270 115 L HN 0.529 nan 8.230 nan 0.000 0.528 116 E N 0.000 120.234 120.200 0.056 0.000 2.725 116 E HA 0.000 4.350 4.350 0.001 0.000 0.291 116 E CA 0.000 56.427 56.400 0.045 0.000 0.976 116 E CB 0.000 29.727 29.700 0.045 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440