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 1rmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE NCSKIHLSTK LLAVDFPAHF VKSISCQICE HILADPVETS CKHLFCRICI DATA SEQUENCE LRCLKVMGSY CPSCRYPCFP TDLESPVKSF LNILNSLMVK CPAQDCNEEV DATA SEQUENCE SLEKYNHHVS SHKESK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.478 175.510 -0.054 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.508 38.487 0.034 0.000 1.341 2 C N -2.368 116.891 119.300 -0.068 0.000 2.511 2 C HA 0.233 4.693 4.460 0.001 0.000 0.277 2 C C 2.256 177.032 174.990 -0.357 0.000 1.451 2 C CA 0.588 59.419 59.018 -0.310 0.000 1.735 2 C CB -1.581 25.930 27.740 -0.382 0.000 1.704 2 C HN 0.646 nan 8.230 nan 0.000 0.571 3 S N 0.769 116.419 115.700 -0.084 0.000 2.447 3 S HA -0.072 4.399 4.470 0.001 0.000 0.233 3 S C 1.976 176.499 174.600 -0.128 0.000 1.006 3 S CA 1.083 59.217 58.200 -0.109 0.000 0.957 3 S CB -0.284 62.986 63.200 0.117 0.000 0.773 3 S HN 0.771 nan 8.310 nan 0.000 0.507 4 K N 0.579 120.914 120.400 -0.107 0.000 2.296 4 K HA 0.094 4.414 4.320 0.001 0.000 0.200 4 K C 1.599 178.151 176.600 -0.079 0.000 1.048 4 K CA 1.182 57.427 56.287 -0.071 0.000 0.966 4 K CB -0.027 32.440 32.500 -0.055 0.000 0.754 4 K HN 0.617 nan 8.250 nan 0.000 0.466 5 I N -3.924 116.554 120.570 -0.153 0.000 4.288 5 I HA 0.158 4.329 4.170 0.001 0.000 0.331 5 I C 0.267 176.399 176.117 0.024 0.000 1.322 5 I CA -0.423 60.822 61.300 -0.092 0.000 1.149 5 I CB 0.131 38.052 38.000 -0.132 0.000 1.112 5 I HN -0.075 nan 8.210 nan 0.000 0.403 6 H N 1.267 120.209 119.070 -0.214 0.000 2.533 6 H HA 0.586 5.142 4.556 0.001 0.000 0.343 6 H C -1.157 173.964 175.328 -0.344 0.000 1.160 6 H CA -1.152 54.706 56.048 -0.318 0.000 1.218 6 H CB 2.705 32.147 29.762 -0.534 0.000 1.566 6 H HN -0.028 nan 8.280 nan 0.000 0.522 7 L N 1.412 122.581 121.223 -0.091 0.000 2.312 7 L HA 0.149 4.490 4.340 0.001 0.000 0.281 7 L C 0.380 177.254 176.870 0.006 0.000 1.070 7 L CA 0.172 54.957 54.840 -0.092 0.000 0.805 7 L CB 1.542 43.492 42.059 -0.181 0.000 1.174 7 L HN 0.524 nan 8.230 nan 0.000 0.434 8 S N 0.609 116.345 115.700 0.060 0.000 2.565 8 S HA 0.130 4.600 4.470 0.001 0.000 0.276 8 S C 1.375 176.019 174.600 0.074 0.000 1.326 8 S CA 0.083 58.374 58.200 0.150 0.000 1.045 8 S CB 0.723 63.999 63.200 0.126 0.000 0.918 8 S HN 0.823 nan 8.310 nan 0.000 0.505 9 T N 1.756 116.357 114.554 0.078 0.000 3.025 9 T HA -0.101 4.250 4.350 0.001 0.000 0.270 9 T C 1.412 176.144 174.700 0.053 0.000 1.126 9 T CA 1.200 63.332 62.100 0.053 0.000 1.105 9 T CB -0.416 68.480 68.868 0.047 0.000 0.884 9 T HN 0.831 nan 8.240 nan 0.000 0.522 10 K N 1.168 121.598 120.400 0.049 0.000 2.486 10 K HA 0.136 4.457 4.320 0.001 0.000 0.194 10 K C 1.728 178.348 176.600 0.033 0.000 1.033 10 K CA 0.406 56.718 56.287 0.041 0.000 1.004 10 K CB -0.388 32.135 32.500 0.038 0.000 0.798 10 K HN 0.382 nan 8.250 nan 0.000 0.495 11 L N 1.404 122.642 121.223 0.026 0.000 2.591 11 L HA 0.170 4.511 4.340 0.001 0.000 0.228 11 L C 0.686 177.563 176.870 0.012 0.000 1.133 11 L CA -0.213 54.636 54.840 0.014 0.000 0.880 11 L CB -0.169 41.882 42.059 -0.014 0.000 1.033 11 L HN 0.145 nan 8.230 nan 0.000 0.450 12 L N 0.203 121.445 121.223 0.030 0.000 2.499 12 L HA 0.012 4.353 4.340 0.001 0.000 0.273 12 L C 1.598 178.476 176.870 0.012 0.000 1.195 12 L CA -0.242 54.630 54.840 0.053 0.000 0.882 12 L CB 1.070 43.207 42.059 0.130 0.000 1.133 12 L HN 0.117 nan 8.230 nan 0.000 0.483 13 A N 4.425 127.242 122.820 -0.005 0.000 1.873 13 A HA -0.012 4.309 4.320 0.001 0.000 0.215 13 A C 0.901 178.414 177.584 -0.118 0.000 1.186 13 A CA 0.758 52.769 52.037 -0.044 0.000 0.616 13 A CB -0.197 18.782 19.000 -0.034 0.000 0.823 13 A HN 0.438 nan 8.150 nan 0.000 0.442 14 V N 1.224 121.001 119.914 -0.228 0.000 2.649 14 V HA 0.181 4.301 4.120 0.001 0.000 0.292 14 V C -0.121 175.691 176.094 -0.469 0.000 1.055 14 V CA -0.323 61.691 62.300 -0.476 0.000 1.023 14 V CB 1.334 32.573 31.823 -0.973 0.000 0.992 14 V HN 0.439 nan 8.190 nan 0.000 0.480 15 D N 3.440 123.629 120.400 -0.352 0.000 2.558 15 D HA 0.245 4.885 4.640 0.001 0.000 0.221 15 D C -0.254 175.964 176.300 -0.137 0.000 1.143 15 D CA -0.177 53.718 54.000 -0.175 0.000 1.010 15 D CB -0.368 40.373 40.800 -0.099 0.000 1.068 15 D HN 0.210 nan 8.370 nan 0.000 0.511 16 F N 1.835 121.824 119.950 0.066 0.000 2.440 16 F HA 0.332 4.859 4.527 0.001 0.000 0.323 16 F C -1.133 174.722 175.800 0.091 0.000 1.192 16 F CA -1.972 56.084 58.000 0.094 0.000 1.252 16 F CB -0.312 38.860 39.000 0.288 0.000 1.214 16 F HN 0.194 nan 8.300 nan 0.000 0.578 17 P HA 0.124 nan 4.420 nan 0.000 0.269 17 P C -0.105 177.295 177.300 0.166 0.000 1.215 17 P CA 0.112 63.310 63.100 0.163 0.000 0.780 17 P CB 0.720 32.503 31.700 0.137 0.000 0.898 18 A N 2.088 124.922 122.820 0.025 0.000 1.933 18 A HA -0.238 4.083 4.320 0.001 0.000 0.218 18 A C 1.741 179.350 177.584 0.042 0.000 1.175 18 A CA 1.553 53.584 52.037 -0.010 0.000 0.628 18 A CB -1.269 17.662 19.000 -0.117 0.000 0.814 18 A HN 0.610 nan 8.150 nan 0.000 0.444 19 H N -2.174 116.952 119.070 0.093 0.000 2.462 19 H HA -0.036 4.521 4.556 0.001 0.000 0.292 19 H C 1.754 177.128 175.328 0.077 0.000 1.049 19 H CA 1.218 57.306 56.048 0.067 0.000 1.334 19 H CB -0.494 29.305 29.762 0.062 0.000 1.404 19 H HN 0.630 nan 8.280 nan 0.000 0.544 20 F N 1.022 121.031 119.950 0.098 0.000 2.163 20 F HA -0.111 4.416 4.527 0.001 0.000 0.297 20 F C 2.171 177.961 175.800 -0.017 0.000 1.094 20 F CA 0.572 58.576 58.000 0.007 0.000 1.290 20 F CB -0.473 38.483 39.000 -0.073 0.000 1.017 20 F HN -0.149 nan 8.300 nan 0.000 0.483 21 V N 1.384 121.292 119.914 -0.010 0.000 2.392 21 V HA -0.317 3.804 4.120 0.001 0.000 0.249 21 V C 2.639 178.654 176.094 -0.131 0.000 1.059 21 V CA 2.229 64.483 62.300 -0.077 0.000 1.051 21 V CB -0.805 31.068 31.823 0.083 0.000 0.658 21 V HN 0.330 nan 8.190 nan 0.000 0.455 22 K N 0.840 121.208 120.400 -0.053 0.000 2.097 22 K HA -0.180 4.140 4.320 0.001 0.000 0.206 22 K C 2.391 178.924 176.600 -0.112 0.000 1.049 22 K CA 1.909 58.169 56.287 -0.045 0.000 0.933 22 K CB -0.257 32.267 32.500 0.040 0.000 0.717 22 K HN 0.633 nan 8.250 nan 0.000 0.442 23 S N 1.082 116.686 115.700 -0.161 0.000 2.423 23 S HA -0.142 4.328 4.470 0.001 0.000 0.231 23 S C 1.751 176.270 174.600 -0.135 0.000 1.014 23 S CA 1.087 59.186 58.200 -0.169 0.000 0.965 23 S CB -0.549 62.561 63.200 -0.150 0.000 0.785 23 S HN 0.421 nan 8.310 nan 0.000 0.495 24 I N -0.190 120.232 120.570 -0.247 0.000 3.904 24 I HA 0.459 4.629 4.170 0.001 0.000 0.333 24 I C -0.059 176.000 176.117 -0.098 0.000 1.361 24 I CA -0.754 60.465 61.300 -0.135 0.000 1.116 24 I CB -0.128 37.657 38.000 -0.358 0.000 1.028 24 I HN -0.037 nan 8.210 nan 0.000 0.398 25 S N 0.435 116.071 115.700 -0.106 0.000 2.608 25 S HA 0.408 4.878 4.470 0.001 0.000 0.291 25 S C -0.222 174.318 174.600 -0.100 0.000 1.146 25 S CA -0.709 57.443 58.200 -0.080 0.000 1.043 25 S CB 1.613 64.773 63.200 -0.067 0.000 1.037 25 S HN 0.484 nan 8.310 nan 0.000 0.520 26 C N 3.466 122.727 119.300 -0.064 0.000 2.627 26 C HA 0.173 4.634 4.460 0.001 0.000 0.404 26 C C 1.598 176.552 174.990 -0.060 0.000 1.340 26 C CA -0.295 58.688 59.018 -0.058 0.000 1.758 26 C CB -0.710 27.056 27.740 0.044 0.000 2.501 26 C HN 0.810 nan 8.230 nan 0.000 0.588 27 Q N 3.914 123.604 119.800 -0.184 0.000 2.500 27 Q HA 0.002 4.343 4.340 0.001 0.000 0.213 27 Q C 1.434 177.535 176.000 0.168 0.000 0.974 27 Q CA 1.308 57.063 55.803 -0.080 0.000 0.918 27 Q CB 0.074 28.639 28.738 -0.289 0.000 0.980 27 Q HN 0.889 nan 8.270 nan 0.000 0.505 28 I N -0.891 119.841 120.570 0.269 0.000 3.098 28 I HA -0.139 4.032 4.170 0.001 0.000 0.241 28 I C 2.248 178.415 176.117 0.083 0.000 1.081 28 I CA 0.668 62.083 61.300 0.191 0.000 1.487 28 I CB -0.175 37.947 38.000 0.205 0.000 1.366 28 I HN 0.205 nan 8.210 nan 0.000 0.463 29 C N -0.010 119.344 119.300 0.089 0.000 2.514 29 C HA 0.188 4.648 4.460 0.001 0.000 0.271 29 C C 1.324 176.197 174.990 -0.195 0.000 1.399 29 C CA -0.179 58.837 59.018 -0.003 0.000 1.765 29 C CB -0.939 26.909 27.740 0.181 0.000 1.893 29 C HN 0.683 nan 8.230 nan 0.000 0.531 30 E N -0.955 119.187 120.200 -0.097 0.000 3.799 30 E HA -0.251 4.099 4.350 0.001 0.000 0.320 30 E C -0.114 176.424 176.600 -0.103 0.000 0.760 30 E CA 1.184 57.513 56.400 -0.119 0.000 1.153 30 E CB -1.766 27.855 29.700 -0.132 0.000 1.589 30 E HN 0.883 nan 8.360 nan 0.000 0.448 31 H N -0.259 118.831 119.070 0.033 0.000 2.509 31 H HA 0.367 4.924 4.556 0.001 0.000 0.360 31 H C 0.913 176.211 175.328 -0.050 0.000 1.398 31 H CA -0.517 55.541 56.048 0.015 0.000 1.429 31 H CB 0.635 30.445 29.762 0.079 0.000 1.611 31 H HN -0.029 nan 8.280 nan 0.000 0.606 32 I N 1.964 122.582 120.570 0.080 0.000 2.598 32 I HA -0.107 4.064 4.170 0.001 0.000 0.284 32 I C 0.059 176.129 176.117 -0.079 0.000 1.140 32 I CA 0.121 61.406 61.300 -0.025 0.000 1.420 32 I CB 0.140 38.107 38.000 -0.055 0.000 1.387 32 I HN 0.201 nan 8.210 nan 0.000 0.553 33 L N 6.488 127.667 121.223 -0.073 0.000 2.678 33 L HA -0.036 4.304 4.340 0.001 0.000 0.285 33 L C 0.586 177.380 176.870 -0.127 0.000 1.233 33 L CA 0.271 55.060 54.840 -0.085 0.000 0.920 33 L CB -0.047 42.004 42.059 -0.014 0.000 1.176 33 L HN 0.729 nan 8.230 nan 0.000 0.495 34 A N 3.146 125.843 122.820 -0.206 0.000 2.285 34 A HA 0.450 4.771 4.320 0.001 0.000 0.310 34 A C -0.026 177.526 177.584 -0.052 0.000 1.266 34 A CA -0.441 51.496 52.037 -0.168 0.000 0.832 34 A CB 0.742 19.537 19.000 -0.341 0.000 1.163 34 A HN 0.808 nan 8.150 nan 0.000 0.499 35 D N 1.914 122.314 120.400 0.001 0.000 2.828 35 D HA -0.097 4.544 4.640 0.001 0.000 0.241 35 D C -2.208 174.120 176.300 0.048 0.000 1.142 35 D CA 0.776 54.797 54.000 0.036 0.000 0.755 35 D CB -0.527 40.305 40.800 0.053 0.000 1.014 35 D HN 0.411 nan 8.370 nan 0.000 0.420 36 P HA 0.213 nan 4.420 nan 0.000 0.271 36 P C -0.096 177.251 177.300 0.078 0.000 1.216 36 P CA -0.345 62.797 63.100 0.070 0.000 0.776 36 P CB 1.304 33.065 31.700 0.101 0.000 0.881 37 V N -0.622 119.345 119.914 0.090 0.000 2.876 37 V HA 0.609 4.730 4.120 0.001 0.000 0.312 37 V C -0.538 175.612 176.094 0.094 0.000 1.085 37 V CA -1.140 61.216 62.300 0.092 0.000 0.945 37 V CB 2.115 34.002 31.823 0.107 0.000 1.017 37 V HN 0.566 nan 8.190 nan 0.000 0.428 38 E N 2.044 122.283 120.200 0.065 0.000 2.171 38 E HA 0.578 4.929 4.350 0.001 0.000 0.271 38 E C 0.011 176.663 176.600 0.088 0.000 0.916 38 E CA -0.478 55.947 56.400 0.042 0.000 0.774 38 E CB 1.832 31.512 29.700 -0.035 0.000 1.128 38 E HN 1.081 nan 8.360 nan 0.000 0.403 39 T N 1.199 115.839 114.554 0.144 0.000 2.828 39 T HA 0.109 4.460 4.350 0.001 0.000 0.290 39 T C 1.172 175.926 174.700 0.091 0.000 1.019 39 T CA -0.383 61.812 62.100 0.158 0.000 1.031 39 T CB 1.388 70.415 68.868 0.265 0.000 1.001 39 T HN 0.354 nan 8.240 nan 0.000 0.531 40 S N 0.234 116.001 115.700 0.111 0.000 2.400 40 S HA -0.130 4.340 4.470 0.001 0.000 0.232 40 S C 1.994 176.619 174.600 0.042 0.000 1.025 40 S CA 1.348 59.603 58.200 0.091 0.000 0.993 40 S CB -0.944 62.345 63.200 0.148 0.000 0.808 40 S HN 0.958 nan 8.310 nan 0.000 0.478 41 C N 1.322 120.655 119.300 0.055 0.000 2.509 41 C HA 0.419 4.879 4.460 0.001 0.000 0.301 41 C C 0.578 175.350 174.990 -0.364 0.000 1.317 41 C CA -0.954 58.011 59.018 -0.088 0.000 1.667 41 C CB -1.390 26.382 27.740 0.054 0.000 1.717 41 C HN 0.386 nan 8.230 nan 0.000 0.595 42 K N -0.373 119.879 120.400 -0.247 0.000 3.160 42 K HA -0.212 4.109 4.320 0.001 0.000 0.280 42 K C -0.614 175.738 176.600 -0.414 0.000 1.154 42 K CA 1.231 57.329 56.287 -0.315 0.000 0.822 42 K CB -2.468 29.840 32.500 -0.320 0.000 1.239 42 K HN 0.843 nan 8.250 nan 0.000 0.489 43 H N -0.467 118.562 119.070 -0.068 0.000 2.499 43 H HA 0.589 5.146 4.556 0.001 0.000 0.340 43 H C 0.474 175.615 175.328 -0.312 0.000 1.148 43 H CA -0.921 55.021 56.048 -0.177 0.000 1.215 43 H CB 1.297 31.037 29.762 -0.036 0.000 1.529 43 H HN -0.027 nan 8.280 nan 0.000 0.510 44 L N 3.195 124.128 121.223 -0.483 0.000 2.325 44 L HA 0.510 4.851 4.340 0.001 0.000 0.278 44 L C -1.139 175.134 176.870 -0.994 0.000 1.023 44 L CA -0.510 54.017 54.840 -0.521 0.000 0.811 44 L CB 0.807 42.658 42.059 -0.346 0.000 1.249 44 L HN 0.514 nan 8.230 nan 0.000 0.431 45 F N -0.641 119.314 119.950 0.009 0.000 2.654 45 F HA 0.328 4.855 4.527 0.001 0.000 0.308 45 F C -0.171 175.638 175.800 0.016 0.000 1.108 45 F CA -0.899 57.108 58.000 0.013 0.000 0.957 45 F CB 1.040 40.051 39.000 0.020 0.000 1.309 45 F HN 0.309 nan 8.300 nan 0.000 0.446 46 C N 1.878 121.294 119.300 0.192 0.000 2.642 46 C HA 0.168 4.629 4.460 0.001 0.000 0.420 46 C C 2.269 177.350 174.990 0.152 0.000 1.349 46 C CA -0.343 58.742 59.018 0.111 0.000 1.821 46 C CB 0.232 28.019 27.740 0.079 0.000 2.637 46 C HN 1.030 nan 8.230 nan 0.000 0.605 47 R N 2.709 123.279 120.500 0.116 0.000 2.140 47 R HA -0.207 4.134 4.340 0.001 0.000 0.250 47 R C 1.789 178.145 176.300 0.093 0.000 1.150 47 R CA 2.650 58.810 56.100 0.101 0.000 0.966 47 R CB -0.552 29.797 30.300 0.081 0.000 0.869 47 R HN 0.888 nan 8.270 nan 0.000 0.445 48 I N -2.681 117.956 120.570 0.112 0.000 2.500 48 I HA -0.111 4.060 4.170 0.001 0.000 0.252 48 I C 1.759 177.929 176.117 0.089 0.000 1.142 48 I CA 1.037 62.395 61.300 0.096 0.000 1.451 48 I CB -0.562 37.501 38.000 0.106 0.000 1.093 48 I HN 0.087 nan 8.210 nan 0.000 0.430 49 C N 1.009 120.389 119.300 0.132 0.000 2.446 49 C HA -0.051 4.410 4.460 0.001 0.000 0.277 49 C C 2.731 177.732 174.990 0.018 0.000 1.275 49 C CA 0.539 59.623 59.018 0.111 0.000 1.727 49 C CB -0.868 26.985 27.740 0.188 0.000 2.010 49 C HN 0.664 nan 8.230 nan 0.000 0.486 50 I N 0.764 121.333 120.570 -0.002 0.000 2.252 50 I HA -0.099 4.072 4.170 0.001 0.000 0.245 50 I C 2.237 178.281 176.117 -0.122 0.000 1.102 50 I CA 1.555 62.753 61.300 -0.170 0.000 1.385 50 I CB -0.505 37.384 38.000 -0.184 0.000 1.064 50 I HN 0.251 nan 8.210 nan 0.000 0.414 51 L N 0.292 121.488 121.223 -0.045 0.000 2.127 51 L HA -0.194 4.146 4.340 0.001 0.000 0.211 51 L C 2.706 179.551 176.870 -0.043 0.000 1.089 51 L CA 1.216 56.034 54.840 -0.037 0.000 0.757 51 L CB -0.797 41.261 42.059 -0.002 0.000 0.899 51 L HN 0.284 nan 8.230 nan 0.000 0.434 52 R N -0.139 120.342 120.500 -0.032 0.000 2.090 52 R HA -0.133 4.207 4.340 0.001 0.000 0.228 52 R C 2.248 178.517 176.300 -0.052 0.000 1.110 52 R CA 1.717 57.800 56.100 -0.029 0.000 0.973 52 R CB -0.765 29.530 30.300 -0.008 0.000 0.869 52 R HN 0.362 nan 8.270 nan 0.000 0.440 53 C N 0.683 119.935 119.300 -0.080 0.000 2.435 53 C HA 0.027 4.488 4.460 0.001 0.000 0.279 53 C C 2.755 177.675 174.990 -0.117 0.000 1.321 53 C CA 0.384 59.341 59.018 -0.102 0.000 1.752 53 C CB -0.910 26.737 27.740 -0.155 0.000 1.959 53 C HN 0.445 nan 8.230 nan 0.000 0.500 54 L N 0.209 121.349 121.223 -0.138 0.000 2.156 54 L HA -0.116 4.225 4.340 0.001 0.000 0.208 54 L C 2.550 179.349 176.870 -0.119 0.000 1.095 54 L CA 1.323 56.066 54.840 -0.161 0.000 0.770 54 L CB -0.572 41.385 42.059 -0.171 0.000 0.914 54 L HN 0.383 nan 8.230 nan 0.000 0.439 55 K N 0.304 120.657 120.400 -0.078 0.000 1.992 55 K HA -0.114 4.206 4.320 0.001 0.000 0.210 55 K C 2.024 178.597 176.600 -0.045 0.000 1.036 55 K CA 1.475 57.730 56.287 -0.052 0.000 0.946 55 K CB -0.082 32.398 32.500 -0.033 0.000 0.742 55 K HN 0.157 nan 8.250 nan 0.000 0.442 56 V N -0.500 119.392 119.914 -0.037 0.000 2.594 56 V HA -0.166 3.954 4.120 0.001 0.000 0.253 56 V C 1.887 177.965 176.094 -0.027 0.000 1.069 56 V CA 1.381 63.664 62.300 -0.027 0.000 1.082 56 V CB -0.238 31.572 31.823 -0.021 0.000 0.680 56 V HN 0.314 nan 8.190 nan 0.000 0.469 57 M N 0.200 119.777 119.600 -0.038 0.000 2.653 57 M HA 0.520 5.001 4.480 0.001 0.000 0.259 57 M C 1.018 177.310 176.300 -0.015 0.000 1.244 57 M CA 1.204 56.489 55.300 -0.026 0.000 1.163 57 M CB 0.409 32.991 32.600 -0.031 0.000 1.309 57 M HN 0.711 nan 8.290 nan 0.000 0.509 58 G N -0.348 108.419 108.800 -0.055 0.000 2.351 58 G HA2 -0.039 3.921 3.960 0.001 0.000 0.353 58 G HA3 -0.039 3.921 3.960 0.001 0.000 0.353 58 G C -1.048 173.714 174.900 -0.231 0.000 1.358 58 G CA -0.885 44.167 45.100 -0.081 0.000 0.995 58 G HN 0.007 nan 8.290 nan 0.000 0.611 59 S N 0.995 116.404 115.700 -0.486 0.000 3.965 59 S HA 0.592 5.062 4.470 0.001 0.000 0.195 59 S C -1.067 172.883 174.600 -1.083 0.000 1.449 59 S CA -0.016 57.690 58.200 -0.822 0.000 0.965 59 S CB -0.528 62.016 63.200 -1.094 0.000 1.459 59 S HN 0.421 nan 8.310 nan 0.000 0.476 60 Y N -0.751 119.385 120.300 -0.274 0.000 2.513 60 Y HA 0.336 4.887 4.550 0.001 0.000 0.340 60 Y C 0.214 176.025 175.900 -0.147 0.000 1.055 60 Y CA -1.727 56.266 58.100 -0.178 0.000 1.020 60 Y CB 0.558 38.949 38.460 -0.115 0.000 1.301 60 Y HN 0.288 nan 8.280 nan 0.000 0.453 61 C N 5.496 124.861 119.300 0.108 0.000 2.648 61 C HA 0.167 4.627 4.460 0.001 0.000 0.415 61 C C -1.124 173.877 174.990 0.019 0.000 1.366 61 C CA -1.217 57.829 59.018 0.047 0.000 1.756 61 C CB 0.108 27.969 27.740 0.202 0.000 2.549 61 C HN 0.703 nan 8.230 nan 0.000 0.597 62 P HA -0.081 nan 4.420 nan 0.000 0.218 62 P C 1.626 178.947 177.300 0.035 0.000 1.148 62 P CA 1.446 64.526 63.100 -0.033 0.000 0.822 62 P CB 0.138 31.783 31.700 -0.092 0.000 0.784 63 S N -0.761 114.983 115.700 0.074 0.000 2.335 63 S HA -0.110 4.361 4.470 0.001 0.000 0.217 63 S C 1.939 176.460 174.600 -0.132 0.000 1.032 63 S CA 1.630 59.763 58.200 -0.111 0.000 0.985 63 S CB -0.934 61.973 63.200 -0.488 0.000 0.896 63 S HN 0.383 nan 8.310 nan 0.000 0.445 64 C N -0.097 119.161 119.300 -0.070 0.000 3.228 64 C HA 0.591 5.052 4.460 0.001 0.000 0.290 64 C C 0.861 175.903 174.990 0.086 0.000 1.301 64 C CA -0.657 58.377 59.018 0.027 0.000 1.703 64 C CB -0.754 27.059 27.740 0.123 0.000 2.141 64 C HN 0.566 nan 8.230 nan 0.000 0.656 65 R N -2.349 118.211 120.500 0.100 0.000 3.936 65 R HA -0.210 4.131 4.340 0.001 0.000 0.366 65 R C -0.616 175.802 176.300 0.197 0.000 1.158 65 R CA 0.845 56.993 56.100 0.079 0.000 0.969 65 R CB -2.561 27.709 30.300 -0.050 0.000 1.504 65 R HN 0.711 nan 8.270 nan 0.000 0.538 66 Y N 1.723 122.105 120.300 0.136 0.000 2.299 66 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 66 Y C -1.926 174.120 175.900 0.245 0.000 1.164 66 Y CA -2.372 55.834 58.100 0.176 0.000 1.234 66 Y CB 0.837 39.378 38.460 0.134 0.000 1.219 66 Y HN -0.157 nan 8.280 nan 0.000 0.497 67 P HA -0.100 nan 4.420 nan 0.000 0.259 67 P C -1.117 176.096 177.300 -0.146 0.000 1.163 67 P CA 0.596 63.609 63.100 -0.145 0.000 0.760 67 P CB 0.098 31.718 31.700 -0.135 0.000 0.762 68 C N 6.024 125.061 119.300 -0.439 0.000 2.481 68 C HA 0.671 5.131 4.460 0.001 0.000 0.324 68 C C -1.329 173.253 174.990 -0.681 0.000 1.170 68 C CA -0.500 58.328 59.018 -0.317 0.000 1.361 68 C CB -0.586 27.059 27.740 -0.159 0.000 1.977 68 C HN 0.421 nan 8.230 nan 0.000 0.459 69 F N 5.265 125.176 119.950 -0.065 0.000 2.546 69 F HA 0.483 5.011 4.527 0.000 0.000 0.320 69 F C -1.576 174.201 175.800 -0.039 0.000 1.076 69 F CA -2.049 55.910 58.000 -0.068 0.000 0.928 69 F CB 1.375 40.335 39.000 -0.067 0.000 1.189 69 F HN 0.319 nan 8.300 nan 0.000 0.465 70 P HA -0.199 nan 4.420 nan 0.000 0.217 70 P C 1.699 179.048 177.300 0.082 0.000 1.151 70 P CA 1.832 64.972 63.100 0.067 0.000 0.849 70 P CB 0.117 31.850 31.700 0.054 0.000 0.787 71 T N -2.044 112.575 114.554 0.109 0.000 3.051 71 T HA -0.096 4.255 4.350 0.001 0.000 0.269 71 T C 1.229 175.974 174.700 0.074 0.000 1.127 71 T CA 1.065 63.209 62.100 0.072 0.000 1.107 71 T CB -0.768 68.126 68.868 0.043 0.000 0.898 71 T HN -0.007 nan 8.240 nan 0.000 0.517 72 D N 0.425 120.889 120.400 0.107 0.000 2.354 72 D HA 0.094 4.734 4.640 0.001 0.000 0.209 72 D C 0.020 176.368 176.300 0.080 0.000 1.015 72 D CA 0.029 54.088 54.000 0.098 0.000 0.867 72 D CB 0.086 40.968 40.800 0.137 0.000 0.933 72 D HN 0.297 nan 8.370 nan 0.000 0.520 73 L N 2.535 123.803 121.223 0.075 0.000 2.565 73 L HA 0.067 4.408 4.340 0.001 0.000 0.275 73 L C 0.862 177.768 176.870 0.061 0.000 1.137 73 L CA 0.515 55.399 54.840 0.073 0.000 0.915 73 L CB -0.162 41.939 42.059 0.070 0.000 1.232 73 L HN -0.177 nan 8.230 nan 0.000 0.473 74 E N 0.853 121.088 120.200 0.057 0.000 2.405 74 E HA 0.399 4.750 4.350 0.001 0.000 0.249 74 E C -0.505 176.122 176.600 0.046 0.000 1.028 74 E CA -0.547 55.880 56.400 0.045 0.000 0.897 74 E CB 1.697 31.418 29.700 0.035 0.000 1.262 74 E HN 0.347 nan 8.360 nan 0.000 0.442 75 S N 0.476 116.201 115.700 0.042 0.000 2.554 75 S HA 0.466 4.937 4.470 0.001 0.000 0.278 75 S C -2.389 172.238 174.600 0.046 0.000 1.242 75 S CA -1.388 56.842 58.200 0.049 0.000 1.051 75 S CB 0.518 63.748 63.200 0.049 0.000 0.986 75 S HN 0.066 nan 8.310 nan 0.000 0.502 76 P HA 0.076 nan 4.420 nan 0.000 0.270 76 P C -0.368 176.986 177.300 0.090 0.000 1.223 76 P CA -0.424 62.711 63.100 0.057 0.000 0.785 76 P CB 0.358 32.153 31.700 0.158 0.000 0.923 77 V N 2.328 122.285 119.914 0.072 0.000 3.209 77 V HA -0.141 3.979 4.120 0.001 0.000 0.305 77 V C 1.918 178.078 176.094 0.111 0.000 1.127 77 V CA 0.599 62.944 62.300 0.076 0.000 1.235 77 V CB 0.514 32.372 31.823 0.058 0.000 0.987 77 V HN 0.564 nan 8.190 nan 0.000 0.499 78 K N 2.930 123.374 120.400 0.073 0.000 2.032 78 K HA -0.111 4.210 4.320 0.001 0.000 0.209 78 K C 2.057 178.692 176.600 0.058 0.000 1.048 78 K CA 2.359 58.681 56.287 0.058 0.000 0.927 78 K CB -0.655 31.867 32.500 0.036 0.000 0.712 78 K HN 0.765 nan 8.250 nan 0.000 0.441 79 S N 0.013 115.752 115.700 0.065 0.000 2.400 79 S HA -0.127 4.344 4.470 0.001 0.000 0.232 79 S C 1.637 176.277 174.600 0.066 0.000 1.025 79 S CA 1.277 59.511 58.200 0.056 0.000 0.993 79 S CB -0.504 62.733 63.200 0.061 0.000 0.808 79 S HN 0.425 nan 8.310 nan 0.000 0.478 80 F N 2.226 122.175 119.950 -0.003 0.000 2.149 80 F HA 0.105 4.633 4.527 0.001 0.000 0.294 80 F C 1.773 177.566 175.800 -0.011 0.000 1.095 80 F CA 0.875 58.869 58.000 -0.009 0.000 1.276 80 F CB -0.418 38.567 39.000 -0.025 0.000 1.023 80 F HN 0.056 nan 8.300 nan 0.000 0.480 81 L N 0.314 121.520 121.223 -0.027 0.000 2.079 81 L HA -0.293 4.047 4.340 0.001 0.000 0.210 81 L C 2.014 178.789 176.870 -0.158 0.000 1.081 81 L CA 1.936 56.716 54.840 -0.101 0.000 0.752 81 L CB -1.015 41.054 42.059 0.018 0.000 0.896 81 L HN 0.291 nan 8.230 nan 0.000 0.433 82 N N 0.099 118.735 118.700 -0.108 0.000 2.120 82 N HA -0.153 4.587 4.740 0.001 0.000 0.188 82 N C 1.936 177.374 175.510 -0.120 0.000 1.024 82 N CA 0.947 53.947 53.050 -0.083 0.000 0.852 82 N CB -0.031 38.432 38.487 -0.040 0.000 1.003 82 N HN 0.279 nan 8.380 nan 0.000 0.424 83 I N 0.603 121.059 120.570 -0.190 0.000 2.252 83 I HA -0.219 3.952 4.170 0.001 0.000 0.245 83 I C 2.280 178.261 176.117 -0.227 0.000 1.102 83 I CA 0.637 61.831 61.300 -0.177 0.000 1.385 83 I CB -0.113 37.784 38.000 -0.171 0.000 1.064 83 I HN 0.162 nan 8.210 nan 0.000 0.414 84 L N 1.005 121.968 121.223 -0.433 0.000 1.994 84 L HA -0.181 4.160 4.340 0.001 0.000 0.208 84 L C 2.086 178.851 176.870 -0.175 0.000 1.071 84 L CA 1.963 56.580 54.840 -0.371 0.000 0.745 84 L CB -0.837 40.916 42.059 -0.509 0.000 0.892 84 L HN 0.192 nan 8.230 nan 0.000 0.431 85 N N -0.569 118.047 118.700 -0.140 0.000 2.519 85 N HA -0.103 4.637 4.740 0.001 0.000 0.186 85 N C 1.528 177.021 175.510 -0.027 0.000 1.062 85 N CA 1.232 54.245 53.050 -0.062 0.000 0.910 85 N CB -0.058 38.404 38.487 -0.042 0.000 0.958 85 N HN 0.433 nan 8.380 nan 0.000 0.445 86 S N 0.101 115.782 115.700 -0.032 0.000 2.517 86 S HA 0.218 4.689 4.470 0.001 0.000 0.214 86 S C 0.793 175.417 174.600 0.040 0.000 0.991 86 S CA -0.365 57.838 58.200 0.006 0.000 0.906 86 S CB 0.539 63.740 63.200 0.003 0.000 0.789 86 S HN 0.206 nan 8.310 nan 0.000 0.513 87 L N 2.954 124.201 121.223 0.041 0.000 2.615 87 L HA 0.020 4.360 4.340 0.001 0.000 0.284 87 L C 0.271 177.197 176.870 0.093 0.000 1.237 87 L CA 0.252 55.160 54.840 0.113 0.000 0.905 87 L CB -0.054 42.061 42.059 0.094 0.000 1.149 87 L HN 0.184 nan 8.230 nan 0.000 0.499 88 M N 4.393 124.062 119.600 0.116 0.000 2.180 88 M HA 0.320 4.801 4.480 0.001 0.000 0.358 88 M C -0.218 176.111 176.300 0.048 0.000 1.233 88 M CA -0.143 55.196 55.300 0.064 0.000 1.114 88 M CB 1.251 33.876 32.600 0.041 0.000 1.594 88 M HN 0.415 nan 8.290 nan 0.000 0.467 89 V N 4.270 124.202 119.914 0.031 0.000 2.656 89 V HA 0.478 4.598 4.120 0.001 0.000 0.307 89 V C -0.601 175.522 176.094 0.048 0.000 1.051 89 V CA -0.931 61.374 62.300 0.009 0.000 0.893 89 V CB 2.116 33.882 31.823 -0.094 0.000 0.999 89 V HN 0.848 nan 8.190 nan 0.000 0.426 90 K N 5.505 125.931 120.400 0.044 0.000 2.310 90 K HA 0.330 4.651 4.320 0.001 0.000 0.290 90 K C -0.129 176.552 176.600 0.134 0.000 1.077 90 K CA -0.175 56.151 56.287 0.066 0.000 0.922 90 K CB 0.671 33.196 32.500 0.042 0.000 1.057 90 K HN 0.860 nan 8.250 nan 0.000 0.479 91 C N 6.312 125.726 119.300 0.190 0.000 2.633 91 C HA 0.129 4.589 4.460 0.001 0.000 0.415 91 C C -0.754 174.356 174.990 0.200 0.000 1.393 91 C CA -1.398 57.801 59.018 0.302 0.000 1.700 91 C CB -0.216 27.726 27.740 0.336 0.000 2.541 91 C HN 0.751 nan 8.230 nan 0.000 0.603 92 P HA 0.153 nan 4.420 nan 0.000 0.255 92 P C 0.273 177.608 177.300 0.058 0.000 1.248 92 P CA 0.275 63.435 63.100 0.100 0.000 0.807 92 P CB -0.144 31.610 31.700 0.089 0.000 1.150 93 A N 0.862 123.708 122.820 0.043 0.000 2.520 93 A HA 0.008 4.329 4.320 0.001 0.000 0.245 93 A C 0.565 178.158 177.584 0.015 0.000 1.072 93 A CA -0.137 51.861 52.037 -0.065 0.000 0.761 93 A CB -0.452 18.349 19.000 -0.331 0.000 1.004 93 A HN 0.263 nan 8.150 nan 0.000 0.499 94 Q N 1.677 121.474 119.800 -0.005 0.000 2.398 94 Q HA -0.075 4.265 4.340 0.001 0.000 0.329 94 Q C -0.097 175.932 176.000 0.047 0.000 1.079 94 Q CA 1.297 57.111 55.803 0.019 0.000 1.041 94 Q CB -0.051 28.689 28.738 0.003 0.000 1.084 94 Q HN 0.865 nan 8.270 nan 0.000 0.386 95 D N 0.780 121.210 120.400 0.050 0.000 2.978 95 D HA -0.235 4.405 4.640 0.001 0.000 0.205 95 D C -0.405 175.942 176.300 0.078 0.000 1.093 95 D CA 1.079 55.111 54.000 0.055 0.000 1.006 95 D CB -1.265 39.562 40.800 0.044 0.000 1.116 95 D HN 0.603 nan 8.370 nan 0.000 0.419 96 C N 2.121 121.493 119.300 0.120 0.000 2.499 96 C HA 0.293 4.754 4.460 0.001 0.000 0.386 96 C C 0.746 175.805 174.990 0.116 0.000 1.293 96 C CA -0.425 58.690 59.018 0.161 0.000 1.884 96 C CB -0.238 27.698 27.740 0.326 0.000 2.509 96 C HN 0.135 nan 8.230 nan 0.000 0.566 97 N N 4.857 123.604 118.700 0.079 0.000 2.699 97 N HA 0.200 4.941 4.740 0.001 0.000 0.317 97 N C -0.684 174.844 175.510 0.030 0.000 1.661 97 N CA -0.067 53.013 53.050 0.050 0.000 0.979 97 N CB 0.545 39.052 38.487 0.033 0.000 1.329 97 N HN 0.752 nan 8.380 nan 0.000 0.497 98 E N 0.942 121.159 120.200 0.029 0.000 2.195 98 E HA 0.308 4.659 4.350 0.001 0.000 0.271 98 E C -0.657 175.899 176.600 -0.073 0.000 0.923 98 E CA -0.274 56.100 56.400 -0.043 0.000 0.790 98 E CB 2.117 31.758 29.700 -0.099 0.000 1.155 98 E HN 0.226 nan 8.360 nan 0.000 0.402 99 E N 1.484 121.639 120.200 -0.075 0.000 2.187 99 E HA 0.450 4.801 4.350 0.001 0.000 0.268 99 E C -0.640 175.922 176.600 -0.064 0.000 0.896 99 E CA -0.794 55.580 56.400 -0.044 0.000 0.766 99 E CB 2.221 31.910 29.700 -0.017 0.000 1.142 99 E HN 0.267 nan 8.360 nan 0.000 0.408 100 V N -0.834 119.066 119.914 -0.024 0.000 3.159 100 V HA 0.607 4.728 4.120 0.001 0.000 0.308 100 V C 0.049 176.187 176.094 0.073 0.000 1.190 100 V CA -1.138 61.166 62.300 0.007 0.000 1.037 100 V CB 1.605 33.414 31.823 -0.023 0.000 1.060 100 V HN 0.746 nan 8.190 nan 0.000 0.437 101 S N 1.555 117.298 115.700 0.072 0.000 2.593 101 S HA 0.283 4.753 4.470 0.001 0.000 0.269 101 S C 0.890 175.550 174.600 0.100 0.000 1.334 101 S CA 0.177 58.420 58.200 0.070 0.000 1.015 101 S CB 1.013 64.245 63.200 0.054 0.000 0.912 101 S HN 1.262 nan 8.310 nan 0.000 0.541 102 L N 1.683 122.940 121.223 0.057 0.000 2.079 102 L HA -0.125 4.216 4.340 0.001 0.000 0.210 102 L C 2.668 179.595 176.870 0.095 0.000 1.081 102 L CA 2.415 57.280 54.840 0.042 0.000 0.752 102 L CB -1.034 41.016 42.059 -0.015 0.000 0.896 102 L HN 0.988 nan 8.230 nan 0.000 0.433 103 E N -1.328 118.916 120.200 0.075 0.000 2.208 103 E HA -0.210 4.140 4.350 0.001 0.000 0.193 103 E C 1.637 178.307 176.600 0.116 0.000 0.988 103 E CA 0.968 57.415 56.400 0.079 0.000 0.828 103 E CB -0.297 29.428 29.700 0.043 0.000 0.763 103 E HN 0.467 nan 8.360 nan 0.000 0.478 104 K N -0.385 120.098 120.400 0.138 0.000 2.404 104 K HA 0.027 4.348 4.320 0.001 0.000 0.194 104 K C 1.147 177.894 176.600 0.245 0.000 1.023 104 K CA -0.119 56.269 56.287 0.169 0.000 1.094 104 K CB 0.063 32.641 32.500 0.131 0.000 0.841 104 K HN 0.117 nan 8.250 nan 0.000 0.523 105 Y N 2.476 122.845 120.300 0.115 0.000 2.089 105 Y HA -0.261 4.290 4.550 0.001 0.000 0.282 105 Y C 1.626 177.626 175.900 0.166 0.000 1.139 105 Y CA 1.790 59.972 58.100 0.138 0.000 1.123 105 Y CB -0.102 38.415 38.460 0.094 0.000 0.980 105 Y HN 0.077 nan 8.280 nan 0.000 0.493 106 N N -0.735 118.103 118.700 0.230 0.000 2.192 106 N HA -0.235 4.506 4.740 0.001 0.000 0.188 106 N C 1.682 177.224 175.510 0.052 0.000 1.013 106 N CA 1.761 54.874 53.050 0.106 0.000 0.863 106 N CB -0.685 37.890 38.487 0.147 0.000 0.990 106 N HN 0.560 nan 8.380 nan 0.000 0.430 107 H N -0.714 118.374 119.070 0.029 0.000 2.395 107 H HA -0.043 4.514 4.556 0.001 0.000 0.299 107 H C 2.080 177.402 175.328 -0.009 0.000 1.070 107 H CA 1.811 57.868 56.048 0.014 0.000 1.356 107 H CB -0.215 29.568 29.762 0.034 0.000 1.401 107 H HN 0.412 nan 8.280 nan 0.000 0.524 108 H N 0.081 119.050 119.070 -0.169 0.000 2.357 108 H HA -0.083 4.474 4.556 0.001 0.000 0.301 108 H C 2.293 177.495 175.328 -0.209 0.000 1.082 108 H CA 2.542 58.452 56.048 -0.230 0.000 1.342 108 H CB -0.458 29.212 29.762 -0.154 0.000 1.389 108 H HN 0.260 nan 8.280 nan 0.000 0.511 109 V N -0.662 119.060 119.914 -0.319 0.000 2.261 109 V HA -0.241 3.880 4.120 0.001 0.000 0.246 109 V C 2.538 178.519 176.094 -0.189 0.000 1.047 109 V CA 2.215 64.354 62.300 -0.268 0.000 1.015 109 V CB -1.583 30.061 31.823 -0.299 0.000 0.642 109 V HN 0.647 nan 8.190 nan 0.000 0.446 110 S N 2.701 118.288 115.700 -0.187 0.000 2.348 110 S HA -0.245 4.226 4.470 0.001 0.000 0.221 110 S C 2.142 176.631 174.600 -0.186 0.000 1.033 110 S CA 2.137 60.249 58.200 -0.147 0.000 1.010 110 S CB -1.432 61.703 63.200 -0.109 0.000 0.891 110 S HN 1.138 nan 8.310 nan 0.000 0.442 111 S N 0.726 116.228 115.700 -0.330 0.000 2.528 111 S HA -0.098 4.372 4.470 0.001 0.000 0.244 111 S C 0.797 175.235 174.600 -0.269 0.000 0.982 111 S CA 0.202 58.204 58.200 -0.330 0.000 0.953 111 S CB -1.184 61.721 63.200 -0.492 0.000 0.754 111 S HN 0.657 nan 8.310 nan 0.000 0.529 112 H N 2.129 120.999 119.070 -0.333 0.000 3.034 112 H HA 0.227 4.784 4.556 0.001 0.000 0.324 112 H C 0.313 175.541 175.328 -0.166 0.000 1.015 112 H CA 0.515 56.397 56.048 -0.277 0.000 1.429 112 H CB 0.533 30.124 29.762 -0.284 0.000 1.429 112 H HN 0.191 nan 8.280 nan 0.000 0.585 113 K N 3.980 124.366 120.400 -0.023 0.000 2.339 113 K HA 0.044 4.364 4.320 0.001 0.000 0.286 113 K C 0.022 176.630 176.600 0.013 0.000 1.050 113 K CA -0.137 56.140 56.287 -0.015 0.000 0.956 113 K CB 0.374 32.858 32.500 -0.028 0.000 0.990 113 K HN 0.560 nan 8.250 nan 0.000 0.475 114 E N 1.581 121.778 120.200 -0.005 0.000 2.351 114 E HA 0.089 4.439 4.350 0.001 0.000 0.255 114 E C 0.535 177.131 176.600 -0.006 0.000 1.188 114 E CA -0.433 55.962 56.400 -0.008 0.000 0.940 114 E CB 0.858 30.548 29.700 -0.016 0.000 1.094 114 E HN 0.627 nan 8.360 nan 0.000 0.474 115 S N 0.510 116.205 115.700 -0.008 0.000 2.396 115 S HA -0.081 4.390 4.470 0.001 0.000 0.204 115 S C 0.006 174.602 174.600 -0.007 0.000 1.060 115 S CA 0.570 58.766 58.200 -0.006 0.000 1.098 115 S CB -0.211 62.984 63.200 -0.008 0.000 1.022 115 S HN 0.423 nan 8.310 nan 0.000 0.413 116 K N 0.000 120.396 120.400 -0.007 0.000 2.780 116 K HA 0.000 4.321 4.320 0.001 0.000 0.191 116 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 116 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543