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 2z4n_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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 N N 1.612 120.313 118.700 0.002 0.000 2.220 2 N HA 0.114 4.854 4.740 0.000 0.000 0.182 2 N C 1.869 177.376 175.510 -0.004 0.000 1.023 2 N CA 1.670 54.719 53.050 -0.002 0.000 0.856 2 N CB -0.365 38.121 38.487 -0.001 0.000 0.997 2 N HN 0.522 nan 8.380 nan 0.000 0.429 3 I N 0.974 121.543 120.570 -0.002 0.000 2.179 3 I HA -0.107 4.063 4.170 0.000 0.000 0.242 3 I C 0.787 176.901 176.117 -0.005 0.000 1.088 3 I CA 0.904 62.202 61.300 -0.003 0.000 1.357 3 I CB -0.524 37.476 38.000 0.000 0.000 1.051 3 I HN 0.105 nan 8.210 nan 0.000 0.409 4 I N 0.273 120.842 120.570 -0.001 0.000 3.233 4 I HA -0.019 4.151 4.170 0.000 0.000 0.231 4 I C 1.841 177.950 176.117 -0.012 0.000 1.255 4 I CA -0.052 61.248 61.300 -0.001 0.000 0.809 4 I CB -0.049 37.959 38.000 0.014 0.000 1.688 4 I HN 0.218 nan 8.210 nan 0.000 0.910 5 K N 0.554 120.940 120.400 -0.022 0.000 9.641 5 K HA -0.334 3.986 4.320 0.000 0.000 0.509 5 K C 1.625 178.197 176.600 -0.048 0.000 0.371 5 K CA 2.480 58.744 56.287 -0.038 0.000 1.955 5 K CB -1.402 31.084 32.500 -0.022 0.000 0.718 5 K HN 0.844 nan 8.250 nan 0.000 1.078 6 Q N 1.051 120.830 119.800 -0.034 0.000 2.079 6 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 6 Q C 2.189 178.164 176.000 -0.041 0.000 0.974 6 Q CA 1.965 57.746 55.803 -0.036 0.000 0.840 6 Q CB -0.249 28.475 28.738 -0.025 0.000 0.898 6 Q HN 0.481 nan 8.270 nan 0.000 0.430 7 L N 1.272 122.475 121.223 -0.033 0.000 2.275 7 L HA -0.041 4.299 4.340 0.000 0.000 0.215 7 L C 1.938 178.781 176.870 -0.047 0.000 1.119 7 L CA 1.629 56.450 54.840 -0.031 0.000 0.790 7 L CB -0.325 41.724 42.059 -0.016 0.000 0.919 7 L HN 0.216 nan 8.230 nan 0.000 0.443 8 E N -0.688 119.474 120.200 -0.063 0.000 2.014 8 E HA -0.220 4.130 4.350 0.000 0.000 0.190 8 E C 2.006 178.522 176.600 -0.139 0.000 0.980 8 E CA 1.021 57.358 56.400 -0.105 0.000 0.807 8 E CB -0.137 29.483 29.700 -0.132 0.000 0.770 8 E HN 0.741 nan 8.360 nan 0.000 0.451 9 Q N 0.708 120.431 119.800 -0.128 0.000 2.368 9 Q HA -0.201 4.139 4.340 0.000 0.000 0.210 9 Q C 1.640 177.567 176.000 -0.122 0.000 0.982 9 Q CA 1.270 56.989 55.803 -0.141 0.000 0.884 9 Q CB -0.193 28.485 28.738 -0.099 0.000 0.933 9 Q HN 0.264 nan 8.270 nan 0.000 0.460 10 E N 0.820 120.965 120.200 -0.093 0.000 2.333 10 E HA -0.182 4.168 4.350 0.000 0.000 0.198 10 E C 1.428 177.980 176.600 -0.080 0.000 1.007 10 E CA 1.062 57.419 56.400 -0.071 0.000 0.845 10 E CB 0.216 29.886 29.700 -0.050 0.000 0.766 10 E HN 0.597 nan 8.360 nan 0.000 0.507 11 Q N -0.871 118.862 119.800 -0.110 0.000 2.316 11 Q HA 0.187 4.527 4.340 0.000 0.000 0.235 11 Q C 0.242 176.133 176.000 -0.182 0.000 0.863 11 Q CA -0.335 55.401 55.803 -0.113 0.000 0.939 11 Q CB 0.554 29.239 28.738 -0.088 0.000 1.108 11 Q HN 0.217 nan 8.270 nan 0.000 0.522 12 M N 2.548 121.977 119.600 -0.285 0.000 2.246 12 M HA -0.045 4.435 4.480 0.000 0.000 0.327 12 M C 0.203 176.340 176.300 -0.272 0.000 1.090 12 M CA 0.938 55.931 55.300 -0.511 0.000 1.087 12 M CB 0.279 32.598 32.600 -0.469 0.000 1.587 12 M HN -0.034 nan 8.290 nan 0.000 0.444 13 K N 2.131 122.421 120.400 -0.183 0.000 2.221 13 K HA 0.412 4.732 4.320 0.000 0.000 0.243 13 K C -0.748 175.881 176.600 0.049 0.000 0.968 13 K CA -0.847 55.445 56.287 0.009 0.000 0.846 13 K CB 1.524 34.080 32.500 0.094 0.000 1.141 13 K HN 0.518 nan 8.250 nan 0.000 0.434 14 Q N 0.475 120.284 119.800 0.013 0.000 2.159 14 Q HA 0.054 4.394 4.340 0.000 0.000 0.217 14 Q C -0.273 175.723 176.000 -0.006 0.000 0.818 14 Q CA 0.134 55.942 55.803 0.008 0.000 1.008 14 Q CB 0.643 29.377 28.738 -0.008 0.000 1.148 14 Q HN 0.818 nan 8.270 nan 0.000 0.491 15 D N -0.491 119.902 120.400 -0.011 0.000 2.349 15 D HA -0.040 4.600 4.640 0.000 0.000 0.224 15 D C -0.119 176.147 176.300 -0.057 0.000 1.029 15 D CA 0.036 54.017 54.000 -0.032 0.000 0.879 15 D CB 0.607 41.385 40.800 -0.037 0.000 0.906 15 D HN 0.092 nan 8.370 nan 0.000 0.528 16 V N 0.291 120.167 119.914 -0.062 0.000 2.389 16 V HA 0.458 4.578 4.120 0.000 0.000 0.264 16 V C -1.619 174.390 176.094 -0.141 0.000 1.049 16 V CA -1.354 60.867 62.300 -0.130 0.000 0.932 16 V CB 0.159 31.895 31.823 -0.146 0.000 1.011 16 V HN 0.011 nan 8.190 nan 0.000 0.475 17 P HA 0.274 nan 4.420 nan 0.000 0.307 17 P C 0.366 177.577 177.300 -0.148 0.000 1.306 17 P CA -0.345 62.682 63.100 -0.121 0.000 0.742 17 P CB 0.814 32.464 31.700 -0.083 0.000 1.349 18 S N -1.472 114.197 115.700 -0.051 0.000 2.572 18 S HA 0.251 4.721 4.470 0.000 0.000 0.267 18 S C -0.404 174.270 174.600 0.124 0.000 1.361 18 S CA -0.059 58.152 58.200 0.018 0.000 1.009 18 S CB -0.645 62.581 63.200 0.043 0.000 0.888 18 S HN 0.369 nan 8.310 nan 0.000 0.553 19 F N 0.589 120.507 119.950 -0.055 0.000 2.869 19 F HA 0.701 5.228 4.527 0.000 0.000 0.325 19 F C -0.213 175.544 175.800 -0.072 0.000 1.184 19 F CA -1.439 56.507 58.000 -0.089 0.000 0.951 19 F CB 1.841 40.761 39.000 -0.133 0.000 1.421 19 F HN 0.573 nan 8.300 nan 0.000 0.501 20 R N 0.740 121.177 120.500 -0.105 0.000 3.112 20 R HA 0.173 4.513 4.340 0.000 0.000 0.271 20 R C -2.636 173.504 176.300 -0.266 0.000 1.008 20 R CA -0.814 55.208 56.100 -0.131 0.000 0.903 20 R CB 1.334 31.592 30.300 -0.070 0.000 1.267 20 R HN 0.134 nan 8.270 nan 0.000 0.514 21 P HA 0.094 nan 4.420 nan 0.000 0.242 21 P C 0.291 177.501 177.300 -0.151 0.000 1.197 21 P CA 1.069 64.061 63.100 -0.180 0.000 0.765 21 P CB 0.450 32.082 31.700 -0.113 0.000 0.936 22 G N -1.111 107.606 108.800 -0.138 0.000 2.759 22 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 22 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 22 G C 0.208 175.043 174.900 -0.108 0.000 1.076 22 G CA -0.070 44.972 45.100 -0.096 0.000 0.789 22 G HN 0.123 nan 8.290 nan 0.000 0.546 23 D N 0.696 121.010 120.400 -0.145 0.000 2.383 23 D HA 0.134 4.774 4.640 0.000 0.000 0.233 23 D C 1.450 177.682 176.300 -0.112 0.000 1.233 23 D CA 0.628 54.556 54.000 -0.119 0.000 0.881 23 D CB 0.960 41.674 40.800 -0.144 0.000 1.212 23 D HN 0.036 nan 8.370 nan 0.000 0.467 24 T N -0.705 113.820 114.554 -0.050 0.000 2.980 24 T HA 0.172 4.522 4.350 0.000 0.000 0.239 24 T C 0.633 175.345 174.700 0.019 0.000 1.011 24 T CA 0.743 62.832 62.100 -0.018 0.000 1.171 24 T CB -0.195 68.674 68.868 0.001 0.000 0.873 24 T HN 0.649 nan 8.240 nan 0.000 0.431 25 V N 0.616 120.564 119.914 0.057 0.000 3.692 25 V HA -0.199 3.921 4.120 0.000 0.000 0.526 25 V C -0.649 175.528 176.094 0.139 0.000 0.682 25 V CA 0.106 62.484 62.300 0.131 0.000 2.085 25 V CB -0.255 31.693 31.823 0.209 0.000 2.493 25 V HN 0.709 nan 8.190 nan 0.000 0.516 26 E N 2.327 122.618 120.200 0.152 0.000 3.117 26 E HA 0.576 4.926 4.350 0.000 0.000 0.262 26 E C -0.497 176.190 176.600 0.145 0.000 1.202 26 E CA -0.573 55.912 56.400 0.142 0.000 0.853 26 E CB 1.489 31.242 29.700 0.089 0.000 1.426 26 E HN 1.058 nan 8.360 nan 0.000 0.387 27 V N 3.331 123.363 119.914 0.195 0.000 2.673 27 V HA 0.009 4.129 4.120 0.000 0.000 0.303 27 V C 0.207 176.314 176.094 0.022 0.000 1.046 27 V CA 0.617 62.937 62.300 0.033 0.000 1.126 27 V CB 0.684 32.363 31.823 -0.240 0.000 0.934 27 V HN 0.497 nan 8.190 nan 0.000 0.487 28 K N 4.058 124.422 120.400 -0.059 0.000 2.575 28 K HA 0.532 4.852 4.320 0.000 0.000 0.236 28 K C -0.653 175.917 176.600 -0.050 0.000 0.976 28 K CA -0.433 55.854 56.287 0.000 0.000 0.985 28 K CB 1.769 34.286 32.500 0.030 0.000 1.198 28 K HN 0.619 nan 8.250 nan 0.000 0.464 29 V N -1.296 118.608 119.914 -0.017 0.000 3.096 29 V HA 0.566 4.686 4.120 0.000 0.000 0.319 29 V C 0.151 176.358 176.094 0.188 0.000 1.082 29 V CA -1.048 61.243 62.300 -0.016 0.000 1.022 29 V CB 0.827 32.635 31.823 -0.026 0.000 1.103 29 V HN 0.500 nan 8.190 nan 0.000 0.455 30 W N 0.141 121.436 121.300 -0.008 0.000 1.924 30 W HA 0.582 5.242 4.660 0.000 0.000 0.363 30 W C 1.222 177.754 176.519 0.022 0.000 1.435 30 W CA 0.291 57.639 57.345 0.005 0.000 1.497 30 W CB 0.788 30.248 29.460 -0.001 0.000 1.263 30 W HN 0.492 nan 8.180 nan 0.000 0.667 31 V N -0.422 119.624 119.914 0.221 0.000 3.151 31 V HA 0.029 4.149 4.120 0.000 0.000 0.235 31 V C 1.098 177.231 176.094 0.064 0.000 1.501 31 V CA 1.214 63.588 62.300 0.124 0.000 1.211 31 V CB -0.164 31.712 31.823 0.088 0.000 1.049 31 V HN 0.508 nan 8.190 nan 0.000 0.455 32 V N -0.763 119.147 119.914 -0.007 0.000 0.535 32 V HA -0.378 3.742 4.120 0.000 0.000 0.092 32 V C 1.108 177.182 176.094 -0.034 0.000 2.149 32 V CA 2.776 65.049 62.300 -0.045 0.000 3.532 32 V CB -1.569 30.254 31.823 -0.000 0.000 0.823 32 V HN 0.906 nan 8.190 nan 0.000 0.859 33 E N -1.493 118.705 120.200 -0.003 0.000 3.295 33 E HA -0.220 4.130 4.350 0.000 0.000 0.276 33 E C 0.830 177.424 176.600 -0.009 0.000 1.444 33 E CA 2.492 58.892 56.400 -0.001 0.000 1.960 33 E CB -1.747 27.949 29.700 -0.007 0.000 1.995 33 E HN 1.117 nan 8.360 nan 0.000 0.507 34 G N -1.486 107.307 108.800 -0.011 0.000 2.648 34 G HA2 0.066 4.026 3.960 0.000 0.000 0.217 34 G HA3 0.066 4.026 3.960 0.000 0.000 0.217 34 G C 0.982 175.868 174.900 -0.023 0.000 1.386 34 G CA 0.864 45.956 45.100 -0.013 0.000 0.920 34 G HN 0.339 nan 8.290 nan 0.000 0.540 35 S N 0.605 116.289 115.700 -0.026 0.000 2.557 35 S HA 0.293 4.763 4.470 0.000 0.000 0.223 35 S C 0.763 175.334 174.600 -0.049 0.000 0.969 35 S CA -0.260 57.919 58.200 -0.035 0.000 0.927 35 S CB 0.273 63.457 63.200 -0.028 0.000 0.806 35 S HN 0.132 nan 8.310 nan 0.000 0.489 36 K N 2.333 122.702 120.400 -0.051 0.000 2.646 36 K HA 0.373 4.693 4.320 0.000 0.000 0.270 36 K C 0.921 177.455 176.600 -0.110 0.000 1.026 36 K CA -0.301 55.946 56.287 -0.067 0.000 1.043 36 K CB 0.217 32.689 32.500 -0.047 0.000 1.383 36 K HN 0.203 nan 8.250 nan 0.000 0.513 37 K N -0.735 119.582 120.400 -0.139 0.000 2.564 37 K HA 0.101 4.421 4.320 0.000 0.000 0.177 37 K C -0.224 176.232 176.600 -0.240 0.000 1.518 37 K CA -0.285 55.851 56.287 -0.252 0.000 1.076 37 K CB 0.085 32.378 32.500 -0.344 0.000 1.335 37 K HN 0.404 nan 8.250 nan 0.000 0.571 38 R N 1.055 121.488 120.500 -0.111 0.000 2.777 38 R HA 0.038 4.378 4.340 0.000 0.000 0.268 38 R C -0.516 175.793 176.300 0.015 0.000 0.979 38 R CA -0.134 55.941 56.100 -0.042 0.000 1.117 38 R CB -0.056 30.242 30.300 -0.004 0.000 0.985 38 R HN -0.066 nan 8.270 nan 0.000 0.442 39 L N 1.255 122.526 121.223 0.080 0.000 2.294 39 L HA 0.229 4.569 4.340 0.000 0.000 0.283 39 L C 0.139 177.088 176.870 0.132 0.000 1.015 39 L CA 0.048 54.991 54.840 0.172 0.000 0.831 39 L CB 1.353 43.537 42.059 0.208 0.000 1.217 39 L HN 0.564 nan 8.230 nan 0.000 0.420 40 Q N 2.213 122.102 119.800 0.148 0.000 2.288 40 Q HA 0.703 5.043 4.340 0.000 0.000 0.254 40 Q C -0.492 175.606 176.000 0.163 0.000 0.932 40 Q CA -0.506 55.384 55.803 0.145 0.000 0.902 40 Q CB 1.409 30.245 28.738 0.164 0.000 1.203 40 Q HN 0.765 nan 8.270 nan 0.000 0.415 41 A N 3.551 126.464 122.820 0.154 0.000 2.293 41 A HA 0.569 4.889 4.320 0.000 0.000 0.302 41 A C -1.262 176.481 177.584 0.266 0.000 1.119 41 A CA -0.405 51.730 52.037 0.165 0.000 0.823 41 A CB 0.479 19.540 19.000 0.103 0.000 1.097 41 A HN 0.785 nan 8.150 nan 0.000 0.491 42 F N 0.925 120.943 119.950 0.114 0.000 2.971 42 F HA 0.243 4.770 4.527 0.000 0.000 0.373 42 F C 0.116 176.013 175.800 0.161 0.000 1.288 42 F CA -0.234 57.868 58.000 0.170 0.000 1.204 42 F CB 0.844 40.034 39.000 0.317 0.000 1.852 42 F HN 0.632 nan 8.300 nan 0.000 0.624 43 E N 2.844 123.053 120.200 0.015 0.000 2.166 43 E HA 0.418 4.768 4.350 0.000 0.000 0.279 43 E C -0.003 176.576 176.600 -0.035 0.000 1.095 43 E CA 0.277 56.696 56.400 0.032 0.000 0.888 43 E CB 0.924 30.622 29.700 -0.004 0.000 1.041 43 E HN 0.814 nan 8.360 nan 0.000 0.414 44 G N 2.083 110.945 108.800 0.102 0.000 3.247 44 G HA2 0.526 4.486 3.960 0.000 0.000 0.199 44 G HA3 0.526 4.486 3.960 0.000 0.000 0.199 44 G C -1.072 173.868 174.900 0.067 0.000 1.172 44 G CA -0.292 44.858 45.100 0.085 0.000 0.844 44 G HN 0.307 nan 8.290 nan 0.000 0.619 45 V N 1.338 121.290 119.914 0.064 0.000 2.559 45 V HA 0.324 4.444 4.120 0.000 0.000 0.289 45 V C 0.132 176.207 176.094 -0.031 0.000 1.036 45 V CA -0.761 61.535 62.300 -0.007 0.000 0.887 45 V CB 1.198 33.003 31.823 -0.029 0.000 1.022 45 V HN 0.974 nan 8.190 nan 0.000 0.442 46 V N 4.444 124.289 119.914 -0.115 0.000 2.644 46 V HA 0.205 4.325 4.120 0.000 0.000 0.305 46 V C 1.069 177.083 176.094 -0.133 0.000 1.053 46 V CA 0.957 63.150 62.300 -0.179 0.000 1.186 46 V CB 0.027 31.580 31.823 -0.451 0.000 0.895 46 V HN 0.916 nan 8.190 nan 0.000 0.490 47 I N 0.994 121.519 120.570 -0.076 0.000 4.433 47 I HA 0.760 4.930 4.170 0.000 0.000 0.322 47 I C 0.888 176.955 176.117 -0.083 0.000 1.284 47 I CA 0.424 61.687 61.300 -0.062 0.000 1.269 47 I CB 0.408 38.415 38.000 0.011 0.000 1.219 47 I HN 0.759 nan 8.210 nan 0.000 0.436 48 A N 1.330 124.126 122.820 -0.039 0.000 2.470 48 A HA 0.908 5.228 4.320 0.000 0.000 0.271 48 A C -1.023 176.539 177.584 -0.038 0.000 1.269 48 A CA -0.688 51.326 52.037 -0.038 0.000 0.828 48 A CB 2.039 21.105 19.000 0.109 0.000 1.374 48 A HN 0.268 nan 8.150 nan 0.000 0.454 49 I N -1.143 119.433 120.570 0.009 0.000 2.828 49 I HA 0.292 4.462 4.170 0.000 0.000 0.295 49 I C 0.788 176.965 176.117 0.100 0.000 1.459 49 I CA -0.844 60.478 61.300 0.037 0.000 1.015 49 I CB 1.845 39.834 38.000 -0.019 0.000 1.345 49 I HN 1.030 nan 8.210 nan 0.000 0.449 50 R N 4.001 124.600 120.500 0.165 0.000 1.536 50 R HA 0.119 4.459 4.340 0.000 0.000 0.105 50 R C -0.120 176.255 176.300 0.125 0.000 0.562 50 R CA 0.796 56.998 56.100 0.171 0.000 1.837 50 R CB -0.455 29.979 30.300 0.222 0.000 0.508 50 R HN 0.682 nan 8.270 nan 0.000 0.728 51 N N 0.544 119.318 118.700 0.123 0.000 2.791 51 N HA -0.097 4.643 4.740 0.000 0.000 0.250 51 N C -1.039 174.527 175.510 0.093 0.000 1.082 51 N CA 0.639 53.746 53.050 0.096 0.000 0.680 51 N CB -0.375 38.157 38.487 0.074 0.000 0.918 51 N HN 0.482 nan 8.380 nan 0.000 0.555 52 R N -0.473 120.092 120.500 0.108 0.000 2.521 52 R HA 0.350 4.690 4.340 0.000 0.000 0.436 52 R C 1.255 177.602 176.300 0.078 0.000 0.917 52 R CA 0.299 56.466 56.100 0.111 0.000 1.080 52 R CB -0.032 30.365 30.300 0.161 0.000 1.530 52 R HN 0.521 nan 8.270 nan 0.000 0.596 53 G N 1.387 110.229 108.800 0.069 0.000 2.582 53 G HA2 -0.430 3.530 3.960 0.000 0.000 0.288 53 G HA3 -0.430 3.530 3.960 0.000 0.000 0.288 53 G C 0.993 175.935 174.900 0.071 0.000 1.247 53 G CA 0.394 45.514 45.100 0.033 0.000 0.972 53 G HN 0.323 nan 8.290 nan 0.000 0.557 54 L N 1.313 122.448 121.223 -0.145 0.000 2.054 54 L HA -0.082 4.258 4.340 0.000 0.000 0.220 54 L C 1.627 178.561 176.870 0.107 0.000 1.081 54 L CA 2.759 57.520 54.840 -0.131 0.000 0.780 54 L CB -1.031 40.800 42.059 -0.380 0.000 0.893 54 L HN 0.670 nan 8.230 nan 0.000 0.438 55 H N 0.642 119.798 119.070 0.143 0.000 2.800 55 H HA 0.572 5.128 4.556 0.000 0.000 0.291 55 H C -0.223 175.172 175.328 0.112 0.000 1.076 55 H CA -0.064 56.047 56.048 0.106 0.000 1.452 55 H CB 0.516 30.318 29.762 0.067 0.000 1.461 55 H HN 0.233 nan 8.280 nan 0.000 0.488 56 S N 1.133 116.948 115.700 0.192 0.000 2.543 56 S HA 0.631 5.101 4.470 0.000 0.000 0.273 56 S C -0.529 174.156 174.600 0.143 0.000 1.152 56 S CA -0.593 57.694 58.200 0.146 0.000 0.910 56 S CB 2.115 65.363 63.200 0.081 0.000 1.105 56 S HN 0.871 nan 8.310 nan 0.000 0.465 57 A N 1.646 124.593 122.820 0.212 0.000 2.347 57 A HA 0.977 5.297 4.320 0.000 0.000 0.301 57 A C -0.514 177.405 177.584 0.559 0.000 1.163 57 A CA -0.562 51.626 52.037 0.252 0.000 0.860 57 A CB 0.696 19.794 19.000 0.162 0.000 1.367 57 A HN 0.769 nan 8.150 nan 0.000 0.461 58 F N -0.850 119.195 119.950 0.158 0.000 2.423 58 F HA 0.170 4.697 4.527 0.000 0.000 0.269 58 F C 0.312 176.168 175.800 0.093 0.000 0.880 58 F CA 0.705 58.831 58.000 0.209 0.000 1.134 58 F CB 0.456 39.717 39.000 0.436 0.000 1.143 58 F HN 0.526 nan 8.300 nan 0.000 0.802 59 T N 1.802 116.498 114.554 0.235 0.000 2.702 59 T HA -0.071 4.279 4.350 0.000 0.000 0.487 59 T C -0.865 173.899 174.700 0.105 0.000 0.797 59 T CA -0.396 61.763 62.100 0.098 0.000 2.578 59 T CB -1.891 67.047 68.868 0.118 0.000 1.695 59 T HN 0.039 nan 8.240 nan 0.000 0.564 60 V N 3.621 123.594 119.914 0.099 0.000 2.540 60 V HA 0.676 4.796 4.120 0.000 0.000 0.302 60 V C 0.469 176.684 176.094 0.202 0.000 1.035 60 V CA -1.091 61.320 62.300 0.186 0.000 0.873 60 V CB 2.146 34.204 31.823 0.392 0.000 0.992 60 V HN 0.581 nan 8.190 nan 0.000 0.428 61 R N 2.579 123.162 120.500 0.139 0.000 2.486 61 R HA 0.514 4.854 4.340 0.000 0.000 0.286 61 R C 0.368 176.720 176.300 0.086 0.000 0.999 61 R CA -0.366 55.795 56.100 0.102 0.000 0.993 61 R CB 1.892 32.212 30.300 0.032 0.000 1.084 61 R HN 0.863 nan 8.270 nan 0.000 0.487 62 K N 1.398 121.824 120.400 0.043 0.000 2.585 62 K HA 0.232 4.552 4.320 0.000 0.000 0.198 62 K C -0.136 176.426 176.600 -0.064 0.000 1.403 62 K CA 0.050 56.297 56.287 -0.067 0.000 1.021 62 K CB 0.606 32.946 32.500 -0.266 0.000 1.558 62 K HN 0.543 nan 8.250 nan 0.000 0.524 63 I N 2.103 122.652 120.570 -0.034 0.000 6.431 63 I HA -0.293 3.877 4.170 0.000 0.000 0.126 63 I C -0.024 176.066 176.117 -0.045 0.000 1.825 63 I CA -0.245 61.038 61.300 -0.029 0.000 2.040 63 I CB -1.868 36.115 38.000 -0.028 0.000 3.487 63 I HN 0.176 nan 8.210 nan 0.000 0.170 64 S N 1.380 117.049 115.700 -0.052 0.000 2.550 64 S HA -0.022 4.448 4.470 0.000 0.000 0.226 64 S C 0.891 175.472 174.600 -0.032 0.000 1.418 64 S CA 0.495 58.660 58.200 -0.058 0.000 1.057 64 S CB 0.012 63.180 63.200 -0.052 0.000 0.743 64 S HN 0.688 nan 8.310 nan 0.000 0.458 65 N N 1.670 120.357 118.700 -0.021 0.000 2.453 65 N HA 0.279 5.019 4.740 0.000 0.000 0.302 65 N C 0.932 176.437 175.510 -0.008 0.000 1.241 65 N CA 0.659 53.702 53.050 -0.012 0.000 1.129 65 N CB -0.897 37.588 38.487 -0.005 0.000 1.482 65 N HN 0.753 nan 8.380 nan 0.000 0.494 66 G N 0.483 109.276 108.800 -0.011 0.000 3.548 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.224 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.224 66 G C -0.029 174.867 174.900 -0.006 0.000 1.351 66 G CA -0.099 44.996 45.100 -0.008 0.000 0.905 66 G HN 0.490 nan 8.290 nan 0.000 0.561 67 E N 2.177 122.375 120.200 -0.003 0.000 2.283 67 E HA 0.471 4.821 4.350 0.000 0.000 0.278 67 E C 0.679 177.280 176.600 0.002 0.000 1.027 67 E CA 0.255 56.656 56.400 0.001 0.000 0.843 67 E CB 1.192 30.895 29.700 0.005 0.000 1.062 67 E HN 0.563 nan 8.360 nan 0.000 0.401 68 G N 1.535 110.337 108.800 0.002 0.000 2.370 68 G HA2 0.369 4.329 3.960 0.000 0.000 0.272 68 G HA3 0.369 4.329 3.960 0.000 0.000 0.272 68 G C 0.097 175.013 174.900 0.026 0.000 1.208 68 G CA -0.443 44.661 45.100 0.007 0.000 0.856 68 G HN 0.288 nan 8.290 nan 0.000 0.500 69 V N 0.199 120.145 119.914 0.054 0.000 2.881 69 V HA 0.826 4.946 4.120 0.000 0.000 0.316 69 V C -0.377 175.798 176.094 0.135 0.000 1.070 69 V CA -1.231 61.132 62.300 0.105 0.000 0.976 69 V CB 2.078 34.015 31.823 0.189 0.000 1.038 69 V HN 0.732 nan 8.190 nan 0.000 0.446 70 E N 1.412 121.669 120.200 0.096 0.000 2.281 70 E HA 0.510 4.860 4.350 0.000 0.000 0.266 70 E C -1.144 175.415 176.600 -0.069 0.000 0.893 70 E CA -0.676 55.755 56.400 0.051 0.000 0.798 70 E CB 2.126 31.832 29.700 0.009 0.000 1.245 70 E HN 0.814 nan 8.360 nan 0.000 0.410 71 R N 2.585 122.967 120.500 -0.196 0.000 2.514 71 R HA 0.484 4.824 4.340 0.000 0.000 0.301 71 R C -0.937 175.030 176.300 -0.556 0.000 0.962 71 R CA -0.620 55.143 56.100 -0.562 0.000 0.882 71 R CB 1.421 30.989 30.300 -1.220 0.000 1.143 71 R HN 0.287 nan 8.270 nan 0.000 0.452 72 V N 2.186 121.805 119.914 -0.490 0.000 2.235 72 V HA 0.450 4.570 4.120 0.000 0.000 0.266 72 V C -0.202 175.720 176.094 -0.287 0.000 1.055 72 V CA -0.971 61.166 62.300 -0.271 0.000 0.844 72 V CB -0.354 31.404 31.823 -0.108 0.000 1.097 72 V HN 0.510 nan 8.190 nan 0.000 0.453 73 F N 1.633 121.513 119.950 -0.116 0.000 2.514 73 F HA 0.369 4.896 4.527 0.000 0.000 0.309 73 F C 1.369 177.024 175.800 -0.242 0.000 1.279 73 F CA 0.097 57.929 58.000 -0.279 0.000 1.304 73 F CB 0.376 39.019 39.000 -0.595 0.000 1.223 73 F HN 0.377 nan 8.300 nan 0.000 0.563 74 Q N 0.345 120.108 119.800 -0.061 0.000 3.075 74 Q HA 0.178 4.518 4.340 0.000 0.000 0.318 74 Q C 0.754 176.650 176.000 -0.173 0.000 0.907 74 Q CA -0.038 55.722 55.803 -0.071 0.000 0.882 74 Q CB 0.602 29.326 28.738 -0.022 0.000 1.386 74 Q HN 0.846 nan 8.270 nan 0.000 0.408 75 T N 0.053 114.412 114.554 -0.325 0.000 2.094 75 T HA -0.271 4.079 4.350 0.000 0.000 0.168 75 T C 0.867 175.344 174.700 -0.372 0.000 1.703 75 T CA 2.166 64.010 62.100 -0.427 0.000 0.917 75 T CB -0.688 67.958 68.868 -0.370 0.000 0.769 75 T HN 0.580 nan 8.240 nan 0.000 0.444 76 H N 1.916 120.932 119.070 -0.089 0.000 3.262 76 H HA 0.552 5.108 4.556 0.000 0.000 0.270 76 H C 0.438 175.702 175.328 -0.107 0.000 1.431 76 H CA 0.140 56.133 56.048 -0.093 0.000 1.237 76 H CB -0.587 29.138 29.762 -0.062 0.000 1.443 76 H HN 0.274 nan 8.280 nan 0.000 0.609 77 S N 0.741 116.388 115.700 -0.088 0.000 2.482 77 S HA 0.292 4.762 4.470 0.000 0.000 0.303 77 S C -1.622 172.847 174.600 -0.218 0.000 1.091 77 S CA -1.658 56.470 58.200 -0.119 0.000 1.057 77 S CB 1.776 64.905 63.200 -0.119 0.000 1.031 77 S HN -0.009 nan 8.310 nan 0.000 0.485 78 P HA -0.171 nan 4.420 nan 0.000 0.216 78 P C 1.730 178.593 177.300 -0.729 0.000 1.157 78 P CA 1.826 64.660 63.100 -0.442 0.000 0.880 78 P CB -0.264 31.209 31.700 -0.380 0.000 0.791 79 V N -2.589 116.981 119.914 -0.574 0.000 2.453 79 V HA -0.233 3.887 4.120 0.000 0.000 0.252 79 V C 2.153 177.961 176.094 -0.476 0.000 1.068 79 V CA 2.008 63.987 62.300 -0.535 0.000 1.070 79 V CB -1.883 29.846 31.823 -0.156 0.000 0.664 79 V HN -0.002 nan 8.190 nan 0.000 0.461 80 V N 0.899 120.568 119.914 -0.408 0.000 2.380 80 V HA -0.302 3.818 4.120 0.000 0.000 0.251 80 V C 1.890 177.766 176.094 -0.364 0.000 1.063 80 V CA 2.709 64.763 62.300 -0.411 0.000 1.055 80 V CB -0.782 30.800 31.823 -0.401 0.000 0.657 80 V HN 1.053 nan 8.190 nan 0.000 0.455 81 D N -0.243 119.919 120.400 -0.396 0.000 4.049 81 D HA -0.255 4.385 4.640 0.000 0.000 0.154 81 D C 0.650 176.848 176.300 -0.170 0.000 0.764 81 D CA 2.240 56.065 54.000 -0.291 0.000 1.058 81 D CB -1.134 39.516 40.800 -0.249 0.000 0.472 81 D HN 0.740 nan 8.370 nan 0.000 0.449 82 S N 0.105 115.741 115.700 -0.108 0.000 2.669 82 S HA 0.583 5.053 4.470 0.000 0.000 0.270 82 S C 0.108 174.658 174.600 -0.082 0.000 1.225 82 S CA -0.474 57.685 58.200 -0.068 0.000 0.991 82 S CB 2.112 65.301 63.200 -0.018 0.000 0.987 82 S HN 0.783 nan 8.310 nan 0.000 0.552 83 I N 1.117 121.661 120.570 -0.043 0.000 2.675 83 I HA 0.296 4.466 4.170 0.000 0.000 0.284 83 I C -0.271 175.862 176.117 0.026 0.000 1.285 83 I CA -0.028 61.270 61.300 -0.004 0.000 1.079 83 I CB 1.360 39.361 38.000 0.002 0.000 1.318 83 I HN 0.846 nan 8.210 nan 0.000 0.439 84 S N 4.188 119.924 115.700 0.060 0.000 2.549 84 S HA 0.548 5.018 4.470 0.000 0.000 0.260 84 S C 0.433 175.094 174.600 0.102 0.000 1.217 84 S CA 0.616 58.855 58.200 0.064 0.000 1.001 84 S CB 1.586 64.824 63.200 0.063 0.000 1.059 84 S HN 0.713 nan 8.310 nan 0.000 0.537 85 V N -0.577 119.392 119.914 0.091 0.000 3.157 85 V HA 0.265 4.385 4.120 0.000 0.000 0.253 85 V C 0.745 176.883 176.094 0.073 0.000 1.637 85 V CA 1.071 63.438 62.300 0.112 0.000 1.058 85 V CB -0.605 31.277 31.823 0.098 0.000 0.917 85 V HN 0.949 nan 8.190 nan 0.000 0.417 86 K N 1.319 121.751 120.400 0.054 0.000 2.331 86 K HA -0.301 4.019 4.320 0.000 0.000 0.159 86 K C 0.696 177.312 176.600 0.027 0.000 0.830 86 K CA 2.538 58.846 56.287 0.036 0.000 0.383 86 K CB -0.972 31.550 32.500 0.035 0.000 0.742 86 K HN 0.626 nan 8.250 nan 0.000 0.782 87 R N 1.625 122.137 120.500 0.020 0.000 2.393 87 R HA 0.318 4.658 4.340 0.000 0.000 0.310 87 R C -0.662 175.640 176.300 0.004 0.000 0.968 87 R CA -0.587 55.519 56.100 0.010 0.000 0.867 87 R CB 0.814 31.116 30.300 0.004 0.000 1.124 87 R HN 0.485 nan 8.270 nan 0.000 0.450 88 R N 2.393 122.895 120.500 0.004 0.000 2.407 88 R HA 0.611 4.951 4.340 0.000 0.000 0.303 88 R C -0.758 175.536 176.300 -0.009 0.000 0.981 88 R CA -0.719 55.379 56.100 -0.003 0.000 0.905 88 R CB 1.804 32.109 30.300 0.008 0.000 1.099 88 R HN 0.643 nan 8.270 nan 0.000 0.459 89 G N 0.815 109.603 108.800 -0.020 0.000 2.605 89 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 89 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 89 G C -1.359 173.532 174.900 -0.015 0.000 1.304 89 G CA -0.988 44.103 45.100 -0.015 0.000 0.941 89 G HN 0.794 nan 8.290 nan 0.000 0.475 90 A N -0.223 122.593 122.820 -0.006 0.000 2.327 90 A HA 0.681 5.001 4.320 0.000 0.000 0.283 90 A C 0.439 178.027 177.584 0.006 0.000 1.127 90 A CA -0.334 51.702 52.037 -0.003 0.000 0.810 90 A CB 1.409 20.409 19.000 -0.000 0.000 1.066 90 A HN 1.038 nan 8.150 nan 0.000 0.492 91 V N 1.669 121.586 119.914 0.006 0.000 3.177 91 V HA 0.288 4.408 4.120 0.000 0.000 0.220 91 V C 1.044 177.146 176.094 0.013 0.000 1.395 91 V CA 0.565 62.882 62.300 0.028 0.000 1.317 91 V CB -0.408 31.433 31.823 0.031 0.000 1.148 91 V HN 1.096 nan 8.190 nan 0.000 0.499 92 R N 0.864 121.361 120.500 -0.006 0.000 3.246 92 R HA -0.189 4.151 4.340 0.000 0.000 0.260 92 R C -0.640 175.640 176.300 -0.033 0.000 1.034 92 R CA 0.776 56.864 56.100 -0.022 0.000 0.691 92 R CB -0.980 29.304 30.300 -0.027 0.000 1.186 92 R HN 0.444 nan 8.270 nan 0.000 0.416 93 K N -1.539 118.847 120.400 -0.024 0.000 2.625 93 K HA 0.565 4.885 4.320 0.000 0.000 0.284 93 K C -0.130 176.447 176.600 -0.038 0.000 0.984 93 K CA 0.128 56.396 56.287 -0.032 0.000 0.865 93 K CB 1.147 33.647 32.500 0.001 0.000 1.468 93 K HN 0.090 nan 8.250 nan 0.000 0.407 94 A N 1.104 123.888 122.820 -0.060 0.000 1.871 94 A HA 0.270 4.590 4.320 0.000 0.000 0.211 94 A C -0.276 177.232 177.584 -0.128 0.000 1.207 94 A CA 1.178 53.168 52.037 -0.078 0.000 0.620 94 A CB -0.053 18.903 19.000 -0.072 0.000 0.860 94 A HN 0.341 nan 8.150 nan 0.000 0.450 95 K N -0.554 119.730 120.400 -0.194 0.000 2.270 95 K HA 0.632 4.952 4.320 0.000 0.000 0.255 95 K C -1.148 175.308 176.600 -0.240 0.000 0.936 95 K CA -0.225 55.832 56.287 -0.383 0.000 0.809 95 K CB 1.627 33.626 32.500 -0.834 0.000 1.131 95 K HN 0.073 nan 8.250 nan 0.000 0.427 96 L N 3.770 124.887 121.223 -0.177 0.000 3.064 96 L HA 0.284 4.624 4.340 0.000 0.000 0.233 96 L C 0.376 177.224 176.870 -0.036 0.000 1.333 96 L CA 0.215 55.033 54.840 -0.038 0.000 1.140 96 L CB -0.665 41.303 42.059 -0.151 0.000 1.519 96 L HN 0.761 nan 8.230 nan 0.000 0.493 97 Y N -1.281 119.049 120.300 0.050 0.000 2.403 97 Y HA -0.328 4.222 4.550 0.000 0.000 0.291 97 Y C 2.171 178.079 175.900 0.013 0.000 1.143 97 Y CA 0.818 58.928 58.100 0.016 0.000 1.257 97 Y CB -0.239 38.250 38.460 0.049 0.000 0.984 97 Y HN 0.547 nan 8.280 nan 0.000 0.550 98 Y N -1.644 118.735 120.300 0.130 0.000 2.373 98 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 98 Y C 1.891 177.822 175.900 0.050 0.000 1.129 98 Y CA 0.476 58.619 58.100 0.071 0.000 1.226 98 Y CB -0.786 37.696 38.460 0.036 0.000 1.000 98 Y HN 0.022 nan 8.280 nan 0.000 0.549 99 L N 0.925 121.581 121.223 -0.946 0.000 2.633 99 L HA -0.006 4.334 4.340 0.000 0.000 0.235 99 L C 1.484 178.197 176.870 -0.263 0.000 1.163 99 L CA 0.944 55.350 54.840 -0.724 0.000 0.859 99 L CB -0.776 40.855 42.059 -0.713 0.000 0.973 99 L HN 0.307 nan 8.230 nan 0.000 0.451 100 R N 1.358 121.776 120.500 -0.138 0.000 1.860 100 R HA -0.127 4.213 4.340 0.000 0.000 0.139 100 R C 0.234 176.509 176.300 -0.042 0.000 0.745 100 R CA 0.722 56.791 56.100 -0.052 0.000 1.556 100 R CB -0.574 29.722 30.300 -0.007 0.000 0.584 100 R HN 0.196 nan 8.270 nan 0.000 0.653 101 E N 1.508 121.699 120.200 -0.015 0.000 2.481 101 E HA -0.057 4.293 4.350 0.000 0.000 0.240 101 E C 0.201 176.799 176.600 -0.004 0.000 1.193 101 E CA 0.511 56.908 56.400 -0.006 0.000 0.955 101 E CB 0.051 29.755 29.700 0.007 0.000 1.006 101 E HN 0.219 nan 8.360 nan 0.000 0.483 102 R N 1.357 121.848 120.500 -0.015 0.000 3.969 102 R HA 0.213 4.553 4.340 0.000 0.000 0.120 102 R C -0.171 176.124 176.300 -0.008 0.000 0.681 102 R CA 0.900 56.993 56.100 -0.010 0.000 1.259 102 R CB -0.273 30.007 30.300 -0.033 0.000 1.619 102 R HN 0.599 nan 8.270 nan 0.000 0.452 103 T N -0.144 114.400 114.554 -0.016 0.000 0.541 103 T HA -0.122 4.228 4.350 0.000 0.000 0.774 103 T C 0.512 175.206 174.700 -0.012 0.000 0.992 103 T CA 0.293 62.385 62.100 -0.013 0.000 4.077 103 T CB -0.964 67.899 68.868 -0.007 0.000 2.303 103 T HN 0.543 nan 8.240 nan 0.000 0.398 104 G N 0.447 109.241 108.800 -0.010 0.000 2.707 104 G HA2 0.253 4.213 3.960 0.000 0.000 0.231 104 G HA3 0.253 4.213 3.960 0.000 0.000 0.231 104 G C 0.884 175.782 174.900 -0.004 0.000 1.246 104 G CA 0.783 45.878 45.100 -0.008 0.000 0.852 104 G HN 1.067 nan 8.290 nan 0.000 0.584 105 K N -0.263 120.135 120.400 -0.002 0.000 7.952 105 K HA -0.347 3.973 4.320 0.000 0.000 0.482 105 K C 2.188 178.793 176.600 0.008 0.000 0.374 105 K CA 2.539 58.828 56.287 0.003 0.000 1.938 105 K CB -1.837 30.666 32.500 0.004 0.000 0.742 105 K HN 1.054 nan 8.250 nan 0.000 0.896 106 A N 0.411 123.236 122.820 0.008 0.000 2.119 106 A HA 0.317 4.637 4.320 0.000 0.000 0.216 106 A C 2.181 179.774 177.584 0.014 0.000 1.152 106 A CA 2.019 54.066 52.037 0.018 0.000 0.708 106 A CB -0.214 18.797 19.000 0.018 0.000 0.805 106 A HN 0.537 nan 8.150 nan 0.000 0.460 107 A N -0.276 122.542 122.820 -0.004 0.000 1.997 107 A HA 0.189 4.509 4.320 0.000 0.000 0.212 107 A C 1.197 178.771 177.584 -0.017 0.000 1.178 107 A CA -0.272 51.750 52.037 -0.025 0.000 0.698 107 A CB -0.200 18.779 19.000 -0.036 0.000 0.842 107 A HN 0.437 nan 8.150 nan 0.000 0.458 108 R N 0.339 120.835 120.500 -0.006 0.000 3.150 108 R HA -0.079 4.261 4.340 0.000 0.000 0.279 108 R C -0.987 175.316 176.300 0.005 0.000 0.742 108 R CA 0.559 56.658 56.100 -0.002 0.000 1.080 108 R CB -0.495 29.808 30.300 0.004 0.000 0.918 108 R HN 0.439 nan 8.270 nan 0.000 0.386 109 I N 4.448 125.016 120.570 -0.003 0.000 2.306 109 I HA 0.090 4.260 4.170 0.000 0.000 0.288 109 I C 0.028 176.147 176.117 0.004 0.000 1.036 109 I CA -0.837 60.464 61.300 0.003 0.000 1.221 109 I CB 1.154 39.145 38.000 -0.015 0.000 1.385 109 I HN 0.269 nan 8.210 nan 0.000 0.472 110 K N 5.441 125.849 120.400 0.012 0.000 2.466 110 K HA -0.031 4.289 4.320 0.000 0.000 0.278 110 K C 0.281 176.883 176.600 0.003 0.000 1.048 110 K CA -0.032 56.260 56.287 0.008 0.000 1.088 110 K CB 0.054 32.560 32.500 0.011 0.000 0.884 110 K HN 0.460 nan 8.250 nan 0.000 0.478 111 E N 2.096 122.296 120.200 0.000 0.000 2.468 111 E HA -0.103 4.247 4.350 0.000 0.000 0.263 111 E C 0.762 177.361 176.600 -0.001 0.000 1.192 111 E CA 0.205 56.604 56.400 -0.002 0.000 1.016 111 E CB 0.400 30.099 29.700 -0.001 0.000 0.980 111 E HN 0.500 nan 8.360 nan 0.000 0.467 112 R N 0.506 121.004 120.500 -0.002 0.000 2.043 112 R HA 0.207 4.547 4.340 0.000 0.000 0.221 112 R C 0.077 176.378 176.300 0.000 0.000 1.196 112 R CA 0.696 56.795 56.100 -0.002 0.000 0.949 112 R CB -0.279 30.020 30.300 -0.002 0.000 0.838 112 R HN 0.647 nan 8.270 nan 0.000 0.446 113 L N 1.306 122.530 121.223 0.002 0.000 2.912 113 L HA -0.238 4.102 4.340 0.000 0.000 0.582 113 L C -1.449 175.423 176.870 0.002 0.000 1.001 113 L CA 0.323 55.164 54.840 0.002 0.000 1.305 113 L CB -0.400 41.660 42.059 0.002 0.000 1.620 113 L HN 0.653 nan 8.230 nan 0.000 0.785 114 N N 0.000 118.702 118.700 0.003 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 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