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 2qbc_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 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 1.816 120.521 118.700 0.008 0.000 2.120 2 N HA -0.008 4.732 4.740 0.000 0.000 0.188 2 N C 1.755 177.266 175.510 0.003 0.000 1.024 2 N CA 2.045 55.098 53.050 0.004 0.000 0.852 2 N CB -0.286 38.204 38.487 0.004 0.000 1.003 2 N HN 0.579 nan 8.380 nan 0.000 0.424 3 I N 0.263 120.836 120.570 0.004 0.000 2.339 3 I HA 0.010 4.180 4.170 0.000 0.000 0.245 3 I C 0.899 177.018 176.117 0.003 0.000 1.096 3 I CA 0.603 61.905 61.300 0.003 0.000 1.408 3 I CB -0.421 37.581 38.000 0.005 0.000 1.092 3 I HN 0.069 nan 8.210 nan 0.000 0.423 4 I N 0.720 121.295 120.570 0.008 0.000 3.080 4 I HA -0.066 4.104 4.170 0.000 0.000 0.213 4 I C 1.895 178.013 176.117 0.002 0.000 1.298 4 I CA 0.180 61.487 61.300 0.011 0.000 0.726 4 I CB -0.157 37.858 38.000 0.025 0.000 1.751 4 I HN 0.221 nan 8.210 nan 0.000 0.957 5 K N 0.148 120.547 120.400 -0.001 0.000 3.507 5 K HA -0.300 4.020 4.320 0.000 0.000 0.287 5 K C 1.470 178.052 176.600 -0.029 0.000 0.922 5 K CA 2.164 58.442 56.287 -0.016 0.000 1.216 5 K CB -0.920 31.576 32.500 -0.006 0.000 1.428 5 K HN 0.803 nan 8.250 nan 0.000 0.453 6 Q N 0.723 120.511 119.800 -0.021 0.000 2.107 6 Q HA 0.020 4.360 4.340 0.000 0.000 0.195 6 Q C 2.123 178.105 176.000 -0.031 0.000 0.964 6 Q CA 1.448 57.235 55.803 -0.025 0.000 0.833 6 Q CB -0.131 28.598 28.738 -0.016 0.000 0.910 6 Q HN 0.404 nan 8.270 nan 0.000 0.465 7 L N 1.724 122.934 121.223 -0.021 0.000 2.447 7 L HA -0.138 4.202 4.340 0.000 0.000 0.225 7 L C 2.124 178.972 176.870 -0.037 0.000 1.148 7 L CA 1.251 56.079 54.840 -0.021 0.000 0.808 7 L CB -0.391 41.666 42.059 -0.004 0.000 0.928 7 L HN 0.204 nan 8.230 nan 0.000 0.448 8 E N -0.239 119.929 120.200 -0.053 0.000 2.024 8 E HA -0.171 4.179 4.350 0.000 0.000 0.190 8 E C 2.077 178.604 176.600 -0.122 0.000 0.974 8 E CA 0.943 57.284 56.400 -0.097 0.000 0.810 8 E CB -0.218 29.409 29.700 -0.121 0.000 0.775 8 E HN 0.647 nan 8.360 nan 0.000 0.453 9 Q N 1.324 121.061 119.800 -0.105 0.000 2.234 9 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 9 Q C 1.947 177.886 176.000 -0.102 0.000 0.980 9 Q CA 1.544 57.279 55.803 -0.113 0.000 0.869 9 Q CB -0.490 28.201 28.738 -0.077 0.000 0.912 9 Q HN 0.320 nan 8.270 nan 0.000 0.436 10 E N 1.048 121.203 120.200 -0.075 0.000 2.333 10 E HA -0.217 4.133 4.350 0.000 0.000 0.198 10 E C 1.573 178.132 176.600 -0.068 0.000 1.007 10 E CA 1.137 57.502 56.400 -0.059 0.000 0.845 10 E CB 0.150 29.826 29.700 -0.040 0.000 0.766 10 E HN 0.588 nan 8.360 nan 0.000 0.507 11 Q N -0.596 119.148 119.800 -0.094 0.000 2.369 11 Q HA 0.195 4.535 4.340 0.000 0.000 0.254 11 Q C 0.159 176.057 176.000 -0.170 0.000 0.858 11 Q CA -0.374 55.370 55.803 -0.099 0.000 0.961 11 Q CB 0.522 29.217 28.738 -0.072 0.000 1.119 11 Q HN 0.212 nan 8.270 nan 0.000 0.538 12 M N 2.961 122.403 119.600 -0.263 0.000 2.255 12 M HA -0.077 4.403 4.480 0.000 0.000 0.356 12 M C 0.274 176.359 176.300 -0.358 0.000 1.338 12 M CA 0.791 55.784 55.300 -0.513 0.000 0.962 12 M CB 0.365 32.672 32.600 -0.487 0.000 1.877 12 M HN -0.053 nan 8.290 nan 0.000 0.463 13 K N 3.740 123.922 120.400 -0.363 0.000 2.098 13 K HA 0.233 4.553 4.320 0.000 0.000 0.244 13 K C -0.487 176.077 176.600 -0.060 0.000 1.014 13 K CA -0.592 55.632 56.287 -0.105 0.000 0.917 13 K CB 0.828 33.342 32.500 0.023 0.000 1.072 13 K HN 0.745 nan 8.250 nan 0.000 0.477 14 Q N 0.048 119.830 119.800 -0.030 0.000 2.112 14 Q HA 0.027 4.367 4.340 0.000 0.000 0.222 14 Q C -0.194 175.794 176.000 -0.020 0.000 0.798 14 Q CA 0.052 55.842 55.803 -0.021 0.000 1.060 14 Q CB 0.668 29.387 28.738 -0.033 0.000 1.184 14 Q HN 0.852 nan 8.270 nan 0.000 0.475 15 D N 0.158 120.548 120.400 -0.017 0.000 2.333 15 D HA -0.054 4.586 4.640 0.000 0.000 0.208 15 D C 0.462 176.728 176.300 -0.056 0.000 0.984 15 D CA 0.104 54.083 54.000 -0.034 0.000 0.873 15 D CB 0.656 41.435 40.800 -0.036 0.000 0.935 15 D HN 0.079 nan 8.370 nan 0.000 0.521 16 V N 0.538 120.423 119.914 -0.049 0.000 2.446 16 V HA 0.319 4.439 4.120 0.000 0.000 0.276 16 V C -1.499 174.496 176.094 -0.165 0.000 1.030 16 V CA -1.242 60.983 62.300 -0.124 0.000 1.033 16 V CB -0.087 31.681 31.823 -0.092 0.000 0.993 16 V HN 0.085 nan 8.190 nan 0.000 0.477 17 P HA 0.253 nan 4.420 nan 0.000 0.333 17 P C 0.278 177.446 177.300 -0.221 0.000 1.315 17 P CA -0.343 62.651 63.100 -0.177 0.000 0.746 17 P CB 0.645 32.262 31.700 -0.140 0.000 1.575 18 S N -1.565 114.063 115.700 -0.121 0.000 2.584 18 S HA 0.358 4.828 4.470 0.000 0.000 0.270 18 S C -0.454 174.168 174.600 0.037 0.000 1.346 18 S CA -0.324 57.848 58.200 -0.046 0.000 1.018 18 S CB -0.637 62.564 63.200 0.003 0.000 0.899 18 S HN 0.355 nan 8.310 nan 0.000 0.542 19 F N 0.952 120.839 119.950 -0.105 0.000 2.894 19 F HA 0.722 5.249 4.527 0.000 0.000 0.332 19 F C -0.051 175.688 175.800 -0.101 0.000 1.192 19 F CA -1.531 56.382 58.000 -0.145 0.000 0.980 19 F CB 2.030 40.895 39.000 -0.224 0.000 1.448 19 F HN 0.610 nan 8.300 nan 0.000 0.514 20 R N 0.601 121.063 120.500 -0.063 0.000 3.197 20 R HA 0.145 4.485 4.340 0.000 0.000 0.261 20 R C -2.626 173.547 176.300 -0.212 0.000 1.015 20 R CA -0.732 55.309 56.100 -0.098 0.000 0.949 20 R CB 1.520 31.789 30.300 -0.052 0.000 1.256 20 R HN 0.114 nan 8.270 nan 0.000 0.514 21 P HA 0.079 nan 4.420 nan 0.000 0.247 21 P C 0.221 177.441 177.300 -0.134 0.000 1.225 21 P CA 1.047 64.053 63.100 -0.157 0.000 0.768 21 P CB 0.446 32.082 31.700 -0.107 0.000 1.020 22 G N -1.227 107.500 108.800 -0.121 0.000 2.695 22 G HA2 0.036 3.996 3.960 0.000 0.000 0.205 22 G HA3 0.036 3.996 3.960 0.000 0.000 0.205 22 G C 0.179 175.022 174.900 -0.096 0.000 1.068 22 G CA -0.075 44.973 45.100 -0.086 0.000 0.842 22 G HN 0.123 nan 8.290 nan 0.000 0.628 23 D N 0.675 121.000 120.400 -0.124 0.000 2.370 23 D HA 0.191 4.831 4.640 0.000 0.000 0.235 23 D C 1.277 177.512 176.300 -0.108 0.000 1.228 23 D CA 0.503 54.441 54.000 -0.104 0.000 0.884 23 D CB 1.202 41.935 40.800 -0.110 0.000 1.201 23 D HN -0.022 nan 8.370 nan 0.000 0.456 24 T N -0.456 114.067 114.554 -0.051 0.000 2.898 24 T HA 0.151 4.501 4.350 0.000 0.000 0.241 24 T C 0.661 175.367 174.700 0.010 0.000 1.024 24 T CA 0.916 63.003 62.100 -0.021 0.000 1.174 24 T CB -0.123 68.746 68.868 0.000 0.000 0.873 24 T HN 0.596 nan 8.240 nan 0.000 0.422 25 V N 0.298 120.238 119.914 0.044 0.000 3.801 25 V HA -0.179 3.941 4.120 0.000 0.000 0.541 25 V C -0.792 175.378 176.094 0.127 0.000 0.682 25 V CA 0.100 62.465 62.300 0.108 0.000 2.105 25 V CB -0.185 31.754 31.823 0.193 0.000 2.499 25 V HN 0.655 nan 8.190 nan 0.000 0.520 26 E N 1.187 121.473 120.200 0.143 0.000 2.542 26 E HA 0.537 4.887 4.350 0.000 0.000 0.298 26 E C -0.824 175.859 176.600 0.139 0.000 0.980 26 E CA -0.416 56.076 56.400 0.153 0.000 0.792 26 E CB 1.721 31.481 29.700 0.099 0.000 1.463 26 E HN 1.084 nan 8.360 nan 0.000 0.389 27 V N 3.657 123.673 119.914 0.171 0.000 2.811 27 V HA 0.195 4.315 4.120 0.000 0.000 0.302 27 V C 0.133 176.249 176.094 0.038 0.000 1.063 27 V CA 0.104 62.399 62.300 -0.008 0.000 1.088 27 V CB 0.932 32.495 31.823 -0.434 0.000 0.982 27 V HN 0.481 nan 8.190 nan 0.000 0.485 28 K N 3.779 124.157 120.400 -0.037 0.000 2.572 28 K HA 0.585 4.905 4.320 0.000 0.000 0.244 28 K C -0.655 175.930 176.600 -0.026 0.000 0.965 28 K CA -0.480 55.820 56.287 0.021 0.000 0.943 28 K CB 1.776 34.293 32.500 0.028 0.000 1.154 28 K HN 0.577 nan 8.250 nan 0.000 0.447 29 V N -1.254 118.681 119.914 0.035 0.000 3.302 29 V HA 0.539 4.659 4.120 0.000 0.000 0.316 29 V C 0.393 176.586 176.094 0.166 0.000 1.111 29 V CA -0.902 61.406 62.300 0.012 0.000 1.029 29 V CB 0.781 32.645 31.823 0.068 0.000 1.170 29 V HN 0.597 nan 8.190 nan 0.000 0.452 30 W N -0.454 120.867 121.300 0.036 0.000 1.625 30 W HA 0.551 5.211 4.660 0.000 0.000 0.529 30 W C 1.482 178.029 176.519 0.046 0.000 2.068 30 W CA 0.897 58.262 57.345 0.033 0.000 2.305 30 W CB 0.009 29.483 29.460 0.023 0.000 2.192 30 W HN 0.557 nan 8.180 nan 0.000 0.835 31 V N -2.431 117.660 119.914 0.296 0.000 3.112 31 V HA -0.063 4.057 4.120 0.000 0.000 0.233 31 V C 1.039 177.186 176.094 0.087 0.000 1.716 31 V CA 0.996 63.392 62.300 0.159 0.000 1.002 31 V CB -0.482 31.412 31.823 0.119 0.000 0.998 31 V HN 0.361 nan 8.190 nan 0.000 0.423 32 V N -0.231 119.693 119.914 0.018 0.000 0.421 32 V HA -0.419 3.701 4.120 0.000 0.000 0.092 32 V C 1.230 177.311 176.094 -0.020 0.000 2.633 32 V CA 3.270 65.549 62.300 -0.036 0.000 3.758 32 V CB -1.446 30.375 31.823 -0.003 0.000 1.024 32 V HN 1.080 nan 8.190 nan 0.000 1.077 33 E N -1.191 119.016 120.200 0.011 0.000 3.440 33 E HA -0.277 4.073 4.350 0.000 0.000 0.328 33 E C 1.013 177.613 176.600 -0.000 0.000 1.514 33 E CA 2.626 59.033 56.400 0.011 0.000 1.926 33 E CB -1.606 28.098 29.700 0.007 0.000 1.874 33 E HN 0.931 nan 8.360 nan 0.000 0.471 34 G N -1.889 106.909 108.800 -0.004 0.000 2.549 34 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 34 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 34 G C 0.848 175.737 174.900 -0.018 0.000 1.677 34 G CA 0.621 45.717 45.100 -0.007 0.000 0.929 34 G HN 0.348 nan 8.290 nan 0.000 0.549 35 S N 0.838 116.526 115.700 -0.019 0.000 2.597 35 S HA 0.303 4.773 4.470 0.000 0.000 0.224 35 S C 0.630 175.208 174.600 -0.036 0.000 0.955 35 S CA -0.086 58.098 58.200 -0.027 0.000 0.933 35 S CB 0.155 63.343 63.200 -0.020 0.000 0.788 35 S HN 0.160 nan 8.310 nan 0.000 0.488 36 K N 1.918 122.296 120.400 -0.037 0.000 2.531 36 K HA 0.473 4.793 4.320 0.000 0.000 0.265 36 K C 0.269 176.823 176.600 -0.077 0.000 1.045 36 K CA -0.561 55.698 56.287 -0.046 0.000 1.040 36 K CB 0.347 32.831 32.500 -0.026 0.000 1.436 36 K HN 0.019 nan 8.250 nan 0.000 0.571 37 K N 0.235 120.583 120.400 -0.086 0.000 3.537 37 K HA 0.147 4.467 4.320 0.000 0.000 0.147 37 K C -0.287 176.250 176.600 -0.105 0.000 0.968 37 K CA -0.235 55.961 56.287 -0.151 0.000 0.879 37 K CB -0.129 32.205 32.500 -0.276 0.000 0.691 37 K HN 0.439 nan 8.250 nan 0.000 0.416 38 R N 0.285 120.772 120.500 -0.021 0.000 3.127 38 R HA 0.218 4.558 4.340 0.000 0.000 0.290 38 R C -0.154 176.206 176.300 0.100 0.000 1.089 38 R CA -0.358 55.761 56.100 0.032 0.000 1.188 38 R CB 0.133 30.459 30.300 0.043 0.000 1.175 38 R HN 0.043 nan 8.270 nan 0.000 0.550 39 L N 0.987 122.285 121.223 0.124 0.000 2.324 39 L HA 0.199 4.539 4.340 0.000 0.000 0.274 39 L C -0.373 176.583 176.870 0.142 0.000 1.012 39 L CA 0.170 55.117 54.840 0.179 0.000 0.859 39 L CB 1.400 43.556 42.059 0.162 0.000 1.224 39 L HN 0.461 nan 8.230 nan 0.000 0.429 40 Q N 2.444 122.342 119.800 0.163 0.000 2.288 40 Q HA 0.687 5.027 4.340 0.000 0.000 0.258 40 Q C -0.418 175.685 176.000 0.172 0.000 0.957 40 Q CA -0.414 55.483 55.803 0.156 0.000 0.919 40 Q CB 1.267 30.110 28.738 0.176 0.000 1.185 40 Q HN 0.738 nan 8.270 nan 0.000 0.408 41 A N 3.809 126.721 122.820 0.153 0.000 2.293 41 A HA 0.581 4.901 4.320 0.000 0.000 0.302 41 A C -1.331 176.402 177.584 0.248 0.000 1.119 41 A CA -0.387 51.749 52.037 0.165 0.000 0.823 41 A CB 0.511 19.572 19.000 0.102 0.000 1.097 41 A HN 0.767 nan 8.150 nan 0.000 0.491 42 F N 1.198 121.223 119.950 0.125 0.000 2.949 42 F HA 0.282 4.809 4.527 0.000 0.000 0.376 42 F C -0.096 175.801 175.800 0.162 0.000 1.205 42 F CA -0.294 57.810 58.000 0.173 0.000 1.155 42 F CB 1.180 40.372 39.000 0.319 0.000 1.495 42 F HN 0.586 nan 8.300 nan 0.000 0.551 43 E N 3.462 123.663 120.200 0.003 0.000 2.166 43 E HA 0.428 4.778 4.350 0.000 0.000 0.279 43 E C 0.137 176.747 176.600 0.018 0.000 1.095 43 E CA 0.118 56.543 56.400 0.042 0.000 0.888 43 E CB 1.205 30.893 29.700 -0.020 0.000 1.041 43 E HN 0.856 nan 8.360 nan 0.000 0.414 44 G N 1.318 110.234 108.800 0.194 0.000 3.183 44 G HA2 0.551 4.511 3.960 0.000 0.000 0.247 44 G HA3 0.551 4.511 3.960 0.000 0.000 0.247 44 G C -1.090 173.876 174.900 0.110 0.000 1.211 44 G CA -0.337 44.881 45.100 0.197 0.000 0.835 44 G HN 0.276 nan 8.290 nan 0.000 0.604 45 V N 0.933 120.899 119.914 0.086 0.000 2.559 45 V HA 0.262 4.382 4.120 0.000 0.000 0.289 45 V C -0.118 175.950 176.094 -0.045 0.000 1.036 45 V CA -0.632 61.666 62.300 -0.003 0.000 0.887 45 V CB 1.390 33.197 31.823 -0.026 0.000 1.022 45 V HN 0.642 nan 8.190 nan 0.000 0.442 46 V N 6.315 126.147 119.914 -0.136 0.000 2.486 46 V HA -0.024 4.096 4.120 0.000 0.000 0.290 46 V C 1.430 177.421 176.094 -0.172 0.000 0.991 46 V CA 1.072 63.239 62.300 -0.223 0.000 1.142 46 V CB -0.511 31.004 31.823 -0.514 0.000 0.926 46 V HN 0.879 nan 8.190 nan 0.000 0.472 47 I N 2.143 122.637 120.570 -0.127 0.000 3.039 47 I HA 0.578 4.748 4.170 0.000 0.000 0.270 47 I C 1.054 177.038 176.117 -0.221 0.000 1.150 47 I CA 0.586 61.791 61.300 -0.158 0.000 1.448 47 I CB 0.210 38.144 38.000 -0.109 0.000 1.197 47 I HN 0.550 nan 8.210 nan 0.000 0.450 48 A N 1.248 123.977 122.820 -0.151 0.000 2.344 48 A HA 0.866 5.186 4.320 0.000 0.000 0.307 48 A C -0.904 176.651 177.584 -0.049 0.000 1.151 48 A CA -0.627 51.331 52.037 -0.133 0.000 0.842 48 A CB 2.039 21.032 19.000 -0.013 0.000 1.350 48 A HN 0.332 nan 8.150 nan 0.000 0.459 49 I N -0.652 119.920 120.570 0.004 0.000 2.775 49 I HA 0.327 4.497 4.170 0.000 0.000 0.295 49 I C 0.946 177.134 176.117 0.118 0.000 1.287 49 I CA -0.951 60.386 61.300 0.061 0.000 1.029 49 I CB 1.950 39.950 38.000 0.001 0.000 1.282 49 I HN 1.040 nan 8.210 nan 0.000 0.426 50 R N 4.449 125.068 120.500 0.198 0.000 1.931 50 R HA -0.029 4.311 4.340 0.000 0.000 0.124 50 R C -0.100 176.276 176.300 0.126 0.000 0.579 50 R CA 0.966 57.173 56.100 0.179 0.000 1.636 50 R CB -0.528 29.910 30.300 0.231 0.000 0.504 50 R HN 0.697 nan 8.270 nan 0.000 0.680 51 N N 0.532 119.304 118.700 0.121 0.000 2.765 51 N HA -0.099 4.641 4.740 0.000 0.000 0.254 51 N C -1.110 174.453 175.510 0.089 0.000 1.094 51 N CA 0.708 53.814 53.050 0.094 0.000 0.680 51 N CB -0.344 38.189 38.487 0.077 0.000 0.902 51 N HN 0.467 nan 8.380 nan 0.000 0.557 52 R N -0.250 120.309 120.500 0.098 0.000 2.522 52 R HA 0.371 4.711 4.340 0.000 0.000 0.373 52 R C 1.174 177.522 176.300 0.081 0.000 1.062 52 R CA 0.289 56.451 56.100 0.103 0.000 1.167 52 R CB -0.035 30.347 30.300 0.137 0.000 1.378 52 R HN 0.560 nan 8.270 nan 0.000 0.662 53 G N 1.097 109.935 108.800 0.063 0.000 2.566 53 G HA2 -0.413 3.547 3.960 0.000 0.000 0.280 53 G HA3 -0.413 3.547 3.960 0.000 0.000 0.280 53 G C 0.893 175.829 174.900 0.059 0.000 1.225 53 G CA 0.250 45.363 45.100 0.022 0.000 0.966 53 G HN 0.304 nan 8.290 nan 0.000 0.560 54 L N 1.521 122.676 121.223 -0.114 0.000 2.013 54 L HA 0.009 4.349 4.340 0.000 0.000 0.212 54 L C 1.735 178.646 176.870 0.067 0.000 1.073 54 L CA 2.559 57.386 54.840 -0.022 0.000 0.753 54 L CB -0.953 40.927 42.059 -0.298 0.000 0.890 54 L HN 0.640 nan 8.230 nan 0.000 0.432 55 H N 0.748 119.893 119.070 0.126 0.000 3.086 55 H HA 0.445 5.001 4.556 0.000 0.000 0.265 55 H C -0.219 175.146 175.328 0.061 0.000 1.092 55 H CA 0.075 56.166 56.048 0.072 0.000 1.487 55 H CB -0.175 29.616 29.762 0.048 0.000 1.514 55 H HN 0.203 nan 8.280 nan 0.000 0.497 56 S N 1.240 117.002 115.700 0.103 0.000 2.535 56 S HA 0.700 5.170 4.470 0.000 0.000 0.272 56 S C -0.549 174.064 174.600 0.022 0.000 1.149 56 S CA -0.645 57.592 58.200 0.062 0.000 0.888 56 S CB 2.456 65.658 63.200 0.004 0.000 1.110 56 S HN 0.850 nan 8.310 nan 0.000 0.463 57 A N 1.250 124.139 122.820 0.114 0.000 2.485 57 A HA 0.957 5.277 4.320 0.000 0.000 0.292 57 A C -0.548 177.309 177.584 0.455 0.000 1.147 57 A CA -0.737 51.365 52.037 0.109 0.000 0.750 57 A CB 0.760 19.798 19.000 0.064 0.000 1.331 57 A HN 0.749 nan 8.150 nan 0.000 0.419 58 F N -0.153 119.902 119.950 0.174 0.000 2.534 58 F HA 0.203 4.730 4.527 0.000 0.000 0.274 58 F C 0.344 176.177 175.800 0.055 0.000 0.917 58 F CA 0.579 58.694 58.000 0.191 0.000 1.145 58 F CB 0.172 39.429 39.000 0.428 0.000 1.145 58 F HN 0.515 nan 8.300 nan 0.000 0.746 59 T N 1.683 116.370 114.554 0.220 0.000 1.451 59 T HA -0.003 4.347 4.350 0.000 0.000 0.669 59 T C -0.867 173.872 174.700 0.066 0.000 0.957 59 T CA -0.056 62.074 62.100 0.051 0.000 3.547 59 T CB -1.658 67.256 68.868 0.077 0.000 2.038 59 T HN 0.387 nan 8.240 nan 0.000 0.411 60 V N 0.915 120.861 119.914 0.052 0.000 2.623 60 V HA 0.857 4.977 4.120 0.000 0.000 0.304 60 V C 0.119 176.315 176.094 0.169 0.000 1.054 60 V CA -1.353 61.022 62.300 0.126 0.000 0.882 60 V CB 2.207 34.184 31.823 0.257 0.000 1.002 60 V HN 0.665 nan 8.190 nan 0.000 0.424 61 R N 3.004 123.568 120.500 0.107 0.000 2.582 61 R HA 0.486 4.826 4.340 0.000 0.000 0.271 61 R C 0.326 176.691 176.300 0.108 0.000 1.078 61 R CA 0.004 56.161 56.100 0.095 0.000 1.127 61 R CB 1.326 31.642 30.300 0.028 0.000 1.038 61 R HN 1.028 nan 8.270 nan 0.000 0.500 62 K N 0.704 121.144 120.400 0.067 0.000 2.826 62 K HA 0.188 4.508 4.320 0.000 0.000 0.195 62 K C -0.265 176.305 176.600 -0.050 0.000 1.516 62 K CA -0.046 56.225 56.287 -0.027 0.000 1.213 62 K CB 0.650 33.039 32.500 -0.185 0.000 1.762 62 K HN 0.507 nan 8.250 nan 0.000 0.583 63 I N 2.335 122.888 120.570 -0.028 0.000 6.738 63 I HA -0.292 3.878 4.170 0.000 0.000 0.126 63 I C 0.127 176.214 176.117 -0.050 0.000 1.829 63 I CA -0.215 61.069 61.300 -0.028 0.000 2.040 63 I CB -1.604 36.382 38.000 -0.024 0.000 3.535 63 I HN 0.219 nan 8.210 nan 0.000 0.170 64 S N 2.082 117.746 115.700 -0.060 0.000 2.118 64 S HA -0.039 4.431 4.470 0.000 0.000 0.160 64 S C 0.913 175.488 174.600 -0.042 0.000 1.407 64 S CA 0.931 59.088 58.200 -0.071 0.000 2.425 64 S CB -0.033 63.125 63.200 -0.071 0.000 0.270 64 S HN 0.719 nan 8.310 nan 0.000 0.349 65 N N 1.507 120.189 118.700 -0.030 0.000 2.874 65 N HA 0.321 5.061 4.740 0.000 0.000 0.316 65 N C 0.828 176.330 175.510 -0.013 0.000 1.205 65 N CA 0.617 53.656 53.050 -0.019 0.000 1.180 65 N CB -0.594 37.887 38.487 -0.011 0.000 1.450 65 N HN 0.706 nan 8.380 nan 0.000 0.528 66 G N -0.179 108.612 108.800 -0.016 0.000 2.396 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.242 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.242 66 G C 0.117 175.011 174.900 -0.009 0.000 1.069 66 G CA 0.164 45.257 45.100 -0.012 0.000 0.633 66 G HN 0.547 nan 8.290 nan 0.000 0.517 67 E N 1.034 121.230 120.200 -0.007 0.000 2.191 67 E HA 0.537 4.887 4.350 0.000 0.000 0.278 67 E C 0.810 177.409 176.600 -0.002 0.000 0.972 67 E CA -0.195 56.203 56.400 -0.003 0.000 0.804 67 E CB 0.872 30.573 29.700 0.001 0.000 1.110 67 E HN 0.479 nan 8.360 nan 0.000 0.394 68 G N 2.038 110.839 108.800 0.002 0.000 2.442 68 G HA2 0.393 4.353 3.960 0.000 0.000 0.249 68 G HA3 0.393 4.353 3.960 0.000 0.000 0.249 68 G C -0.278 174.637 174.900 0.025 0.000 1.263 68 G CA -0.193 44.912 45.100 0.008 0.000 0.846 68 G HN 0.404 nan 8.290 nan 0.000 0.555 69 V N -0.317 119.626 119.914 0.049 0.000 3.001 69 V HA 0.875 4.995 4.120 0.000 0.000 0.314 69 V C -0.688 175.482 176.094 0.127 0.000 1.099 69 V CA -1.239 61.115 62.300 0.090 0.000 0.989 69 V CB 2.174 34.081 31.823 0.140 0.000 1.040 69 V HN 0.767 nan 8.190 nan 0.000 0.434 70 E N 1.249 121.504 120.200 0.092 0.000 2.275 70 E HA 0.585 4.935 4.350 0.000 0.000 0.270 70 E C -1.264 175.282 176.600 -0.090 0.000 0.882 70 E CA -0.802 55.623 56.400 0.042 0.000 0.758 70 E CB 2.330 32.039 29.700 0.015 0.000 1.195 70 E HN 0.806 nan 8.360 nan 0.000 0.419 71 R N 3.244 123.584 120.500 -0.267 0.000 2.409 71 R HA 0.332 4.672 4.340 0.000 0.000 0.313 71 R C -1.042 174.850 176.300 -0.680 0.000 0.953 71 R CA -0.589 55.123 56.100 -0.647 0.000 0.849 71 R CB 1.246 30.732 30.300 -1.357 0.000 1.171 71 R HN 0.312 nan 8.270 nan 0.000 0.458 72 V N 2.879 122.505 119.914 -0.479 0.000 2.258 72 V HA 0.420 4.540 4.120 0.000 0.000 0.258 72 V C 0.086 175.975 176.094 -0.342 0.000 1.121 72 V CA -0.814 61.306 62.300 -0.301 0.000 0.942 72 V CB -0.702 31.040 31.823 -0.136 0.000 1.170 72 V HN 0.466 nan 8.190 nan 0.000 0.487 73 F N 2.174 121.989 119.950 -0.225 0.000 2.514 73 F HA 0.316 4.843 4.527 0.000 0.000 0.309 73 F C 1.515 177.081 175.800 -0.389 0.000 1.279 73 F CA 0.168 57.932 58.000 -0.392 0.000 1.304 73 F CB 0.390 38.968 39.000 -0.704 0.000 1.223 73 F HN 0.369 nan 8.300 nan 0.000 0.563 74 Q N -0.088 119.604 119.800 -0.179 0.000 2.129 74 Q HA 0.082 4.422 4.340 0.000 0.000 0.274 74 Q C 1.360 177.187 176.000 -0.288 0.000 0.854 74 Q CA 0.432 56.127 55.803 -0.179 0.000 1.123 74 Q CB 0.468 29.157 28.738 -0.082 0.000 1.226 74 Q HN 1.002 nan 8.270 nan 0.000 0.454 75 T N 0.787 114.988 114.554 -0.587 0.000 11.002 75 T HA -0.326 4.024 4.350 0.000 0.000 0.378 75 T C 1.016 175.531 174.700 -0.308 0.000 1.487 75 T CA 2.478 64.231 62.100 -0.578 0.000 2.214 75 T CB -0.677 67.924 68.868 -0.445 0.000 2.641 75 T HN 0.579 nan 8.240 nan 0.000 0.842 76 H N 1.685 120.688 119.070 -0.112 0.000 2.832 76 H HA 0.520 5.076 4.556 0.000 0.000 0.297 76 H C 0.783 176.046 175.328 -0.109 0.000 1.103 76 H CA 0.749 56.740 56.048 -0.095 0.000 1.201 76 H CB -0.947 28.776 29.762 -0.066 0.000 1.291 76 H HN 0.347 nan 8.280 nan 0.000 0.614 77 S N 0.826 116.484 115.700 -0.070 0.000 2.451 77 S HA 0.240 4.710 4.470 0.000 0.000 0.301 77 S C -1.545 172.934 174.600 -0.202 0.000 1.116 77 S CA -1.625 56.512 58.200 -0.106 0.000 1.093 77 S CB 1.505 64.637 63.200 -0.113 0.000 1.017 77 S HN -0.038 nan 8.310 nan 0.000 0.482 78 P HA -0.160 nan 4.420 nan 0.000 0.217 78 P C 1.535 178.352 177.300 -0.804 0.000 1.148 78 P CA 1.310 64.172 63.100 -0.396 0.000 0.834 78 P CB -0.186 31.355 31.700 -0.265 0.000 0.783 79 V N -3.459 116.067 119.914 -0.646 0.000 2.759 79 V HA -0.145 3.975 4.120 0.000 0.000 0.256 79 V C 2.045 177.819 176.094 -0.532 0.000 1.080 79 V CA 1.538 63.431 62.300 -0.679 0.000 1.101 79 V CB -1.545 30.163 31.823 -0.191 0.000 0.698 79 V HN -0.002 nan 8.190 nan 0.000 0.477 80 V N 0.625 120.287 119.914 -0.420 0.000 2.453 80 V HA -0.107 4.013 4.120 0.000 0.000 0.247 80 V C 1.704 177.590 176.094 -0.348 0.000 1.048 80 V CA 2.350 64.429 62.300 -0.367 0.000 1.049 80 V CB -0.425 31.186 31.823 -0.353 0.000 0.672 80 V HN 0.991 nan 8.190 nan 0.000 0.457 81 D N 0.168 120.332 120.400 -0.392 0.000 3.927 81 D HA -0.235 4.405 4.640 0.000 0.000 0.142 81 D C 0.502 176.704 176.300 -0.164 0.000 0.830 81 D CA 1.992 55.821 54.000 -0.285 0.000 1.091 81 D CB -1.186 39.453 40.800 -0.269 0.000 0.495 81 D HN 0.702 nan 8.370 nan 0.000 0.489 82 S N 0.303 115.937 115.700 -0.110 0.000 2.616 82 S HA 0.578 5.048 4.470 0.000 0.000 0.277 82 S C 0.119 174.670 174.600 -0.081 0.000 1.234 82 S CA -0.597 57.560 58.200 -0.072 0.000 1.028 82 S CB 2.057 65.239 63.200 -0.030 0.000 0.988 82 S HN 0.744 nan 8.310 nan 0.000 0.522 83 I N 1.801 122.332 120.570 -0.064 0.000 2.590 83 I HA 0.319 4.489 4.170 0.000 0.000 0.283 83 I C -0.066 176.033 176.117 -0.031 0.000 1.154 83 I CA -0.089 61.184 61.300 -0.046 0.000 1.067 83 I CB 1.337 39.317 38.000 -0.034 0.000 1.243 83 I HN 0.862 nan 8.210 nan 0.000 0.451 84 S N 4.389 120.096 115.700 0.012 0.000 2.625 84 S HA 0.362 4.832 4.470 0.000 0.000 0.258 84 S C 0.477 175.110 174.600 0.055 0.000 1.256 84 S CA 0.456 58.669 58.200 0.023 0.000 0.983 84 S CB 1.492 64.714 63.200 0.036 0.000 1.032 84 S HN 0.666 nan 8.310 nan 0.000 0.572 85 V N 0.299 120.248 119.914 0.058 0.000 3.392 85 V HA 0.269 4.389 4.120 0.000 0.000 0.285 85 V C 0.914 177.045 176.094 0.062 0.000 1.582 85 V CA 0.647 63.000 62.300 0.089 0.000 1.034 85 V CB -0.562 31.301 31.823 0.067 0.000 0.846 85 V HN 0.987 nan 8.190 nan 0.000 0.431 86 K N 1.516 121.944 120.400 0.045 0.000 1.925 86 K HA -0.307 4.013 4.320 0.000 0.000 0.132 86 K C 0.855 177.469 176.600 0.023 0.000 0.904 86 K CA 2.581 58.887 56.287 0.032 0.000 0.424 86 K CB -0.757 31.764 32.500 0.035 0.000 0.659 86 K HN 0.598 nan 8.250 nan 0.000 0.871 87 R N 1.488 121.999 120.500 0.018 0.000 2.474 87 R HA 0.332 4.672 4.340 0.000 0.000 0.295 87 R C -0.685 175.617 176.300 0.003 0.000 0.980 87 R CA -0.573 55.532 56.100 0.009 0.000 0.934 87 R CB 0.819 31.121 30.300 0.004 0.000 1.101 87 R HN 0.508 nan 8.270 nan 0.000 0.469 88 R N 1.746 122.246 120.500 0.001 0.000 2.711 88 R HA 0.723 5.063 4.340 0.000 0.000 0.284 88 R C -0.864 175.430 176.300 -0.010 0.000 0.968 88 R CA -0.992 55.104 56.100 -0.006 0.000 0.924 88 R CB 2.031 32.333 30.300 0.003 0.000 1.162 88 R HN 0.664 nan 8.270 nan 0.000 0.465 89 G N 0.204 108.993 108.800 -0.018 0.000 2.696 89 G HA2 0.570 4.530 3.960 0.000 0.000 0.295 89 G HA3 0.570 4.530 3.960 0.000 0.000 0.295 89 G C -1.438 173.455 174.900 -0.012 0.000 1.398 89 G CA -0.909 44.183 45.100 -0.013 0.000 0.920 89 G HN 0.747 nan 8.290 nan 0.000 0.492 90 A N 0.319 123.136 122.820 -0.004 0.000 2.366 90 A HA 0.636 4.956 4.320 0.000 0.000 0.272 90 A C 0.556 178.145 177.584 0.008 0.000 1.135 90 A CA -0.226 51.810 52.037 -0.001 0.000 0.804 90 A CB 1.164 20.164 19.000 0.001 0.000 1.064 90 A HN 1.059 nan 8.150 nan 0.000 0.499 91 V N 2.200 122.120 119.914 0.010 0.000 3.103 91 V HA 0.290 4.410 4.120 0.000 0.000 0.229 91 V C 1.098 177.206 176.094 0.025 0.000 1.304 91 V CA 0.648 62.969 62.300 0.036 0.000 1.298 91 V CB -0.403 31.446 31.823 0.043 0.000 1.093 91 V HN 1.093 nan 8.190 nan 0.000 0.489 92 R N 0.822 121.323 120.500 0.003 0.000 3.157 92 R HA -0.175 4.165 4.340 0.000 0.000 0.259 92 R C -0.648 175.635 176.300 -0.028 0.000 1.018 92 R CA 0.601 56.692 56.100 -0.015 0.000 0.678 92 R CB -0.996 29.291 30.300 -0.021 0.000 1.225 92 R HN 0.422 nan 8.270 nan 0.000 0.408 93 K N -1.053 119.338 120.400 -0.016 0.000 2.610 93 K HA 0.479 4.799 4.320 0.000 0.000 0.267 93 K C -0.004 176.583 176.600 -0.023 0.000 0.943 93 K CA 0.195 56.469 56.287 -0.023 0.000 0.862 93 K CB 1.157 33.662 32.500 0.008 0.000 1.376 93 K HN 0.115 nan 8.250 nan 0.000 0.412 94 A N 2.051 124.850 122.820 -0.036 0.000 1.903 94 A HA 0.176 4.496 4.320 0.000 0.000 0.213 94 A C -0.052 177.474 177.584 -0.098 0.000 1.185 94 A CA 1.263 53.272 52.037 -0.048 0.000 0.628 94 A CB -0.039 18.944 19.000 -0.030 0.000 0.830 94 A HN 0.340 nan 8.150 nan 0.000 0.446 95 K N -0.378 119.941 120.400 -0.135 0.000 2.413 95 K HA 0.594 4.914 4.320 0.000 0.000 0.257 95 K C -1.320 175.127 176.600 -0.255 0.000 0.946 95 K CA -0.233 55.842 56.287 -0.353 0.000 0.823 95 K CB 1.511 33.698 32.500 -0.521 0.000 1.109 95 K HN 0.055 nan 8.250 nan 0.000 0.427 96 L N 4.579 125.630 121.223 -0.286 0.000 2.923 96 L HA 0.291 4.631 4.340 0.000 0.000 0.231 96 L C 0.192 176.935 176.870 -0.212 0.000 1.300 96 L CA 0.238 55.016 54.840 -0.103 0.000 1.184 96 L CB -0.673 41.279 42.059 -0.179 0.000 1.511 96 L HN 0.756 nan 8.230 nan 0.000 0.448 97 Y N -1.205 119.147 120.300 0.086 0.000 2.337 97 Y HA -0.257 4.293 4.550 0.000 0.000 0.293 97 Y C 2.085 177.990 175.900 0.008 0.000 1.123 97 Y CA 0.636 58.752 58.100 0.026 0.000 1.201 97 Y CB -0.253 38.244 38.460 0.062 0.000 1.011 97 Y HN 0.529 nan 8.280 nan 0.000 0.545 98 Y N -1.722 118.654 120.300 0.127 0.000 2.556 98 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 98 Y C 1.544 177.472 175.900 0.048 0.000 1.149 98 Y CA 0.369 58.512 58.100 0.072 0.000 1.329 98 Y CB -0.748 37.736 38.460 0.040 0.000 0.975 98 Y HN 0.088 nan 8.280 nan 0.000 0.561 99 L N 0.654 121.505 121.223 -0.620 0.000 2.645 99 L HA 0.114 4.454 4.340 0.000 0.000 0.235 99 L C 1.485 178.247 176.870 -0.181 0.000 1.150 99 L CA 0.669 55.210 54.840 -0.498 0.000 0.911 99 L CB -0.709 41.015 42.059 -0.559 0.000 1.077 99 L HN 0.276 nan 8.230 nan 0.000 0.438 100 R N 1.488 121.943 120.500 -0.076 0.000 2.094 100 R HA -0.089 4.251 4.340 0.000 0.000 0.214 100 R C 0.578 176.868 176.300 -0.015 0.000 1.174 100 R CA 0.950 57.041 56.100 -0.015 0.000 0.919 100 R CB -0.422 29.894 30.300 0.026 0.000 0.795 100 R HN 0.189 nan 8.270 nan 0.000 0.465 101 E N 1.538 121.741 120.200 0.005 0.000 2.323 101 E HA 0.030 4.380 4.350 0.000 0.000 0.313 101 E C 0.300 176.904 176.600 0.006 0.000 1.236 101 E CA 0.254 56.659 56.400 0.008 0.000 1.333 101 E CB 0.015 29.726 29.700 0.019 0.000 1.138 101 E HN 0.109 nan 8.360 nan 0.000 0.492 102 R N 0.538 121.031 120.500 -0.011 0.000 2.191 102 R HA 0.252 4.592 4.340 0.000 0.000 0.187 102 R C -0.037 176.258 176.300 -0.009 0.000 1.078 102 R CA 0.917 57.009 56.100 -0.012 0.000 1.139 102 R CB -0.428 29.845 30.300 -0.046 0.000 1.120 102 R HN 0.478 nan 8.270 nan 0.000 0.536 103 T N -0.385 114.159 114.554 -0.016 0.000 0.541 103 T HA -0.136 4.214 4.350 0.000 0.000 0.774 103 T C 0.496 175.189 174.700 -0.012 0.000 0.992 103 T CA 0.339 62.432 62.100 -0.012 0.000 4.077 103 T CB -0.842 68.023 68.868 -0.005 0.000 2.303 103 T HN 0.553 nan 8.240 nan 0.000 0.398 104 G N 0.640 109.434 108.800 -0.010 0.000 2.583 104 G HA2 0.240 4.200 3.960 0.000 0.000 0.230 104 G HA3 0.240 4.200 3.960 0.000 0.000 0.230 104 G C 0.911 175.808 174.900 -0.005 0.000 1.249 104 G CA 0.743 45.838 45.100 -0.009 0.000 0.857 104 G HN 1.055 nan 8.290 nan 0.000 0.569 105 K N -0.077 120.320 120.400 -0.004 0.000 9.127 105 K HA -0.361 3.959 4.320 0.000 0.000 0.501 105 K C 2.230 178.832 176.600 0.004 0.000 0.371 105 K CA 2.515 58.802 56.287 0.001 0.000 1.951 105 K CB -1.857 30.644 32.500 0.002 0.000 0.721 105 K HN 1.062 nan 8.250 nan 0.000 1.023 106 A N 0.654 123.477 122.820 0.005 0.000 2.066 106 A HA 0.259 4.579 4.320 0.000 0.000 0.218 106 A C 2.206 179.795 177.584 0.008 0.000 1.157 106 A CA 2.188 54.233 52.037 0.013 0.000 0.670 106 A CB -0.270 18.739 19.000 0.015 0.000 0.804 106 A HN 0.563 nan 8.150 nan 0.000 0.453 107 A N -0.497 122.317 122.820 -0.010 0.000 2.095 107 A HA 0.186 4.506 4.320 0.000 0.000 0.212 107 A C 1.221 178.788 177.584 -0.028 0.000 1.162 107 A CA -0.303 51.714 52.037 -0.034 0.000 0.753 107 A CB -0.175 18.799 19.000 -0.042 0.000 0.840 107 A HN 0.443 nan 8.150 nan 0.000 0.468 108 R N 0.797 121.290 120.500 -0.011 0.000 2.504 108 R HA 0.005 4.345 4.340 0.000 0.000 0.302 108 R C -0.552 175.748 176.300 -0.001 0.000 0.893 108 R CA 0.669 56.766 56.100 -0.006 0.000 1.138 108 R CB -0.439 29.862 30.300 0.001 0.000 0.880 108 R HN 0.635 nan 8.270 nan 0.000 0.415 109 I N 0.539 121.104 120.570 -0.008 0.000 2.354 109 I HA 0.360 4.530 4.170 0.000 0.000 0.292 109 I C -0.325 175.794 176.117 0.003 0.000 0.989 109 I CA -1.408 59.892 61.300 -0.000 0.000 1.188 109 I CB 1.624 39.612 38.000 -0.019 0.000 1.342 109 I HN 0.097 nan 8.210 nan 0.000 0.457 110 K N 4.604 125.012 120.400 0.012 0.000 2.489 110 K HA 0.052 4.372 4.320 0.000 0.000 0.278 110 K C 0.268 176.869 176.600 0.002 0.000 1.000 110 K CA 0.099 56.391 56.287 0.008 0.000 1.012 110 K CB 0.351 32.858 32.500 0.011 0.000 0.903 110 K HN 0.726 nan 8.250 nan 0.000 0.485 111 E N 1.768 121.968 120.200 0.000 0.000 2.569 111 E HA -0.016 4.334 4.350 0.000 0.000 0.258 111 E C 0.808 177.407 176.600 -0.002 0.000 1.390 111 E CA -0.010 56.389 56.400 -0.002 0.000 1.049 111 E CB 0.250 29.949 29.700 -0.001 0.000 1.009 111 E HN 0.416 nan 8.360 nan 0.000 0.580 112 R N -0.468 120.030 120.500 -0.002 0.000 2.041 112 R HA 0.173 4.513 4.340 0.000 0.000 0.221 112 R C -0.034 176.266 176.300 -0.000 0.000 1.196 112 R CA 0.811 56.910 56.100 -0.002 0.000 0.969 112 R CB -0.614 29.685 30.300 -0.001 0.000 0.858 112 R HN 0.591 nan 8.270 nan 0.000 0.444 113 L N 1.464 122.687 121.223 0.000 0.000 3.133 113 L HA -0.221 4.119 4.340 0.000 0.000 0.697 113 L C -1.557 175.313 176.870 0.000 0.000 1.093 113 L CA 0.804 55.644 54.840 0.000 0.000 1.305 113 L CB -1.172 40.888 42.059 0.000 0.000 1.841 113 L HN 0.636 nan 8.230 nan 0.000 0.896 114 N N 0.000 118.700 118.700 0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667