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 3i20_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 N N 0.332 119.036 118.700 0.006 0.000 2.035 2 N HA 0.150 4.890 4.740 0.000 0.000 0.290 2 N C 0.532 176.042 175.510 -0.001 0.000 1.221 2 N CA 0.187 53.238 53.050 0.002 0.000 0.736 2 N CB -0.117 38.371 38.487 0.002 0.000 1.648 2 N HN 0.257 nan 8.380 nan 0.000 0.648 3 I N 1.401 121.972 120.570 0.002 0.000 2.867 3 I HA 0.269 4.439 4.170 0.000 0.000 0.265 3 I C 0.767 176.884 176.117 -0.000 0.000 1.162 3 I CA 0.354 61.654 61.300 0.000 0.000 1.471 3 I CB -0.249 37.752 38.000 0.002 0.000 1.123 3 I HN 0.058 nan 8.210 nan 0.000 0.440 4 I N 0.837 121.410 120.570 0.005 0.000 3.176 4 I HA -0.130 4.040 4.170 0.000 0.000 0.204 4 I C 1.806 177.919 176.117 -0.006 0.000 1.334 4 I CA 0.097 61.400 61.300 0.005 0.000 0.825 4 I CB -0.099 37.912 38.000 0.019 0.000 1.694 4 I HN 0.091 nan 8.210 nan 0.000 0.970 5 K N 0.218 120.610 120.400 -0.014 0.000 11.155 5 K HA -0.356 3.964 4.320 0.000 0.000 0.529 5 K C 1.624 178.202 176.600 -0.036 0.000 0.388 5 K CA 2.336 58.606 56.287 -0.028 0.000 1.934 5 K CB -1.320 31.170 32.500 -0.017 0.000 0.783 5 K HN 0.696 nan 8.250 nan 0.000 1.245 6 Q N -0.177 119.608 119.800 -0.025 0.000 2.268 6 Q HA -0.202 4.138 4.340 0.000 0.000 0.210 6 Q C 1.823 177.806 176.000 -0.029 0.000 0.988 6 Q CA 2.117 57.906 55.803 -0.024 0.000 0.883 6 Q CB -0.124 28.605 28.738 -0.015 0.000 0.911 6 Q HN 0.435 nan 8.270 nan 0.000 0.430 7 L N 0.115 121.321 121.223 -0.027 0.000 2.354 7 L HA 0.037 4.377 4.340 0.000 0.000 0.212 7 L C 1.718 178.562 176.870 -0.044 0.000 1.091 7 L CA 1.213 56.038 54.840 -0.026 0.000 0.828 7 L CB 0.059 42.111 42.059 -0.012 0.000 0.973 7 L HN 0.106 nan 8.230 nan 0.000 0.461 8 E N -0.790 119.371 120.200 -0.065 0.000 2.057 8 E HA -0.182 4.168 4.350 0.000 0.000 0.190 8 E C 1.713 178.235 176.600 -0.129 0.000 0.969 8 E CA 0.895 57.228 56.400 -0.112 0.000 0.812 8 E CB -0.204 29.403 29.700 -0.155 0.000 0.777 8 E HN 0.611 nan 8.360 nan 0.000 0.455 9 Q N 1.681 121.414 119.800 -0.111 0.000 2.500 9 Q HA -0.156 4.184 4.340 0.000 0.000 0.213 9 Q C 1.396 177.341 176.000 -0.092 0.000 0.974 9 Q CA 1.318 57.051 55.803 -0.115 0.000 0.918 9 Q CB -0.405 28.283 28.738 -0.082 0.000 0.980 9 Q HN 0.388 nan 8.270 nan 0.000 0.505 10 E N 0.108 120.264 120.200 -0.072 0.000 2.502 10 E HA -0.067 4.283 4.350 0.000 0.000 0.194 10 E C 1.305 177.872 176.600 -0.056 0.000 1.062 10 E CA 0.138 56.507 56.400 -0.052 0.000 0.867 10 E CB 0.194 29.872 29.700 -0.036 0.000 0.888 10 E HN 0.485 nan 8.360 nan 0.000 0.510 11 Q N -0.051 119.697 119.800 -0.088 0.000 2.369 11 Q HA 0.249 4.590 4.340 0.000 0.000 0.254 11 Q C 0.496 176.417 176.000 -0.131 0.000 0.858 11 Q CA -0.115 55.637 55.803 -0.086 0.000 0.961 11 Q CB 0.614 29.298 28.738 -0.090 0.000 1.119 11 Q HN 0.322 nan 8.270 nan 0.000 0.538 12 M N 2.098 121.553 119.600 -0.243 0.000 2.245 12 M HA 0.090 4.570 4.480 0.000 0.000 0.344 12 M C -0.112 176.107 176.300 -0.136 0.000 1.170 12 M CA 0.558 55.568 55.300 -0.485 0.000 1.135 12 M CB 0.483 32.767 32.600 -0.527 0.000 1.574 12 M HN -0.149 nan 8.290 nan 0.000 0.452 13 K N 3.168 123.693 120.400 0.207 0.000 2.326 13 K HA 0.061 4.381 4.320 0.000 0.000 0.275 13 K C -0.303 176.399 176.600 0.170 0.000 1.018 13 K CA 0.024 56.472 56.287 0.267 0.000 0.962 13 K CB 0.310 33.007 32.500 0.328 0.000 0.953 13 K HN 0.580 nan 8.250 nan 0.000 0.475 14 Q N 2.432 122.282 119.800 0.084 0.000 2.849 14 Q HA 0.135 4.475 4.340 0.000 0.000 0.289 14 Q C -0.921 175.097 176.000 0.029 0.000 1.012 14 Q CA -0.330 55.502 55.803 0.048 0.000 0.899 14 Q CB 0.286 29.037 28.738 0.022 0.000 1.235 14 Q HN 0.786 nan 8.270 nan 0.000 0.457 15 D N -1.366 119.048 120.400 0.023 0.000 2.481 15 D HA -0.112 4.528 4.640 0.000 0.000 0.568 15 D C 0.152 176.445 176.300 -0.011 0.000 0.968 15 D CA 0.038 54.042 54.000 0.007 0.000 1.126 15 D CB -0.745 40.067 40.800 0.020 0.000 1.576 15 D HN 0.172 nan 8.370 nan 0.000 0.365 16 V N 1.346 121.243 119.914 -0.029 0.000 2.539 16 V HA 0.257 4.377 4.120 0.000 0.000 0.294 16 V C -1.368 174.654 176.094 -0.120 0.000 0.994 16 V CA -0.815 61.431 62.300 -0.090 0.000 1.169 16 V CB -1.002 30.709 31.823 -0.187 0.000 0.898 16 V HN 0.159 nan 8.190 nan 0.000 0.471 17 P HA 0.178 nan 4.420 nan 0.000 0.286 17 P C -0.103 177.116 177.300 -0.136 0.000 1.293 17 P CA -0.392 62.682 63.100 -0.043 0.000 0.770 17 P CB 0.729 32.452 31.700 0.039 0.000 1.206 18 S N -0.802 114.859 115.700 -0.065 0.000 2.452 18 S HA 0.331 4.801 4.470 0.000 0.000 0.284 18 S C 0.500 175.157 174.600 0.095 0.000 1.171 18 S CA -0.683 57.455 58.200 -0.103 0.000 1.064 18 S CB -0.821 62.346 63.200 -0.056 0.000 0.967 18 S HN 0.280 nan 8.310 nan 0.000 0.484 19 F N 3.401 123.269 119.950 -0.137 0.000 2.383 19 F HA 0.505 5.032 4.527 0.000 0.000 0.241 19 F C 1.147 176.895 175.800 -0.086 0.000 1.184 19 F CA -0.983 56.931 58.000 -0.143 0.000 0.992 19 F CB -0.013 38.862 39.000 -0.209 0.000 1.036 19 F HN 0.522 nan 8.300 nan 0.000 0.605 20 R N 1.136 121.766 120.500 0.217 0.000 1.003 20 R HA -0.084 4.256 4.340 0.000 0.000 0.430 20 R C -3.230 173.127 176.300 0.095 0.000 1.337 20 R CA -0.515 55.647 56.100 0.104 0.000 0.854 20 R CB -1.154 29.181 30.300 0.058 0.000 2.862 20 R HN 0.033 nan 8.270 nan 0.000 0.516 21 P HA 0.034 nan 4.420 nan 0.000 0.265 21 P C 0.802 178.123 177.300 0.034 0.000 1.193 21 P CA 1.453 64.584 63.100 0.051 0.000 0.765 21 P CB 0.917 32.636 31.700 0.032 0.000 0.823 22 G N 2.533 111.345 108.800 0.021 0.000 2.397 22 G HA2 -0.183 3.777 3.960 0.000 0.000 0.211 22 G HA3 -0.183 3.777 3.960 0.000 0.000 0.211 22 G C -0.000 174.905 174.900 0.009 0.000 1.077 22 G CA -0.066 45.044 45.100 0.017 0.000 0.649 22 G HN 0.518 nan 8.290 nan 0.000 0.511 23 D N 0.115 120.521 120.400 0.010 0.000 2.364 23 D HA 0.463 5.103 4.640 0.000 0.000 0.236 23 D C 1.194 177.478 176.300 -0.026 0.000 1.221 23 D CA 1.129 55.125 54.000 -0.007 0.000 0.891 23 D CB 0.768 41.566 40.800 -0.004 0.000 1.190 23 D HN 0.078 nan 8.370 nan 0.000 0.449 24 T N -0.198 114.335 114.554 -0.036 0.000 3.054 24 T HA 0.082 4.432 4.350 0.000 0.000 0.255 24 T C 0.205 174.874 174.700 -0.051 0.000 1.035 24 T CA -0.286 61.794 62.100 -0.032 0.000 0.941 24 T CB -0.114 68.740 68.868 -0.023 0.000 1.026 24 T HN 0.331 nan 8.240 nan 0.000 0.533 25 V N 2.884 122.734 119.914 -0.107 0.000 3.202 25 V HA -0.183 3.937 4.120 0.000 0.000 0.242 25 V C -0.054 175.989 176.094 -0.084 0.000 1.933 25 V CA 0.795 62.994 62.300 -0.169 0.000 1.763 25 V CB 0.264 31.860 31.823 -0.379 0.000 0.860 25 V HN 0.585 nan 8.190 nan 0.000 0.435 26 E N 6.286 126.434 120.200 -0.087 0.000 2.145 26 E HA 0.508 4.858 4.350 0.000 0.000 0.262 26 E C -0.990 175.568 176.600 -0.070 0.000 0.883 26 E CA -0.837 55.541 56.400 -0.037 0.000 0.748 26 E CB 1.806 31.485 29.700 -0.036 0.000 1.140 26 E HN 0.714 nan 8.360 nan 0.000 0.417 27 V N 4.956 124.837 119.914 -0.055 0.000 2.406 27 V HA 0.215 4.335 4.120 0.000 0.000 0.272 27 V C 0.149 176.187 176.094 -0.094 0.000 1.043 27 V CA -0.524 61.668 62.300 -0.181 0.000 0.915 27 V CB 0.914 32.396 31.823 -0.569 0.000 0.988 27 V HN 0.602 nan 8.190 nan 0.000 0.466 28 K N 3.454 123.780 120.400 -0.124 0.000 2.249 28 K HA 0.625 4.945 4.320 0.000 0.000 0.280 28 K C -0.830 175.676 176.600 -0.158 0.000 1.033 28 K CA -0.206 55.999 56.287 -0.136 0.000 0.946 28 K CB 1.561 33.947 32.500 -0.190 0.000 1.005 28 K HN 0.486 nan 8.250 nan 0.000 0.469 29 V N 3.304 123.139 119.914 -0.131 0.000 2.577 29 V HA 0.244 4.364 4.120 0.000 0.000 0.303 29 V C -1.036 175.009 176.094 -0.081 0.000 1.042 29 V CA -1.069 61.197 62.300 -0.055 0.000 0.872 29 V CB 1.177 33.059 31.823 0.099 0.000 0.998 29 V HN 0.734 nan 8.190 nan 0.000 0.423 30 W N 3.845 125.175 121.300 0.050 0.000 2.264 30 W HA 0.482 5.142 4.660 0.000 0.000 0.331 30 W C 0.121 176.667 176.519 0.045 0.000 1.364 30 W CA 0.270 57.641 57.345 0.042 0.000 1.253 30 W CB 0.821 30.302 29.460 0.036 0.000 1.215 30 W HN 0.424 nan 8.180 nan 0.000 0.561 31 V N 5.411 125.519 119.914 0.324 0.000 2.851 31 V HA 0.410 4.530 4.120 0.000 0.000 0.307 31 V C -0.790 175.408 176.094 0.172 0.000 1.129 31 V CA -1.097 61.323 62.300 0.200 0.000 0.932 31 V CB 1.993 33.895 31.823 0.133 0.000 1.024 31 V HN 0.196 nan 8.190 nan 0.000 0.426 32 V N 5.870 125.856 119.914 0.119 0.000 2.421 32 V HA 0.168 4.288 4.120 0.000 0.000 0.271 32 V C 1.305 177.443 176.094 0.074 0.000 1.031 32 V CA 0.543 62.894 62.300 0.085 0.000 1.032 32 V CB 0.584 32.439 31.823 0.053 0.000 1.009 32 V HN 1.100 nan 8.190 nan 0.000 0.477 33 E N 5.440 125.684 120.200 0.074 0.000 1.996 33 E HA -0.045 4.305 4.350 0.000 0.000 0.197 33 E C 1.600 178.226 176.600 0.044 0.000 1.002 33 E CA 2.235 58.671 56.400 0.059 0.000 0.840 33 E CB -0.411 29.323 29.700 0.056 0.000 0.786 33 E HN 0.707 nan 8.360 nan 0.000 0.469 34 G N -2.255 106.567 108.800 0.038 0.000 3.611 34 G HA2 0.018 3.978 3.960 0.000 0.000 0.207 34 G HA3 0.018 3.978 3.960 0.000 0.000 0.207 34 G C 1.186 176.102 174.900 0.026 0.000 1.548 34 G CA 0.442 45.559 45.100 0.029 0.000 0.855 34 G HN 0.246 nan 8.290 nan 0.000 0.804 35 S N 0.308 116.024 115.700 0.028 0.000 2.578 35 S HA 0.389 4.859 4.470 0.000 0.000 0.228 35 S C 0.405 175.023 174.600 0.030 0.000 1.022 35 S CA 0.076 58.291 58.200 0.024 0.000 0.967 35 S CB 0.927 64.139 63.200 0.021 0.000 0.914 35 S HN 0.318 nan 8.310 nan 0.000 0.515 36 K N 1.616 122.040 120.400 0.041 0.000 2.261 36 K HA 0.581 4.901 4.320 0.000 0.000 0.242 36 K C -0.744 175.899 176.600 0.073 0.000 1.083 36 K CA -0.904 55.415 56.287 0.053 0.000 0.880 36 K CB 0.645 33.180 32.500 0.058 0.000 1.353 36 K HN -0.133 nan 8.250 nan 0.000 0.486 37 K N 0.781 121.245 120.400 0.106 0.000 3.088 37 K HA 0.234 4.554 4.320 0.000 0.000 0.193 37 K C -0.866 175.914 176.600 0.300 0.000 1.176 37 K CA -0.612 55.773 56.287 0.163 0.000 0.907 37 K CB 0.350 32.903 32.500 0.088 0.000 1.139 37 K HN 0.708 nan 8.250 nan 0.000 0.597 38 R N 0.598 121.250 120.500 0.253 0.000 2.719 38 R HA 0.609 4.949 4.340 0.000 0.000 0.233 38 R C -0.815 175.559 176.300 0.122 0.000 1.257 38 R CA -0.874 55.364 56.100 0.231 0.000 1.109 38 R CB 0.312 30.674 30.300 0.104 0.000 1.447 38 R HN 0.123 nan 8.270 nan 0.000 0.537 39 L N 0.924 122.061 121.223 -0.143 0.000 2.307 39 L HA 0.347 4.687 4.340 0.000 0.000 0.282 39 L C 0.312 177.107 176.870 -0.125 0.000 1.051 39 L CA -0.161 54.501 54.840 -0.296 0.000 0.804 39 L CB 1.391 43.105 42.059 -0.575 0.000 1.197 39 L HN 0.614 nan 8.230 nan 0.000 0.431 40 Q N 2.173 121.931 119.800 -0.070 0.000 2.226 40 Q HA 0.815 5.155 4.340 0.000 0.000 0.256 40 Q C -1.183 174.818 176.000 0.001 0.000 0.962 40 Q CA -0.890 54.910 55.803 -0.005 0.000 0.887 40 Q CB 1.904 30.674 28.738 0.054 0.000 1.282 40 Q HN 0.744 nan 8.270 nan 0.000 0.449 41 A N 3.110 125.944 122.820 0.024 0.000 2.304 41 A HA 0.637 4.957 4.320 0.000 0.000 0.323 41 A C -1.701 175.956 177.584 0.122 0.000 1.195 41 A CA -0.475 51.586 52.037 0.040 0.000 0.826 41 A CB 0.530 19.524 19.000 -0.009 0.000 1.184 41 A HN 0.674 nan 8.150 nan 0.000 0.496 42 F N 1.675 121.638 119.950 0.023 0.000 2.518 42 F HA 0.575 5.102 4.527 0.000 0.000 0.323 42 F C -0.151 175.679 175.800 0.049 0.000 1.129 42 F CA -0.329 57.715 58.000 0.074 0.000 0.920 42 F CB 1.698 40.822 39.000 0.207 0.000 1.160 42 F HN 0.650 nan 8.300 nan 0.000 0.440 43 E N 5.114 125.284 120.200 -0.050 0.000 2.302 43 E HA 0.625 4.975 4.350 0.000 0.000 0.263 43 E C -1.184 175.393 176.600 -0.038 0.000 0.897 43 E CA -0.558 55.852 56.400 0.017 0.000 0.809 43 E CB 1.271 30.951 29.700 -0.034 0.000 1.270 43 E HN 0.890 nan 8.360 nan 0.000 0.410 44 G N 1.515 110.370 108.800 0.091 0.000 2.706 44 G HA2 0.382 4.342 3.960 0.000 0.000 0.307 44 G HA3 0.382 4.342 3.960 0.000 0.000 0.307 44 G C -1.173 173.776 174.900 0.081 0.000 1.307 44 G CA -0.550 44.592 45.100 0.069 0.000 0.790 44 G HN 0.298 nan 8.290 nan 0.000 0.503 45 V N 0.902 120.856 119.914 0.066 0.000 2.432 45 V HA 0.285 4.405 4.120 0.000 0.000 0.271 45 V C 0.573 176.708 176.094 0.068 0.000 1.046 45 V CA -0.469 61.854 62.300 0.039 0.000 0.945 45 V CB 1.185 33.013 31.823 0.009 0.000 0.992 45 V HN 0.473 nan 8.190 nan 0.000 0.471 46 V N 7.400 127.345 119.914 0.052 0.000 2.493 46 V HA 0.033 4.153 4.120 0.000 0.000 0.292 46 V C 1.019 177.144 176.094 0.053 0.000 1.016 46 V CA 0.789 63.141 62.300 0.086 0.000 1.097 46 V CB 0.598 32.450 31.823 0.049 0.000 0.947 46 V HN 0.881 nan 8.190 nan 0.000 0.479 47 I N 2.582 123.186 120.570 0.057 0.000 4.081 47 I HA 0.805 4.975 4.170 0.000 0.000 0.333 47 I C 0.388 176.458 176.117 -0.078 0.000 1.413 47 I CA -0.017 61.270 61.300 -0.022 0.000 1.110 47 I CB 0.477 38.464 38.000 -0.022 0.000 1.082 47 I HN 0.518 nan 8.210 nan 0.000 0.402 48 A N 1.170 123.997 122.820 0.013 0.000 2.590 48 A HA 0.773 5.093 4.320 0.000 0.000 0.294 48 A C -1.613 176.044 177.584 0.121 0.000 1.046 48 A CA -0.380 51.651 52.037 -0.009 0.000 0.684 48 A CB 1.092 20.071 19.000 -0.035 0.000 1.279 48 A HN 0.199 nan 8.150 nan 0.000 0.415 49 I N 2.301 122.938 120.570 0.112 0.000 2.499 49 I HA 0.316 4.486 4.170 0.000 0.000 0.288 49 I C 1.195 177.398 176.117 0.143 0.000 1.048 49 I CA -1.123 60.284 61.300 0.178 0.000 1.062 49 I CB 2.323 40.423 38.000 0.166 0.000 1.238 49 I HN 1.032 nan 8.210 nan 0.000 0.426 50 R N 5.072 125.680 120.500 0.179 0.000 2.554 50 R HA -0.153 4.187 4.340 0.000 0.000 0.168 50 R C -0.102 176.263 176.300 0.108 0.000 0.734 50 R CA 0.992 57.180 56.100 0.147 0.000 1.017 50 R CB -0.709 29.700 30.300 0.182 0.000 0.576 50 R HN 0.685 nan 8.270 nan 0.000 0.529 51 N N 0.079 118.839 118.700 0.100 0.000 2.846 51 N HA -0.097 4.643 4.740 0.000 0.000 0.262 51 N C -1.280 174.281 175.510 0.086 0.000 1.137 51 N CA 0.673 53.766 53.050 0.071 0.000 0.666 51 N CB -0.436 38.080 38.487 0.047 0.000 0.945 51 N HN 0.498 nan 8.380 nan 0.000 0.567 52 R N 0.053 120.621 120.500 0.112 0.000 2.593 52 R HA 0.386 4.726 4.340 0.000 0.000 0.258 52 R C 1.421 177.789 176.300 0.113 0.000 1.410 52 R CA 0.096 56.273 56.100 0.128 0.000 1.537 52 R CB 0.086 30.497 30.300 0.184 0.000 1.362 52 R HN 0.500 nan 8.270 nan 0.000 0.734 53 G N 1.591 110.436 108.800 0.074 0.000 2.686 53 G HA2 -0.424 3.536 3.960 0.000 0.000 0.359 53 G HA3 -0.424 3.536 3.960 0.000 0.000 0.359 53 G C 1.001 175.917 174.900 0.028 0.000 1.222 53 G CA 0.935 46.054 45.100 0.031 0.000 0.956 53 G HN 0.416 nan 8.290 nan 0.000 0.565 54 L N 1.013 122.126 121.223 -0.184 0.000 2.275 54 L HA 0.111 4.451 4.340 0.000 0.000 0.215 54 L C 2.063 178.849 176.870 -0.139 0.000 1.119 54 L CA 2.164 56.843 54.840 -0.269 0.000 0.790 54 L CB -0.478 41.315 42.059 -0.444 0.000 0.919 54 L HN 0.592 nan 8.230 nan 0.000 0.443 55 H N -1.342 117.797 119.070 0.116 0.000 2.568 55 H HA 0.348 4.904 4.556 0.000 0.000 0.302 55 H C 0.481 175.887 175.328 0.130 0.000 1.065 55 H CA -0.184 55.929 56.048 0.108 0.000 1.140 55 H CB -0.211 29.592 29.762 0.068 0.000 1.474 55 H HN 0.176 nan 8.280 nan 0.000 0.545 56 S N 1.219 117.068 115.700 0.249 0.000 2.548 56 S HA 0.533 5.003 4.470 0.000 0.000 0.277 56 S C 0.360 175.087 174.600 0.211 0.000 1.315 56 S CA -0.387 57.937 58.200 0.207 0.000 1.050 56 S CB 0.959 64.261 63.200 0.170 0.000 0.918 56 S HN 0.558 nan 8.310 nan 0.000 0.497 57 A N 3.145 126.099 122.820 0.223 0.000 2.480 57 A HA 0.639 4.959 4.320 0.000 0.000 0.289 57 A C -0.559 177.191 177.584 0.276 0.000 1.044 57 A CA -0.943 51.228 52.037 0.222 0.000 0.761 57 A CB 0.558 19.619 19.000 0.102 0.000 1.289 57 A HN 0.739 nan 8.150 nan 0.000 0.401 58 F N 0.490 120.559 119.950 0.199 0.000 2.410 58 F HA 0.924 5.451 4.527 0.000 0.000 0.324 58 F C 0.206 176.101 175.800 0.157 0.000 1.093 58 F CA -0.683 57.436 58.000 0.198 0.000 1.028 58 F CB 1.237 40.403 39.000 0.276 0.000 1.309 58 F HN 0.329 nan 8.300 nan 0.000 0.499 59 T N 1.126 115.815 114.554 0.226 0.000 2.881 59 T HA 0.582 4.932 4.350 0.000 0.000 0.290 59 T C -1.083 173.714 174.700 0.163 0.000 1.000 59 T CA -0.665 61.477 62.100 0.071 0.000 0.978 59 T CB 1.658 70.572 68.868 0.077 0.000 0.997 59 T HN 0.561 nan 8.240 nan 0.000 0.443 60 V N 3.380 123.365 119.914 0.119 0.000 2.444 60 V HA 0.546 4.667 4.120 0.000 0.000 0.294 60 V C 0.166 176.395 176.094 0.225 0.000 1.022 60 V CA -0.983 61.459 62.300 0.237 0.000 0.850 60 V CB 1.681 33.763 31.823 0.431 0.000 0.992 60 V HN 0.690 nan 8.190 nan 0.000 0.426 61 R N 2.792 123.397 120.500 0.175 0.000 2.536 61 R HA 0.518 4.858 4.340 0.000 0.000 0.279 61 R C 0.365 176.742 176.300 0.128 0.000 1.001 61 R CA -0.335 55.845 56.100 0.133 0.000 1.027 61 R CB 1.663 32.000 30.300 0.062 0.000 1.096 61 R HN 0.814 nan 8.270 nan 0.000 0.502 62 K N 1.774 122.219 120.400 0.075 0.000 2.631 62 K HA 0.198 4.518 4.320 0.000 0.000 0.200 62 K C 0.003 176.567 176.600 -0.060 0.000 1.481 62 K CA 0.039 56.303 56.287 -0.038 0.000 1.087 62 K CB 0.505 32.880 32.500 -0.208 0.000 1.502 62 K HN 0.647 nan 8.250 nan 0.000 0.560 63 I N 2.922 123.475 120.570 -0.028 0.000 7.063 63 I HA -0.262 3.908 4.170 0.000 0.000 0.126 63 I C -0.330 175.754 176.117 -0.055 0.000 1.739 63 I CA 0.327 61.608 61.300 -0.032 0.000 2.259 63 I CB -1.475 36.510 38.000 -0.025 0.000 3.408 63 I HN 0.196 nan 8.210 nan 0.000 0.232 64 S N 4.556 120.217 115.700 -0.066 0.000 2.565 64 S HA 0.255 4.725 4.470 0.000 0.000 0.276 64 S C 0.927 175.500 174.600 -0.046 0.000 1.326 64 S CA -0.327 57.827 58.200 -0.077 0.000 1.045 64 S CB 0.661 63.803 63.200 -0.096 0.000 0.918 64 S HN 0.640 nan 8.310 nan 0.000 0.505 65 N N 3.374 122.048 118.700 -0.044 0.000 1.545 65 N HA -0.164 4.576 4.740 0.000 0.000 0.377 65 N C 0.942 176.439 175.510 -0.021 0.000 1.173 65 N CA 1.152 54.184 53.050 -0.030 0.000 0.786 65 N CB -1.452 37.019 38.487 -0.027 0.000 0.999 65 N HN 1.254 nan 8.380 nan 0.000 0.543 66 G N 1.411 110.200 108.800 -0.018 0.000 3.597 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 66 G C -0.398 174.495 174.900 -0.012 0.000 1.792 66 G CA 0.635 45.727 45.100 -0.013 0.000 1.219 66 G HN 0.905 nan 8.290 nan 0.000 0.577 67 E N -0.669 119.524 120.200 -0.011 0.000 2.415 67 E HA 0.611 4.962 4.350 0.000 0.000 0.255 67 E C 0.627 177.223 176.600 -0.007 0.000 0.936 67 E CA 0.423 56.818 56.400 -0.009 0.000 0.876 67 E CB 0.529 30.226 29.700 -0.005 0.000 1.696 67 E HN 1.130 nan 8.360 nan 0.000 0.435 68 G N -0.568 108.232 108.800 -0.001 0.000 2.572 68 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 68 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 68 G C -0.946 173.966 174.900 0.019 0.000 1.197 68 G CA 0.206 45.310 45.100 0.006 0.000 0.870 68 G HN 0.661 nan 8.290 nan 0.000 0.548 69 V N 0.550 120.490 119.914 0.044 0.000 2.739 69 V HA 0.465 4.585 4.120 0.000 0.000 0.293 69 V C -0.756 175.419 176.094 0.134 0.000 1.199 69 V CA -0.815 61.531 62.300 0.075 0.000 0.931 69 V CB 1.351 33.233 31.823 0.098 0.000 1.052 69 V HN 0.883 nan 8.190 nan 0.000 0.441 70 E N 4.921 125.162 120.200 0.068 0.000 2.250 70 E HA 0.705 5.055 4.350 0.000 0.000 0.269 70 E C -0.539 176.008 176.600 -0.087 0.000 1.018 70 E CA -0.866 55.559 56.400 0.041 0.000 0.873 70 E CB 2.158 31.865 29.700 0.011 0.000 1.134 70 E HN 0.704 nan 8.360 nan 0.000 0.403 71 R N 0.578 120.920 120.500 -0.263 0.000 2.740 71 R HA 0.426 4.766 4.340 0.000 0.000 0.273 71 R C -1.687 174.193 176.300 -0.698 0.000 0.998 71 R CA -0.667 55.061 56.100 -0.621 0.000 0.900 71 R CB 1.790 31.381 30.300 -1.182 0.000 1.223 71 R HN 0.384 nan 8.270 nan 0.000 0.466 72 V N 1.007 120.500 119.914 -0.702 0.000 2.320 72 V HA 0.515 4.636 4.120 0.000 0.000 0.268 72 V C -0.659 175.090 176.094 -0.575 0.000 1.021 72 V CA -0.871 61.119 62.300 -0.517 0.000 0.813 72 V CB 0.164 31.838 31.823 -0.249 0.000 1.054 72 V HN 0.501 nan 8.190 nan 0.000 0.444 73 F N 2.035 121.630 119.950 -0.592 0.000 2.490 73 F HA 0.479 5.006 4.527 0.000 0.000 0.336 73 F C 1.131 176.739 175.800 -0.321 0.000 1.178 73 F CA -0.057 57.645 58.000 -0.497 0.000 1.301 73 F CB 0.617 39.201 39.000 -0.693 0.000 1.175 73 F HN 0.395 nan 8.300 nan 0.000 0.593 74 Q N 1.313 121.149 119.800 0.059 0.000 2.431 74 Q HA 0.104 4.444 4.340 0.000 0.000 0.249 74 Q C 1.238 177.334 176.000 0.160 0.000 1.025 74 Q CA -0.003 55.861 55.803 0.102 0.000 0.835 74 Q CB 1.270 30.066 28.738 0.097 0.000 1.207 74 Q HN 0.930 nan 8.270 nan 0.000 0.490 75 T N -0.468 114.208 114.554 0.203 0.000 2.737 75 T HA -0.198 4.152 4.350 0.000 0.000 0.269 75 T C 0.915 175.608 174.700 -0.011 0.000 1.040 75 T CA 1.393 63.611 62.100 0.196 0.000 1.142 75 T CB -0.040 68.946 68.868 0.197 0.000 0.861 75 T HN 0.575 nan 8.240 nan 0.000 0.456 76 H N 1.140 120.293 119.070 0.139 0.000 2.536 76 H HA 0.386 4.942 4.556 0.000 0.000 0.276 76 H C 0.952 176.333 175.328 0.089 0.000 1.019 76 H CA 0.309 56.411 56.048 0.091 0.000 1.159 76 H CB -0.192 29.598 29.762 0.045 0.000 1.373 76 H HN 0.461 nan 8.280 nan 0.000 0.584 77 S N 1.934 117.743 115.700 0.181 0.000 2.528 77 S HA 0.097 4.567 4.470 0.000 0.000 0.277 77 S C -1.557 173.133 174.600 0.149 0.000 1.297 77 S CA -1.274 57.016 58.200 0.150 0.000 1.052 77 S CB 1.565 64.846 63.200 0.135 0.000 0.917 77 S HN -0.031 nan 8.310 nan 0.000 0.492 78 P HA -0.073 nan 4.420 nan 0.000 0.223 78 P C 1.315 178.739 177.300 0.207 0.000 1.144 78 P CA 0.679 63.861 63.100 0.137 0.000 0.783 78 P CB -0.164 31.581 31.700 0.075 0.000 0.771 79 V N -3.781 116.253 119.914 0.199 0.000 3.380 79 V HA -0.062 4.058 4.120 0.000 0.000 0.268 79 V C 1.692 177.950 176.094 0.273 0.000 1.168 79 V CA 1.094 63.555 62.300 0.268 0.000 1.156 79 V CB -1.024 30.913 31.823 0.190 0.000 0.785 79 V HN -0.081 nan 8.190 nan 0.000 0.487 80 V N 1.025 121.064 119.914 0.207 0.000 2.249 80 V HA -0.070 4.050 4.120 0.000 0.000 0.239 80 V C 2.003 178.146 176.094 0.081 0.000 1.038 80 V CA 2.600 64.970 62.300 0.116 0.000 1.005 80 V CB -0.397 31.484 31.823 0.098 0.000 0.646 80 V HN 0.937 nan 8.190 nan 0.000 0.455 81 D N -0.904 119.584 120.400 0.146 0.000 4.018 81 D HA -0.226 4.414 4.640 0.000 0.000 0.207 81 D C 0.634 176.950 176.300 0.027 0.000 1.219 81 D CA 1.696 55.772 54.000 0.127 0.000 2.366 81 D CB -1.324 39.518 40.800 0.069 0.000 1.202 81 D HN 0.572 nan 8.370 nan 0.000 0.414 82 S N -0.348 115.320 115.700 -0.053 0.000 2.536 82 S HA 0.693 5.163 4.470 0.000 0.000 0.287 82 S C -1.617 172.935 174.600 -0.079 0.000 1.101 82 S CA -0.478 57.687 58.200 -0.059 0.000 0.950 82 S CB 1.383 64.530 63.200 -0.088 0.000 1.056 82 S HN 0.565 nan 8.310 nan 0.000 0.481 83 I N 3.953 124.488 120.570 -0.058 0.000 2.649 83 I HA 0.566 4.736 4.170 0.000 0.000 0.289 83 I C -0.992 175.087 176.117 -0.064 0.000 1.222 83 I CA -0.052 61.192 61.300 -0.093 0.000 1.046 83 I CB 1.639 39.581 38.000 -0.096 0.000 1.272 83 I HN 0.873 nan 8.210 nan 0.000 0.425 84 S N 5.701 121.344 115.700 -0.094 0.000 2.667 84 S HA 0.619 5.089 4.470 0.000 0.000 0.292 84 S C 0.146 174.693 174.600 -0.088 0.000 1.126 84 S CA -0.355 57.807 58.200 -0.062 0.000 0.881 84 S CB 2.307 65.476 63.200 -0.051 0.000 1.132 84 S HN 0.480 nan 8.310 nan 0.000 0.492 85 V N 0.807 120.689 119.914 -0.054 0.000 2.403 85 V HA 0.158 4.278 4.120 0.000 0.000 0.239 85 V C 1.017 177.080 176.094 -0.052 0.000 1.041 85 V CA 1.916 64.180 62.300 -0.059 0.000 1.051 85 V CB -0.898 30.914 31.823 -0.018 0.000 0.704 85 V HN 1.040 nan 8.190 nan 0.000 0.472 86 K N -0.255 120.124 120.400 -0.036 0.000 8.712 86 K HA -0.205 4.115 4.320 0.000 0.000 0.497 86 K C 0.764 177.350 176.600 -0.023 0.000 0.366 86 K CA 2.118 58.386 56.287 -0.031 0.000 1.961 86 K CB -1.119 31.359 32.500 -0.036 0.000 0.668 86 K HN 0.600 nan 8.250 nan 0.000 0.977 87 R N 1.118 121.604 120.500 -0.023 0.000 2.725 87 R HA 0.504 4.844 4.340 0.000 0.000 0.277 87 R C -1.149 175.144 176.300 -0.012 0.000 0.987 87 R CA -0.597 55.494 56.100 -0.015 0.000 0.901 87 R CB 1.824 32.115 30.300 -0.014 0.000 1.207 87 R HN 0.209 nan 8.270 nan 0.000 0.463 88 R N 1.932 122.429 120.500 -0.005 0.000 2.272 88 R HA 0.331 4.671 4.340 0.000 0.000 0.323 88 R C -0.554 175.750 176.300 0.006 0.000 1.002 88 R CA -0.318 55.782 56.100 0.001 0.000 0.900 88 R CB 1.514 31.816 30.300 0.003 0.000 1.151 88 R HN 0.816 nan 8.270 nan 0.000 0.507 89 G N 1.390 110.195 108.800 0.009 0.000 2.476 89 G HA2 0.511 4.471 3.960 0.000 0.000 0.269 89 G HA3 0.511 4.471 3.960 0.000 0.000 0.269 89 G C -0.922 173.991 174.900 0.022 0.000 1.195 89 G CA -0.443 44.666 45.100 0.014 0.000 0.843 89 G HN 0.597 nan 8.290 nan 0.000 0.545 90 A N 0.722 123.558 122.820 0.027 0.000 2.291 90 A HA 0.620 4.940 4.320 0.000 0.000 0.311 90 A C 0.563 178.175 177.584 0.046 0.000 1.224 90 A CA -0.206 51.849 52.037 0.031 0.000 0.821 90 A CB 1.338 20.353 19.000 0.025 0.000 1.172 90 A HN 1.528 nan 8.150 nan 0.000 0.494 91 V N 0.453 120.397 119.914 0.049 0.000 3.157 91 V HA 0.210 4.330 4.120 0.000 0.000 0.253 91 V C 0.613 176.744 176.094 0.061 0.000 1.637 91 V CA 0.261 62.607 62.300 0.077 0.000 1.058 91 V CB -1.052 30.830 31.823 0.098 0.000 0.917 91 V HN 1.305 nan 8.190 nan 0.000 0.417 92 R N 1.822 122.345 120.500 0.038 0.000 2.884 92 R HA -0.234 4.106 4.340 0.000 0.000 0.251 92 R C -0.461 175.855 176.300 0.026 0.000 0.870 92 R CA 1.399 57.513 56.100 0.023 0.000 0.647 92 R CB -1.829 28.477 30.300 0.009 0.000 1.415 92 R HN 0.738 nan 8.270 nan 0.000 0.513 93 K N 0.390 120.813 120.400 0.038 0.000 2.661 93 K HA 0.330 4.650 4.320 0.000 0.000 0.288 93 K C 0.158 176.779 176.600 0.035 0.000 1.133 93 K CA 0.346 56.660 56.287 0.045 0.000 1.061 93 K CB 0.449 33.005 32.500 0.093 0.000 1.400 93 K HN 0.312 nan 8.250 nan 0.000 0.427 94 A N 3.171 125.996 122.820 0.007 0.000 1.873 94 A HA 0.076 4.396 4.320 0.000 0.000 0.215 94 A C 0.128 177.670 177.584 -0.070 0.000 1.186 94 A CA 1.298 53.326 52.037 -0.014 0.000 0.616 94 A CB -0.132 18.862 19.000 -0.010 0.000 0.823 94 A HN 0.418 nan 8.150 nan 0.000 0.442 95 K N 0.008 120.323 120.400 -0.142 0.000 2.394 95 K HA 0.513 4.833 4.320 0.000 0.000 0.260 95 K C -1.081 175.322 176.600 -0.328 0.000 0.967 95 K CA -0.223 55.815 56.287 -0.415 0.000 0.855 95 K CB 1.474 33.541 32.500 -0.720 0.000 1.101 95 K HN 0.051 nan 8.250 nan 0.000 0.433 96 L N 4.597 125.639 121.223 -0.302 0.000 3.035 96 L HA 0.211 4.551 4.340 0.000 0.000 0.232 96 L C 0.219 176.937 176.870 -0.253 0.000 1.341 96 L CA 0.409 55.114 54.840 -0.225 0.000 1.177 96 L CB -1.177 40.735 42.059 -0.246 0.000 1.555 96 L HN 0.771 nan 8.230 nan 0.000 0.473 97 Y N -1.085 119.219 120.300 0.006 0.000 2.497 97 Y HA -0.278 4.272 4.550 0.000 0.000 0.292 97 Y C 1.863 177.759 175.900 -0.008 0.000 1.137 97 Y CA 0.580 58.683 58.100 0.005 0.000 1.285 97 Y CB -0.192 38.306 38.460 0.063 0.000 0.991 97 Y HN 0.508 nan 8.280 nan 0.000 0.556 98 Y N -3.170 117.219 120.300 0.148 0.000 2.529 98 Y HA 0.118 4.668 4.550 0.000 0.000 0.290 98 Y C 1.130 177.071 175.900 0.068 0.000 1.177 98 Y CA -0.023 58.133 58.100 0.093 0.000 1.305 98 Y CB -0.504 37.995 38.460 0.065 0.000 1.047 98 Y HN -0.014 nan 8.280 nan 0.000 0.522 99 L N 0.498 121.513 121.223 -0.347 0.000 2.567 99 L HA 0.202 4.542 4.340 0.000 0.000 0.225 99 L C 1.902 178.732 176.870 -0.066 0.000 1.119 99 L CA 0.507 55.205 54.840 -0.237 0.000 0.871 99 L CB -0.575 41.306 42.059 -0.297 0.000 1.036 99 L HN 0.207 nan 8.230 nan 0.000 0.459 100 R N -0.045 120.446 120.500 -0.014 0.000 2.307 100 R HA -0.003 4.338 4.340 0.000 0.000 0.199 100 R C 0.260 176.573 176.300 0.021 0.000 1.000 100 R CA 0.485 56.593 56.100 0.013 0.000 1.023 100 R CB 0.097 30.416 30.300 0.031 0.000 0.908 100 R HN 0.410 nan 8.270 nan 0.000 0.473 101 E N -0.166 120.056 120.200 0.036 0.000 2.815 101 E HA 0.168 4.518 4.350 0.000 0.000 0.211 101 E C 0.517 177.143 176.600 0.042 0.000 1.004 101 E CA -0.160 56.265 56.400 0.042 0.000 1.173 101 E CB 0.733 30.468 29.700 0.058 0.000 1.163 101 E HN 0.125 nan 8.360 nan 0.000 0.449 102 R N -0.128 120.389 120.500 0.028 0.000 2.428 102 R HA 0.101 4.441 4.340 0.000 0.000 0.193 102 R C 0.218 176.528 176.300 0.018 0.000 0.852 102 R CA 0.437 56.555 56.100 0.030 0.000 1.055 102 R CB 0.282 30.604 30.300 0.037 0.000 1.343 102 R HN 0.151 nan 8.270 nan 0.000 0.655 103 T N 1.319 115.878 114.554 0.008 0.000 1.090 103 T HA -0.166 4.184 4.350 0.000 0.000 0.709 103 T C 0.353 175.055 174.700 0.004 0.000 0.980 103 T CA 0.949 63.051 62.100 0.003 0.000 3.755 103 T CB -1.207 67.663 68.868 0.004 0.000 2.125 103 T HN 0.831 nan 8.240 nan 0.000 0.375 104 G N 4.739 113.539 108.800 -0.000 0.000 2.939 104 G HA2 -0.060 3.900 3.960 0.000 0.000 0.278 104 G HA3 -0.060 3.900 3.960 0.000 0.000 0.278 104 G C 0.561 175.465 174.900 0.007 0.000 1.487 104 G CA 0.367 45.467 45.100 0.001 0.000 0.935 104 G HN 1.470 nan 8.290 nan 0.000 0.553 105 K N -1.818 118.587 120.400 0.007 0.000 10.351 105 K HA -0.402 3.918 4.320 0.000 0.000 0.513 105 K C 2.494 179.106 176.600 0.021 0.000 0.469 105 K CA 3.837 60.131 56.287 0.012 0.000 1.787 105 K CB -2.059 30.448 32.500 0.011 0.000 0.832 105 K HN 2.016 nan 8.250 nan 0.000 1.184 106 A N 1.054 123.890 122.820 0.026 0.000 2.216 106 A HA 0.245 4.565 4.320 0.000 0.000 0.214 106 A C 2.099 179.713 177.584 0.050 0.000 1.160 106 A CA 2.121 54.183 52.037 0.041 0.000 0.725 106 A CB -0.375 18.651 19.000 0.043 0.000 0.784 106 A HN 0.612 nan 8.150 nan 0.000 0.472 107 A N -0.699 122.139 122.820 0.030 0.000 2.220 107 A HA 0.324 4.644 4.320 0.000 0.000 0.211 107 A C 1.122 178.713 177.584 0.010 0.000 1.176 107 A CA -0.296 51.750 52.037 0.015 0.000 0.834 107 A CB 0.064 19.064 19.000 -0.001 0.000 0.868 107 A HN 0.451 nan 8.150 nan 0.000 0.488 108 R N 0.258 120.769 120.500 0.018 0.000 2.641 108 R HA 0.500 4.840 4.340 0.000 0.000 0.269 108 R C 0.030 176.347 176.300 0.028 0.000 1.074 108 R CA 0.306 56.415 56.100 0.015 0.000 1.133 108 R CB 0.461 30.768 30.300 0.013 0.000 1.029 108 R HN 0.581 nan 8.270 nan 0.000 0.488 109 I N -2.112 118.472 120.570 0.023 0.000 2.689 109 I HA 0.503 4.673 4.170 0.000 0.000 0.299 109 I C -0.348 175.785 176.117 0.027 0.000 1.059 109 I CA -1.404 59.918 61.300 0.036 0.000 1.055 109 I CB 2.046 40.068 38.000 0.037 0.000 1.243 109 I HN 0.210 nan 8.210 nan 0.000 0.425 110 K N 2.837 123.255 120.400 0.031 0.000 2.229 110 K HA 0.141 4.461 4.320 0.000 0.000 0.250 110 K C -0.302 176.308 176.600 0.017 0.000 1.016 110 K CA -0.022 56.278 56.287 0.022 0.000 0.866 110 K CB 0.350 32.864 32.500 0.022 0.000 1.028 110 K HN 0.617 nan 8.250 nan 0.000 0.514 111 E N 0.255 120.462 120.200 0.012 0.000 2.222 111 E HA 0.305 4.655 4.350 0.000 0.000 0.267 111 E C 0.660 177.265 176.600 0.010 0.000 0.963 111 E CA -0.498 55.908 56.400 0.009 0.000 0.837 111 E CB 0.958 30.661 29.700 0.005 0.000 1.183 111 E HN 0.295 nan 8.360 nan 0.000 0.403 112 R N 0.766 121.271 120.500 0.008 0.000 2.276 112 R HA 0.171 4.511 4.340 0.000 0.000 0.196 112 R C 0.053 176.356 176.300 0.006 0.000 0.961 112 R CA 0.178 56.283 56.100 0.009 0.000 1.024 112 R CB -0.663 29.643 30.300 0.009 0.000 0.940 112 R HN 0.628 nan 8.270 nan 0.000 0.480 113 L N 1.372 122.598 121.223 0.004 0.000 3.943 113 L HA -0.275 4.065 4.340 0.000 0.000 0.529 113 L C -1.189 175.683 176.870 0.002 0.000 1.173 113 L CA 0.291 55.133 54.840 0.003 0.000 0.737 113 L CB -1.890 40.171 42.059 0.003 0.000 1.321 113 L HN 0.294 nan 8.230 nan 0.000 0.794 114 N N 0.000 118.701 118.700 0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667