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 3ofc_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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.208 63.200 0.012 0.000 0.593 2 N N 0.086 118.789 118.700 0.005 0.000 1.976 2 N HA 0.235 4.975 4.740 0.000 0.000 0.273 2 N C 0.635 176.145 175.510 -0.001 0.000 1.228 2 N CA 0.263 53.313 53.050 0.001 0.000 0.762 2 N CB -0.021 38.467 38.487 0.001 0.000 1.535 2 N HN 0.208 nan 8.380 nan 0.000 0.577 3 I N 1.235 121.805 120.570 0.001 0.000 2.852 3 I HA 0.260 4.430 4.170 0.000 0.000 0.264 3 I C 0.673 176.791 176.117 0.001 0.000 1.179 3 I CA 0.409 61.709 61.300 0.001 0.000 1.480 3 I CB -0.172 37.829 38.000 0.003 0.000 1.111 3 I HN 0.075 nan 8.210 nan 0.000 0.441 4 I N 0.557 121.130 120.570 0.004 0.000 3.233 4 I HA -0.051 4.119 4.170 0.000 0.000 0.231 4 I C 1.708 177.820 176.117 -0.008 0.000 1.255 4 I CA 0.061 61.364 61.300 0.004 0.000 0.809 4 I CB 0.111 38.121 38.000 0.017 0.000 1.688 4 I HN 0.066 nan 8.210 nan 0.000 0.910 5 K N 0.202 120.590 120.400 -0.019 0.000 11.208 5 K HA -0.362 3.958 4.320 0.000 0.000 0.528 5 K C 1.585 178.165 176.600 -0.034 0.000 0.393 5 K CA 2.301 58.569 56.287 -0.031 0.000 1.921 5 K CB -1.330 31.158 32.500 -0.019 0.000 0.787 5 K HN 0.662 nan 8.250 nan 0.000 1.252 6 Q N -0.192 119.595 119.800 -0.022 0.000 2.242 6 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 6 Q C 1.803 177.789 176.000 -0.023 0.000 0.992 6 Q CA 2.104 57.895 55.803 -0.021 0.000 0.889 6 Q CB -0.140 28.590 28.738 -0.013 0.000 0.913 6 Q HN 0.426 nan 8.270 nan 0.000 0.422 7 L N 0.501 121.712 121.223 -0.020 0.000 2.209 7 L HA -0.045 4.295 4.340 0.000 0.000 0.207 7 L C 1.781 178.632 176.870 -0.030 0.000 1.094 7 L CA 1.635 56.465 54.840 -0.017 0.000 0.790 7 L CB -0.238 41.819 42.059 -0.004 0.000 0.932 7 L HN 0.160 nan 8.230 nan 0.000 0.447 8 E N -1.070 119.100 120.200 -0.050 0.000 2.057 8 E HA -0.166 4.184 4.350 0.000 0.000 0.190 8 E C 1.892 178.426 176.600 -0.109 0.000 0.969 8 E CA 0.771 57.117 56.400 -0.089 0.000 0.812 8 E CB -0.215 29.404 29.700 -0.135 0.000 0.777 8 E HN 0.586 nan 8.360 nan 0.000 0.455 9 Q N 1.777 121.518 119.800 -0.097 0.000 2.173 9 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 9 Q C 1.723 177.668 176.000 -0.092 0.000 0.989 9 Q CA 1.979 57.721 55.803 -0.102 0.000 0.872 9 Q CB -0.794 27.903 28.738 -0.069 0.000 0.909 9 Q HN 0.397 nan 8.270 nan 0.000 0.420 10 E N 0.354 120.515 120.200 -0.065 0.000 2.533 10 E HA -0.167 4.183 4.350 0.000 0.000 0.203 10 E C 1.271 177.838 176.600 -0.054 0.000 1.101 10 E CA 0.710 57.080 56.400 -0.049 0.000 0.894 10 E CB 0.053 29.733 29.700 -0.033 0.000 0.843 10 E HN 0.554 nan 8.360 nan 0.000 0.552 11 Q N -0.257 119.493 119.800 -0.083 0.000 2.157 11 Q HA 0.261 4.601 4.340 0.000 0.000 0.235 11 Q C -0.016 175.899 176.000 -0.142 0.000 0.803 11 Q CA -0.227 55.529 55.803 -0.079 0.000 0.967 11 Q CB 0.732 29.434 28.738 -0.060 0.000 1.150 11 Q HN 0.339 nan 8.270 nan 0.000 0.482 12 M N 1.711 121.164 119.600 -0.244 0.000 2.211 12 M HA 0.220 4.700 4.480 0.000 0.000 0.356 12 M C -0.250 175.900 176.300 -0.251 0.000 1.216 12 M CA 0.117 55.105 55.300 -0.520 0.000 1.134 12 M CB 0.839 33.092 32.600 -0.579 0.000 1.564 12 M HN -0.210 nan 8.290 nan 0.000 0.463 13 K N 3.321 123.667 120.400 -0.090 0.000 2.448 13 K HA 0.014 4.334 4.320 0.000 0.000 0.278 13 K C -0.226 176.444 176.600 0.117 0.000 1.009 13 K CA 0.241 56.614 56.287 0.144 0.000 0.995 13 K CB 0.258 32.956 32.500 0.330 0.000 0.917 13 K HN 0.596 nan 8.250 nan 0.000 0.481 14 Q N 2.692 122.535 119.800 0.070 0.000 2.788 14 Q HA 0.141 4.481 4.340 0.000 0.000 0.261 14 Q C -0.882 175.149 176.000 0.051 0.000 1.029 14 Q CA -0.389 55.447 55.803 0.054 0.000 0.848 14 Q CB 0.346 29.096 28.738 0.021 0.000 1.185 14 Q HN 0.748 nan 8.270 nan 0.000 0.482 15 D N -1.129 119.309 120.400 0.064 0.000 2.788 15 D HA -0.087 4.553 4.640 0.000 0.000 0.447 15 D C -0.105 176.228 176.300 0.056 0.000 1.215 15 D CA -0.157 53.873 54.000 0.050 0.000 1.028 15 D CB -0.763 40.068 40.800 0.051 0.000 1.694 15 D HN 0.179 nan 8.370 nan 0.000 0.352 16 V N 1.616 121.574 119.914 0.073 0.000 2.441 16 V HA 0.286 4.406 4.120 0.000 0.000 0.279 16 V C -1.199 174.907 176.094 0.021 0.000 0.990 16 V CA -0.939 61.407 62.300 0.076 0.000 1.116 16 V CB -0.913 30.951 31.823 0.069 0.000 0.977 16 V HN 0.157 nan 8.190 nan 0.000 0.470 17 P HA 0.126 nan 4.420 nan 0.000 0.274 17 P C -0.073 177.193 177.300 -0.057 0.000 1.264 17 P CA -0.216 62.902 63.100 0.031 0.000 0.795 17 P CB 0.745 32.492 31.700 0.078 0.000 1.064 18 S N -0.607 115.049 115.700 -0.074 0.000 2.438 18 S HA 0.383 4.853 4.470 0.000 0.000 0.293 18 S C 0.527 175.083 174.600 -0.074 0.000 1.141 18 S CA -0.720 57.355 58.200 -0.207 0.000 1.080 18 S CB -0.629 62.494 63.200 -0.130 0.000 0.978 18 S HN 0.324 nan 8.310 nan 0.000 0.479 19 F N 3.478 123.336 119.950 -0.152 0.000 2.324 19 F HA 0.553 5.080 4.527 -0.000 0.000 0.260 19 F C 1.114 176.849 175.800 -0.109 0.000 1.073 19 F CA -0.884 57.017 58.000 -0.164 0.000 1.073 19 F CB -0.429 38.411 39.000 -0.268 0.000 1.114 19 F HN 0.641 nan 8.300 nan 0.000 0.588 20 R N 1.435 121.965 120.500 0.051 0.000 1.050 20 R HA -0.102 4.238 4.340 0.000 0.000 0.427 20 R C -3.214 173.128 176.300 0.070 0.000 1.355 20 R CA -0.276 55.841 56.100 0.030 0.000 1.110 20 R CB -1.490 28.807 30.300 -0.005 0.000 3.300 20 R HN 0.125 nan 8.270 nan 0.000 0.509 21 P HA 0.008 nan 4.420 nan 0.000 0.267 21 P C 0.833 178.145 177.300 0.019 0.000 1.201 21 P CA 1.360 64.480 63.100 0.033 0.000 0.775 21 P CB 0.528 32.228 31.700 0.001 0.000 0.854 22 G N 1.481 110.286 108.800 0.009 0.000 2.383 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.229 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.229 22 G C 0.039 174.947 174.900 0.012 0.000 1.089 22 G CA 0.128 45.233 45.100 0.009 0.000 0.640 22 G HN 0.537 nan 8.290 nan 0.000 0.510 23 D N 0.141 120.552 120.400 0.018 0.000 2.419 23 D HA 0.442 5.082 4.640 0.000 0.000 0.236 23 D C 1.254 177.552 176.300 -0.003 0.000 1.165 23 D CA 1.069 55.077 54.000 0.012 0.000 0.882 23 D CB 1.065 41.882 40.800 0.029 0.000 1.201 23 D HN 0.086 nan 8.370 nan 0.000 0.443 24 T N 0.223 114.769 114.554 -0.013 0.000 3.040 24 T HA 0.039 4.389 4.350 0.000 0.000 0.250 24 T C 0.437 175.119 174.700 -0.031 0.000 1.058 24 T CA -0.168 61.923 62.100 -0.014 0.000 0.988 24 T CB -0.033 68.827 68.868 -0.013 0.000 0.993 24 T HN 0.355 nan 8.240 nan 0.000 0.519 25 V N 3.179 123.053 119.914 -0.067 0.000 3.202 25 V HA -0.194 3.926 4.120 0.000 0.000 0.242 25 V C -0.073 175.973 176.094 -0.079 0.000 1.933 25 V CA 0.789 63.017 62.300 -0.120 0.000 1.763 25 V CB 0.121 31.776 31.823 -0.279 0.000 0.860 25 V HN 0.644 nan 8.190 nan 0.000 0.435 26 E N 6.456 126.605 120.200 -0.085 0.000 2.145 26 E HA 0.593 4.943 4.350 0.000 0.000 0.270 26 E C -1.097 175.444 176.600 -0.097 0.000 0.906 26 E CA -0.949 55.418 56.400 -0.054 0.000 0.761 26 E CB 1.924 31.596 29.700 -0.047 0.000 1.116 26 E HN 0.710 nan 8.360 nan 0.000 0.408 27 V N 4.962 124.818 119.914 -0.097 0.000 2.350 27 V HA 0.241 4.361 4.120 0.000 0.000 0.276 27 V C -0.020 176.005 176.094 -0.114 0.000 1.028 27 V CA -0.769 61.407 62.300 -0.206 0.000 0.860 27 V CB 1.034 32.521 31.823 -0.561 0.000 0.990 27 V HN 0.681 nan 8.190 nan 0.000 0.453 28 K N 3.190 123.514 120.400 -0.127 0.000 2.202 28 K HA 0.654 4.974 4.320 0.000 0.000 0.264 28 K C -0.733 175.782 176.600 -0.141 0.000 1.010 28 K CA -0.116 56.089 56.287 -0.137 0.000 0.940 28 K CB 1.369 33.749 32.500 -0.199 0.000 0.983 28 K HN 0.456 nan 8.250 nan 0.000 0.475 29 V N 2.226 122.060 119.914 -0.135 0.000 2.817 29 V HA 0.231 4.351 4.120 0.000 0.000 0.303 29 V C -1.276 174.768 176.094 -0.083 0.000 1.151 29 V CA -1.053 61.214 62.300 -0.055 0.000 0.929 29 V CB 1.290 33.179 31.823 0.110 0.000 1.030 29 V HN 0.720 nan 8.190 nan 0.000 0.427 30 W N 3.455 124.788 121.300 0.054 0.000 2.158 30 W HA 0.550 5.210 4.660 0.000 0.000 0.339 30 W C 0.116 176.661 176.519 0.043 0.000 1.294 30 W CA 0.239 57.609 57.345 0.043 0.000 1.231 30 W CB 0.801 30.283 29.460 0.036 0.000 1.143 30 W HN 0.413 nan 8.180 nan 0.000 0.571 31 V N 3.946 124.048 119.914 0.313 0.000 2.852 31 V HA 0.261 4.381 4.120 0.000 0.000 0.300 31 V C -0.946 175.243 176.094 0.158 0.000 1.205 31 V CA -1.076 61.336 62.300 0.187 0.000 0.940 31 V CB 2.007 33.904 31.823 0.124 0.000 1.047 31 V HN 0.230 nan 8.190 nan 0.000 0.429 32 V N 6.001 125.981 119.914 0.111 0.000 2.359 32 V HA 0.157 4.277 4.120 0.000 0.000 0.248 32 V C 1.360 177.494 176.094 0.066 0.000 1.091 32 V CA 0.426 62.774 62.300 0.079 0.000 1.103 32 V CB -0.005 31.848 31.823 0.049 0.000 1.176 32 V HN 1.064 nan 8.190 nan 0.000 0.488 33 E N 5.387 125.630 120.200 0.072 0.000 1.973 33 E HA -0.226 4.124 4.350 0.000 0.000 0.233 33 E C 1.759 178.383 176.600 0.041 0.000 0.960 33 E CA 2.609 59.042 56.400 0.055 0.000 0.884 33 E CB -0.588 29.144 29.700 0.053 0.000 0.817 33 E HN 0.614 nan 8.360 nan 0.000 0.570 34 G N -3.011 105.809 108.800 0.034 0.000 2.414 34 G HA2 0.102 4.062 3.960 0.000 0.000 0.198 34 G HA3 0.102 4.062 3.960 0.000 0.000 0.198 34 G C 0.866 175.781 174.900 0.024 0.000 1.399 34 G CA 0.552 45.668 45.100 0.026 0.000 0.618 34 G HN 0.323 nan 8.290 nan 0.000 1.054 35 S N -0.136 115.581 115.700 0.027 0.000 2.787 35 S HA 0.374 4.844 4.470 0.000 0.000 0.255 35 S C 0.090 174.708 174.600 0.031 0.000 1.051 35 S CA -0.316 57.899 58.200 0.024 0.000 1.124 35 S CB 1.044 64.256 63.200 0.020 0.000 1.104 35 S HN 0.290 nan 8.310 nan 0.000 0.623 36 K N 1.800 122.225 120.400 0.042 0.000 2.378 36 K HA 0.603 4.923 4.320 0.000 0.000 0.244 36 K C -0.797 175.850 176.600 0.078 0.000 1.039 36 K CA -0.961 55.359 56.287 0.056 0.000 0.863 36 K CB 0.949 33.484 32.500 0.058 0.000 1.326 36 K HN -0.081 nan 8.250 nan 0.000 0.460 37 K N 1.298 121.765 120.400 0.111 0.000 2.827 37 K HA 0.250 4.570 4.320 0.000 0.000 0.186 37 K C -0.825 175.963 176.600 0.314 0.000 1.093 37 K CA -0.639 55.755 56.287 0.178 0.000 0.993 37 K CB 0.609 33.178 32.500 0.116 0.000 1.199 37 K HN 0.737 nan 8.250 nan 0.000 0.598 38 R N 1.172 121.816 120.500 0.239 0.000 2.810 38 R HA 0.541 4.881 4.340 0.000 0.000 0.245 38 R C -0.908 175.431 176.300 0.064 0.000 1.168 38 R CA -0.802 55.410 56.100 0.187 0.000 1.096 38 R CB 0.420 30.771 30.300 0.084 0.000 1.259 38 R HN 0.172 nan 8.270 nan 0.000 0.518 39 L N 1.093 122.212 121.223 -0.174 0.000 2.312 39 L HA 0.334 4.674 4.340 0.000 0.000 0.281 39 L C 0.235 177.031 176.870 -0.124 0.000 1.070 39 L CA -0.006 54.653 54.840 -0.302 0.000 0.805 39 L CB 1.160 42.908 42.059 -0.518 0.000 1.174 39 L HN 0.620 nan 8.230 nan 0.000 0.434 40 Q N 2.689 122.447 119.800 -0.071 0.000 2.333 40 Q HA 0.785 5.125 4.340 0.000 0.000 0.267 40 Q C -1.203 174.806 176.000 0.014 0.000 1.012 40 Q CA -0.863 54.937 55.803 -0.006 0.000 0.824 40 Q CB 1.961 30.727 28.738 0.045 0.000 1.290 40 Q HN 0.760 nan 8.270 nan 0.000 0.449 41 A N 3.599 126.429 122.820 0.016 0.000 2.316 41 A HA 0.649 4.969 4.320 0.000 0.000 0.284 41 A C -1.442 176.220 177.584 0.129 0.000 1.115 41 A CA -0.387 51.672 52.037 0.037 0.000 0.812 41 A CB 0.470 19.462 19.000 -0.014 0.000 1.064 41 A HN 0.706 nan 8.150 nan 0.000 0.489 42 F N 0.982 120.934 119.950 0.004 0.000 2.562 42 F HA 0.546 5.073 4.527 -0.000 0.000 0.319 42 F C -0.418 175.396 175.800 0.022 0.000 1.154 42 F CA -0.404 57.630 58.000 0.057 0.000 0.931 42 F CB 1.674 40.791 39.000 0.194 0.000 1.198 42 F HN 0.707 nan 8.300 nan 0.000 0.444 43 E N 4.463 124.563 120.200 -0.168 0.000 2.248 43 E HA 0.764 5.114 4.350 0.000 0.000 0.267 43 E C -0.743 175.799 176.600 -0.096 0.000 0.877 43 E CA -0.745 55.627 56.400 -0.047 0.000 0.759 43 E CB 2.079 31.731 29.700 -0.080 0.000 1.182 43 E HN 0.988 nan 8.360 nan 0.000 0.418 44 G N 1.055 109.886 108.800 0.051 0.000 2.325 44 G HA2 0.224 4.184 3.960 0.000 0.000 0.295 44 G HA3 0.224 4.184 3.960 0.000 0.000 0.295 44 G C -1.587 173.365 174.900 0.086 0.000 1.274 44 G CA -0.521 44.618 45.100 0.065 0.000 0.857 44 G HN 0.412 nan 8.290 nan 0.000 0.499 45 V N 0.959 120.924 119.914 0.086 0.000 2.350 45 V HA 0.417 4.537 4.120 0.000 0.000 0.276 45 V C 0.776 176.920 176.094 0.082 0.000 1.028 45 V CA -0.573 61.761 62.300 0.056 0.000 0.860 45 V CB 1.182 33.019 31.823 0.023 0.000 0.990 45 V HN 0.639 nan 8.190 nan 0.000 0.453 46 V N 7.307 127.264 119.914 0.071 0.000 2.584 46 V HA -0.036 4.084 4.120 0.000 0.000 0.303 46 V C 1.149 177.274 176.094 0.052 0.000 1.035 46 V CA 1.297 63.655 62.300 0.097 0.000 1.172 46 V CB 0.533 32.397 31.823 0.068 0.000 0.896 46 V HN 0.872 nan 8.190 nan 0.000 0.486 47 I N 2.380 122.982 120.570 0.054 0.000 4.338 47 I HA 0.749 4.919 4.170 0.000 0.000 0.329 47 I C 0.407 176.471 176.117 -0.088 0.000 1.378 47 I CA -0.016 61.258 61.300 -0.043 0.000 1.170 47 I CB 0.534 38.511 38.000 -0.037 0.000 1.206 47 I HN 0.525 nan 8.210 nan 0.000 0.432 48 A N 1.636 124.472 122.820 0.027 0.000 2.589 48 A HA 0.832 5.152 4.320 0.000 0.000 0.296 48 A C -1.353 176.315 177.584 0.140 0.000 1.062 48 A CA -0.405 51.647 52.037 0.026 0.000 0.686 48 A CB 1.630 20.675 19.000 0.075 0.000 1.282 48 A HN 0.205 nan 8.150 nan 0.000 0.404 49 I N 2.259 122.900 120.570 0.119 0.000 2.499 49 I HA 0.269 4.439 4.170 0.000 0.000 0.288 49 I C 1.051 177.252 176.117 0.139 0.000 1.048 49 I CA -1.024 60.382 61.300 0.177 0.000 1.062 49 I CB 2.339 40.434 38.000 0.158 0.000 1.238 49 I HN 1.028 nan 8.210 nan 0.000 0.426 50 R N 4.717 125.320 120.500 0.171 0.000 2.433 50 R HA -0.053 4.287 4.340 0.000 0.000 0.183 50 R C -0.153 176.210 176.300 0.105 0.000 0.879 50 R CA 0.706 56.889 56.100 0.137 0.000 0.951 50 R CB -0.545 29.853 30.300 0.164 0.000 0.654 50 R HN 0.692 nan 8.270 nan 0.000 0.504 51 N N 0.557 119.318 118.700 0.102 0.000 2.596 51 N HA -0.097 4.643 4.740 0.000 0.000 0.274 51 N C -1.251 174.308 175.510 0.082 0.000 1.258 51 N CA 0.571 53.664 53.050 0.071 0.000 0.636 51 N CB -0.251 38.263 38.487 0.044 0.000 0.928 51 N HN 0.551 nan 8.380 nan 0.000 0.540 52 R N 0.257 120.817 120.500 0.100 0.000 2.488 52 R HA 0.249 4.589 4.340 0.000 0.000 0.215 52 R C 1.154 177.510 176.300 0.093 0.000 1.293 52 R CA 0.200 56.366 56.100 0.109 0.000 1.343 52 R CB -0.080 30.315 30.300 0.157 0.000 1.425 52 R HN 0.664 nan 8.270 nan 0.000 0.788 53 G N 1.488 110.335 108.800 0.078 0.000 2.661 53 G HA2 -0.421 3.539 3.960 0.000 0.000 0.327 53 G HA3 -0.421 3.539 3.960 0.000 0.000 0.327 53 G C 0.963 175.934 174.900 0.119 0.000 1.320 53 G CA 0.713 45.850 45.100 0.060 0.000 0.997 53 G HN 0.381 nan 8.290 nan 0.000 0.543 54 L N 0.647 121.810 121.223 -0.099 0.000 2.450 54 L HA -0.011 4.329 4.340 0.000 0.000 0.225 54 L C 2.237 179.162 176.870 0.092 0.000 1.145 54 L CA 2.763 57.553 54.840 -0.083 0.000 0.801 54 L CB -0.440 41.426 42.059 -0.322 0.000 0.924 54 L HN 0.624 nan 8.230 nan 0.000 0.447 55 H N -2.098 117.082 119.070 0.184 0.000 2.705 55 H HA 0.362 4.918 4.556 -0.000 0.000 0.269 55 H C 0.877 176.273 175.328 0.113 0.000 0.998 55 H CA 0.178 56.301 56.048 0.125 0.000 1.193 55 H CB -0.230 29.579 29.762 0.079 0.000 1.485 55 H HN 0.233 nan 8.280 nan 0.000 0.521 56 S N 1.243 117.077 115.700 0.223 0.000 2.599 56 S HA 0.261 4.731 4.470 0.000 0.000 0.303 56 S C 0.555 175.238 174.600 0.138 0.000 1.267 56 S CA 0.406 58.699 58.200 0.155 0.000 1.055 56 S CB 0.422 63.686 63.200 0.107 0.000 0.790 56 S HN 0.511 nan 8.310 nan 0.000 0.500 57 A N 2.635 125.548 122.820 0.155 0.000 2.480 57 A HA 0.613 4.933 4.320 0.000 0.000 0.289 57 A C -0.367 177.322 177.584 0.176 0.000 1.044 57 A CA -1.060 51.042 52.037 0.108 0.000 0.761 57 A CB 0.584 19.591 19.000 0.012 0.000 1.289 57 A HN 0.714 nan 8.150 nan 0.000 0.401 58 F N 0.678 120.716 119.950 0.147 0.000 2.368 58 F HA 0.868 5.395 4.527 -0.000 0.000 0.315 58 F C 0.246 176.126 175.800 0.133 0.000 1.145 58 F CA -0.491 57.595 58.000 0.143 0.000 1.095 58 F CB 0.957 40.046 39.000 0.148 0.000 1.286 58 F HN 0.312 nan 8.300 nan 0.000 0.530 59 T N 1.272 115.975 114.554 0.249 0.000 2.881 59 T HA 0.533 4.883 4.350 0.000 0.000 0.291 59 T C -1.018 173.803 174.700 0.202 0.000 0.990 59 T CA -0.671 61.504 62.100 0.125 0.000 0.976 59 T CB 1.379 70.311 68.868 0.108 0.000 0.970 59 T HN 0.561 nan 8.240 nan 0.000 0.438 60 V N 3.864 123.897 119.914 0.199 0.000 2.326 60 V HA 0.447 4.567 4.120 0.000 0.000 0.281 60 V C 0.500 176.782 176.094 0.314 0.000 1.015 60 V CA -1.001 61.479 62.300 0.301 0.000 0.823 60 V CB 1.024 33.136 31.823 0.482 0.000 1.009 60 V HN 0.702 nan 8.190 nan 0.000 0.436 61 R N 2.945 123.577 120.500 0.221 0.000 2.543 61 R HA 0.307 4.647 4.340 0.000 0.000 0.277 61 R C 0.686 177.093 176.300 0.179 0.000 1.074 61 R CA 0.033 56.240 56.100 0.179 0.000 1.076 61 R CB 1.133 31.489 30.300 0.094 0.000 0.993 61 R HN 0.740 nan 8.270 nan 0.000 0.459 62 K N 2.268 122.745 120.400 0.129 0.000 2.493 62 K HA 0.191 4.511 4.320 0.000 0.000 0.201 62 K C 0.181 176.758 176.600 -0.038 0.000 1.355 62 K CA -0.020 56.260 56.287 -0.012 0.000 0.953 62 K CB 0.459 32.852 32.500 -0.178 0.000 1.316 62 K HN 0.639 nan 8.250 nan 0.000 0.522 63 I N 3.002 123.572 120.570 -0.001 0.000 6.945 63 I HA -0.274 3.896 4.170 0.000 0.000 0.126 63 I C -0.207 175.888 176.117 -0.038 0.000 1.748 63 I CA 0.301 61.594 61.300 -0.011 0.000 2.254 63 I CB -1.619 36.377 38.000 -0.006 0.000 3.408 63 I HN 0.221 nan 8.210 nan 0.000 0.230 64 S N 4.199 119.870 115.700 -0.047 0.000 2.562 64 S HA 0.134 4.604 4.470 0.000 0.000 0.281 64 S C 1.088 175.667 174.600 -0.034 0.000 1.333 64 S CA -0.170 57.992 58.200 -0.062 0.000 1.052 64 S CB 0.577 63.739 63.200 -0.063 0.000 0.884 64 S HN 0.630 nan 8.310 nan 0.000 0.506 65 N N 3.388 122.066 118.700 -0.037 0.000 1.552 65 N HA -0.109 4.631 4.740 0.000 0.000 0.336 65 N C 0.936 176.438 175.510 -0.014 0.000 1.263 65 N CA 0.936 53.972 53.050 -0.023 0.000 0.849 65 N CB -1.270 37.203 38.487 -0.023 0.000 1.118 65 N HN 1.164 nan 8.380 nan 0.000 0.503 66 G N 1.273 110.067 108.800 -0.010 0.000 2.539 66 G HA2 -0.202 3.758 3.960 0.000 0.000 0.230 66 G HA3 -0.202 3.758 3.960 0.000 0.000 0.230 66 G C -0.625 174.273 174.900 -0.002 0.000 1.758 66 G CA 0.394 45.491 45.100 -0.005 0.000 1.433 66 G HN 0.836 nan 8.290 nan 0.000 0.494 67 E N -0.540 119.660 120.200 0.000 0.000 2.442 67 E HA 0.585 4.935 4.350 0.000 0.000 0.271 67 E C 0.466 177.071 176.600 0.010 0.000 1.002 67 E CA 0.394 56.797 56.400 0.005 0.000 0.864 67 E CB 0.679 30.383 29.700 0.007 0.000 1.573 67 E HN 1.218 nan 8.360 nan 0.000 0.456 68 G N -0.098 108.712 108.800 0.017 0.000 2.391 68 G HA2 0.404 4.364 3.960 0.000 0.000 0.234 68 G HA3 0.404 4.364 3.960 0.000 0.000 0.234 68 G C -0.461 174.466 174.900 0.044 0.000 1.284 68 G CA 0.447 45.565 45.100 0.030 0.000 0.873 68 G HN 0.625 nan 8.290 nan 0.000 0.549 69 V N 0.655 120.615 119.914 0.077 0.000 2.638 69 V HA 0.724 4.844 4.120 0.000 0.000 0.306 69 V C -0.575 175.630 176.094 0.184 0.000 1.052 69 V CA -1.041 61.329 62.300 0.116 0.000 0.885 69 V CB 1.964 33.877 31.823 0.150 0.000 0.999 69 V HN 0.785 nan 8.190 nan 0.000 0.424 70 E N 4.154 124.416 120.200 0.103 0.000 2.183 70 E HA 0.603 4.953 4.350 0.000 0.000 0.271 70 E C -0.872 175.683 176.600 -0.075 0.000 0.919 70 E CA -0.804 55.638 56.400 0.070 0.000 0.781 70 E CB 2.340 32.059 29.700 0.032 0.000 1.140 70 E HN 0.732 nan 8.360 nan 0.000 0.402 71 R N 2.251 122.616 120.500 -0.226 0.000 2.513 71 R HA 0.331 4.671 4.340 0.000 0.000 0.301 71 R C -1.223 174.703 176.300 -0.623 0.000 0.968 71 R CA -0.658 55.076 56.100 -0.611 0.000 0.872 71 R CB 1.249 30.812 30.300 -1.229 0.000 1.177 71 R HN 0.344 nan 8.270 nan 0.000 0.444 72 V N 2.548 122.127 119.914 -0.559 0.000 2.334 72 V HA 0.468 4.588 4.120 0.000 0.000 0.267 72 V C -0.357 175.369 176.094 -0.613 0.000 1.040 72 V CA -0.731 61.309 62.300 -0.433 0.000 0.866 72 V CB 0.096 31.775 31.823 -0.239 0.000 1.019 72 V HN 0.475 nan 8.190 nan 0.000 0.468 73 F N 2.526 122.117 119.950 -0.598 0.000 2.375 73 F HA 0.483 5.010 4.527 -0.000 0.000 0.333 73 F C 0.963 176.488 175.800 -0.458 0.000 1.104 73 F CA -0.461 57.182 58.000 -0.595 0.000 1.149 73 F CB 1.163 39.622 39.000 -0.902 0.000 1.190 73 F HN 0.419 nan 8.300 nan 0.000 0.533 74 Q N 1.679 121.437 119.800 -0.070 0.000 2.421 74 Q HA 0.082 4.422 4.340 0.000 0.000 0.242 74 Q C 1.232 177.261 176.000 0.048 0.000 1.024 74 Q CA -0.024 55.776 55.803 -0.003 0.000 0.891 74 Q CB 1.218 29.974 28.738 0.029 0.000 1.222 74 Q HN 0.931 nan 8.270 nan 0.000 0.483 75 T N -0.124 114.459 114.554 0.050 0.000 2.897 75 T HA -0.171 4.179 4.350 0.000 0.000 0.271 75 T C 0.862 175.561 174.700 -0.003 0.000 1.084 75 T CA 1.308 63.469 62.100 0.103 0.000 1.123 75 T CB 0.030 69.038 68.868 0.233 0.000 0.865 75 T HN 0.512 nan 8.240 nan 0.000 0.496 76 H N 0.995 120.160 119.070 0.157 0.000 2.524 76 H HA 0.425 4.981 4.556 0.000 0.000 0.280 76 H C 1.021 176.412 175.328 0.105 0.000 1.018 76 H CA 0.111 56.230 56.048 0.119 0.000 1.165 76 H CB -0.146 29.668 29.762 0.086 0.000 1.411 76 H HN 0.445 nan 8.280 nan 0.000 0.569 77 S N 1.681 117.498 115.700 0.194 0.000 2.576 77 S HA 0.075 4.545 4.470 0.000 0.000 0.276 77 S C -1.377 173.317 174.600 0.158 0.000 1.339 77 S CA -1.171 57.121 58.200 0.153 0.000 1.039 77 S CB 1.566 64.840 63.200 0.123 0.000 0.902 77 S HN -0.035 nan 8.310 nan 0.000 0.516 78 P HA -0.092 nan 4.420 nan 0.000 0.218 78 P C 1.318 178.739 177.300 0.202 0.000 1.148 78 P CA 0.969 64.148 63.100 0.131 0.000 0.822 78 P CB -0.210 31.530 31.700 0.067 0.000 0.784 79 V N -3.452 116.577 119.914 0.192 0.000 3.510 79 V HA -0.015 4.105 4.120 0.000 0.000 0.270 79 V C 1.528 177.787 176.094 0.276 0.000 1.201 79 V CA 1.078 63.533 62.300 0.258 0.000 1.166 79 V CB -0.988 30.938 31.823 0.172 0.000 0.825 79 V HN -0.081 nan 8.190 nan 0.000 0.484 80 V N 0.750 120.802 119.914 0.231 0.000 2.490 80 V HA 0.066 4.186 4.120 0.000 0.000 0.238 80 V C 1.824 177.981 176.094 0.106 0.000 1.056 80 V CA 2.035 64.422 62.300 0.145 0.000 1.075 80 V CB 0.169 32.060 31.823 0.114 0.000 0.746 80 V HN 0.906 nan 8.190 nan 0.000 0.479 81 D N -0.427 120.079 120.400 0.176 0.000 3.587 81 D HA -0.231 4.409 4.640 0.000 0.000 0.199 81 D C 0.537 176.871 176.300 0.057 0.000 1.393 81 D CA 1.559 55.660 54.000 0.169 0.000 2.278 81 D CB -1.195 39.694 40.800 0.149 0.000 1.271 81 D HN 0.578 nan 8.370 nan 0.000 0.427 82 S N -0.425 115.261 115.700 -0.022 0.000 2.614 82 S HA 0.575 5.045 4.470 0.000 0.000 0.275 82 S C -1.782 172.771 174.600 -0.078 0.000 1.161 82 S CA -0.651 57.522 58.200 -0.046 0.000 0.969 82 S CB 1.246 64.395 63.200 -0.084 0.000 1.059 82 S HN 0.529 nan 8.310 nan 0.000 0.482 83 I N 5.325 125.856 120.570 -0.066 0.000 2.497 83 I HA 0.537 4.707 4.170 0.000 0.000 0.284 83 I C -0.761 175.293 176.117 -0.105 0.000 1.060 83 I CA -0.099 61.123 61.300 -0.130 0.000 1.071 83 I CB 1.376 39.269 38.000 -0.178 0.000 1.216 83 I HN 0.802 nan 8.210 nan 0.000 0.442 84 S N 5.579 121.210 115.700 -0.114 0.000 2.566 84 S HA 0.501 4.971 4.470 0.000 0.000 0.298 84 S C 0.411 174.959 174.600 -0.087 0.000 1.083 84 S CA -0.548 57.608 58.200 -0.074 0.000 0.978 84 S CB 2.431 65.599 63.200 -0.053 0.000 1.073 84 S HN 0.453 nan 8.310 nan 0.000 0.491 85 V N 1.453 121.337 119.914 -0.050 0.000 2.426 85 V HA 0.052 4.172 4.120 0.000 0.000 0.242 85 V C 1.233 177.304 176.094 -0.039 0.000 1.036 85 V CA 1.969 64.243 62.300 -0.043 0.000 1.044 85 V CB -1.008 30.814 31.823 -0.003 0.000 0.688 85 V HN 1.042 nan 8.190 nan 0.000 0.462 86 K N -0.192 120.191 120.400 -0.030 0.000 8.125 86 K HA -0.234 4.086 4.320 0.000 0.000 0.489 86 K C 0.804 177.393 176.600 -0.019 0.000 0.360 86 K CA 2.215 58.486 56.287 -0.027 0.000 1.963 86 K CB -1.046 31.434 32.500 -0.033 0.000 0.652 86 K HN 0.628 nan 8.250 nan 0.000 0.914 87 R N 0.998 121.488 120.500 -0.017 0.000 2.651 87 R HA 0.456 4.796 4.340 0.000 0.000 0.278 87 R C -1.258 175.039 176.300 -0.005 0.000 1.010 87 R CA -0.566 55.528 56.100 -0.010 0.000 0.896 87 R CB 1.775 32.069 30.300 -0.009 0.000 1.211 87 R HN 0.172 nan 8.270 nan 0.000 0.456 88 R N 2.052 122.552 120.500 -0.001 0.000 2.272 88 R HA 0.347 4.687 4.340 0.000 0.000 0.323 88 R C -0.629 175.674 176.300 0.006 0.000 1.002 88 R CA -0.345 55.757 56.100 0.003 0.000 0.900 88 R CB 1.666 31.966 30.300 0.002 0.000 1.151 88 R HN 0.799 nan 8.270 nan 0.000 0.507 89 G N 1.276 110.083 108.800 0.010 0.000 2.412 89 G HA2 0.557 4.517 3.960 0.000 0.000 0.318 89 G HA3 0.557 4.517 3.960 0.000 0.000 0.318 89 G C -0.959 173.952 174.900 0.018 0.000 1.146 89 G CA -0.479 44.630 45.100 0.014 0.000 0.882 89 G HN 0.593 nan 8.290 nan 0.000 0.501 90 A N 0.550 123.384 122.820 0.023 0.000 2.260 90 A HA 0.616 4.936 4.320 0.000 0.000 0.314 90 A C 0.682 178.291 177.584 0.042 0.000 1.257 90 A CA -0.236 51.817 52.037 0.026 0.000 0.871 90 A CB 1.218 20.232 19.000 0.022 0.000 1.166 90 A HN 1.467 nan 8.150 nan 0.000 0.522 91 V N 0.608 120.549 119.914 0.045 0.000 3.221 91 V HA 0.182 4.302 4.120 0.000 0.000 0.254 91 V C 0.735 176.870 176.094 0.068 0.000 1.586 91 V CA 0.269 62.613 62.300 0.074 0.000 1.074 91 V CB -1.096 30.771 31.823 0.074 0.000 0.912 91 V HN 1.275 nan 8.190 nan 0.000 0.426 92 R N 1.769 122.293 120.500 0.040 0.000 3.038 92 R HA -0.252 4.088 4.340 0.000 0.000 0.242 92 R C -0.417 175.907 176.300 0.040 0.000 0.866 92 R CA 1.516 57.634 56.100 0.030 0.000 0.601 92 R CB -1.882 28.429 30.300 0.019 0.000 1.107 92 R HN 0.734 nan 8.270 nan 0.000 0.492 93 K N -0.685 119.740 120.400 0.042 0.000 2.768 93 K HA 0.388 4.708 4.320 0.000 0.000 0.283 93 K C -0.333 176.278 176.600 0.019 0.000 1.078 93 K CA 0.203 56.520 56.287 0.050 0.000 0.920 93 K CB 0.533 33.105 32.500 0.120 0.000 1.390 93 K HN 0.240 nan 8.250 nan 0.000 0.389 94 A N 2.594 125.408 122.820 -0.009 0.000 2.063 94 A HA 0.284 4.604 4.320 0.000 0.000 0.211 94 A C -0.061 177.457 177.584 -0.111 0.000 1.177 94 A CA 0.796 52.811 52.037 -0.036 0.000 0.759 94 A CB 0.085 19.074 19.000 -0.018 0.000 0.857 94 A HN 0.362 nan 8.150 nan 0.000 0.468 95 K N 0.348 120.631 120.400 -0.196 0.000 2.483 95 K HA 0.491 4.811 4.320 0.000 0.000 0.256 95 K C -0.737 175.553 176.600 -0.517 0.000 0.961 95 K CA -0.332 55.646 56.287 -0.516 0.000 0.873 95 K CB 1.446 33.464 32.500 -0.804 0.000 1.107 95 K HN 0.018 nan 8.250 nan 0.000 0.432 96 L N 4.573 125.503 121.223 -0.487 0.000 2.862 96 L HA 0.145 4.486 4.340 0.000 0.000 0.240 96 L C 0.352 176.950 176.870 -0.453 0.000 1.283 96 L CA 0.642 55.188 54.840 -0.490 0.000 1.117 96 L CB -1.440 40.387 42.059 -0.386 0.000 1.444 96 L HN 0.774 nan 8.230 nan 0.000 0.456 97 Y N -1.290 118.929 120.300 -0.136 0.000 2.315 97 Y HA -0.345 4.205 4.550 -0.000 0.000 0.288 97 Y C 2.227 178.091 175.900 -0.060 0.000 1.154 97 Y CA 1.055 59.115 58.100 -0.067 0.000 1.229 97 Y CB -0.570 37.899 38.460 0.015 0.000 0.980 97 Y HN 0.457 nan 8.280 nan 0.000 0.540 98 Y N -2.503 117.887 120.300 0.150 0.000 2.483 98 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 98 Y C 1.714 177.659 175.900 0.076 0.000 1.143 98 Y CA 0.234 58.391 58.100 0.096 0.000 1.289 98 Y CB -0.829 37.668 38.460 0.062 0.000 0.983 98 Y HN -0.001 nan 8.280 nan 0.000 0.556 99 L N 1.085 122.164 121.223 -0.240 0.000 2.265 99 L HA -0.092 4.248 4.340 0.000 0.000 0.215 99 L C 2.181 179.060 176.870 0.014 0.000 1.117 99 L CA 1.081 55.854 54.840 -0.112 0.000 0.782 99 L CB -1.034 40.904 42.059 -0.201 0.000 0.914 99 L HN 0.294 nan 8.230 nan 0.000 0.441 100 R N -0.152 120.372 120.500 0.040 0.000 2.280 100 R HA -0.054 4.286 4.340 0.000 0.000 0.207 100 R C 0.393 176.725 176.300 0.053 0.000 1.043 100 R CA 0.552 56.681 56.100 0.048 0.000 1.006 100 R CB 0.020 30.352 30.300 0.052 0.000 0.885 100 R HN 0.473 nan 8.270 nan 0.000 0.467 101 E N -0.249 119.995 120.200 0.073 0.000 2.939 101 E HA 0.190 4.540 4.350 0.000 0.000 0.215 101 E C 0.446 177.087 176.600 0.068 0.000 1.025 101 E CA -0.182 56.258 56.400 0.066 0.000 1.259 101 E CB 0.758 30.502 29.700 0.073 0.000 1.228 101 E HN 0.098 nan 8.360 nan 0.000 0.443 102 R N 0.031 120.568 120.500 0.062 0.000 2.493 102 R HA 0.110 4.450 4.340 0.000 0.000 0.177 102 R C 0.106 176.433 176.300 0.044 0.000 0.861 102 R CA 0.577 56.715 56.100 0.064 0.000 1.083 102 R CB 0.283 30.637 30.300 0.091 0.000 1.328 102 R HN 0.199 nan 8.270 nan 0.000 0.615 103 T N 1.019 115.594 114.554 0.036 0.000 0.646 103 T HA -0.154 4.196 4.350 0.000 0.000 0.762 103 T C 0.318 175.031 174.700 0.023 0.000 0.991 103 T CA 1.080 63.195 62.100 0.025 0.000 4.018 103 T CB -0.915 67.965 68.868 0.020 0.000 2.269 103 T HN 0.853 nan 8.240 nan 0.000 0.391 104 G N 5.024 113.835 108.800 0.018 0.000 2.960 104 G HA2 -0.101 3.859 3.960 0.000 0.000 0.267 104 G HA3 -0.101 3.859 3.960 0.000 0.000 0.267 104 G C 0.616 175.529 174.900 0.021 0.000 1.492 104 G CA 0.483 45.592 45.100 0.015 0.000 0.953 104 G HN 1.477 nan 8.290 nan 0.000 0.555 105 K N -1.579 118.831 120.400 0.017 0.000 6.348 105 K HA -0.410 3.910 4.320 0.000 0.000 0.437 105 K C 2.613 179.230 176.600 0.029 0.000 0.648 105 K CA 3.913 60.212 56.287 0.020 0.000 1.392 105 K CB -1.965 30.544 32.500 0.016 0.000 0.964 105 K HN 1.967 nan 8.250 nan 0.000 0.859 106 A N 0.944 123.784 122.820 0.033 0.000 2.225 106 A HA 0.134 4.454 4.320 0.000 0.000 0.215 106 A C 2.207 179.831 177.584 0.067 0.000 1.164 106 A CA 2.344 54.409 52.037 0.047 0.000 0.710 106 A CB -0.456 18.572 19.000 0.047 0.000 0.780 106 A HN 0.594 nan 8.150 nan 0.000 0.473 107 A N -0.436 122.416 122.820 0.054 0.000 1.997 107 A HA 0.274 4.594 4.320 0.000 0.000 0.212 107 A C 1.300 178.915 177.584 0.052 0.000 1.178 107 A CA -0.041 52.030 52.037 0.056 0.000 0.698 107 A CB 0.023 19.044 19.000 0.035 0.000 0.842 107 A HN 0.483 nan 8.150 nan 0.000 0.458 108 R N 0.007 120.531 120.500 0.041 0.000 2.774 108 R HA 0.495 4.835 4.340 0.000 0.000 0.269 108 R C 0.087 176.415 176.300 0.047 0.000 1.068 108 R CA 0.500 56.620 56.100 0.033 0.000 1.180 108 R CB 0.290 30.604 30.300 0.023 0.000 1.077 108 R HN 0.573 nan 8.270 nan 0.000 0.513 109 I N -2.197 118.397 120.570 0.039 0.000 2.569 109 I HA 0.431 4.601 4.170 0.000 0.000 0.290 109 I C -0.669 175.468 176.117 0.032 0.000 1.088 109 I CA -1.302 60.027 61.300 0.048 0.000 1.047 109 I CB 2.124 40.156 38.000 0.054 0.000 1.237 109 I HN 0.294 nan 8.210 nan 0.000 0.421 110 K N 3.762 124.181 120.400 0.032 0.000 2.457 110 K HA 0.020 4.340 4.320 0.000 0.000 0.269 110 K C -0.175 176.435 176.600 0.018 0.000 0.969 110 K CA 0.149 56.449 56.287 0.022 0.000 0.921 110 K CB 0.390 32.902 32.500 0.020 0.000 0.940 110 K HN 0.611 nan 8.250 nan 0.000 0.517 111 E N 0.676 120.883 120.200 0.012 0.000 2.250 111 E HA 0.253 4.603 4.350 0.000 0.000 0.265 111 E C 0.806 177.411 176.600 0.008 0.000 1.033 111 E CA -0.448 55.957 56.400 0.009 0.000 0.888 111 E CB 0.719 30.422 29.700 0.005 0.000 1.151 111 E HN 0.319 nan 8.360 nan 0.000 0.412 112 R N 0.607 121.111 120.500 0.006 0.000 2.276 112 R HA 0.172 4.512 4.340 0.000 0.000 0.196 112 R C 0.081 176.382 176.300 0.002 0.000 0.961 112 R CA 0.186 56.288 56.100 0.005 0.000 1.024 112 R CB -0.647 29.655 30.300 0.004 0.000 0.940 112 R HN 0.617 nan 8.270 nan 0.000 0.480 113 L N 1.241 122.464 121.223 0.001 0.000 3.965 113 L HA -0.284 4.056 4.340 0.000 0.000 0.499 113 L C -1.210 175.660 176.870 -0.001 0.000 1.194 113 L CA 0.354 55.194 54.840 0.000 0.000 0.707 113 L CB -1.927 40.132 42.059 0.001 0.000 1.414 113 L HN 0.307 nan 8.230 nan 0.000 0.802 114 N N 0.000 118.699 118.700 -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 53.048 53.050 -0.003 0.000 0.885 114 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667