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 3kcr_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 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 N N 1.223 119.923 118.700 0.000 0.000 2.084 2 N HA 0.002 4.741 4.740 -0.000 0.000 0.190 2 N C 1.667 177.176 175.510 -0.002 0.000 1.030 2 N CA 1.855 54.904 53.050 -0.001 0.000 0.849 2 N CB -0.209 38.278 38.487 0.000 0.000 1.012 2 N HN 0.412 nan 8.380 nan 0.000 0.423 3 I N 0.616 121.185 120.570 -0.001 0.000 2.315 3 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 3 I C 0.991 177.106 176.117 -0.003 0.000 1.117 3 I CA 0.801 62.100 61.300 -0.001 0.000 1.404 3 I CB -1.301 36.700 38.000 0.002 0.000 1.071 3 I HN 0.146 nan 8.210 nan 0.000 0.419 4 I N -1.979 118.588 120.570 -0.005 0.000 3.436 4 I HA 0.463 4.632 4.170 -0.000 0.000 0.296 4 I C 0.549 176.658 176.117 -0.013 0.000 1.143 4 I CA -1.262 60.032 61.300 -0.010 0.000 1.009 4 I CB 0.931 38.926 38.000 -0.010 0.000 1.301 4 I HN 0.078 nan 8.210 nan 0.000 0.503 5 K N -0.341 120.046 120.400 -0.022 0.000 3.395 5 K HA -0.161 4.159 4.320 -0.000 0.000 0.293 5 K C -0.032 176.553 176.600 -0.026 0.000 1.344 5 K CA 1.092 57.364 56.287 -0.025 0.000 0.864 5 K CB -1.844 30.645 32.500 -0.018 0.000 1.483 5 K HN 0.952 nan 8.250 nan 0.000 0.497 6 Q N -1.149 118.635 119.800 -0.027 0.000 1.719 6 Q HA 0.207 4.547 4.340 -0.000 0.000 0.171 6 Q C 0.523 176.508 176.000 -0.025 0.000 0.727 6 Q CA -0.360 55.429 55.803 -0.024 0.000 0.786 6 Q CB 0.341 29.069 28.738 -0.016 0.000 1.209 6 Q HN 0.242 nan 8.270 nan 0.000 0.383 7 L N 1.363 122.569 121.223 -0.028 0.000 3.168 7 L HA 0.315 4.655 4.340 -0.000 0.000 0.277 7 L C 0.842 177.688 176.870 -0.040 0.000 1.245 7 L CA -0.091 54.734 54.840 -0.026 0.000 1.035 7 L CB 0.714 42.763 42.059 -0.016 0.000 1.399 7 L HN 0.103 nan 8.230 nan 0.000 0.580 8 E N -0.199 119.967 120.200 -0.056 0.000 2.318 8 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 8 E C 1.633 178.176 176.600 -0.096 0.000 0.998 8 E CA 0.251 56.597 56.400 -0.090 0.000 0.859 8 E CB 0.115 29.752 29.700 -0.106 0.000 0.812 8 E HN 0.403 nan 8.360 nan 0.000 0.492 9 Q N 1.215 120.976 119.800 -0.065 0.000 2.242 9 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 9 Q C 1.616 177.592 176.000 -0.039 0.000 0.992 9 Q CA 1.343 57.117 55.803 -0.049 0.000 0.889 9 Q CB -0.595 28.125 28.738 -0.030 0.000 0.913 9 Q HN 0.551 nan 8.270 nan 0.000 0.422 10 E N 0.262 120.441 120.200 -0.035 0.000 2.338 10 E HA -0.130 4.219 4.350 -0.000 0.000 0.197 10 E C 1.447 178.039 176.600 -0.014 0.000 1.007 10 E CA 0.630 57.019 56.400 -0.018 0.000 0.849 10 E CB 0.079 29.770 29.700 -0.014 0.000 0.774 10 E HN 0.484 nan 8.360 nan 0.000 0.506 11 Q N -0.791 118.985 119.800 -0.039 0.000 2.157 11 Q HA 0.128 4.468 4.340 -0.000 0.000 0.235 11 Q C -0.118 175.879 176.000 -0.005 0.000 0.803 11 Q CA -0.310 55.482 55.803 -0.018 0.000 0.967 11 Q CB 0.712 29.413 28.738 -0.060 0.000 1.150 11 Q HN 0.159 nan 8.270 nan 0.000 0.482 12 M N 1.783 121.353 119.600 -0.049 0.000 2.250 12 M HA 0.128 4.607 4.480 -0.000 0.000 0.337 12 M C -0.061 176.258 176.300 0.032 0.000 1.161 12 M CA 1.073 56.351 55.300 -0.037 0.000 1.088 12 M CB -0.115 32.453 32.600 -0.054 0.000 1.639 12 M HN -0.123 nan 8.290 nan 0.000 0.447 13 K N 2.605 123.051 120.400 0.076 0.000 2.661 13 K HA 0.122 4.442 4.320 -0.000 0.000 0.288 13 K C -2.066 174.587 176.600 0.089 0.000 1.133 13 K CA -0.270 56.052 56.287 0.059 0.000 1.061 13 K CB 0.867 33.391 32.500 0.041 0.000 1.400 13 K HN 0.756 nan 8.250 nan 0.000 0.427 14 Q N 2.115 121.928 119.800 0.021 0.000 2.544 14 Q HA 0.504 4.844 4.340 -0.000 0.000 0.291 14 Q C -0.253 175.710 176.000 -0.062 0.000 1.068 14 Q CA -0.440 55.361 55.803 -0.003 0.000 0.785 14 Q CB 2.100 30.846 28.738 0.013 0.000 1.481 14 Q HN 0.810 nan 8.270 nan 0.000 0.430 15 D N -1.836 118.509 120.400 -0.091 0.000 2.901 15 D HA 0.042 4.681 4.640 -0.000 0.000 0.392 15 D C -0.788 175.455 176.300 -0.096 0.000 1.336 15 D CA 0.092 54.032 54.000 -0.101 0.000 0.983 15 D CB -0.286 40.428 40.800 -0.143 0.000 1.715 15 D HN 0.163 nan 8.370 nan 0.000 0.357 16 V N 1.969 121.830 119.914 -0.089 0.000 2.409 16 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 16 V C -1.882 174.184 176.094 -0.047 0.000 1.020 16 V CA -1.026 61.236 62.300 -0.063 0.000 0.848 16 V CB 1.573 33.311 31.823 -0.143 0.000 0.990 16 V HN -0.082 nan 8.190 nan 0.000 0.430 17 P HA 0.329 nan 4.420 nan 0.000 0.302 17 P C -0.192 176.743 177.300 -0.609 0.000 1.301 17 P CA -0.358 62.560 63.100 -0.302 0.000 0.745 17 P CB 0.418 31.888 31.700 -0.383 0.000 1.331 18 S N -1.070 114.160 115.700 -0.784 0.000 2.616 18 S HA 0.674 5.144 4.470 -0.000 0.000 0.277 18 S C -0.596 173.254 174.600 -1.251 0.000 1.234 18 S CA 0.010 57.786 58.200 -0.707 0.000 1.028 18 S CB -0.131 62.852 63.200 -0.361 0.000 0.988 18 S HN 0.217 nan 8.310 nan 0.000 0.522 19 F N 0.303 120.228 119.950 -0.042 0.000 2.789 19 F HA 0.770 5.297 4.527 -0.000 0.000 0.319 19 F C -0.338 175.496 175.800 0.056 0.000 1.168 19 F CA -0.988 57.035 58.000 0.038 0.000 0.934 19 F CB 1.544 40.625 39.000 0.136 0.000 1.375 19 F HN 0.499 nan 8.300 nan 0.000 0.480 20 R N 1.023 121.708 120.500 0.309 0.000 6.121 20 R HA 0.261 4.600 4.340 -0.000 0.000 0.268 20 R C -3.473 172.929 176.300 0.169 0.000 0.887 20 R CA -0.886 55.322 56.100 0.180 0.000 1.615 20 R CB 0.522 30.879 30.300 0.095 0.000 1.213 20 R HN 0.171 nan 8.270 nan 0.000 0.738 21 P HA 0.186 nan 4.420 nan 0.000 0.263 21 P C -0.122 177.220 177.300 0.070 0.000 1.168 21 P CA 1.971 65.115 63.100 0.074 0.000 0.759 21 P CB 0.601 32.301 31.700 -0.001 0.000 0.782 22 G N 1.656 110.495 108.800 0.065 0.000 2.956 22 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.263 22 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.263 22 G C -1.157 173.802 174.900 0.098 0.000 1.090 22 G CA -0.716 44.418 45.100 0.058 0.000 1.185 22 G HN 0.491 nan 8.290 nan 0.000 0.566 23 D N 0.455 120.936 120.400 0.134 0.000 2.753 23 D HA 0.452 5.092 4.640 -0.000 0.000 0.224 23 D C 1.221 177.619 176.300 0.164 0.000 1.213 23 D CA 0.037 54.150 54.000 0.188 0.000 0.833 23 D CB 1.358 42.392 40.800 0.389 0.000 1.607 23 D HN 0.062 nan 8.370 nan 0.000 0.463 24 T N -0.762 113.876 114.554 0.140 0.000 2.821 24 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 24 T C 1.383 176.158 174.700 0.126 0.000 1.046 24 T CA 1.050 63.214 62.100 0.106 0.000 1.139 24 T CB -0.337 68.579 68.868 0.080 0.000 0.871 24 T HN 0.686 nan 8.240 nan 0.000 0.454 25 V N -0.755 119.271 119.914 0.186 0.000 3.815 25 V HA -0.249 3.870 4.120 -0.000 0.000 0.536 25 V C -0.629 175.540 176.094 0.126 0.000 0.853 25 V CA 0.415 62.832 62.300 0.195 0.000 2.198 25 V CB -0.798 31.094 31.823 0.115 0.000 2.406 25 V HN 0.810 nan 8.190 nan 0.000 0.511 26 E N -1.119 119.135 120.200 0.091 0.000 4.242 26 E HA 0.437 4.787 4.350 -0.000 0.000 0.393 26 E C -1.112 175.505 176.600 0.029 0.000 1.061 26 E CA -0.096 56.354 56.400 0.084 0.000 0.783 26 E CB 0.890 30.637 29.700 0.078 0.000 1.241 26 E HN 1.595 nan 8.360 nan 0.000 0.546 27 V N 3.421 123.338 119.914 0.006 0.000 2.583 27 V HA 0.405 4.524 4.120 -0.000 0.000 0.287 27 V C 0.156 176.259 176.094 0.015 0.000 1.051 27 V CA -0.207 62.043 62.300 -0.083 0.000 1.010 27 V CB 1.226 32.900 31.823 -0.249 0.000 0.988 27 V HN 0.498 nan 8.190 nan 0.000 0.478 28 K N 3.308 123.694 120.400 -0.022 0.000 2.394 28 K HA 0.671 4.990 4.320 -0.000 0.000 0.260 28 K C -0.921 175.675 176.600 -0.005 0.000 0.967 28 K CA -0.466 55.833 56.287 0.020 0.000 0.855 28 K CB 1.959 34.470 32.500 0.018 0.000 1.101 28 K HN 0.693 nan 8.250 nan 0.000 0.433 29 V N -0.887 119.058 119.914 0.051 0.000 2.735 29 V HA 0.541 4.660 4.120 -0.000 0.000 0.310 29 V C -0.661 175.538 176.094 0.174 0.000 1.061 29 V CA -1.158 61.167 62.300 0.041 0.000 0.913 29 V CB 1.054 32.919 31.823 0.070 0.000 1.005 29 V HN 0.619 nan 8.190 nan 0.000 0.428 30 W N 2.693 124.017 121.300 0.039 0.000 2.505 30 W HA 0.335 4.995 4.660 -0.001 0.000 0.332 30 W C 0.138 176.680 176.519 0.038 0.000 1.434 30 W CA -0.596 56.769 57.345 0.034 0.000 1.320 30 W CB 0.045 29.522 29.460 0.029 0.000 1.363 30 W HN 0.486 nan 8.180 nan 0.000 0.565 31 V N 6.133 126.198 119.914 0.250 0.000 2.455 31 V HA 0.206 4.325 4.120 -0.000 0.000 0.273 31 V C 0.268 176.413 176.094 0.085 0.000 1.045 31 V CA -0.533 61.851 62.300 0.140 0.000 0.976 31 V CB 0.644 32.519 31.823 0.087 0.000 0.993 31 V HN 0.184 nan 8.190 nan 0.000 0.475 32 V N 4.705 124.656 119.914 0.062 0.000 2.604 32 V HA 0.496 4.615 4.120 -0.000 0.000 0.305 32 V C 0.195 176.284 176.094 -0.008 0.000 1.043 32 V CA -0.538 61.745 62.300 -0.027 0.000 0.888 32 V CB 1.923 33.718 31.823 -0.047 0.000 0.995 32 V HN 0.949 nan 8.190 nan 0.000 0.429 33 E N 2.336 122.516 120.200 -0.033 0.000 2.921 33 E HA 0.351 4.701 4.350 -0.000 0.000 0.203 33 E C 1.116 177.698 176.600 -0.029 0.000 0.975 33 E CA 0.409 56.798 56.400 -0.017 0.000 1.225 33 E CB 1.144 30.837 29.700 -0.012 0.000 1.048 33 E HN 1.149 nan 8.360 nan 0.000 0.477 34 G N 1.879 110.650 108.800 -0.048 0.000 2.148 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 34 G C 0.660 175.520 174.900 -0.066 0.000 0.981 34 G CA 0.793 45.860 45.100 -0.055 0.000 0.670 34 G HN 0.517 nan 8.290 nan 0.000 0.528 35 S N -2.810 112.844 115.700 -0.077 0.000 2.671 35 S HA 0.384 4.853 4.470 -0.000 0.000 0.231 35 S C 0.021 174.575 174.600 -0.077 0.000 0.882 35 S CA 0.111 58.270 58.200 -0.068 0.000 1.476 35 S CB 0.703 63.878 63.200 -0.042 0.000 1.257 35 S HN 0.403 nan 8.310 nan 0.000 0.633 36 K N 0.863 121.201 120.400 -0.103 0.000 2.480 36 K HA 0.649 4.969 4.320 -0.000 0.000 0.258 36 K C -0.617 175.864 176.600 -0.198 0.000 0.990 36 K CA -0.617 55.611 56.287 -0.099 0.000 0.857 36 K CB 1.418 33.894 32.500 -0.041 0.000 1.384 36 K HN -0.111 nan 8.250 nan 0.000 0.446 37 K N 1.082 121.375 120.400 -0.179 0.000 2.702 37 K HA 0.176 4.496 4.320 -0.000 0.000 0.182 37 K C -0.169 176.471 176.600 0.068 0.000 1.167 37 K CA -0.144 55.954 56.287 -0.316 0.000 1.128 37 K CB 0.979 33.152 32.500 -0.544 0.000 0.838 37 K HN 0.507 nan 8.250 nan 0.000 0.491 38 R N 0.527 121.072 120.500 0.076 0.000 2.873 38 R HA 0.227 4.567 4.340 -0.000 0.000 0.267 38 R C 0.141 176.545 176.300 0.174 0.000 1.009 38 R CA 0.355 56.521 56.100 0.109 0.000 1.152 38 R CB 0.335 30.678 30.300 0.072 0.000 1.047 38 R HN -0.039 nan 8.270 nan 0.000 0.470 39 L N 2.064 123.368 121.223 0.136 0.000 2.406 39 L HA 0.279 4.618 4.340 -0.000 0.000 0.272 39 L C -0.750 176.181 176.870 0.102 0.000 0.980 39 L CA -0.942 53.981 54.840 0.138 0.000 0.831 39 L CB 1.903 44.032 42.059 0.118 0.000 1.253 39 L HN 0.404 nan 8.230 nan 0.000 0.406 40 Q N 2.625 122.491 119.800 0.109 0.000 2.307 40 Q HA 0.547 4.887 4.340 -0.000 0.000 0.262 40 Q C -0.061 176.008 176.000 0.114 0.000 0.961 40 Q CA -0.520 55.344 55.803 0.102 0.000 0.882 40 Q CB 2.274 31.079 28.738 0.111 0.000 1.264 40 Q HN 0.681 nan 8.270 nan 0.000 0.446 41 A N 2.463 125.340 122.820 0.094 0.000 2.483 41 A HA 0.336 4.655 4.320 -0.000 0.000 0.238 41 A C -0.622 177.063 177.584 0.169 0.000 1.070 41 A CA 0.211 52.312 52.037 0.107 0.000 0.770 41 A CB -0.003 19.036 19.000 0.064 0.000 1.008 41 A HN 0.603 nan 8.150 nan 0.000 0.497 42 F N 1.183 121.144 119.950 0.018 0.000 2.946 42 F HA 0.308 4.835 4.527 -0.001 0.000 0.375 42 F C -0.288 175.519 175.800 0.012 0.000 1.320 42 F CA -0.435 57.580 58.000 0.025 0.000 1.181 42 F CB 0.726 39.760 39.000 0.058 0.000 2.051 42 F HN 0.709 nan 8.300 nan 0.000 0.622 43 E N 2.103 122.418 120.200 0.192 0.000 2.229 43 E HA 0.625 4.974 4.350 -0.000 0.000 0.283 43 E C 0.198 176.880 176.600 0.138 0.000 1.030 43 E CA 0.012 56.504 56.400 0.154 0.000 0.836 43 E CB 0.848 30.596 29.700 0.080 0.000 1.068 43 E HN 0.742 nan 8.360 nan 0.000 0.401 44 G N 2.422 111.331 108.800 0.182 0.000 3.000 44 G HA2 0.577 4.537 3.960 -0.000 0.000 0.170 44 G HA3 0.577 4.537 3.960 -0.000 0.000 0.170 44 G C -0.882 174.077 174.900 0.098 0.000 1.160 44 G CA 0.000 45.190 45.100 0.150 0.000 0.945 44 G HN 0.803 nan 8.290 nan 0.000 0.593 45 V N -2.626 117.328 119.914 0.067 0.000 3.216 45 V HA 0.809 4.928 4.120 -0.000 0.000 0.302 45 V C -0.669 175.400 176.094 -0.043 0.000 1.286 45 V CA -1.017 61.299 62.300 0.028 0.000 1.048 45 V CB 1.262 33.093 31.823 0.015 0.000 1.081 45 V HN 0.754 nan 8.190 nan 0.000 0.442 46 V N 2.367 122.253 119.914 -0.045 0.000 2.686 46 V HA 0.540 4.659 4.120 -0.000 0.000 0.295 46 V C 0.684 176.691 176.094 -0.145 0.000 1.057 46 V CA 0.384 62.596 62.300 -0.147 0.000 1.012 46 V CB 1.231 33.075 31.823 0.035 0.000 1.006 46 V HN 1.060 nan 8.190 nan 0.000 0.477 47 I N 0.570 120.994 120.570 -0.243 0.000 3.809 47 I HA 0.770 4.939 4.170 -0.000 0.000 0.325 47 I C -0.006 175.953 176.117 -0.262 0.000 1.447 47 I CA -0.190 60.960 61.300 -0.250 0.000 1.027 47 I CB 0.425 38.239 38.000 -0.310 0.000 1.567 47 I HN 0.498 nan 8.210 nan 0.000 0.616 48 A N 2.186 124.868 122.820 -0.230 0.000 2.572 48 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 48 A C -1.047 176.541 177.584 0.008 0.000 1.072 48 A CA -0.656 51.277 52.037 -0.173 0.000 0.691 48 A CB 1.929 20.742 19.000 -0.312 0.000 1.291 48 A HN 0.494 nan 8.150 nan 0.000 0.404 49 I N -0.685 119.943 120.570 0.097 0.000 2.509 49 I HA 0.857 5.027 4.170 -0.000 0.000 0.293 49 I C -0.082 176.163 176.117 0.215 0.000 1.020 49 I CA -0.905 60.516 61.300 0.201 0.000 1.088 49 I CB 1.964 40.046 38.000 0.138 0.000 1.267 49 I HN 0.868 nan 8.210 nan 0.000 0.430 50 R N 2.927 123.590 120.500 0.271 0.000 2.797 50 R HA 0.631 4.971 4.340 -0.000 0.000 0.251 50 R C -0.843 175.541 176.300 0.141 0.000 1.107 50 R CA -0.828 55.412 56.100 0.233 0.000 1.084 50 R CB 0.444 30.904 30.300 0.268 0.000 1.205 50 R HN 0.715 nan 8.270 nan 0.000 0.515 51 N N -0.156 118.623 118.700 0.131 0.000 2.371 51 N HA -0.110 4.630 4.740 -0.000 0.000 0.286 51 N C -0.478 175.087 175.510 0.092 0.000 1.438 51 N CA 0.231 53.345 53.050 0.106 0.000 0.640 51 N CB -0.250 38.285 38.487 0.079 0.000 0.914 51 N HN 0.689 nan 8.380 nan 0.000 0.495 52 R N 0.883 121.441 120.500 0.097 0.000 2.100 52 R HA 0.356 4.696 4.340 -0.000 0.000 0.220 52 R C 1.636 177.982 176.300 0.077 0.000 1.091 52 R CA 1.530 57.679 56.100 0.081 0.000 0.986 52 R CB 0.015 30.363 30.300 0.080 0.000 0.888 52 R HN 0.627 nan 8.270 nan 0.000 0.444 53 G N -2.201 106.655 108.800 0.093 0.000 2.896 53 G HA2 0.205 4.165 3.960 -0.000 0.000 0.247 53 G HA3 0.205 4.165 3.960 -0.000 0.000 0.247 53 G C 0.107 175.041 174.900 0.057 0.000 1.187 53 G CA -0.666 44.465 45.100 0.052 0.000 0.837 53 G HN 0.017 nan 8.290 nan 0.000 0.559 54 L N 0.838 122.033 121.223 -0.047 0.000 2.275 54 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 54 L C 0.582 177.457 176.870 0.009 0.000 1.119 54 L CA 0.478 55.302 54.840 -0.026 0.000 0.790 54 L CB -0.371 41.481 42.059 -0.346 0.000 0.919 54 L HN 0.330 nan 8.230 nan 0.000 0.443 55 H N 0.928 120.070 119.070 0.120 0.000 3.330 55 H HA 0.152 4.708 4.556 -0.000 0.000 0.260 55 H C 0.024 175.413 175.328 0.102 0.000 1.439 55 H CA -0.011 56.096 56.048 0.098 0.000 1.540 55 H CB -0.118 29.680 29.762 0.060 0.000 1.698 55 H HN 0.027 nan 8.280 nan 0.000 0.516 56 S N 1.774 117.593 115.700 0.199 0.000 2.429 56 S HA 0.389 4.859 4.470 -0.000 0.000 0.302 56 S C 0.794 175.497 174.600 0.171 0.000 1.115 56 S CA -0.798 57.504 58.200 0.170 0.000 1.095 56 S CB 1.344 64.622 63.200 0.129 0.000 0.987 56 S HN 0.668 nan 8.310 nan 0.000 0.474 57 A N 3.582 126.502 122.820 0.167 0.000 3.135 57 A HA 0.378 4.698 4.320 -0.000 0.000 0.253 57 A C -0.371 177.321 177.584 0.180 0.000 1.638 57 A CA -0.180 51.938 52.037 0.135 0.000 1.295 57 A CB -0.806 18.257 19.000 0.106 0.000 1.106 57 A HN 0.602 nan 8.150 nan 0.000 0.648 58 F N 0.555 120.520 119.950 0.025 0.000 2.420 58 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 58 F C 0.125 175.948 175.800 0.039 0.000 1.113 58 F CA -0.083 57.947 58.000 0.050 0.000 1.059 58 F CB 1.880 40.933 39.000 0.089 0.000 1.128 58 F HN 0.093 nan 8.300 nan 0.000 0.475 59 T N 4.756 118.825 114.554 -0.808 0.000 2.993 59 T HA 0.528 4.877 4.350 -0.000 0.000 0.312 59 T C -1.308 172.974 174.700 -0.697 0.000 1.115 59 T CA -0.582 61.148 62.100 -0.618 0.000 1.027 59 T CB 1.703 70.314 68.868 -0.428 0.000 1.116 59 T HN 0.265 nan 8.240 nan 0.000 0.464 60 V N 2.843 122.538 119.914 -0.365 0.000 2.581 60 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 60 V C -0.147 175.967 176.094 0.033 0.000 1.041 60 V CA -0.955 61.218 62.300 -0.211 0.000 0.907 60 V CB 1.935 33.673 31.823 -0.142 0.000 0.994 60 V HN 0.728 nan 8.190 nan 0.000 0.442 61 R N 3.855 124.418 120.500 0.105 0.000 2.387 61 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 61 R C -0.859 175.548 176.300 0.177 0.000 0.958 61 R CA -0.521 55.664 56.100 0.141 0.000 0.846 61 R CB 1.073 31.357 30.300 -0.027 0.000 1.147 61 R HN 0.753 nan 8.270 nan 0.000 0.447 62 K N 5.202 125.625 120.400 0.039 0.000 2.427 62 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 62 K C -0.930 175.540 176.600 -0.217 0.000 0.931 62 K CA -0.641 55.525 56.287 -0.202 0.000 0.793 62 K CB 1.259 33.342 32.500 -0.695 0.000 1.211 62 K HN 0.671 nan 8.250 nan 0.000 0.426 63 I N 3.755 124.239 120.570 -0.143 0.000 2.278 63 I HA 0.063 4.233 4.170 -0.000 0.000 0.296 63 I C 0.032 176.057 176.117 -0.154 0.000 1.121 63 I CA -0.144 61.081 61.300 -0.125 0.000 1.267 63 I CB 1.135 39.090 38.000 -0.075 0.000 1.447 63 I HN 0.583 nan 8.210 nan 0.000 0.509 64 S N 4.798 120.377 115.700 -0.202 0.000 2.593 64 S HA 0.131 4.601 4.470 -0.000 0.000 0.269 64 S C 0.211 174.747 174.600 -0.107 0.000 1.334 64 S CA -0.572 57.521 58.200 -0.178 0.000 1.015 64 S CB 0.385 63.464 63.200 -0.202 0.000 0.912 64 S HN 0.568 nan 8.310 nan 0.000 0.541 65 N N 1.175 119.825 118.700 -0.084 0.000 2.407 65 N HA 0.370 5.109 4.740 -0.000 0.000 0.250 65 N C 1.225 176.707 175.510 -0.047 0.000 1.236 65 N CA 0.828 53.845 53.050 -0.056 0.000 0.879 65 N CB 0.102 38.563 38.487 -0.044 0.000 1.088 65 N HN 0.795 nan 8.380 nan 0.000 0.450 66 G N 1.655 110.434 108.800 -0.036 0.000 2.634 66 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.318 66 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.318 66 G C -0.525 174.353 174.900 -0.037 0.000 1.207 66 G CA 0.114 45.196 45.100 -0.030 0.000 0.987 66 G HN 0.672 nan 8.290 nan 0.000 0.547 67 E N 1.710 121.888 120.200 -0.037 0.000 2.289 67 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 67 E C 0.887 177.453 176.600 -0.056 0.000 1.032 67 E CA -0.007 56.370 56.400 -0.038 0.000 0.854 67 E CB 0.994 30.677 29.700 -0.028 0.000 1.046 67 E HN 0.752 nan 8.360 nan 0.000 0.409 68 G N 1.425 110.189 108.800 -0.060 0.000 2.651 68 G HA2 0.418 4.377 3.960 -0.000 0.000 0.260 68 G HA3 0.418 4.377 3.960 -0.000 0.000 0.260 68 G C -0.306 174.548 174.900 -0.077 0.000 1.216 68 G CA -0.360 44.689 45.100 -0.086 0.000 0.913 68 G HN 0.395 nan 8.290 nan 0.000 0.535 69 V N -3.224 116.630 119.914 -0.100 0.000 3.087 69 V HA 0.805 4.924 4.120 -0.000 0.000 0.306 69 V C -1.418 174.718 176.094 0.071 0.000 1.187 69 V CA -1.209 61.057 62.300 -0.056 0.000 0.999 69 V CB 2.191 33.930 31.823 -0.141 0.000 1.049 69 V HN 0.642 nan 8.190 nan 0.000 0.431 70 E N 1.649 121.937 120.200 0.147 0.000 2.312 70 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 70 E C -1.135 175.508 176.600 0.072 0.000 0.894 70 E CA -0.791 55.687 56.400 0.129 0.000 0.773 70 E CB 2.998 32.681 29.700 -0.028 0.000 1.241 70 E HN 0.808 nan 8.360 nan 0.000 0.432 71 R N 0.803 121.134 120.500 -0.282 0.000 2.510 71 R HA 0.362 4.702 4.340 -0.000 0.000 0.294 71 R C -1.570 173.960 176.300 -1.284 0.000 1.056 71 R CA -0.377 55.317 56.100 -0.677 0.000 0.918 71 R CB 1.203 31.105 30.300 -0.663 0.000 1.187 71 R HN 0.273 nan 8.270 nan 0.000 0.437 72 V N 6.652 126.076 119.914 -0.816 0.000 2.322 72 V HA 0.302 4.422 4.120 -0.000 0.000 0.258 72 V C -0.284 175.420 176.094 -0.651 0.000 1.074 72 V CA -0.320 61.579 62.300 -0.668 0.000 0.909 72 V CB -0.271 31.366 31.823 -0.310 0.000 1.090 72 V HN 0.511 nan 8.190 nan 0.000 0.486 73 F N 2.961 122.851 119.950 -0.101 0.000 2.459 73 F HA 0.330 4.856 4.527 -0.000 0.000 0.346 73 F C 1.368 177.150 175.800 -0.030 0.000 1.128 73 F CA -0.316 57.639 58.000 -0.075 0.000 1.268 73 F CB 0.573 39.532 39.000 -0.068 0.000 1.161 73 F HN 0.353 nan 8.300 nan 0.000 0.583 74 Q N 0.694 120.567 119.800 0.122 0.000 2.217 74 Q HA 0.082 4.422 4.340 -0.000 0.000 0.217 74 Q C 1.370 177.317 176.000 -0.088 0.000 0.844 74 Q CA 0.950 56.807 55.803 0.091 0.000 0.957 74 Q CB 0.473 29.306 28.738 0.159 0.000 1.127 74 Q HN 1.135 nan 8.270 nan 0.000 0.503 75 T N -3.128 111.345 114.554 -0.136 0.000 12.066 75 T HA -0.250 4.099 4.350 -0.000 0.000 0.400 75 T C 0.922 175.303 174.700 -0.532 0.000 1.585 75 T CA 1.627 63.496 62.100 -0.386 0.000 2.577 75 T CB -1.771 66.794 68.868 -0.505 0.000 2.675 75 T HN 0.571 nan 8.240 nan 0.000 0.761 76 H N 1.601 120.654 119.070 -0.028 0.000 2.529 76 H HA 0.553 5.109 4.556 -0.000 0.000 0.277 76 H C 0.481 175.788 175.328 -0.036 0.000 1.004 76 H CA 0.376 56.397 56.048 -0.046 0.000 1.167 76 H CB 0.199 29.932 29.762 -0.048 0.000 1.445 76 H HN 0.553 nan 8.280 nan 0.000 0.554 77 S N 3.507 119.198 115.700 -0.015 0.000 2.498 77 S HA 0.023 4.493 4.470 -0.000 0.000 0.281 77 S C -1.324 173.215 174.600 -0.102 0.000 1.265 77 S CA -0.932 57.261 58.200 -0.010 0.000 1.071 77 S CB 1.282 64.487 63.200 0.009 0.000 0.894 77 S HN 0.197 nan 8.310 nan 0.000 0.491 78 P HA -0.179 nan 4.420 nan 0.000 0.217 78 P C 1.736 178.575 177.300 -0.769 0.000 1.151 78 P CA 0.957 63.891 63.100 -0.277 0.000 0.849 78 P CB -0.295 31.388 31.700 -0.029 0.000 0.787 79 V N -3.145 116.394 119.914 -0.624 0.000 2.469 79 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 79 V C 2.085 177.830 176.094 -0.581 0.000 1.064 79 V CA 2.018 63.926 62.300 -0.653 0.000 1.066 79 V CB -1.978 29.776 31.823 -0.116 0.000 0.667 79 V HN -0.027 nan 8.190 nan 0.000 0.461 80 V N 0.776 120.454 119.914 -0.393 0.000 2.392 80 V HA -0.232 3.887 4.120 -0.000 0.000 0.249 80 V C 1.948 177.816 176.094 -0.378 0.000 1.059 80 V CA 1.991 64.094 62.300 -0.328 0.000 1.051 80 V CB -1.067 30.556 31.823 -0.333 0.000 0.658 80 V HN 0.766 nan 8.190 nan 0.000 0.455 81 D N 0.077 120.199 120.400 -0.463 0.000 4.428 81 D HA -0.204 4.436 4.640 -0.000 0.000 0.207 81 D C 0.729 176.898 176.300 -0.220 0.000 0.964 81 D CA 2.273 56.038 54.000 -0.391 0.000 2.109 81 D CB -1.254 39.312 40.800 -0.391 0.000 1.140 81 D HN 0.748 nan 8.370 nan 0.000 0.408 82 S N 0.387 115.981 115.700 -0.176 0.000 2.540 82 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 82 S C -0.565 173.956 174.600 -0.131 0.000 1.123 82 S CA -0.921 57.208 58.200 -0.119 0.000 0.907 82 S CB 2.936 66.101 63.200 -0.058 0.000 1.081 82 S HN 0.551 nan 8.310 nan 0.000 0.476 83 I N 1.719 122.225 120.570 -0.106 0.000 2.466 83 I HA 0.549 4.718 4.170 -0.000 0.000 0.289 83 I C -0.601 175.542 176.117 0.042 0.000 1.026 83 I CA -0.281 60.973 61.300 -0.076 0.000 1.078 83 I CB 1.933 39.823 38.000 -0.185 0.000 1.249 83 I HN 0.767 nan 8.210 nan 0.000 0.429 84 S N 4.984 120.726 115.700 0.070 0.000 2.632 84 S HA 0.281 4.750 4.470 -0.000 0.000 0.267 84 S C 0.363 175.101 174.600 0.231 0.000 1.276 84 S CA -0.510 57.751 58.200 0.103 0.000 0.998 84 S CB 2.170 65.414 63.200 0.074 0.000 0.953 84 S HN 0.642 nan 8.310 nan 0.000 0.547 85 V N 0.888 120.900 119.914 0.164 0.000 3.137 85 V HA 0.160 4.280 4.120 -0.000 0.000 0.236 85 V C 0.472 176.638 176.094 0.120 0.000 1.260 85 V CA 0.738 63.165 62.300 0.213 0.000 1.244 85 V CB -0.747 30.987 31.823 -0.148 0.000 1.016 85 V HN 1.056 nan 8.190 nan 0.000 0.477 86 K N 0.292 120.721 120.400 0.048 0.000 2.020 86 K HA -0.340 3.980 4.320 -0.000 0.000 0.142 86 K C 0.605 177.217 176.600 0.020 0.000 1.458 86 K CA 1.541 57.846 56.287 0.030 0.000 0.544 86 K CB -1.194 31.331 32.500 0.043 0.000 0.566 86 K HN 0.555 nan 8.250 nan 0.000 0.927 87 R N 2.906 123.423 120.500 0.029 0.000 2.756 87 R HA 0.074 4.413 4.340 -0.000 0.000 0.264 87 R C -0.565 175.760 176.300 0.043 0.000 1.026 87 R CA 0.793 56.909 56.100 0.026 0.000 1.121 87 R CB 0.296 30.613 30.300 0.028 0.000 0.999 87 R HN 0.595 nan 8.270 nan 0.000 0.449 88 R N 0.939 121.459 120.500 0.033 0.000 3.070 88 R HA 0.405 4.744 4.340 -0.000 0.000 0.249 88 R C -1.342 174.978 176.300 0.033 0.000 1.124 88 R CA -0.602 55.527 56.100 0.048 0.000 1.111 88 R CB 0.454 30.764 30.300 0.017 0.000 1.268 88 R HN 0.778 nan 8.270 nan 0.000 0.466 89 G N 0.650 109.479 108.800 0.049 0.000 2.921 89 G HA2 0.816 4.776 3.960 -0.000 0.000 0.291 89 G HA3 0.816 4.776 3.960 -0.000 0.000 0.291 89 G C -1.472 173.456 174.900 0.046 0.000 1.370 89 G CA -0.639 44.483 45.100 0.037 0.000 0.847 89 G HN 0.769 nan 8.290 nan 0.000 0.532 90 A N -0.759 122.085 122.820 0.039 0.000 2.330 90 A HA 0.638 4.957 4.320 -0.000 0.000 0.327 90 A C 0.538 178.147 177.584 0.042 0.000 1.155 90 A CA -0.056 52.006 52.037 0.042 0.000 0.803 90 A CB 1.637 20.658 19.000 0.034 0.000 1.208 90 A HN 1.789 nan 8.150 nan 0.000 0.477 91 V N -0.131 119.811 119.914 0.047 0.000 3.346 91 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 91 V C 0.793 176.925 176.094 0.063 0.000 1.457 91 V CA 0.542 62.873 62.300 0.052 0.000 1.069 91 V CB -0.777 31.073 31.823 0.044 0.000 0.944 91 V HN 1.117 nan 8.190 nan 0.000 0.449 92 R N -0.291 120.243 120.500 0.057 0.000 3.936 92 R HA -0.196 4.144 4.340 -0.000 0.000 0.366 92 R C -0.011 176.334 176.300 0.074 0.000 1.158 92 R CA 1.527 57.664 56.100 0.061 0.000 0.969 92 R CB -0.935 29.402 30.300 0.062 0.000 1.504 92 R HN 0.640 nan 8.270 nan 0.000 0.538 93 K N -2.789 117.653 120.400 0.070 0.000 2.556 93 K HA 0.698 5.017 4.320 -0.000 0.000 0.289 93 K C -0.919 175.711 176.600 0.050 0.000 1.040 93 K CA 0.131 56.464 56.287 0.077 0.000 0.894 93 K CB 1.320 33.883 32.500 0.105 0.000 1.547 93 K HN -0.007 nan 8.250 nan 0.000 0.417 94 A N 0.060 122.902 122.820 0.037 0.000 2.377 94 A HA 0.365 4.685 4.320 -0.000 0.000 0.174 94 A C -0.883 176.685 177.584 -0.027 0.000 1.663 94 A CA 0.020 52.073 52.037 0.026 0.000 1.219 94 A CB 0.456 19.489 19.000 0.055 0.000 1.499 94 A HN 0.185 nan 8.150 nan 0.000 0.481 95 K N 0.390 120.760 120.400 -0.049 0.000 2.565 95 K HA 0.651 4.970 4.320 -0.000 0.000 0.249 95 K C -1.982 174.393 176.600 -0.375 0.000 0.958 95 K CA -0.143 56.037 56.287 -0.178 0.000 0.806 95 K CB 1.779 34.334 32.500 0.092 0.000 1.194 95 K HN 0.138 nan 8.250 nan 0.000 0.434 96 L N 3.585 124.342 121.223 -0.777 0.000 2.492 96 L HA 0.369 4.709 4.340 -0.000 0.000 0.258 96 L C 0.155 176.484 176.870 -0.902 0.000 1.028 96 L CA -0.294 54.048 54.840 -0.830 0.000 0.900 96 L CB 0.704 42.347 42.059 -0.693 0.000 1.191 96 L HN 0.560 nan 8.230 nan 0.000 0.459 97 Y N -0.138 119.999 120.300 -0.271 0.000 2.490 97 Y HA -0.094 4.456 4.550 -0.000 0.000 0.285 97 Y C 1.700 177.580 175.900 -0.034 0.000 1.117 97 Y CA 0.389 58.428 58.100 -0.102 0.000 1.262 97 Y CB -0.234 38.228 38.460 0.005 0.000 1.043 97 Y HN 0.649 nan 8.280 nan 0.000 0.553 98 Y N -2.519 117.843 120.300 0.103 0.000 2.584 98 Y HA 0.137 4.687 4.550 -0.001 0.000 0.317 98 Y C 1.413 177.321 175.900 0.013 0.000 1.208 98 Y CA 0.024 58.158 58.100 0.057 0.000 1.299 98 Y CB -0.403 38.090 38.460 0.055 0.000 1.047 98 Y HN 0.100 nan 8.280 nan 0.000 0.506 99 L N 0.135 121.264 121.223 -0.157 0.000 2.575 99 L HA 0.223 4.562 4.340 -0.000 0.000 0.228 99 L C 2.044 178.872 176.870 -0.071 0.000 1.075 99 L CA 0.657 55.410 54.840 -0.144 0.000 0.867 99 L CB -0.263 41.629 42.059 -0.278 0.000 1.097 99 L HN 0.308 nan 8.230 nan 0.000 0.485 100 R N 0.402 120.873 120.500 -0.049 0.000 2.092 100 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 100 R C 0.328 176.632 176.300 0.007 0.000 1.119 100 R CA 0.732 56.820 56.100 -0.020 0.000 0.970 100 R CB 0.135 30.435 30.300 -0.001 0.000 0.864 100 R HN 0.136 nan 8.270 nan 0.000 0.440 101 E N 0.573 120.795 120.200 0.036 0.000 2.113 101 E HA 0.139 4.489 4.350 -0.000 0.000 0.273 101 E C -0.358 176.283 176.600 0.068 0.000 0.924 101 E CA -0.421 56.006 56.400 0.046 0.000 0.764 101 E CB 1.387 31.120 29.700 0.056 0.000 1.104 101 E HN -0.175 nan 8.360 nan 0.000 0.406 102 R N 2.895 123.426 120.500 0.052 0.000 2.494 102 R HA 0.164 4.503 4.340 -0.000 0.000 0.400 102 R C -0.859 175.469 176.300 0.046 0.000 0.856 102 R CA 0.819 56.962 56.100 0.072 0.000 1.112 102 R CB -0.978 29.369 30.300 0.077 0.000 1.697 102 R HN 0.968 nan 8.270 nan 0.000 0.544 103 T N -4.542 110.030 114.554 0.030 0.000 0.541 103 T HA -0.099 4.251 4.350 -0.000 0.000 0.774 103 T C 0.317 175.025 174.700 0.014 0.000 0.992 103 T CA 0.209 62.321 62.100 0.020 0.000 4.077 103 T CB -1.289 67.591 68.868 0.020 0.000 2.303 103 T HN 0.553 nan 8.240 nan 0.000 0.398 104 G N -0.384 108.422 108.800 0.010 0.000 2.453 104 G HA2 0.610 4.570 3.960 -0.000 0.000 0.323 104 G HA3 0.610 4.570 3.960 -0.000 0.000 0.323 104 G C -0.095 174.809 174.900 0.008 0.000 1.198 104 G CA -0.213 44.891 45.100 0.006 0.000 0.959 104 G HN 1.517 nan 8.290 nan 0.000 0.482 105 K N -0.833 119.571 120.400 0.007 0.000 3.393 105 K HA -0.095 4.225 4.320 -0.000 0.000 0.272 105 K C 0.415 177.022 176.600 0.012 0.000 1.004 105 K CA 0.809 57.101 56.287 0.008 0.000 0.764 105 K CB -1.300 31.204 32.500 0.007 0.000 1.373 105 K HN 1.287 nan 8.250 nan 0.000 0.458 106 A N 0.009 122.838 122.820 0.015 0.000 2.504 106 A HA 0.652 4.972 4.320 -0.000 0.000 0.263 106 A C -0.206 177.394 177.584 0.027 0.000 0.885 106 A CA 0.521 52.571 52.037 0.021 0.000 1.086 106 A CB 0.838 19.852 19.000 0.024 0.000 1.203 106 A HN 1.193 nan 8.150 nan 0.000 0.496 107 A N -0.638 122.196 122.820 0.024 0.000 2.529 107 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 107 A C -1.616 175.982 177.584 0.023 0.000 0.942 107 A CA -0.827 51.226 52.037 0.028 0.000 0.614 107 A CB 0.552 19.573 19.000 0.034 0.000 1.367 107 A HN 0.442 nan 8.150 nan 0.000 0.443 108 R N 0.196 120.711 120.500 0.025 0.000 2.564 108 R HA 0.599 4.938 4.340 -0.000 0.000 0.284 108 R C -0.061 176.256 176.300 0.027 0.000 1.031 108 R CA -0.289 55.825 56.100 0.023 0.000 0.904 108 R CB 1.385 31.698 30.300 0.021 0.000 1.199 108 R HN 1.147 nan 8.270 nan 0.000 0.443 109 I N -0.819 119.768 120.570 0.029 0.000 2.813 109 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 109 I C -0.196 175.940 176.117 0.032 0.000 1.196 109 I CA -0.146 61.174 61.300 0.034 0.000 1.421 109 I CB 0.668 38.694 38.000 0.042 0.000 1.365 109 I HN 0.331 nan 8.210 nan 0.000 0.591 110 K N 3.010 123.430 120.400 0.033 0.000 2.127 110 K HA 0.349 4.668 4.320 -0.000 0.000 0.240 110 K C -0.467 176.149 176.600 0.026 0.000 1.024 110 K CA -0.670 55.634 56.287 0.028 0.000 0.918 110 K CB 0.664 33.181 32.500 0.028 0.000 1.108 110 K HN 0.568 nan 8.250 nan 0.000 0.485 111 E N 0.577 120.788 120.200 0.019 0.000 2.214 111 E HA 0.101 4.451 4.350 -0.000 0.000 0.274 111 E C 0.472 177.078 176.600 0.011 0.000 0.977 111 E CA -0.320 56.087 56.400 0.012 0.000 0.827 111 E CB 1.515 31.218 29.700 0.006 0.000 1.130 111 E HN 0.425 nan 8.360 nan 0.000 0.394 112 R N 3.223 123.726 120.500 0.006 0.000 2.080 112 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 112 R C 1.179 177.482 176.300 0.005 0.000 1.137 112 R CA 2.170 58.274 56.100 0.006 0.000 0.943 112 R CB -0.914 29.385 30.300 -0.002 0.000 0.846 112 R HN 0.715 nan 8.270 nan 0.000 0.431 113 L N -2.414 118.809 121.223 0.001 0.000 4.491 113 L HA -0.321 4.019 4.340 -0.000 0.000 0.433 113 L C -0.783 176.088 176.870 0.002 0.000 1.135 113 L CA 1.489 56.330 54.840 0.001 0.000 0.971 113 L CB -2.930 39.131 42.059 0.003 0.000 1.949 113 L HN 0.251 nan 8.230 nan 0.000 0.953 114 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 0.002 0.000 0.885 114 N CB 0.000 38.489 38.487 0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667