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 3i1p_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 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 N N 0.876 119.578 118.700 0.003 0.000 2.571 2 N HA 0.060 4.800 4.740 0.000 0.000 0.189 2 N C 1.441 176.950 175.510 -0.001 0.000 1.154 2 N CA 0.552 53.602 53.050 0.000 0.000 0.907 2 N CB 0.093 38.580 38.487 -0.001 0.000 0.977 2 N HN 0.466 nan 8.380 nan 0.000 0.449 3 I N -0.123 120.448 120.570 0.001 0.000 3.526 3 I HA 0.137 4.307 4.170 0.000 0.000 0.294 3 I C 0.608 176.727 176.117 0.003 0.000 1.229 3 I CA 0.417 61.717 61.300 0.000 0.000 1.408 3 I CB 0.388 38.389 38.000 0.002 0.000 1.127 3 I HN -0.016 nan 8.210 nan 0.000 0.439 4 I N 1.420 121.995 120.570 0.010 0.000 3.699 4 I HA 0.064 4.234 4.170 0.000 0.000 0.306 4 I C 1.477 177.602 176.117 0.014 0.000 1.320 4 I CA 0.358 61.670 61.300 0.021 0.000 1.220 4 I CB -0.626 37.395 38.000 0.035 0.000 1.075 4 I HN 0.270 nan 8.210 nan 0.000 0.437 5 K N 0.262 120.659 120.400 -0.005 0.000 2.868 5 K HA 0.015 4.335 4.320 0.000 0.000 0.217 5 K C 1.751 178.331 176.600 -0.032 0.000 1.712 5 K CA -0.284 55.991 56.287 -0.020 0.000 1.134 5 K CB 0.056 32.548 32.500 -0.012 0.000 2.040 5 K HN -0.052 nan 8.250 nan 0.000 0.487 6 Q N 1.291 121.077 119.800 -0.022 0.000 2.217 6 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 6 Q C 1.880 177.863 176.000 -0.028 0.000 0.988 6 Q CA 1.342 57.131 55.803 -0.023 0.000 0.878 6 Q CB -0.057 28.672 28.738 -0.015 0.000 0.909 6 Q HN 0.312 nan 8.270 nan 0.000 0.424 7 L N 0.591 121.799 121.223 -0.025 0.000 2.209 7 L HA -0.016 4.324 4.340 0.000 0.000 0.207 7 L C 1.876 178.719 176.870 -0.045 0.000 1.094 7 L CA 1.545 56.370 54.840 -0.025 0.000 0.790 7 L CB -0.428 41.624 42.059 -0.011 0.000 0.932 7 L HN 0.144 nan 8.230 nan 0.000 0.447 8 E N -0.568 119.593 120.200 -0.064 0.000 2.016 8 E HA -0.233 4.117 4.350 0.000 0.000 0.190 8 E C 1.851 178.361 176.600 -0.149 0.000 0.985 8 E CA 1.344 57.671 56.400 -0.121 0.000 0.802 8 E CB -0.115 29.488 29.700 -0.162 0.000 0.762 8 E HN 0.666 nan 8.360 nan 0.000 0.448 9 Q N 0.812 120.534 119.800 -0.130 0.000 2.488 9 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 9 Q C 1.630 177.576 176.000 -0.090 0.000 0.967 9 Q CA 0.698 56.422 55.803 -0.133 0.000 0.926 9 Q CB -0.116 28.560 28.738 -0.102 0.000 0.992 9 Q HN 0.257 nan 8.270 nan 0.000 0.506 10 E N 1.431 121.590 120.200 -0.069 0.000 2.401 10 E HA -0.187 4.163 4.350 0.000 0.000 0.199 10 E C 0.946 177.517 176.600 -0.048 0.000 1.023 10 E CA 0.852 57.225 56.400 -0.046 0.000 0.859 10 E CB 0.229 29.910 29.700 -0.033 0.000 0.780 10 E HN 0.576 nan 8.360 nan 0.000 0.523 11 Q N -0.560 119.194 119.800 -0.076 0.000 2.127 11 Q HA 0.251 4.591 4.340 0.000 0.000 0.222 11 Q C -0.257 175.677 176.000 -0.111 0.000 0.794 11 Q CA -0.298 55.462 55.803 -0.072 0.000 1.010 11 Q CB 0.951 29.650 28.738 -0.066 0.000 1.170 11 Q HN 0.191 nan 8.270 nan 0.000 0.479 12 M N 3.368 122.870 119.600 -0.164 0.000 2.105 12 M HA 0.158 4.638 4.480 0.000 0.000 0.350 12 M C 0.226 176.504 176.300 -0.037 0.000 1.308 12 M CA -0.090 55.069 55.300 -0.233 0.000 1.108 12 M CB 0.450 32.855 32.600 -0.326 0.000 1.622 12 M HN 0.010 nan 8.290 nan 0.000 0.468 13 K N 3.900 124.352 120.400 0.086 0.000 2.156 13 K HA 0.108 4.428 4.320 0.000 0.000 0.242 13 K C -0.169 176.477 176.600 0.075 0.000 1.033 13 K CA -0.128 56.205 56.287 0.077 0.000 0.878 13 K CB 0.820 33.369 32.500 0.082 0.000 1.057 13 K HN 0.583 nan 8.250 nan 0.000 0.505 14 Q N 0.504 120.329 119.800 0.043 0.000 2.110 14 Q HA 0.119 4.459 4.340 0.000 0.000 0.232 14 Q C -0.581 175.432 176.000 0.022 0.000 0.810 14 Q CA -0.055 55.767 55.803 0.032 0.000 1.083 14 Q CB 0.814 29.562 28.738 0.018 0.000 1.193 14 Q HN 0.582 nan 8.270 nan 0.000 0.471 15 D N -0.082 120.330 120.400 0.020 0.000 2.388 15 D HA 0.037 4.677 4.640 0.000 0.000 0.208 15 D C 0.554 176.857 176.300 0.004 0.000 1.035 15 D CA 0.146 54.150 54.000 0.006 0.000 0.875 15 D CB 1.017 41.815 40.800 -0.003 0.000 0.984 15 D HN -0.067 nan 8.370 nan 0.000 0.508 16 V N 3.591 123.515 119.914 0.017 0.000 2.529 16 V HA 0.141 4.261 4.120 0.000 0.000 0.292 16 V C -1.674 174.456 176.094 0.059 0.000 1.028 16 V CA -0.837 61.487 62.300 0.040 0.000 1.074 16 V CB 0.603 32.444 31.823 0.030 0.000 0.958 16 V HN 0.047 nan 8.190 nan 0.000 0.481 17 P HA 0.318 nan 4.420 nan 0.000 0.279 17 P C -0.641 176.744 177.300 0.142 0.000 1.276 17 P CA -0.664 62.457 63.100 0.035 0.000 0.801 17 P CB 0.473 32.134 31.700 -0.065 0.000 1.127 18 S N -0.236 115.512 115.700 0.080 0.000 2.429 18 S HA 0.182 4.652 4.470 0.000 0.000 0.292 18 S C 0.712 175.403 174.600 0.150 0.000 1.183 18 S CA -0.358 57.914 58.200 0.119 0.000 1.088 18 S CB -1.066 62.160 63.200 0.043 0.000 1.018 18 S HN 0.270 nan 8.310 nan 0.000 0.511 19 F N 2.388 122.247 119.950 -0.153 0.000 2.009 19 F HA 0.163 4.690 4.527 0.000 0.000 0.293 19 F C 1.522 177.260 175.800 -0.104 0.000 1.156 19 F CA 0.797 58.693 58.000 -0.174 0.000 1.168 19 F CB -0.126 38.728 39.000 -0.244 0.000 0.981 19 F HN 0.669 nan 8.300 nan 0.000 0.475 20 R N 0.494 121.089 120.500 0.159 0.000 1.331 20 R HA -0.115 4.225 4.340 0.000 0.000 0.415 20 R C -3.135 173.207 176.300 0.071 0.000 1.317 20 R CA -0.321 55.824 56.100 0.074 0.000 1.070 20 R CB -1.562 28.762 30.300 0.040 0.000 3.226 20 R HN -0.009 nan 8.270 nan 0.000 0.497 21 P HA 0.154 nan 4.420 nan 0.000 0.256 21 P C 0.576 177.896 177.300 0.035 0.000 1.189 21 P CA 1.398 64.525 63.100 0.045 0.000 0.808 21 P CB 0.263 31.979 31.700 0.026 0.000 0.793 22 G N 2.283 111.101 108.800 0.030 0.000 2.174 22 G HA2 -0.105 3.855 3.960 0.000 0.000 0.140 22 G HA3 -0.105 3.855 3.960 0.000 0.000 0.140 22 G C -0.210 174.695 174.900 0.008 0.000 1.031 22 G CA -0.486 44.625 45.100 0.017 0.000 0.728 22 G HN 0.409 nan 8.290 nan 0.000 0.496 23 D N -0.417 119.984 120.400 0.002 0.000 2.509 23 D HA 0.696 5.336 4.640 0.000 0.000 0.275 23 D C 1.882 178.169 176.300 -0.021 0.000 1.189 23 D CA 0.883 54.868 54.000 -0.026 0.000 1.098 23 D CB 0.412 41.171 40.800 -0.068 0.000 1.177 23 D HN 0.279 nan 8.370 nan 0.000 0.599 24 T N -3.665 110.860 114.554 -0.048 0.000 2.993 24 T HA 0.138 4.488 4.350 0.000 0.000 0.260 24 T C 0.355 175.032 174.700 -0.038 0.000 0.939 24 T CA 0.265 62.352 62.100 -0.022 0.000 0.886 24 T CB -0.512 68.344 68.868 -0.021 0.000 1.209 24 T HN 0.476 nan 8.240 nan 0.000 0.518 25 V N 1.090 120.922 119.914 -0.137 0.000 5.373 25 V HA -0.178 3.942 4.120 0.000 0.000 0.339 25 V C 0.081 176.111 176.094 -0.106 0.000 0.856 25 V CA 0.272 62.434 62.300 -0.230 0.000 1.278 25 V CB -1.488 30.041 31.823 -0.489 0.000 1.439 25 V HN 0.779 nan 8.190 nan 0.000 0.451 26 E N 4.018 124.161 120.200 -0.094 0.000 2.324 26 E HA 0.468 4.818 4.350 0.000 0.000 0.271 26 E C -0.451 176.105 176.600 -0.073 0.000 1.028 26 E CA -0.475 55.908 56.400 -0.029 0.000 0.890 26 E CB 1.350 31.031 29.700 -0.031 0.000 1.004 26 E HN 0.832 nan 8.360 nan 0.000 0.431 27 V N 5.689 125.590 119.914 -0.022 0.000 2.325 27 V HA 0.210 4.330 4.120 0.000 0.000 0.280 27 V C -0.357 175.701 176.094 -0.060 0.000 1.016 27 V CA -0.887 61.312 62.300 -0.169 0.000 0.818 27 V CB 1.093 32.575 31.823 -0.568 0.000 1.019 27 V HN 0.639 nan 8.190 nan 0.000 0.434 28 K N 3.321 123.693 120.400 -0.046 0.000 2.368 28 K HA 0.542 4.862 4.320 0.000 0.000 0.282 28 K C -0.319 176.276 176.600 -0.010 0.000 1.035 28 K CA -0.048 56.249 56.287 0.017 0.000 0.973 28 K CB 1.317 33.830 32.500 0.023 0.000 0.957 28 K HN 0.672 nan 8.250 nan 0.000 0.474 29 V N -0.065 119.895 119.914 0.076 0.000 2.709 29 V HA 0.498 4.618 4.120 0.000 0.000 0.308 29 V C -0.618 175.599 176.094 0.206 0.000 1.062 29 V CA -1.298 61.047 62.300 0.075 0.000 0.901 29 V CB 0.895 32.809 31.823 0.151 0.000 1.003 29 V HN 0.613 nan 8.190 nan 0.000 0.425 30 W N 2.156 123.491 121.300 0.058 0.000 2.124 30 W HA 0.483 5.143 4.660 -0.000 0.000 0.356 30 W C 1.228 177.778 176.519 0.050 0.000 1.302 30 W CA 0.135 57.508 57.345 0.047 0.000 1.293 30 W CB 0.704 30.187 29.460 0.038 0.000 1.199 30 W HN 0.520 nan 8.180 nan 0.000 0.606 31 V N 1.502 121.574 119.914 0.263 0.000 3.245 31 V HA -0.040 4.080 4.120 0.000 0.000 0.246 31 V C 0.612 176.761 176.094 0.093 0.000 1.487 31 V CA 0.419 62.811 62.300 0.154 0.000 1.154 31 V CB -0.278 31.620 31.823 0.126 0.000 0.971 31 V HN 0.338 nan 8.190 nan 0.000 0.443 32 V N 2.479 122.422 119.914 0.049 0.000 5.898 32 V HA -0.298 3.822 4.120 0.000 0.000 0.185 32 V C 1.229 177.334 176.094 0.019 0.000 0.709 32 V CA 1.415 63.720 62.300 0.008 0.000 0.601 32 V CB -0.629 31.199 31.823 0.008 0.000 0.554 32 V HN 0.820 nan 8.190 nan 0.000 0.405 33 E N 3.714 123.922 120.200 0.014 0.000 2.002 33 E HA 0.014 4.364 4.350 0.000 0.000 0.205 33 E C 1.733 178.340 176.600 0.012 0.000 1.020 33 E CA 2.748 59.158 56.400 0.018 0.000 0.856 33 E CB -0.281 29.427 29.700 0.014 0.000 0.788 33 E HN 0.936 nan 8.360 nan 0.000 0.477 34 G N -3.180 105.622 108.800 0.003 0.000 2.310 34 G HA2 0.064 4.024 3.960 0.000 0.000 0.185 34 G HA3 0.064 4.024 3.960 0.000 0.000 0.185 34 G C 1.064 175.960 174.900 -0.006 0.000 1.460 34 G CA 0.502 45.603 45.100 0.001 0.000 0.660 34 G HN 0.215 nan 8.290 nan 0.000 1.081 35 S N -0.299 115.395 115.700 -0.010 0.000 2.648 35 S HA 0.217 4.687 4.470 0.000 0.000 0.270 35 S C 0.210 174.793 174.600 -0.027 0.000 1.080 35 S CA -0.280 57.909 58.200 -0.017 0.000 1.159 35 S CB 0.711 63.903 63.200 -0.014 0.000 1.091 35 S HN 0.503 nan 8.310 nan 0.000 0.605 36 K N 1.934 122.319 120.400 -0.026 0.000 2.376 36 K HA 0.589 4.909 4.320 0.000 0.000 0.257 36 K C -1.282 175.292 176.600 -0.044 0.000 0.939 36 K CA -0.759 55.506 56.287 -0.037 0.000 0.809 36 K CB 1.921 34.406 32.500 -0.025 0.000 1.121 36 K HN -0.116 nan 8.250 nan 0.000 0.425 37 K N 2.519 122.868 120.400 -0.085 0.000 2.090 37 K HA 0.422 4.742 4.320 0.000 0.000 0.250 37 K C -0.201 176.346 176.600 -0.090 0.000 1.004 37 K CA -0.751 55.467 56.287 -0.114 0.000 0.919 37 K CB 1.017 33.364 32.500 -0.255 0.000 1.045 37 K HN 0.891 nan 8.250 nan 0.000 0.471 38 R N -0.481 119.994 120.500 -0.042 0.000 2.979 38 R HA 0.269 4.609 4.340 0.000 0.000 0.286 38 R C -1.942 174.451 176.300 0.155 0.000 0.972 38 R CA -0.999 55.120 56.100 0.032 0.000 0.828 38 R CB -0.012 30.307 30.300 0.033 0.000 1.368 38 R HN 0.204 nan 8.270 nan 0.000 0.511 39 L N 0.947 122.274 121.223 0.173 0.000 2.360 39 L HA 0.519 4.859 4.340 0.000 0.000 0.271 39 L C -0.188 176.770 176.870 0.147 0.000 1.057 39 L CA -0.033 54.932 54.840 0.207 0.000 0.803 39 L CB 1.474 43.645 42.059 0.186 0.000 1.207 39 L HN 0.591 nan 8.230 nan 0.000 0.445 40 Q N 1.085 120.978 119.800 0.155 0.000 2.347 40 Q HA 0.745 5.085 4.340 0.000 0.000 0.271 40 Q C -1.080 175.017 176.000 0.163 0.000 1.064 40 Q CA -0.877 55.014 55.803 0.147 0.000 0.800 40 Q CB 2.260 31.098 28.738 0.166 0.000 1.304 40 Q HN 0.793 nan 8.270 nan 0.000 0.438 41 A N 2.358 125.260 122.820 0.137 0.000 2.346 41 A HA 0.559 4.879 4.320 0.000 0.000 0.252 41 A C -1.005 176.731 177.584 0.253 0.000 1.089 41 A CA 0.151 52.271 52.037 0.138 0.000 0.797 41 A CB 0.269 19.309 19.000 0.068 0.000 1.047 41 A HN 0.655 nan 8.150 nan 0.000 0.494 42 F N -0.124 119.864 119.950 0.064 0.000 3.667 42 F HA 0.230 4.757 4.527 0.000 0.000 0.396 42 F C -0.612 175.233 175.800 0.075 0.000 1.173 42 F CA -0.093 57.971 58.000 0.106 0.000 1.453 42 F CB 1.081 40.216 39.000 0.225 0.000 2.117 42 F HN 0.671 nan 8.300 nan 0.000 0.789 43 E N 3.541 123.769 120.200 0.047 0.000 2.136 43 E HA 0.452 4.802 4.350 0.000 0.000 0.246 43 E C 0.475 177.102 176.600 0.045 0.000 1.017 43 E CA -0.420 56.016 56.400 0.060 0.000 0.883 43 E CB 1.061 30.760 29.700 -0.003 0.000 1.199 43 E HN 0.676 nan 8.360 nan 0.000 0.447 44 G N 1.014 109.934 108.800 0.200 0.000 2.782 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.201 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.201 44 G C -0.470 174.512 174.900 0.136 0.000 1.374 44 G CA -0.287 44.922 45.100 0.181 0.000 1.039 44 G HN 0.238 nan 8.290 nan 0.000 0.576 45 V N -0.468 119.528 119.914 0.137 0.000 2.769 45 V HA 0.385 4.505 4.120 0.000 0.000 0.312 45 V C -0.224 175.942 176.094 0.121 0.000 1.061 45 V CA -0.660 61.691 62.300 0.085 0.000 0.931 45 V CB 2.069 33.911 31.823 0.032 0.000 1.010 45 V HN 0.441 nan 8.190 nan 0.000 0.433 46 V N 5.778 125.752 119.914 0.101 0.000 2.387 46 V HA 0.188 4.308 4.120 0.000 0.000 0.260 46 V C 0.944 177.078 176.094 0.067 0.000 1.054 46 V CA 0.459 62.845 62.300 0.143 0.000 0.967 46 V CB 0.174 32.083 31.823 0.143 0.000 1.036 46 V HN 0.845 nan 8.190 nan 0.000 0.481 47 I N 2.030 122.626 120.570 0.043 0.000 3.971 47 I HA 0.661 4.831 4.170 0.000 0.000 0.303 47 I C 0.918 176.939 176.117 -0.160 0.000 1.233 47 I CA 0.140 61.392 61.300 -0.081 0.000 1.346 47 I CB 0.510 38.436 38.000 -0.123 0.000 1.273 47 I HN 0.471 nan 8.210 nan 0.000 0.448 48 A N 1.673 124.450 122.820 -0.073 0.000 2.343 48 A HA 0.766 5.086 4.320 0.000 0.000 0.316 48 A C -1.248 176.364 177.584 0.047 0.000 1.104 48 A CA -0.371 51.622 52.037 -0.073 0.000 0.768 48 A CB 1.653 20.621 19.000 -0.054 0.000 1.213 48 A HN 0.285 nan 8.150 nan 0.000 0.456 49 I N 2.455 123.044 120.570 0.032 0.000 2.406 49 I HA 0.430 4.600 4.170 0.000 0.000 0.290 49 I C 1.017 177.147 176.117 0.022 0.000 0.999 49 I CA -0.565 60.759 61.300 0.040 0.000 1.124 49 I CB 1.289 39.294 38.000 0.009 0.000 1.289 49 I HN 0.935 nan 8.210 nan 0.000 0.441 50 R N 4.672 125.180 120.500 0.014 0.000 1.072 50 R HA -0.201 4.139 4.340 0.000 0.000 0.065 50 R C -0.001 176.300 176.300 0.002 0.000 0.416 50 R CA 1.230 57.328 56.100 -0.003 0.000 2.099 50 R CB -0.483 29.770 30.300 -0.079 0.000 0.460 50 R HN 0.747 nan 8.270 nan 0.000 0.790 51 N N -0.545 118.151 118.700 -0.005 0.000 3.022 51 N HA -0.102 4.638 4.740 0.000 0.000 0.246 51 N C -1.204 174.334 175.510 0.047 0.000 1.119 51 N CA 0.462 53.520 53.050 0.012 0.000 0.681 51 N CB -0.468 38.021 38.487 0.004 0.000 1.037 51 N HN 0.343 nan 8.380 nan 0.000 0.561 52 R N 0.103 120.651 120.500 0.080 0.000 2.701 52 R HA 0.485 4.825 4.340 0.000 0.000 0.281 52 R C 1.349 177.736 176.300 0.144 0.000 1.367 52 R CA 0.243 56.419 56.100 0.127 0.000 1.510 52 R CB -0.034 30.364 30.300 0.164 0.000 1.306 52 R HN 0.432 nan 8.270 nan 0.000 0.682 53 G N 1.182 110.028 108.800 0.078 0.000 2.629 53 G HA2 -0.419 3.541 3.960 0.000 0.000 0.313 53 G HA3 -0.419 3.541 3.960 0.000 0.000 0.313 53 G C 0.859 175.731 174.900 -0.047 0.000 1.217 53 G CA 0.546 45.647 45.100 0.002 0.000 0.994 53 G HN 0.428 nan 8.290 nan 0.000 0.549 54 L N 1.102 122.126 121.223 -0.332 0.000 2.291 54 L HA 0.200 4.540 4.340 0.000 0.000 0.214 54 L C 2.399 179.170 176.870 -0.165 0.000 1.120 54 L CA 2.398 56.956 54.840 -0.469 0.000 0.799 54 L CB -0.345 41.361 42.059 -0.588 0.000 0.925 54 L HN 0.627 nan 8.230 nan 0.000 0.446 55 H N -1.540 117.583 119.070 0.089 0.000 2.539 55 H HA 0.289 4.845 4.556 -0.000 0.000 0.267 55 H C 0.960 176.337 175.328 0.081 0.000 0.982 55 H CA 0.192 56.285 56.048 0.074 0.000 1.146 55 H CB -0.352 29.429 29.762 0.032 0.000 1.382 55 H HN 0.291 nan 8.280 nan 0.000 0.577 56 S N 0.893 116.706 115.700 0.187 0.000 2.563 56 S HA 0.363 4.833 4.470 0.000 0.000 0.269 56 S C 0.615 175.246 174.600 0.052 0.000 1.364 56 S CA 0.236 58.495 58.200 0.099 0.000 1.010 56 S CB 0.787 64.020 63.200 0.055 0.000 0.877 56 S HN 0.604 nan 8.310 nan 0.000 0.549 57 A N 1.274 124.110 122.820 0.028 0.000 2.572 57 A HA 0.539 4.859 4.320 0.000 0.000 0.303 57 A C -0.796 176.818 177.584 0.050 0.000 1.059 57 A CA -1.009 51.031 52.037 0.006 0.000 0.788 57 A CB 0.300 19.278 19.000 -0.038 0.000 1.282 57 A HN 0.742 nan 8.150 nan 0.000 0.397 58 F N 0.205 120.137 119.950 -0.031 0.000 2.457 58 F HA 0.939 5.466 4.527 -0.000 0.000 0.330 58 F C 0.214 176.080 175.800 0.110 0.000 1.069 58 F CA -0.713 57.301 58.000 0.023 0.000 1.009 58 F CB 1.472 40.502 39.000 0.050 0.000 1.276 58 F HN 0.360 nan 8.300 nan 0.000 0.492 59 T N 1.348 116.028 114.554 0.211 0.000 2.841 59 T HA 0.592 4.942 4.350 0.000 0.000 0.283 59 T C -1.051 173.790 174.700 0.236 0.000 1.000 59 T CA -0.638 61.522 62.100 0.099 0.000 0.977 59 T CB 1.754 70.650 68.868 0.046 0.000 0.979 59 T HN 0.554 nan 8.240 nan 0.000 0.446 60 V N 3.567 123.610 119.914 0.216 0.000 2.357 60 V HA 0.437 4.557 4.120 0.000 0.000 0.281 60 V C 0.132 176.415 176.094 0.315 0.000 1.015 60 V CA -0.900 61.603 62.300 0.338 0.000 0.827 60 V CB 1.184 33.341 31.823 0.556 0.000 1.018 60 V HN 0.734 nan 8.190 nan 0.000 0.432 61 R N 3.945 124.566 120.500 0.203 0.000 2.297 61 R HA 0.434 4.774 4.340 0.000 0.000 0.308 61 R C 0.634 177.007 176.300 0.123 0.000 1.029 61 R CA -0.277 55.910 56.100 0.146 0.000 0.929 61 R CB 1.046 31.385 30.300 0.065 0.000 1.046 61 R HN 0.722 nan 8.270 nan 0.000 0.461 62 K N 4.115 124.566 120.400 0.084 0.000 2.325 62 K HA 0.176 4.496 4.320 0.000 0.000 0.203 62 K C -0.213 176.364 176.600 -0.039 0.000 1.128 62 K CA -0.012 56.266 56.287 -0.015 0.000 0.931 62 K CB 0.511 32.896 32.500 -0.192 0.000 1.125 62 K HN 0.586 nan 8.250 nan 0.000 0.487 63 I N 2.227 122.780 120.570 -0.029 0.000 7.634 63 I HA -0.208 3.962 4.170 0.000 0.000 0.126 63 I C -0.994 175.091 176.117 -0.053 0.000 1.842 63 I CA 0.425 61.708 61.300 -0.030 0.000 2.040 63 I CB -1.643 36.344 38.000 -0.022 0.000 3.684 63 I HN 0.284 nan 8.210 nan 0.000 0.170 64 S N 4.482 120.149 115.700 -0.055 0.000 2.542 64 S HA 0.703 5.173 4.470 0.000 0.000 0.293 64 S C 0.913 175.489 174.600 -0.040 0.000 1.089 64 S CA 0.293 58.453 58.200 -0.066 0.000 0.961 64 S CB 1.998 65.135 63.200 -0.106 0.000 1.062 64 S HN 0.742 nan 8.310 nan 0.000 0.483 65 N N 1.147 119.825 118.700 -0.037 0.000 3.453 65 N HA -0.325 4.415 4.740 0.000 0.000 0.211 65 N C 0.974 176.474 175.510 -0.016 0.000 0.161 65 N CA 1.807 54.843 53.050 -0.024 0.000 3.223 65 N CB -1.477 36.998 38.487 -0.020 0.000 1.140 65 N HN 0.675 nan 8.380 nan 0.000 0.327 66 G N -0.188 108.604 108.800 -0.013 0.000 2.561 66 G HA2 0.199 4.159 3.960 0.000 0.000 0.197 66 G HA3 0.199 4.159 3.960 0.000 0.000 0.197 66 G C 0.008 174.904 174.900 -0.007 0.000 1.250 66 G CA 0.126 45.221 45.100 -0.008 0.000 0.703 66 G HN 0.235 nan 8.290 nan 0.000 0.625 67 E N 0.198 120.395 120.200 -0.005 0.000 2.316 67 E HA 0.552 4.902 4.350 0.000 0.000 0.258 67 E C 0.074 176.673 176.600 -0.003 0.000 0.952 67 E CA -0.585 55.814 56.400 -0.002 0.000 0.818 67 E CB 1.713 31.415 29.700 0.003 0.000 1.260 67 E HN 0.210 nan 8.360 nan 0.000 0.416 68 G N -0.422 108.379 108.800 0.002 0.000 2.606 68 G HA2 0.409 4.369 3.960 0.000 0.000 0.252 68 G HA3 0.409 4.369 3.960 0.000 0.000 0.252 68 G C -0.807 174.106 174.900 0.021 0.000 1.206 68 G CA -0.283 44.821 45.100 0.006 0.000 0.861 68 G HN 0.185 nan 8.290 nan 0.000 0.561 69 V N 0.887 120.824 119.914 0.039 0.000 2.445 69 V HA 0.252 4.372 4.120 0.000 0.000 0.283 69 V C -0.154 176.025 176.094 0.142 0.000 1.014 69 V CA -0.841 61.507 62.300 0.081 0.000 0.852 69 V CB 1.095 32.976 31.823 0.096 0.000 1.021 69 V HN 0.833 nan 8.190 nan 0.000 0.435 70 E N 2.928 123.183 120.200 0.092 0.000 2.392 70 E HA 0.461 4.811 4.350 0.000 0.000 0.264 70 E C 0.026 176.639 176.600 0.022 0.000 1.024 70 E CA -0.135 56.311 56.400 0.077 0.000 0.903 70 E CB 1.105 30.830 29.700 0.042 0.000 0.963 70 E HN 0.549 nan 8.360 nan 0.000 0.432 71 R N 2.323 122.776 120.500 -0.080 0.000 2.518 71 R HA 0.205 4.545 4.340 0.000 0.000 0.296 71 R C -1.472 174.490 176.300 -0.564 0.000 1.080 71 R CA -0.571 55.275 56.100 -0.424 0.000 0.922 71 R CB 0.954 30.753 30.300 -0.835 0.000 1.184 71 R HN 0.377 nan 8.270 nan 0.000 0.445 72 V N 2.211 121.851 119.914 -0.457 0.000 2.372 72 V HA 0.484 4.604 4.120 0.000 0.000 0.261 72 V C -0.345 175.416 176.094 -0.555 0.000 1.055 72 V CA -0.460 61.608 62.300 -0.387 0.000 0.930 72 V CB -0.004 31.698 31.823 -0.202 0.000 1.031 72 V HN 0.435 nan 8.190 nan 0.000 0.479 73 F N 3.115 122.696 119.950 -0.615 0.000 2.396 73 F HA 0.431 4.958 4.527 -0.000 0.000 0.343 73 F C 1.050 176.542 175.800 -0.514 0.000 1.104 73 F CA -0.283 57.316 58.000 -0.668 0.000 1.161 73 F CB 1.195 39.544 39.000 -1.084 0.000 1.146 73 F HN 0.459 nan 8.300 nan 0.000 0.522 74 Q N 2.262 122.002 119.800 -0.100 0.000 2.348 74 Q HA 0.004 4.344 4.340 0.000 0.000 0.251 74 Q C 1.331 177.321 176.000 -0.018 0.000 1.113 74 Q CA 0.145 55.917 55.803 -0.050 0.000 0.902 74 Q CB 0.938 29.668 28.738 -0.013 0.000 1.333 74 Q HN 0.831 nan 8.270 nan 0.000 0.457 75 T N 1.901 116.438 114.554 -0.027 0.000 2.849 75 T HA -0.166 4.184 4.350 0.000 0.000 0.270 75 T C 0.824 175.417 174.700 -0.179 0.000 1.066 75 T CA 1.438 63.537 62.100 -0.000 0.000 1.130 75 T CB 0.102 68.913 68.868 -0.096 0.000 0.864 75 T HN 0.518 nan 8.240 nan 0.000 0.481 76 H N 0.095 119.179 119.070 0.024 0.000 2.652 76 H HA 0.400 4.956 4.556 0.000 0.000 0.274 76 H C 1.112 176.424 175.328 -0.026 0.000 1.021 76 H CA -0.109 55.932 56.048 -0.011 0.000 1.187 76 H CB 0.124 29.862 29.762 -0.041 0.000 1.505 76 H HN 0.286 nan 8.280 nan 0.000 0.530 77 S N 2.566 118.302 115.700 0.059 0.000 2.569 77 S HA 0.006 4.476 4.470 0.000 0.000 0.274 77 S C -0.950 173.617 174.600 -0.054 0.000 1.353 77 S CA -0.897 57.308 58.200 0.008 0.000 1.023 77 S CB 1.110 64.309 63.200 -0.002 0.000 0.876 77 S HN 0.188 nan 8.310 nan 0.000 0.540 78 P HA 0.051 nan 4.420 nan 0.000 0.234 78 P C 1.394 178.374 177.300 -0.533 0.000 1.175 78 P CA 0.721 63.680 63.100 -0.235 0.000 0.801 78 P CB -0.326 31.297 31.700 -0.128 0.000 0.891 79 V N -2.037 117.658 119.914 -0.366 0.000 3.444 79 V HA -0.047 4.073 4.120 0.000 0.000 0.271 79 V C 1.851 177.719 176.094 -0.375 0.000 1.188 79 V CA 0.985 63.034 62.300 -0.418 0.000 1.168 79 V CB -1.445 30.354 31.823 -0.039 0.000 0.810 79 V HN -0.123 nan 8.190 nan 0.000 0.500 80 V N 0.022 119.755 119.914 -0.302 0.000 2.725 80 V HA 0.047 4.167 4.120 0.000 0.000 0.247 80 V C 1.548 177.483 176.094 -0.265 0.000 1.058 80 V CA 1.378 63.553 62.300 -0.209 0.000 1.080 80 V CB -0.728 31.031 31.823 -0.106 0.000 0.713 80 V HN 0.768 nan 8.190 nan 0.000 0.465 81 D N -0.062 120.135 120.400 -0.340 0.000 4.454 81 D HA -0.226 4.414 4.640 0.000 0.000 0.140 81 D C 0.680 176.890 176.300 -0.150 0.000 0.720 81 D CA 1.795 55.615 54.000 -0.299 0.000 1.158 81 D CB -1.216 39.378 40.800 -0.344 0.000 0.598 81 D HN 0.476 nan 8.370 nan 0.000 0.553 82 S N -0.219 115.412 115.700 -0.115 0.000 2.730 82 S HA 0.702 5.172 4.470 0.000 0.000 0.284 82 S C -0.113 174.419 174.600 -0.114 0.000 1.153 82 S CA -0.290 57.859 58.200 -0.085 0.000 0.995 82 S CB 1.975 65.144 63.200 -0.051 0.000 1.058 82 S HN 0.662 nan 8.310 nan 0.000 0.552 83 I N 1.527 122.022 120.570 -0.125 0.000 2.623 83 I HA 0.152 4.322 4.170 0.000 0.000 0.265 83 I C -0.631 175.350 176.117 -0.227 0.000 1.365 83 I CA 0.099 61.284 61.300 -0.191 0.000 1.203 83 I CB 0.477 38.349 38.000 -0.213 0.000 1.522 83 I HN 0.646 nan 8.210 nan 0.000 0.442 84 S N 4.755 120.337 115.700 -0.197 0.000 2.397 84 S HA 0.607 5.077 4.470 0.000 0.000 0.261 84 S C -0.169 174.277 174.600 -0.257 0.000 1.187 84 S CA -0.245 57.844 58.200 -0.184 0.000 1.023 84 S CB 1.619 64.749 63.200 -0.117 0.000 1.103 84 S HN 0.745 nan 8.310 nan 0.000 0.474 85 V N 1.386 121.184 119.914 -0.193 0.000 3.063 85 V HA 0.305 4.425 4.120 0.000 0.000 0.249 85 V C -0.132 175.888 176.094 -0.124 0.000 0.908 85 V CA -0.477 61.701 62.300 -0.203 0.000 0.966 85 V CB 0.908 32.586 31.823 -0.242 0.000 1.015 85 V HN 0.617 nan 8.190 nan 0.000 0.512 86 K N 2.695 123.037 120.400 -0.097 0.000 2.020 86 K HA 0.046 4.366 4.320 0.000 0.000 0.212 86 K C 1.219 177.787 176.600 -0.053 0.000 1.050 86 K CA 1.960 58.209 56.287 -0.063 0.000 0.929 86 K CB -0.059 32.413 32.500 -0.047 0.000 0.714 86 K HN 0.736 nan 8.250 nan 0.000 0.443 87 R N -0.711 119.759 120.500 -0.052 0.000 3.018 87 R HA 0.441 4.781 4.340 0.000 0.000 0.243 87 R C -0.952 175.322 176.300 -0.043 0.000 1.315 87 R CA -0.798 55.278 56.100 -0.039 0.000 1.039 87 R CB 1.282 31.565 30.300 -0.027 0.000 1.315 87 R HN -0.085 nan 8.270 nan 0.000 0.492 88 R N -0.538 119.944 120.500 -0.030 0.000 2.599 88 R HA 0.423 4.763 4.340 0.000 0.000 0.295 88 R C -0.760 175.532 176.300 -0.012 0.000 0.963 88 R CA -0.794 55.291 56.100 -0.025 0.000 0.883 88 R CB 2.214 32.500 30.300 -0.023 0.000 1.171 88 R HN 0.750 nan 8.270 nan 0.000 0.450 89 G N 0.290 109.087 108.800 -0.006 0.000 2.420 89 G HA2 0.559 4.519 3.960 0.000 0.000 0.331 89 G HA3 0.559 4.519 3.960 0.000 0.000 0.331 89 G C -0.948 173.960 174.900 0.014 0.000 1.168 89 G CA -0.551 44.553 45.100 0.006 0.000 0.936 89 G HN 0.582 nan 8.290 nan 0.000 0.479 90 A N 2.102 124.935 122.820 0.021 0.000 2.801 90 A HA 0.539 4.859 4.320 0.000 0.000 0.344 90 A C 0.794 178.404 177.584 0.042 0.000 1.322 90 A CA -0.502 51.551 52.037 0.026 0.000 0.913 90 A CB 0.406 19.418 19.000 0.020 0.000 1.140 90 A HN 0.618 nan 8.150 nan 0.000 0.487 91 V N 1.515 121.460 119.914 0.052 0.000 2.492 91 V HA 0.134 4.254 4.120 0.000 0.000 0.241 91 V C 1.343 177.480 176.094 0.071 0.000 1.041 91 V CA 0.762 63.113 62.300 0.086 0.000 1.057 91 V CB -0.879 31.005 31.823 0.102 0.000 0.711 91 V HN 1.013 nan 8.190 nan 0.000 0.468 92 R N 1.276 121.805 120.500 0.049 0.000 2.994 92 R HA -0.235 4.105 4.340 0.000 0.000 0.267 92 R C -0.553 175.769 176.300 0.037 0.000 0.914 92 R CA 0.896 57.016 56.100 0.033 0.000 0.668 92 R CB -1.033 29.279 30.300 0.020 0.000 1.524 92 R HN 0.568 nan 8.270 nan 0.000 0.478 93 K N 1.010 121.441 120.400 0.051 0.000 2.688 93 K HA 0.393 4.713 4.320 0.000 0.000 0.270 93 K C 0.071 176.709 176.600 0.063 0.000 1.013 93 K CA 0.114 56.438 56.287 0.060 0.000 0.924 93 K CB 0.546 33.102 32.500 0.093 0.000 1.378 93 K HN 0.185 nan 8.250 nan 0.000 0.402 94 A N 3.211 126.064 122.820 0.055 0.000 1.830 94 A HA -0.000 4.320 4.320 0.000 0.000 0.214 94 A C 0.044 177.644 177.584 0.026 0.000 1.218 94 A CA 1.264 53.328 52.037 0.045 0.000 0.628 94 A CB -0.451 18.581 19.000 0.053 0.000 0.860 94 A HN 0.538 nan 8.150 nan 0.000 0.454 95 K N -0.498 119.921 120.400 0.032 0.000 2.110 95 K HA 0.489 4.809 4.320 0.000 0.000 0.263 95 K C -1.231 175.315 176.600 -0.091 0.000 0.975 95 K CA -0.560 55.662 56.287 -0.108 0.000 0.895 95 K CB 1.454 33.903 32.500 -0.084 0.000 1.060 95 K HN 0.174 nan 8.250 nan 0.000 0.448 96 L N 3.092 124.150 121.223 -0.275 0.000 3.084 96 L HA 0.213 4.553 4.340 0.000 0.000 0.238 96 L C 0.643 177.350 176.870 -0.270 0.000 1.327 96 L CA 0.191 54.919 54.840 -0.186 0.000 1.094 96 L CB -0.780 41.158 42.059 -0.202 0.000 1.477 96 L HN 0.611 nan 8.230 nan 0.000 0.514 97 Y N -1.631 118.694 120.300 0.042 0.000 2.457 97 Y HA -0.245 4.305 4.550 -0.000 0.000 0.292 97 Y C 2.041 177.952 175.900 0.018 0.000 1.125 97 Y CA 0.839 58.952 58.100 0.022 0.000 1.254 97 Y CB -0.327 38.169 38.460 0.060 0.000 1.012 97 Y HN 0.514 nan 8.280 nan 0.000 0.555 98 Y N -1.754 118.633 120.300 0.145 0.000 2.574 98 Y HA -0.057 4.493 4.550 -0.000 0.000 0.294 98 Y C 1.399 177.340 175.900 0.068 0.000 1.142 98 Y CA 0.613 58.769 58.100 0.093 0.000 1.314 98 Y CB -1.037 37.463 38.460 0.067 0.000 0.991 98 Y HN 0.085 nan 8.280 nan 0.000 0.555 99 L N 0.489 121.431 121.223 -0.469 0.000 2.492 99 L HA 0.056 4.396 4.340 0.000 0.000 0.223 99 L C 1.895 178.698 176.870 -0.112 0.000 1.132 99 L CA 0.429 55.053 54.840 -0.360 0.000 0.850 99 L CB -0.274 41.516 42.059 -0.450 0.000 0.966 99 L HN 0.205 nan 8.230 nan 0.000 0.454 100 R N 0.973 121.451 120.500 -0.037 0.000 2.339 100 R HA -0.046 4.294 4.340 0.000 0.000 0.199 100 R C -0.477 175.836 176.300 0.021 0.000 1.018 100 R CA 0.501 56.608 56.100 0.012 0.000 1.036 100 R CB -0.173 30.162 30.300 0.058 0.000 0.899 100 R HN 0.336 nan 8.270 nan 0.000 0.473 101 E N -0.107 120.106 120.200 0.023 0.000 2.908 101 E HA 0.276 4.626 4.350 0.000 0.000 0.291 101 E C -0.196 176.425 176.600 0.034 0.000 1.154 101 E CA -0.358 56.061 56.400 0.031 0.000 0.784 101 E CB 0.926 30.653 29.700 0.045 0.000 1.500 101 E HN -0.141 nan 8.360 nan 0.000 0.382 102 R N 0.290 120.802 120.500 0.020 0.000 4.494 102 R HA 0.511 4.851 4.340 0.000 0.000 0.124 102 R C -0.434 175.877 176.300 0.019 0.000 1.588 102 R CA 0.661 56.775 56.100 0.024 0.000 1.083 102 R CB -0.261 30.047 30.300 0.014 0.000 1.313 102 R HN 0.447 nan 8.270 nan 0.000 0.426 103 T N -0.046 114.514 114.554 0.009 0.000 0.541 103 T HA -0.070 4.280 4.350 0.000 0.000 0.774 103 T C 0.327 175.033 174.700 0.009 0.000 0.992 103 T CA 0.114 62.219 62.100 0.007 0.000 4.077 103 T CB -0.738 68.135 68.868 0.009 0.000 2.303 103 T HN 0.652 nan 8.240 nan 0.000 0.398 104 G N 1.033 109.836 108.800 0.006 0.000 2.349 104 G HA2 0.261 4.221 3.960 0.000 0.000 0.232 104 G HA3 0.261 4.221 3.960 0.000 0.000 0.232 104 G C 0.787 175.694 174.900 0.012 0.000 1.240 104 G CA 0.574 45.677 45.100 0.006 0.000 0.870 104 G HN 1.180 nan 8.290 nan 0.000 0.528 105 K N -0.485 119.923 120.400 0.014 0.000 3.553 105 K HA -0.247 4.073 4.320 0.000 0.000 0.303 105 K C 1.345 177.961 176.600 0.026 0.000 1.327 105 K CA 1.928 58.225 56.287 0.017 0.000 0.983 105 K CB -1.969 30.539 32.500 0.014 0.000 1.275 105 K HN 1.115 nan 8.250 nan 0.000 0.453 106 A N -0.529 122.308 122.820 0.029 0.000 1.975 106 A HA 0.584 4.904 4.320 0.000 0.000 0.197 106 A C 2.079 179.698 177.584 0.058 0.000 1.537 106 A CA 1.109 53.172 52.037 0.044 0.000 0.972 106 A CB -0.230 18.794 19.000 0.040 0.000 1.019 106 A HN 0.300 nan 8.150 nan 0.000 0.488 107 A N 0.598 123.439 122.820 0.035 0.000 1.821 107 A HA 0.070 4.390 4.320 0.000 0.000 0.215 107 A C 1.154 178.761 177.584 0.038 0.000 1.214 107 A CA 0.856 52.906 52.037 0.022 0.000 0.608 107 A CB -0.721 18.274 19.000 -0.009 0.000 0.862 107 A HN 0.463 nan 8.150 nan 0.000 0.448 108 R N 0.009 120.523 120.500 0.024 0.000 2.782 108 R HA -0.185 4.155 4.340 0.000 0.000 0.185 108 R C 0.517 176.844 176.300 0.045 0.000 0.703 108 R CA 0.344 56.460 56.100 0.027 0.000 0.719 108 R CB -0.957 29.358 30.300 0.025 0.000 1.840 108 R HN 0.642 nan 8.270 nan 0.000 0.484 109 I N 1.351 121.945 120.570 0.040 0.000 2.138 109 I HA -0.153 4.017 4.170 0.000 0.000 0.225 109 I C 1.106 177.253 176.117 0.049 0.000 1.057 109 I CA 1.213 62.551 61.300 0.063 0.000 1.343 109 I CB -0.139 37.892 38.000 0.050 0.000 1.118 109 I HN 0.505 nan 8.210 nan 0.000 0.395 110 K N -0.572 119.848 120.400 0.033 0.000 2.597 110 K HA 0.317 4.637 4.320 0.000 0.000 0.278 110 K C -1.513 175.095 176.600 0.013 0.000 0.984 110 K CA -0.684 55.617 56.287 0.023 0.000 0.775 110 K CB 1.410 33.925 32.500 0.025 0.000 1.465 110 K HN 0.022 nan 8.250 nan 0.000 0.351 111 E N 1.313 121.518 120.200 0.009 0.000 2.518 111 E HA 0.277 4.627 4.350 0.000 0.000 0.240 111 E C -0.203 176.398 176.600 0.002 0.000 0.996 111 E CA -0.328 56.073 56.400 0.003 0.000 0.768 111 E CB 1.606 31.307 29.700 0.001 0.000 1.329 111 E HN 0.410 nan 8.360 nan 0.000 0.408 112 R N 2.470 122.972 120.500 0.002 0.000 2.277 112 R HA 0.153 4.493 4.340 0.000 0.000 0.199 112 R C -0.008 176.292 176.300 -0.001 0.000 1.020 112 R CA 0.812 56.913 56.100 0.003 0.000 0.911 112 R CB -0.128 30.174 30.300 0.003 0.000 0.725 112 R HN 0.594 nan 8.270 nan 0.000 0.483 113 L N 0.389 121.610 121.223 -0.004 0.000 0.762 113 L HA -0.209 4.131 4.340 0.000 0.000 0.363 113 L C -1.750 175.119 176.870 -0.002 0.000 1.004 113 L CA 0.037 54.875 54.840 -0.005 0.000 1.223 113 L CB -0.037 42.019 42.059 -0.005 0.000 0.295 113 L HN 0.745 nan 8.230 nan 0.000 0.182 114 N N 0.000 118.698 118.700 -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 53.049 53.050 -0.002 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667