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 2z4l_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 0.004 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 1.614 120.315 118.700 0.002 0.000 2.220 2 N HA 0.114 4.854 4.740 0.000 0.000 0.182 2 N C 1.871 177.378 175.510 -0.004 0.000 1.023 2 N CA 1.668 54.717 53.050 -0.002 0.000 0.856 2 N CB -0.363 38.124 38.487 -0.001 0.000 0.997 2 N HN 0.521 nan 8.380 nan 0.000 0.429 3 I N 0.975 121.544 120.570 -0.002 0.000 2.179 3 I HA -0.112 4.058 4.170 0.000 0.000 0.242 3 I C 0.808 176.922 176.117 -0.005 0.000 1.088 3 I CA 0.912 62.211 61.300 -0.003 0.000 1.357 3 I CB -0.526 37.474 38.000 -0.000 0.000 1.051 3 I HN 0.107 nan 8.210 nan 0.000 0.409 4 I N 0.285 120.855 120.570 -0.000 0.000 3.233 4 I HA -0.030 4.140 4.170 0.000 0.000 0.231 4 I C 1.852 177.962 176.117 -0.012 0.000 1.255 4 I CA -0.016 61.284 61.300 -0.001 0.000 0.809 4 I CB -0.073 37.935 38.000 0.014 0.000 1.688 4 I HN 0.226 nan 8.210 nan 0.000 0.910 5 K N 0.539 120.926 120.400 -0.022 0.000 9.641 5 K HA -0.336 3.984 4.320 0.000 0.000 0.509 5 K C 1.624 178.195 176.600 -0.048 0.000 0.371 5 K CA 2.495 58.759 56.287 -0.038 0.000 1.955 5 K CB -1.412 31.075 32.500 -0.022 0.000 0.718 5 K HN 0.843 nan 8.250 nan 0.000 1.078 6 Q N 1.036 120.815 119.800 -0.034 0.000 2.046 6 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 6 Q C 2.198 178.174 176.000 -0.041 0.000 0.975 6 Q CA 1.972 57.753 55.803 -0.036 0.000 0.836 6 Q CB -0.264 28.459 28.738 -0.025 0.000 0.896 6 Q HN 0.481 nan 8.270 nan 0.000 0.428 7 L N 1.322 122.525 121.223 -0.033 0.000 2.275 7 L HA -0.054 4.286 4.340 0.000 0.000 0.215 7 L C 1.962 178.804 176.870 -0.046 0.000 1.119 7 L CA 1.663 56.485 54.840 -0.031 0.000 0.790 7 L CB -0.348 41.701 42.059 -0.016 0.000 0.919 7 L HN 0.226 nan 8.230 nan 0.000 0.443 8 E N -0.699 119.464 120.200 -0.063 0.000 2.014 8 E HA -0.224 4.126 4.350 0.000 0.000 0.190 8 E C 2.007 178.523 176.600 -0.140 0.000 0.980 8 E CA 1.026 57.363 56.400 -0.104 0.000 0.807 8 E CB -0.142 29.479 29.700 -0.132 0.000 0.770 8 E HN 0.744 nan 8.360 nan 0.000 0.451 9 Q N 0.697 120.420 119.800 -0.128 0.000 2.443 9 Q HA -0.199 4.141 4.340 0.000 0.000 0.213 9 Q C 1.629 177.556 176.000 -0.121 0.000 0.982 9 Q CA 1.261 56.980 55.803 -0.141 0.000 0.894 9 Q CB -0.182 28.497 28.738 -0.099 0.000 0.947 9 Q HN 0.265 nan 8.270 nan 0.000 0.480 10 E N 0.801 120.945 120.200 -0.093 0.000 2.333 10 E HA -0.176 4.174 4.350 0.000 0.000 0.198 10 E C 1.403 177.954 176.600 -0.080 0.000 1.007 10 E CA 1.017 57.374 56.400 -0.071 0.000 0.845 10 E CB 0.223 29.892 29.700 -0.050 0.000 0.766 10 E HN 0.599 nan 8.360 nan 0.000 0.507 11 Q N -0.863 118.871 119.800 -0.111 0.000 2.316 11 Q HA 0.189 4.529 4.340 0.000 0.000 0.235 11 Q C 0.248 176.138 176.000 -0.183 0.000 0.863 11 Q CA -0.337 55.398 55.803 -0.113 0.000 0.939 11 Q CB 0.572 29.257 28.738 -0.089 0.000 1.108 11 Q HN 0.215 nan 8.270 nan 0.000 0.522 12 M N 2.527 121.955 119.600 -0.286 0.000 2.246 12 M HA -0.041 4.439 4.480 0.000 0.000 0.327 12 M C 0.200 176.340 176.300 -0.268 0.000 1.090 12 M CA 0.938 55.932 55.300 -0.510 0.000 1.087 12 M CB 0.292 32.613 32.600 -0.464 0.000 1.587 12 M HN -0.037 nan 8.290 nan 0.000 0.444 13 K N 2.084 122.378 120.400 -0.176 0.000 2.221 13 K HA 0.414 4.734 4.320 0.000 0.000 0.243 13 K C -0.762 175.868 176.600 0.050 0.000 0.968 13 K CA -0.849 55.445 56.287 0.011 0.000 0.846 13 K CB 1.535 34.091 32.500 0.095 0.000 1.141 13 K HN 0.515 nan 8.250 nan 0.000 0.434 14 Q N 0.483 120.291 119.800 0.014 0.000 2.159 14 Q HA 0.053 4.393 4.340 0.000 0.000 0.217 14 Q C -0.220 175.776 176.000 -0.007 0.000 0.818 14 Q CA 0.137 55.945 55.803 0.008 0.000 1.008 14 Q CB 0.644 29.377 28.738 -0.008 0.000 1.148 14 Q HN 0.820 nan 8.270 nan 0.000 0.491 15 D N -0.487 119.906 120.400 -0.011 0.000 2.349 15 D HA -0.046 4.594 4.640 0.000 0.000 0.224 15 D C -0.079 176.187 176.300 -0.056 0.000 1.029 15 D CA 0.054 54.035 54.000 -0.032 0.000 0.879 15 D CB 0.601 41.379 40.800 -0.036 0.000 0.906 15 D HN 0.097 nan 8.370 nan 0.000 0.528 16 V N 0.338 120.214 119.914 -0.064 0.000 2.405 16 V HA 0.436 4.556 4.120 0.000 0.000 0.264 16 V C -1.607 174.401 176.094 -0.143 0.000 1.048 16 V CA -1.343 60.877 62.300 -0.132 0.000 0.966 16 V CB 0.109 31.841 31.823 -0.151 0.000 1.015 16 V HN 0.015 nan 8.190 nan 0.000 0.477 17 P HA 0.270 nan 4.420 nan 0.000 0.307 17 P C 0.361 177.572 177.300 -0.148 0.000 1.306 17 P CA -0.359 62.669 63.100 -0.121 0.000 0.742 17 P CB 0.802 32.454 31.700 -0.081 0.000 1.349 18 S N -1.489 114.181 115.700 -0.050 0.000 2.572 18 S HA 0.257 4.727 4.470 0.000 0.000 0.267 18 S C -0.405 174.271 174.600 0.128 0.000 1.361 18 S CA -0.067 58.145 58.200 0.019 0.000 1.009 18 S CB -0.655 62.572 63.200 0.044 0.000 0.888 18 S HN 0.366 nan 8.310 nan 0.000 0.553 19 F N 0.596 120.513 119.950 -0.055 0.000 2.869 19 F HA 0.703 5.230 4.527 0.000 0.000 0.325 19 F C -0.207 175.550 175.800 -0.071 0.000 1.184 19 F CA -1.438 56.509 58.000 -0.090 0.000 0.951 19 F CB 1.849 40.769 39.000 -0.133 0.000 1.421 19 F HN 0.569 nan 8.300 nan 0.000 0.501 20 R N 0.750 121.189 120.500 -0.102 0.000 3.197 20 R HA 0.170 4.510 4.340 0.000 0.000 0.261 20 R C -2.647 173.497 176.300 -0.261 0.000 1.015 20 R CA -0.807 55.217 56.100 -0.127 0.000 0.949 20 R CB 1.319 31.578 30.300 -0.068 0.000 1.256 20 R HN 0.133 nan 8.270 nan 0.000 0.514 21 P HA 0.097 nan 4.420 nan 0.000 0.242 21 P C 0.287 177.498 177.300 -0.148 0.000 1.197 21 P CA 1.061 64.055 63.100 -0.176 0.000 0.765 21 P CB 0.442 32.076 31.700 -0.109 0.000 0.936 22 G N -1.136 107.583 108.800 -0.136 0.000 2.759 22 G HA2 0.034 3.994 3.960 0.000 0.000 0.208 22 G HA3 0.034 3.994 3.960 0.000 0.000 0.208 22 G C 0.195 175.031 174.900 -0.107 0.000 1.076 22 G CA -0.072 44.971 45.100 -0.095 0.000 0.789 22 G HN 0.123 nan 8.290 nan 0.000 0.546 23 D N 0.677 120.989 120.400 -0.146 0.000 2.383 23 D HA 0.161 4.801 4.640 0.000 0.000 0.233 23 D C 1.442 177.673 176.300 -0.116 0.000 1.233 23 D CA 0.584 54.510 54.000 -0.123 0.000 0.881 23 D CB 1.029 41.739 40.800 -0.150 0.000 1.212 23 D HN 0.023 nan 8.370 nan 0.000 0.467 24 T N -0.691 113.831 114.554 -0.053 0.000 2.904 24 T HA 0.170 4.520 4.350 0.000 0.000 0.243 24 T C 0.630 175.339 174.700 0.015 0.000 1.024 24 T CA 0.728 62.815 62.100 -0.021 0.000 1.158 24 T CB -0.191 68.676 68.868 -0.001 0.000 0.867 24 T HN 0.640 nan 8.240 nan 0.000 0.429 25 V N 0.599 120.544 119.914 0.051 0.000 3.692 25 V HA -0.200 3.920 4.120 0.000 0.000 0.526 25 V C -0.649 175.526 176.094 0.135 0.000 0.682 25 V CA 0.098 62.473 62.300 0.124 0.000 2.085 25 V CB -0.250 31.691 31.823 0.196 0.000 2.493 25 V HN 0.702 nan 8.190 nan 0.000 0.516 26 E N 2.294 122.583 120.200 0.148 0.000 3.132 26 E HA 0.575 4.925 4.350 0.000 0.000 0.241 26 E C -0.487 176.199 176.600 0.142 0.000 1.196 26 E CA -0.564 55.919 56.400 0.139 0.000 0.869 26 E CB 1.481 31.234 29.700 0.087 0.000 1.387 26 E HN 1.049 nan 8.360 nan 0.000 0.393 27 V N 3.269 123.297 119.914 0.190 0.000 2.673 27 V HA 0.008 4.128 4.120 0.000 0.000 0.303 27 V C 0.206 176.315 176.094 0.025 0.000 1.046 27 V CA 0.619 62.938 62.300 0.031 0.000 1.126 27 V CB 0.696 32.372 31.823 -0.245 0.000 0.934 27 V HN 0.493 nan 8.190 nan 0.000 0.487 28 K N 4.010 124.378 120.400 -0.055 0.000 2.575 28 K HA 0.532 4.852 4.320 0.000 0.000 0.236 28 K C -0.675 175.900 176.600 -0.042 0.000 0.976 28 K CA -0.435 55.855 56.287 0.005 0.000 0.985 28 K CB 1.778 34.298 32.500 0.033 0.000 1.198 28 K HN 0.617 nan 8.250 nan 0.000 0.464 29 V N -1.280 118.629 119.914 -0.008 0.000 3.096 29 V HA 0.565 4.685 4.120 0.000 0.000 0.319 29 V C 0.186 176.396 176.094 0.194 0.000 1.082 29 V CA -1.046 61.251 62.300 -0.006 0.000 1.022 29 V CB 0.822 32.637 31.823 -0.014 0.000 1.103 29 V HN 0.503 nan 8.190 nan 0.000 0.455 30 W N 0.257 121.554 121.300 -0.005 0.000 1.902 30 W HA 0.569 5.229 4.660 -0.000 0.000 0.360 30 W C 1.245 177.778 176.519 0.023 0.000 1.414 30 W CA 0.335 57.684 57.345 0.007 0.000 1.457 30 W CB 0.697 30.157 29.460 0.001 0.000 1.279 30 W HN 0.495 nan 8.180 nan 0.000 0.665 31 V N -0.588 119.460 119.914 0.224 0.000 3.151 31 V HA 0.022 4.142 4.120 0.000 0.000 0.235 31 V C 1.095 177.229 176.094 0.066 0.000 1.501 31 V CA 1.191 63.566 62.300 0.125 0.000 1.211 31 V CB -0.182 31.694 31.823 0.089 0.000 1.049 31 V HN 0.503 nan 8.190 nan 0.000 0.455 32 V N -0.734 119.177 119.914 -0.005 0.000 0.542 32 V HA -0.381 3.739 4.120 0.000 0.000 0.092 32 V C 1.109 177.184 176.094 -0.032 0.000 2.107 32 V CA 2.803 65.077 62.300 -0.043 0.000 3.514 32 V CB -1.567 30.257 31.823 0.002 0.000 0.805 32 V HN 0.912 nan 8.190 nan 0.000 0.840 33 E N -1.499 118.700 120.200 -0.002 0.000 3.295 33 E HA -0.219 4.131 4.350 0.000 0.000 0.276 33 E C 0.834 177.429 176.600 -0.008 0.000 1.444 33 E CA 2.479 58.878 56.400 -0.000 0.000 1.960 33 E CB -1.743 27.953 29.700 -0.006 0.000 1.995 33 E HN 1.116 nan 8.360 nan 0.000 0.507 34 G N -1.462 107.332 108.800 -0.011 0.000 2.648 34 G HA2 0.061 4.021 3.960 0.000 0.000 0.217 34 G HA3 0.061 4.021 3.960 0.000 0.000 0.217 34 G C 0.966 175.853 174.900 -0.022 0.000 1.386 34 G CA 0.866 45.959 45.100 -0.012 0.000 0.920 34 G HN 0.340 nan 8.290 nan 0.000 0.540 35 S N 0.617 116.302 115.700 -0.026 0.000 2.572 35 S HA 0.298 4.768 4.470 0.000 0.000 0.228 35 S C 0.738 175.309 174.600 -0.048 0.000 0.963 35 S CA -0.267 57.913 58.200 -0.034 0.000 0.939 35 S CB 0.274 63.458 63.200 -0.027 0.000 0.804 35 S HN 0.133 nan 8.310 nan 0.000 0.480 36 K N 2.319 122.689 120.400 -0.050 0.000 2.760 36 K HA 0.386 4.706 4.320 0.000 0.000 0.285 36 K C 0.915 177.450 176.600 -0.109 0.000 1.016 36 K CA -0.325 55.922 56.287 -0.067 0.000 1.087 36 K CB 0.222 32.694 32.500 -0.047 0.000 1.427 36 K HN 0.198 nan 8.250 nan 0.000 0.524 37 K N -0.717 119.600 120.400 -0.138 0.000 2.564 37 K HA 0.100 4.420 4.320 0.000 0.000 0.177 37 K C -0.229 176.227 176.600 -0.239 0.000 1.518 37 K CA -0.279 55.857 56.287 -0.251 0.000 1.076 37 K CB 0.071 32.365 32.500 -0.343 0.000 1.335 37 K HN 0.403 nan 8.250 nan 0.000 0.571 38 R N 1.050 121.483 120.500 -0.111 0.000 2.777 38 R HA 0.040 4.380 4.340 0.000 0.000 0.268 38 R C -0.508 175.801 176.300 0.014 0.000 0.979 38 R CA -0.135 55.940 56.100 -0.042 0.000 1.117 38 R CB -0.050 30.247 30.300 -0.004 0.000 0.985 38 R HN -0.065 nan 8.270 nan 0.000 0.442 39 L N 1.251 122.521 121.223 0.079 0.000 2.294 39 L HA 0.227 4.567 4.340 0.000 0.000 0.283 39 L C 0.130 177.080 176.870 0.132 0.000 1.015 39 L CA 0.057 54.999 54.840 0.170 0.000 0.831 39 L CB 1.356 43.538 42.059 0.205 0.000 1.217 39 L HN 0.560 nan 8.230 nan 0.000 0.420 40 Q N 2.234 122.123 119.800 0.149 0.000 2.288 40 Q HA 0.698 5.038 4.340 0.000 0.000 0.254 40 Q C -0.480 175.620 176.000 0.165 0.000 0.932 40 Q CA -0.503 55.388 55.803 0.146 0.000 0.902 40 Q CB 1.390 30.227 28.738 0.165 0.000 1.203 40 Q HN 0.764 nan 8.270 nan 0.000 0.415 41 A N 3.613 126.525 122.820 0.154 0.000 2.293 41 A HA 0.562 4.882 4.320 0.000 0.000 0.302 41 A C -1.259 176.484 177.584 0.265 0.000 1.119 41 A CA -0.398 51.738 52.037 0.165 0.000 0.823 41 A CB 0.469 19.530 19.000 0.103 0.000 1.097 41 A HN 0.787 nan 8.150 nan 0.000 0.491 42 F N 0.957 120.975 119.950 0.113 0.000 2.971 42 F HA 0.244 4.771 4.527 0.000 0.000 0.373 42 F C 0.126 176.022 175.800 0.160 0.000 1.288 42 F CA -0.237 57.865 58.000 0.169 0.000 1.204 42 F CB 0.861 40.052 39.000 0.318 0.000 1.852 42 F HN 0.633 nan 8.300 nan 0.000 0.624 43 E N 2.929 123.135 120.200 0.010 0.000 2.104 43 E HA 0.412 4.762 4.350 0.000 0.000 0.278 43 E C -0.006 176.571 176.600 -0.038 0.000 1.127 43 E CA 0.262 56.679 56.400 0.028 0.000 0.897 43 E CB 0.904 30.600 29.700 -0.007 0.000 1.043 43 E HN 0.818 nan 8.360 nan 0.000 0.410 44 G N 2.075 110.936 108.800 0.101 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 -1.060 173.881 174.900 0.067 0.000 1.172 44 G CA -0.294 44.858 45.100 0.086 0.000 0.844 44 G HN 0.304 nan 8.290 nan 0.000 0.619 45 V N 1.337 121.289 119.914 0.065 0.000 2.559 45 V HA 0.318 4.438 4.120 0.000 0.000 0.289 45 V C 0.125 176.201 176.094 -0.031 0.000 1.036 45 V CA -0.759 61.537 62.300 -0.006 0.000 0.887 45 V CB 1.201 33.007 31.823 -0.028 0.000 1.022 45 V HN 0.963 nan 8.190 nan 0.000 0.442 46 V N 4.439 124.284 119.914 -0.114 0.000 2.644 46 V HA 0.192 4.312 4.120 0.000 0.000 0.305 46 V C 1.081 177.097 176.094 -0.129 0.000 1.053 46 V CA 0.968 63.161 62.300 -0.177 0.000 1.186 46 V CB -0.020 31.534 31.823 -0.448 0.000 0.895 46 V HN 0.915 nan 8.190 nan 0.000 0.490 47 I N 1.006 121.534 120.570 -0.070 0.000 4.433 47 I HA 0.756 4.926 4.170 0.000 0.000 0.322 47 I C 0.901 176.975 176.117 -0.071 0.000 1.284 47 I CA 0.432 61.699 61.300 -0.054 0.000 1.269 47 I CB 0.409 38.420 38.000 0.019 0.000 1.219 47 I HN 0.754 nan 8.210 nan 0.000 0.436 48 A N 1.330 124.135 122.820 -0.026 0.000 2.470 48 A HA 0.908 5.228 4.320 0.000 0.000 0.271 48 A C -1.002 176.564 177.584 -0.030 0.000 1.269 48 A CA -0.691 51.331 52.037 -0.025 0.000 0.828 48 A CB 2.013 21.088 19.000 0.125 0.000 1.374 48 A HN 0.268 nan 8.150 nan 0.000 0.454 49 I N -1.160 119.420 120.570 0.016 0.000 2.800 49 I HA 0.285 4.455 4.170 0.000 0.000 0.294 49 I C 0.770 176.949 176.117 0.104 0.000 1.538 49 I CA -0.837 60.488 61.300 0.043 0.000 1.010 49 I CB 1.824 39.816 38.000 -0.014 0.000 1.381 49 I HN 1.030 nan 8.210 nan 0.000 0.462 50 R N 4.037 124.638 120.500 0.169 0.000 1.536 50 R HA 0.124 4.464 4.340 0.000 0.000 0.105 50 R C -0.117 176.259 176.300 0.126 0.000 0.562 50 R CA 0.774 56.978 56.100 0.173 0.000 1.837 50 R CB -0.443 29.991 30.300 0.224 0.000 0.508 50 R HN 0.682 nan 8.270 nan 0.000 0.728 51 N N 0.502 119.276 118.700 0.123 0.000 2.791 51 N HA -0.096 4.644 4.740 0.000 0.000 0.250 51 N C -1.042 174.523 175.510 0.093 0.000 1.082 51 N CA 0.620 53.727 53.050 0.096 0.000 0.680 51 N CB -0.372 38.160 38.487 0.075 0.000 0.918 51 N HN 0.483 nan 8.380 nan 0.000 0.555 52 R N -0.474 120.091 120.500 0.108 0.000 2.521 52 R HA 0.352 4.692 4.340 0.000 0.000 0.436 52 R C 1.256 177.601 176.300 0.075 0.000 0.917 52 R CA 0.303 56.469 56.100 0.110 0.000 1.080 52 R CB -0.026 30.371 30.300 0.160 0.000 1.530 52 R HN 0.519 nan 8.270 nan 0.000 0.596 53 G N 1.394 110.234 108.800 0.067 0.000 2.574 53 G HA2 -0.431 3.529 3.960 0.000 0.000 0.286 53 G HA3 -0.431 3.529 3.960 0.000 0.000 0.286 53 G C 0.990 175.931 174.900 0.068 0.000 1.212 53 G CA 0.396 45.514 45.100 0.030 0.000 0.979 53 G HN 0.322 nan 8.290 nan 0.000 0.557 54 L N 1.331 122.463 121.223 -0.151 0.000 2.054 54 L HA -0.079 4.261 4.340 0.000 0.000 0.220 54 L C 1.634 178.570 176.870 0.110 0.000 1.081 54 L CA 2.771 57.529 54.840 -0.136 0.000 0.780 54 L CB -1.027 40.802 42.059 -0.383 0.000 0.893 54 L HN 0.673 nan 8.230 nan 0.000 0.438 55 H N 0.674 119.831 119.070 0.144 0.000 2.800 55 H HA 0.567 5.123 4.556 -0.000 0.000 0.291 55 H C -0.229 175.167 175.328 0.112 0.000 1.076 55 H CA -0.052 56.059 56.048 0.106 0.000 1.452 55 H CB 0.491 30.294 29.762 0.067 0.000 1.461 55 H HN 0.240 nan 8.280 nan 0.000 0.488 56 S N 1.141 116.956 115.700 0.190 0.000 2.543 56 S HA 0.632 5.102 4.470 0.000 0.000 0.273 56 S C -0.518 174.167 174.600 0.140 0.000 1.152 56 S CA -0.597 57.689 58.200 0.144 0.000 0.910 56 S CB 2.133 65.378 63.200 0.076 0.000 1.105 56 S HN 0.873 nan 8.310 nan 0.000 0.465 57 A N 1.642 124.589 122.820 0.212 0.000 2.347 57 A HA 0.977 5.297 4.320 0.000 0.000 0.301 57 A C -0.518 177.403 177.584 0.562 0.000 1.163 57 A CA -0.566 51.622 52.037 0.251 0.000 0.860 57 A CB 0.700 19.798 19.000 0.162 0.000 1.367 57 A HN 0.769 nan 8.150 nan 0.000 0.461 58 F N -0.858 119.189 119.950 0.161 0.000 2.423 58 F HA 0.171 4.698 4.527 0.000 0.000 0.269 58 F C 0.309 176.168 175.800 0.098 0.000 0.880 58 F CA 0.693 58.821 58.000 0.213 0.000 1.134 58 F CB 0.454 39.719 39.000 0.442 0.000 1.143 58 F HN 0.524 nan 8.300 nan 0.000 0.802 59 T N 1.818 116.516 114.554 0.240 0.000 2.702 59 T HA -0.071 4.279 4.350 0.000 0.000 0.487 59 T C -0.868 173.897 174.700 0.108 0.000 0.797 59 T CA -0.395 61.765 62.100 0.100 0.000 2.578 59 T CB -1.874 67.066 68.868 0.120 0.000 1.695 59 T HN 0.040 nan 8.240 nan 0.000 0.564 60 V N 3.643 123.618 119.914 0.102 0.000 2.540 60 V HA 0.667 4.787 4.120 0.000 0.000 0.302 60 V C 0.478 176.694 176.094 0.204 0.000 1.035 60 V CA -1.092 61.321 62.300 0.188 0.000 0.873 60 V CB 2.139 34.199 31.823 0.395 0.000 0.992 60 V HN 0.579 nan 8.190 nan 0.000 0.428 61 R N 2.589 123.173 120.500 0.139 0.000 2.486 61 R HA 0.508 4.848 4.340 0.000 0.000 0.286 61 R C 0.382 176.736 176.300 0.089 0.000 0.999 61 R CA -0.352 55.810 56.100 0.103 0.000 0.993 61 R CB 1.860 32.180 30.300 0.033 0.000 1.084 61 R HN 0.862 nan 8.270 nan 0.000 0.487 62 K N 1.382 121.809 120.400 0.046 0.000 2.585 62 K HA 0.229 4.549 4.320 0.000 0.000 0.198 62 K C -0.128 176.434 176.600 -0.063 0.000 1.403 62 K CA 0.047 56.295 56.287 -0.065 0.000 1.021 62 K CB 0.592 32.933 32.500 -0.265 0.000 1.558 62 K HN 0.542 nan 8.250 nan 0.000 0.524 63 I N 2.110 122.660 120.570 -0.033 0.000 6.431 63 I HA -0.296 3.874 4.170 0.000 0.000 0.126 63 I C -0.017 176.074 176.117 -0.044 0.000 1.825 63 I CA -0.235 61.048 61.300 -0.028 0.000 2.040 63 I CB -1.868 36.116 38.000 -0.027 0.000 3.487 63 I HN 0.178 nan 8.210 nan 0.000 0.170 64 S N 1.384 117.053 115.700 -0.052 0.000 2.373 64 S HA -0.021 4.449 4.470 0.000 0.000 0.219 64 S C 0.882 175.463 174.600 -0.032 0.000 1.377 64 S CA 0.505 58.670 58.200 -0.058 0.000 1.021 64 S CB 0.006 63.174 63.200 -0.052 0.000 0.777 64 S HN 0.688 nan 8.310 nan 0.000 0.463 65 N N 1.665 120.353 118.700 -0.021 0.000 2.453 65 N HA 0.288 5.028 4.740 0.000 0.000 0.302 65 N C 0.935 176.440 175.510 -0.008 0.000 1.241 65 N CA 0.655 53.698 53.050 -0.012 0.000 1.129 65 N CB -0.873 37.612 38.487 -0.004 0.000 1.482 65 N HN 0.749 nan 8.380 nan 0.000 0.494 66 G N 0.543 109.337 108.800 -0.011 0.000 3.548 66 G HA2 -0.345 3.615 3.960 0.000 0.000 0.224 66 G HA3 -0.345 3.615 3.960 0.000 0.000 0.224 66 G C -0.022 174.874 174.900 -0.006 0.000 1.351 66 G CA -0.087 45.008 45.100 -0.008 0.000 0.905 66 G HN 0.491 nan 8.290 nan 0.000 0.561 67 E N 2.223 122.422 120.200 -0.003 0.000 2.289 67 E HA 0.470 4.820 4.350 0.000 0.000 0.278 67 E C 0.705 177.306 176.600 0.003 0.000 1.032 67 E CA 0.263 56.664 56.400 0.001 0.000 0.854 67 E CB 1.171 30.875 29.700 0.005 0.000 1.046 67 E HN 0.566 nan 8.360 nan 0.000 0.409 68 G N 1.539 110.341 108.800 0.003 0.000 2.380 68 G HA2 0.365 4.325 3.960 0.000 0.000 0.262 68 G HA3 0.365 4.325 3.960 0.000 0.000 0.262 68 G C 0.096 175.012 174.900 0.027 0.000 1.243 68 G CA -0.438 44.667 45.100 0.008 0.000 0.865 68 G HN 0.290 nan 8.290 nan 0.000 0.513 69 V N 0.143 120.090 119.914 0.055 0.000 2.881 69 V HA 0.833 4.953 4.120 0.000 0.000 0.316 69 V C -0.393 175.781 176.094 0.134 0.000 1.070 69 V CA -1.233 61.130 62.300 0.105 0.000 0.976 69 V CB 2.085 34.023 31.823 0.191 0.000 1.038 69 V HN 0.738 nan 8.190 nan 0.000 0.446 70 E N 1.379 121.635 120.200 0.093 0.000 2.281 70 E HA 0.517 4.867 4.350 0.000 0.000 0.266 70 E C -1.160 175.395 176.600 -0.074 0.000 0.893 70 E CA -0.680 55.748 56.400 0.048 0.000 0.798 70 E CB 2.155 31.858 29.700 0.006 0.000 1.245 70 E HN 0.816 nan 8.360 nan 0.000 0.410 71 R N 2.582 122.961 120.500 -0.201 0.000 2.562 71 R HA 0.488 4.828 4.340 0.000 0.000 0.298 71 R C -0.957 175.011 176.300 -0.553 0.000 0.961 71 R CA -0.625 55.138 56.100 -0.562 0.000 0.881 71 R CB 1.447 31.017 30.300 -1.215 0.000 1.159 71 R HN 0.287 nan 8.270 nan 0.000 0.450 72 V N 2.163 121.784 119.914 -0.489 0.000 2.235 72 V HA 0.450 4.570 4.120 0.000 0.000 0.266 72 V C -0.194 175.728 176.094 -0.285 0.000 1.055 72 V CA -0.972 61.167 62.300 -0.269 0.000 0.844 72 V CB -0.367 31.391 31.823 -0.109 0.000 1.097 72 V HN 0.509 nan 8.190 nan 0.000 0.453 73 F N 1.611 121.491 119.950 -0.117 0.000 2.579 73 F HA 0.363 4.890 4.527 -0.000 0.000 0.311 73 F C 1.371 177.023 175.800 -0.247 0.000 1.272 73 F CA 0.121 57.952 58.000 -0.282 0.000 1.335 73 F CB 0.379 39.020 39.000 -0.599 0.000 1.191 73 F HN 0.374 nan 8.300 nan 0.000 0.575 74 Q N 0.360 120.121 119.800 -0.065 0.000 2.928 74 Q HA 0.177 4.517 4.340 0.000 0.000 0.353 74 Q C 0.766 176.660 176.000 -0.177 0.000 0.870 74 Q CA -0.034 55.724 55.803 -0.075 0.000 0.963 74 Q CB 0.578 29.301 28.738 -0.025 0.000 1.419 74 Q HN 0.850 nan 8.270 nan 0.000 0.396 75 T N 0.024 114.377 114.554 -0.334 0.000 2.094 75 T HA -0.272 4.078 4.350 0.000 0.000 0.168 75 T C 0.871 175.347 174.700 -0.372 0.000 1.703 75 T CA 2.173 64.013 62.100 -0.435 0.000 0.917 75 T CB -0.696 67.947 68.868 -0.375 0.000 0.769 75 T HN 0.579 nan 8.240 nan 0.000 0.444 76 H N 1.918 120.934 119.070 -0.091 0.000 3.262 76 H HA 0.553 5.109 4.556 0.000 0.000 0.270 76 H C 0.434 175.697 175.328 -0.108 0.000 1.431 76 H CA 0.138 56.130 56.048 -0.094 0.000 1.237 76 H CB -0.584 29.140 29.762 -0.063 0.000 1.443 76 H HN 0.273 nan 8.280 nan 0.000 0.609 77 S N 0.747 116.393 115.700 -0.089 0.000 2.482 77 S HA 0.289 4.759 4.470 0.000 0.000 0.303 77 S C -1.615 172.853 174.600 -0.219 0.000 1.091 77 S CA -1.657 56.471 58.200 -0.121 0.000 1.057 77 S CB 1.752 64.879 63.200 -0.121 0.000 1.031 77 S HN -0.007 nan 8.310 nan 0.000 0.485 78 P HA -0.171 nan 4.420 nan 0.000 0.216 78 P C 1.723 178.580 177.300 -0.737 0.000 1.157 78 P CA 1.785 64.618 63.100 -0.445 0.000 0.880 78 P CB -0.253 31.215 31.700 -0.386 0.000 0.791 79 V N -2.614 116.949 119.914 -0.585 0.000 2.453 79 V HA -0.229 3.891 4.120 0.000 0.000 0.252 79 V C 2.148 177.956 176.094 -0.476 0.000 1.068 79 V CA 1.992 63.963 62.300 -0.548 0.000 1.070 79 V CB -1.865 29.861 31.823 -0.163 0.000 0.664 79 V HN -0.002 nan 8.190 nan 0.000 0.461 80 V N 0.895 120.567 119.914 -0.404 0.000 2.380 80 V HA -0.296 3.824 4.120 0.000 0.000 0.251 80 V C 1.882 177.763 176.094 -0.356 0.000 1.063 80 V CA 2.689 64.747 62.300 -0.403 0.000 1.055 80 V CB -0.789 30.796 31.823 -0.398 0.000 0.657 80 V HN 1.051 nan 8.190 nan 0.000 0.455 81 D N -0.235 119.932 120.400 -0.388 0.000 4.049 81 D HA -0.255 4.385 4.640 0.000 0.000 0.154 81 D C 0.665 176.867 176.300 -0.164 0.000 0.764 81 D CA 2.240 56.072 54.000 -0.281 0.000 1.058 81 D CB -1.129 39.531 40.800 -0.234 0.000 0.472 81 D HN 0.740 nan 8.370 nan 0.000 0.449 82 S N 0.084 115.723 115.700 -0.102 0.000 2.669 82 S HA 0.578 5.048 4.470 0.000 0.000 0.270 82 S C 0.130 174.683 174.600 -0.078 0.000 1.225 82 S CA -0.446 57.715 58.200 -0.064 0.000 0.991 82 S CB 2.088 65.279 63.200 -0.014 0.000 0.987 82 S HN 0.795 nan 8.310 nan 0.000 0.552 83 I N 1.064 121.610 120.570 -0.040 0.000 2.710 83 I HA 0.288 4.458 4.170 0.000 0.000 0.283 83 I C -0.282 175.853 176.117 0.029 0.000 1.355 83 I CA -0.023 61.276 61.300 -0.001 0.000 1.094 83 I CB 1.329 39.333 38.000 0.007 0.000 1.365 83 I HN 0.844 nan 8.210 nan 0.000 0.435 84 S N 4.155 119.892 115.700 0.062 0.000 2.549 84 S HA 0.548 5.018 4.470 0.000 0.000 0.260 84 S C 0.438 175.100 174.600 0.103 0.000 1.217 84 S CA 0.618 58.857 58.200 0.065 0.000 1.001 84 S CB 1.591 64.828 63.200 0.063 0.000 1.059 84 S HN 0.717 nan 8.310 nan 0.000 0.537 85 V N -0.543 119.426 119.914 0.091 0.000 3.157 85 V HA 0.267 4.387 4.120 0.000 0.000 0.253 85 V C 0.757 176.894 176.094 0.071 0.000 1.637 85 V CA 1.073 63.440 62.300 0.111 0.000 1.058 85 V CB -0.613 31.269 31.823 0.098 0.000 0.917 85 V HN 0.952 nan 8.190 nan 0.000 0.417 86 K N 1.312 121.744 120.400 0.052 0.000 2.331 86 K HA -0.302 4.018 4.320 0.000 0.000 0.159 86 K C 0.700 177.316 176.600 0.026 0.000 0.830 86 K CA 2.539 58.847 56.287 0.035 0.000 0.383 86 K CB -0.968 31.552 32.500 0.034 0.000 0.742 86 K HN 0.627 nan 8.250 nan 0.000 0.782 87 R N 1.616 122.127 120.500 0.018 0.000 2.393 87 R HA 0.316 4.656 4.340 0.000 0.000 0.310 87 R C -0.668 175.633 176.300 0.002 0.000 0.968 87 R CA -0.585 55.520 56.100 0.009 0.000 0.867 87 R CB 0.812 31.114 30.300 0.003 0.000 1.124 87 R HN 0.484 nan 8.270 nan 0.000 0.450 88 R N 2.386 122.887 120.500 0.003 0.000 2.407 88 R HA 0.608 4.948 4.340 0.000 0.000 0.303 88 R C -0.755 175.539 176.300 -0.010 0.000 0.981 88 R CA -0.723 55.375 56.100 -0.004 0.000 0.905 88 R CB 1.801 32.105 30.300 0.007 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 -0.021 0.000 2.605 89 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 89 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 89 G C -1.357 173.534 174.900 -0.015 0.000 1.304 89 G CA -0.994 44.097 45.100 -0.016 0.000 0.941 89 G HN 0.793 nan 8.290 nan 0.000 0.475 90 A N -0.160 122.656 122.820 -0.006 0.000 2.331 90 A HA 0.678 4.998 4.320 0.000 0.000 0.283 90 A C 0.437 178.025 177.584 0.006 0.000 1.142 90 A CA -0.345 51.691 52.037 -0.003 0.000 0.812 90 A CB 1.404 20.404 19.000 -0.000 0.000 1.074 90 A HN 1.015 nan 8.150 nan 0.000 0.497 91 V N 1.749 121.667 119.914 0.007 0.000 3.141 91 V HA 0.293 4.413 4.120 0.000 0.000 0.225 91 V C 1.069 177.171 176.094 0.015 0.000 1.352 91 V CA 0.574 62.891 62.300 0.030 0.000 1.316 91 V CB -0.411 31.431 31.823 0.032 0.000 1.126 91 V HN 1.095 nan 8.190 nan 0.000 0.493 92 R N 0.833 121.331 120.500 -0.005 0.000 3.223 92 R HA -0.186 4.154 4.340 0.000 0.000 0.262 92 R C -0.632 175.650 176.300 -0.031 0.000 1.052 92 R CA 0.756 56.844 56.100 -0.020 0.000 0.700 92 R CB -0.981 29.303 30.300 -0.026 0.000 1.217 92 R HN 0.444 nan 8.270 nan 0.000 0.408 93 K N -1.577 118.810 120.400 -0.022 0.000 2.625 93 K HA 0.571 4.891 4.320 0.000 0.000 0.284 93 K C -0.116 176.462 176.600 -0.037 0.000 0.984 93 K CA 0.130 56.399 56.287 -0.029 0.000 0.865 93 K CB 1.168 33.671 32.500 0.005 0.000 1.468 93 K HN 0.086 nan 8.250 nan 0.000 0.407 94 A N 1.106 123.891 122.820 -0.059 0.000 1.871 94 A HA 0.269 4.589 4.320 0.000 0.000 0.211 94 A C -0.269 177.239 177.584 -0.126 0.000 1.207 94 A CA 1.182 53.173 52.037 -0.077 0.000 0.620 94 A CB -0.049 18.908 19.000 -0.072 0.000 0.860 94 A HN 0.344 nan 8.150 nan 0.000 0.450 95 K N -0.609 119.675 120.400 -0.193 0.000 2.324 95 K HA 0.633 4.953 4.320 0.000 0.000 0.253 95 K C -1.154 175.303 176.600 -0.237 0.000 0.932 95 K CA -0.227 55.832 56.287 -0.380 0.000 0.799 95 K CB 1.649 33.645 32.500 -0.839 0.000 1.154 95 K HN 0.068 nan 8.250 nan 0.000 0.425 96 L N 3.740 124.859 121.223 -0.173 0.000 3.064 96 L HA 0.286 4.626 4.340 0.000 0.000 0.233 96 L C 0.359 177.209 176.870 -0.034 0.000 1.333 96 L CA 0.213 55.027 54.840 -0.043 0.000 1.140 96 L CB -0.655 41.309 42.059 -0.157 0.000 1.519 96 L HN 0.761 nan 8.230 nan 0.000 0.493 97 Y N -1.287 119.041 120.300 0.046 0.000 2.403 97 Y HA -0.322 4.228 4.550 -0.000 0.000 0.291 97 Y C 2.151 178.058 175.900 0.012 0.000 1.143 97 Y CA 0.773 58.882 58.100 0.014 0.000 1.257 97 Y CB -0.230 38.258 38.460 0.048 0.000 0.984 97 Y HN 0.546 nan 8.280 nan 0.000 0.550 98 Y N -1.725 118.653 120.300 0.131 0.000 2.373 98 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 98 Y C 1.881 177.812 175.900 0.051 0.000 1.129 98 Y CA 0.457 58.599 58.100 0.071 0.000 1.226 98 Y CB -0.751 37.730 38.460 0.035 0.000 1.000 98 Y HN 0.022 nan 8.280 nan 0.000 0.549 99 L N 0.891 121.561 121.223 -0.921 0.000 2.622 99 L HA 0.006 4.346 4.340 0.000 0.000 0.233 99 L C 1.492 178.209 176.870 -0.256 0.000 1.156 99 L CA 0.921 55.337 54.840 -0.706 0.000 0.866 99 L CB -0.760 40.878 42.059 -0.702 0.000 0.980 99 L HN 0.303 nan 8.230 nan 0.000 0.448 100 R N 1.384 121.804 120.500 -0.134 0.000 1.369 100 R HA -0.133 4.207 4.340 0.000 0.000 0.097 100 R C 0.238 176.513 176.300 -0.041 0.000 0.565 100 R CA 0.747 56.816 56.100 -0.050 0.000 1.907 100 R CB -0.590 29.706 30.300 -0.007 0.000 0.513 100 R HN 0.197 nan 8.270 nan 0.000 0.743 101 E N 1.506 121.698 120.200 -0.014 0.000 2.481 101 E HA -0.056 4.294 4.350 0.000 0.000 0.240 101 E C 0.200 176.798 176.600 -0.003 0.000 1.193 101 E CA 0.515 56.911 56.400 -0.005 0.000 0.955 101 E CB 0.051 29.756 29.700 0.007 0.000 1.006 101 E HN 0.222 nan 8.360 nan 0.000 0.483 102 R N 1.374 121.866 120.500 -0.013 0.000 3.969 102 R HA 0.208 4.548 4.340 0.000 0.000 0.120 102 R C -0.179 176.116 176.300 -0.007 0.000 0.681 102 R CA 0.891 56.986 56.100 -0.009 0.000 1.259 102 R CB -0.266 30.015 30.300 -0.031 0.000 1.619 102 R HN 0.601 nan 8.270 nan 0.000 0.452 103 T N -0.111 114.434 114.554 -0.015 0.000 0.541 103 T HA -0.123 4.227 4.350 0.000 0.000 0.774 103 T C 0.518 175.211 174.700 -0.011 0.000 0.992 103 T CA 0.295 62.388 62.100 -0.012 0.000 4.077 103 T CB -0.948 67.916 68.868 -0.006 0.000 2.303 103 T HN 0.545 nan 8.240 nan 0.000 0.398 104 G N 0.457 109.251 108.800 -0.010 0.000 2.707 104 G HA2 0.247 4.207 3.960 0.000 0.000 0.231 104 G HA3 0.247 4.207 3.960 0.000 0.000 0.231 104 G C 0.888 175.786 174.900 -0.003 0.000 1.246 104 G CA 0.791 45.886 45.100 -0.008 0.000 0.852 104 G HN 1.072 nan 8.290 nan 0.000 0.584 105 K N -0.307 120.092 120.400 -0.002 0.000 7.952 105 K HA -0.351 3.969 4.320 0.000 0.000 0.482 105 K C 2.207 178.812 176.600 0.008 0.000 0.374 105 K CA 2.567 58.856 56.287 0.003 0.000 1.938 105 K CB -1.834 30.668 32.500 0.004 0.000 0.742 105 K HN 1.054 nan 8.250 nan 0.000 0.896 106 A N 0.404 123.230 122.820 0.009 0.000 2.119 106 A HA 0.304 4.624 4.320 0.000 0.000 0.216 106 A C 2.194 179.787 177.584 0.016 0.000 1.152 106 A CA 2.056 54.104 52.037 0.018 0.000 0.708 106 A CB -0.225 18.786 19.000 0.019 0.000 0.805 106 A HN 0.539 nan 8.150 nan 0.000 0.460 107 A N -0.296 122.522 122.820 -0.003 0.000 1.997 107 A HA 0.182 4.502 4.320 0.000 0.000 0.212 107 A C 1.208 178.782 177.584 -0.016 0.000 1.178 107 A CA -0.264 51.758 52.037 -0.024 0.000 0.698 107 A CB -0.205 18.774 19.000 -0.035 0.000 0.842 107 A HN 0.438 nan 8.150 nan 0.000 0.458 108 R N 0.343 120.840 120.500 -0.005 0.000 3.150 108 R HA -0.077 4.263 4.340 0.000 0.000 0.279 108 R C -0.988 175.315 176.300 0.005 0.000 0.742 108 R CA 0.549 56.648 56.100 -0.001 0.000 1.080 108 R CB -0.491 29.811 30.300 0.005 0.000 0.918 108 R HN 0.440 nan 8.270 nan 0.000 0.386 109 I N 4.492 125.060 120.570 -0.003 0.000 2.306 109 I HA 0.089 4.259 4.170 0.000 0.000 0.288 109 I C 0.031 176.150 176.117 0.004 0.000 1.036 109 I CA -0.823 60.479 61.300 0.003 0.000 1.221 109 I CB 1.152 39.144 38.000 -0.015 0.000 1.385 109 I HN 0.265 nan 8.210 nan 0.000 0.472 110 K N 5.467 125.875 120.400 0.013 0.000 2.466 110 K HA -0.027 4.293 4.320 0.000 0.000 0.278 110 K C 0.275 176.877 176.600 0.003 0.000 1.048 110 K CA -0.041 56.251 56.287 0.008 0.000 1.088 110 K CB 0.057 32.564 32.500 0.011 0.000 0.884 110 K HN 0.460 nan 8.250 nan 0.000 0.478 111 E N 2.056 122.256 120.200 0.000 0.000 2.468 111 E HA -0.103 4.247 4.350 0.000 0.000 0.263 111 E C 0.765 177.365 176.600 -0.001 0.000 1.192 111 E CA 0.197 56.595 56.400 -0.002 0.000 1.016 111 E CB 0.397 30.096 29.700 -0.001 0.000 0.980 111 E HN 0.500 nan 8.360 nan 0.000 0.467 112 R N 0.442 120.941 120.500 -0.002 0.000 2.043 112 R HA 0.212 4.552 4.340 0.000 0.000 0.221 112 R C 0.065 176.366 176.300 0.000 0.000 1.196 112 R CA 0.682 56.781 56.100 -0.002 0.000 0.949 112 R CB -0.272 30.026 30.300 -0.002 0.000 0.838 112 R HN 0.643 nan 8.270 nan 0.000 0.446 113 L N 1.312 122.536 121.223 0.002 0.000 2.912 113 L HA -0.238 4.102 4.340 0.000 0.000 0.582 113 L C -1.457 175.415 176.870 0.002 0.000 1.001 113 L CA 0.327 55.168 54.840 0.002 0.000 1.305 113 L CB -0.395 41.666 42.059 0.002 0.000 1.620 113 L HN 0.654 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