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 2wdg_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N 0.908 115.462 114.554 -0.001 0.000 2.704 6 T HA -0.158 4.192 4.350 -0.000 0.000 0.251 6 T C 1.609 176.309 174.700 -0.001 0.000 1.019 6 T CA 0.103 62.203 62.100 -0.001 0.000 1.146 6 T CB 0.296 69.164 68.868 -0.001 0.000 1.043 6 T HN 0.185 nan 8.240 nan 0.000 0.466 7 I N 3.801 124.371 120.570 -0.001 0.000 2.113 7 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 7 I C 2.638 178.754 176.117 -0.001 0.000 1.057 7 I CA 2.408 63.707 61.300 -0.001 0.000 1.314 7 I CB -1.733 36.267 38.000 -0.001 0.000 1.022 7 I HN 0.933 nan 8.210 nan 0.000 0.408 8 N N 0.259 118.959 118.700 -0.000 0.000 2.091 8 N HA -0.268 4.472 4.740 -0.000 0.000 0.193 8 N C 1.845 177.355 175.510 -0.000 0.000 1.021 8 N CA 1.379 54.429 53.050 -0.000 0.000 0.862 8 N CB 0.057 38.543 38.487 -0.000 0.000 1.018 8 N HN 0.498 nan 8.380 nan 0.000 0.429 9 Q N 0.196 119.996 119.800 -0.000 0.000 2.061 9 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 9 Q C 2.309 178.309 176.000 -0.000 0.000 0.984 9 Q CA 1.431 57.234 55.803 -0.000 0.000 0.846 9 Q CB -0.130 28.608 28.738 -0.000 0.000 0.902 9 Q HN 0.451 nan 8.270 nan 0.000 0.421 10 L N -0.145 121.077 121.223 -0.000 0.000 2.083 10 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 10 L C 2.302 179.172 176.870 -0.000 0.000 1.083 10 L CA 0.759 55.598 54.840 -0.001 0.000 0.752 10 L CB -0.502 41.556 42.059 -0.001 0.000 0.899 10 L HN 0.059 nan 8.230 nan 0.000 0.433 11 V N -0.485 119.429 119.914 -0.000 0.000 2.594 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 11 V C 2.537 178.631 176.094 -0.000 0.000 1.069 11 V CA 1.575 63.875 62.300 -0.000 0.000 1.082 11 V CB -0.728 31.095 31.823 -0.000 0.000 0.680 11 V HN 0.412 nan 8.190 nan 0.000 0.469 12 R N -0.110 120.390 120.500 -0.000 0.000 2.048 12 R HA 0.023 4.363 4.340 -0.000 0.000 0.221 12 R C 2.375 178.675 176.300 -0.000 0.000 1.174 12 R CA 0.925 57.025 56.100 -0.000 0.000 0.971 12 R CB -0.233 30.067 30.300 -0.000 0.000 0.863 12 R HN 0.288 nan 8.270 nan 0.000 0.439 13 K N -0.488 119.912 120.400 -0.000 0.000 2.054 13 K HA 0.172 4.492 4.320 -0.000 0.000 0.207 13 K C 0.593 177.193 176.600 -0.000 0.000 1.031 13 K CA 1.097 57.384 56.287 -0.000 0.000 0.952 13 K CB -0.260 32.240 32.500 -0.000 0.000 0.775 13 K HN 0.427 nan 8.250 nan 0.000 0.447 14 G N 0.329 109.129 108.800 -0.000 0.000 2.712 14 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.683 14 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.683 14 G C -1.144 173.756 174.900 -0.001 0.000 1.320 14 G CA -0.811 44.289 45.100 -0.000 0.000 0.847 14 G HN 0.056 nan 8.290 nan 0.000 0.553 15 R N 0.303 120.803 120.500 -0.001 0.000 2.615 15 R HA 0.420 4.760 4.340 -0.000 0.000 0.270 15 R C 0.508 176.808 176.300 -0.001 0.000 1.081 15 R CA -0.335 55.764 56.100 -0.001 0.000 1.154 15 R CB 0.728 31.027 30.300 -0.001 0.000 1.063 15 R HN 0.768 nan 8.270 nan 0.000 0.519 16 E N 1.853 122.053 120.200 -0.001 0.000 2.133 16 E HA 0.063 4.413 4.350 -0.000 0.000 0.274 16 E C -0.665 175.934 176.600 -0.001 0.000 0.930 16 E CA -0.693 55.706 56.400 -0.001 0.000 0.770 16 E CB 0.958 30.658 29.700 -0.000 0.000 1.104 16 E HN 0.030 nan 8.360 nan 0.000 0.403 17 K N 4.671 125.070 120.400 -0.001 0.000 2.402 17 K HA -0.001 4.319 4.320 -0.000 0.000 0.285 17 K C 1.325 177.925 176.600 -0.001 0.000 1.054 17 K CA 0.223 56.509 56.287 -0.001 0.000 1.001 17 K CB 0.538 33.038 32.500 -0.001 0.000 0.946 17 K HN 0.564 nan 8.250 nan 0.000 0.473 18 V N 2.988 122.901 119.914 -0.002 0.000 2.238 18 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 18 V C 0.792 176.885 176.094 -0.001 0.000 1.050 18 V CA 1.644 63.942 62.300 -0.002 0.000 1.045 18 V CB -0.989 30.833 31.823 -0.003 0.000 0.670 18 V HN 1.124 nan 8.190 nan 0.000 0.469 19 R N 0.752 121.251 120.500 -0.002 0.000 1.210 19 R HA -0.108 4.232 4.340 -0.000 0.000 0.422 19 R C -0.427 175.872 176.300 -0.002 0.000 1.319 19 R CA 0.702 56.801 56.100 -0.001 0.000 0.951 19 R CB -0.568 29.733 30.300 0.001 0.000 3.017 19 R HN 0.986 nan 8.270 nan 0.000 0.506 20 K N 3.437 123.836 120.400 -0.003 0.000 2.138 20 K HA 0.484 4.804 4.320 -0.000 0.000 0.263 20 K C -0.809 175.790 176.600 -0.002 0.000 0.965 20 K CA -1.145 55.140 56.287 -0.004 0.000 0.868 20 K CB 1.611 34.107 32.500 -0.007 0.000 1.083 20 K HN 0.172 nan 8.250 nan 0.000 0.443 21 K N 1.197 121.596 120.400 -0.001 0.000 2.276 21 K HA 0.089 4.409 4.320 -0.000 0.000 0.283 21 K C -0.299 176.300 176.600 -0.001 0.000 1.044 21 K CA -0.155 56.133 56.287 0.003 0.000 0.944 21 K CB 1.568 34.071 32.500 0.004 0.000 1.012 21 K HN 0.623 nan 8.250 nan 0.000 0.472 22 S N 2.852 118.554 115.700 0.004 0.000 2.457 22 S HA -0.004 4.466 4.470 -0.000 0.000 0.294 22 S C 0.979 175.575 174.600 -0.006 0.000 1.201 22 S CA -0.196 58.004 58.200 -0.001 0.000 1.112 22 S CB -0.059 63.145 63.200 0.007 0.000 1.018 22 S HN 0.584 nan 8.310 nan 0.000 0.511 23 K N 3.428 123.813 120.400 -0.026 0.000 2.589 23 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 23 K C -0.377 176.179 176.600 -0.074 0.000 1.042 23 K CA 0.652 56.911 56.287 -0.047 0.000 0.940 23 K CB 0.038 32.502 32.500 -0.059 0.000 0.776 23 K HN 0.492 nan 8.250 nan 0.000 0.487 24 V N 1.639 121.528 119.914 -0.041 0.000 2.770 24 V HA 0.090 4.210 4.120 -0.000 0.000 0.280 24 V C -2.672 173.480 176.094 0.096 0.000 1.189 24 V CA -1.112 61.168 62.300 -0.033 0.000 0.932 24 V CB 2.072 33.794 31.823 -0.169 0.000 1.065 24 V HN 0.089 nan 8.190 nan 0.000 0.462 25 P HA 0.307 nan 4.420 nan 0.000 0.232 25 P C 0.374 177.670 177.300 -0.008 0.000 1.814 25 P CA -0.143 63.016 63.100 0.098 0.000 1.085 25 P CB 1.184 32.960 31.700 0.127 0.000 1.901 26 A N 3.572 126.417 122.820 0.042 0.000 2.259 26 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 26 A C 0.758 178.237 177.584 -0.174 0.000 1.201 26 A CA 0.104 52.099 52.037 -0.070 0.000 0.824 26 A CB -0.530 18.503 19.000 0.055 0.000 0.838 26 A HN 0.364 nan 8.150 nan 0.000 0.485 27 L N -2.596 118.513 121.223 -0.189 0.000 0.649 27 L HA -0.225 4.115 4.340 -0.000 0.000 0.356 27 L C 0.869 177.687 176.870 -0.087 0.000 1.024 27 L CA 1.255 55.991 54.840 -0.173 0.000 1.223 27 L CB -1.411 40.482 42.059 -0.276 0.000 0.103 27 L HN 0.634 nan 8.230 nan 0.000 0.101 28 K N 0.203 120.569 120.400 -0.058 0.000 2.872 28 K HA -0.278 4.042 4.320 -0.000 0.000 0.243 28 K C 1.100 177.684 176.600 -0.028 0.000 0.919 28 K CA 1.362 57.630 56.287 -0.031 0.000 0.682 28 K CB -1.681 30.805 32.500 -0.023 0.000 1.258 28 K HN 1.343 nan 8.250 nan 0.000 0.485 29 G N -0.164 108.617 108.800 -0.032 0.000 2.402 29 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.300 29 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.300 29 G C 0.270 175.145 174.900 -0.042 0.000 0.987 29 G CA 0.655 45.735 45.100 -0.033 0.000 0.881 29 G HN 0.765 nan 8.290 nan 0.000 0.512 30 A N -0.328 122.466 122.820 -0.044 0.000 2.388 30 A HA 0.700 5.020 4.320 -0.000 0.000 0.257 30 A C -0.014 177.508 177.584 -0.104 0.000 1.095 30 A CA -0.549 51.463 52.037 -0.041 0.000 0.791 30 A CB 0.695 19.689 19.000 -0.011 0.000 1.029 30 A HN 0.153 nan 8.150 nan 0.000 0.489 31 P HA 0.005 nan 4.420 nan 0.000 0.217 31 P C -0.372 176.423 177.300 -0.842 0.000 1.150 31 P CA 1.329 64.149 63.100 -0.466 0.000 0.832 31 P CB 0.037 31.556 31.700 -0.302 0.000 0.787 32 F N -3.100 116.862 119.950 0.020 0.000 2.715 32 F HA 0.628 5.155 4.527 -0.000 0.000 0.318 32 F C 0.054 175.864 175.800 0.017 0.000 1.141 32 F CA -1.096 56.921 58.000 0.028 0.000 0.950 32 F CB 1.459 40.476 39.000 0.029 0.000 1.374 32 F HN -0.537 nan 8.300 nan 0.000 0.477 33 R N 0.935 121.571 120.500 0.227 0.000 2.535 33 R HA 0.416 4.756 4.340 -0.000 0.000 0.274 33 R C -1.518 174.851 176.300 0.115 0.000 1.090 33 R CA -0.712 55.451 56.100 0.104 0.000 0.930 33 R CB 1.906 32.198 30.300 -0.013 0.000 1.223 33 R HN 0.755 nan 8.270 nan 0.000 0.441 34 R N 2.355 122.918 120.500 0.104 0.000 2.410 34 R HA 0.683 5.023 4.340 -0.000 0.000 0.288 34 R C -0.792 175.508 176.300 0.000 0.000 1.051 34 R CA -0.066 56.091 56.100 0.095 0.000 1.021 34 R CB 1.259 31.578 30.300 0.031 0.000 1.032 34 R HN 0.782 nan 8.270 nan 0.000 0.481 35 G N 1.408 110.203 108.800 -0.009 0.000 2.788 35 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 35 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 35 G C -1.696 173.177 174.900 -0.045 0.000 1.392 35 G CA -0.529 44.550 45.100 -0.036 0.000 0.810 35 G HN 0.461 nan 8.290 nan 0.000 0.508 36 V N -0.559 119.325 119.914 -0.051 0.000 2.680 36 V HA 0.394 4.514 4.120 -0.000 0.000 0.309 36 V C -0.030 176.028 176.094 -0.060 0.000 1.052 36 V CA -0.726 61.538 62.300 -0.060 0.000 0.908 36 V CB 1.671 33.441 31.823 -0.087 0.000 1.001 36 V HN 0.938 nan 8.190 nan 0.000 0.431 37 C N 2.932 122.202 119.300 -0.050 0.000 2.637 37 C HA 0.407 4.867 4.460 -0.000 0.000 0.418 37 C C 1.810 176.746 174.990 -0.091 0.000 1.319 37 C CA 0.503 59.495 59.018 -0.043 0.000 1.949 37 C CB 0.369 28.107 27.740 -0.004 0.000 2.639 37 C HN 1.101 nan 8.230 nan 0.000 0.594 38 T N -0.647 113.865 114.554 -0.069 0.000 2.964 38 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 38 T C 0.054 174.729 174.700 -0.041 0.000 1.000 38 T CA 0.166 62.217 62.100 -0.082 0.000 0.992 38 T CB 0.141 68.969 68.868 -0.066 0.000 1.087 38 T HN 0.427 nan 8.240 nan 0.000 0.489 39 V N 1.486 121.388 119.914 -0.020 0.000 2.711 39 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 39 V C -1.224 174.875 176.094 0.007 0.000 1.097 39 V CA -0.883 61.415 62.300 -0.002 0.000 0.906 39 V CB 2.402 34.224 31.823 -0.002 0.000 1.015 39 V HN 0.164 nan 8.190 nan 0.000 0.427 40 V N 5.976 125.904 119.914 0.022 0.000 2.276 40 V HA 0.466 4.586 4.120 -0.000 0.000 0.268 40 V C 0.383 176.500 176.094 0.037 0.000 1.032 40 V CA -0.282 62.043 62.300 0.040 0.000 0.810 40 V CB 1.058 32.933 31.823 0.087 0.000 1.060 40 V HN 0.836 nan 8.190 nan 0.000 0.446 41 R N 1.878 122.386 120.500 0.013 0.000 2.740 41 R HA 0.671 5.011 4.340 -0.000 0.000 0.223 41 R C -0.290 176.011 176.300 0.002 0.000 1.362 41 R CA -0.369 55.738 56.100 0.012 0.000 1.069 41 R CB 1.714 32.019 30.300 0.008 0.000 1.739 41 R HN 0.474 nan 8.270 nan 0.000 0.533 42 T N 1.338 115.896 114.554 0.006 0.000 3.187 42 T HA 0.308 4.658 4.350 -0.000 0.000 0.328 42 T C -0.575 174.133 174.700 0.014 0.000 0.951 42 T CA -0.640 61.464 62.100 0.006 0.000 1.049 42 T CB 0.161 69.040 68.868 0.018 0.000 1.015 42 T HN 0.417 nan 8.240 nan 0.000 0.461 43 V N 3.218 123.142 119.914 0.017 0.000 3.561 43 V HA 0.987 5.107 4.120 -0.000 0.000 0.290 43 V C 0.196 176.309 176.094 0.033 0.000 1.052 43 V CA -0.094 62.221 62.300 0.026 0.000 0.973 43 V CB 1.445 33.287 31.823 0.030 0.000 1.243 43 V HN 0.971 nan 8.190 nan 0.000 0.432 44 T N -0.499 114.073 114.554 0.030 0.000 2.887 44 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 44 T C -2.586 172.132 174.700 0.029 0.000 1.021 44 T CA -1.771 60.347 62.100 0.030 0.000 1.000 44 T CB 1.501 70.382 68.868 0.022 0.000 1.034 44 T HN 0.942 nan 8.240 nan 0.000 0.467 45 P HA 0.188 nan 4.420 nan 0.000 0.271 45 P C 0.110 177.417 177.300 0.012 0.000 1.233 45 P CA -0.548 62.564 63.100 0.019 0.000 0.789 45 P CB 1.175 32.886 31.700 0.018 0.000 0.951 46 K N 1.135 121.539 120.400 0.006 0.000 3.323 46 K HA 0.018 4.338 4.320 -0.000 0.000 0.227 46 K C 1.432 178.033 176.600 0.002 0.000 1.136 46 K CA -0.165 56.123 56.287 0.003 0.000 1.540 46 K CB -0.351 32.148 32.500 -0.002 0.000 2.096 46 K HN 0.223 nan 8.250 nan 0.000 0.579 47 K N 0.125 120.524 120.400 -0.001 0.000 2.611 47 K HA -0.186 4.134 4.320 -0.000 0.000 0.160 47 K C -1.528 175.072 176.600 0.001 0.000 0.667 47 K CA 1.746 58.032 56.287 -0.001 0.000 0.842 47 K CB -0.799 31.699 32.500 -0.004 0.000 0.257 47 K HN 0.456 nan 8.250 nan 0.000 1.066 48 P HA 0.062 nan 4.420 nan 0.000 0.249 48 P C -1.174 176.129 177.300 0.004 0.000 1.593 48 P CA 0.534 63.635 63.100 0.002 0.000 0.896 48 P CB -0.355 31.346 31.700 0.001 0.000 1.581 49 N N -0.575 118.127 118.700 0.004 0.000 2.432 49 N HA 0.418 5.158 4.740 -0.000 0.000 0.292 49 N C -0.912 174.604 175.510 0.011 0.000 1.193 49 N CA -0.677 52.378 53.050 0.008 0.000 0.878 49 N CB 1.311 39.802 38.487 0.006 0.000 1.252 49 N HN -0.166 nan 8.380 nan 0.000 0.520 50 S N 0.357 116.066 115.700 0.015 0.000 2.737 50 S HA 0.728 5.198 4.470 -0.000 0.000 0.269 50 S C -1.385 173.229 174.600 0.023 0.000 1.150 50 S CA -0.332 57.879 58.200 0.018 0.000 1.077 50 S CB 0.484 63.693 63.200 0.015 0.000 1.075 50 S HN 0.740 nan 8.310 nan 0.000 0.476 51 A N 3.940 126.777 122.820 0.028 0.000 2.791 51 A HA 0.772 5.092 4.320 -0.000 0.000 0.309 51 A C -1.656 175.951 177.584 0.039 0.000 1.200 51 A CA -0.562 51.497 52.037 0.036 0.000 0.635 51 A CB 0.575 19.603 19.000 0.046 0.000 1.393 51 A HN 0.685 nan 8.150 nan 0.000 0.557 52 L N 0.841 122.092 121.223 0.046 0.000 2.913 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.283 52 L C -0.247 176.652 176.870 0.049 0.000 1.336 52 L CA -0.408 54.456 54.840 0.041 0.000 0.815 52 L CB 0.033 42.112 42.059 0.034 0.000 1.188 52 L HN 0.691 nan 8.230 nan 0.000 0.551 53 R N 1.196 121.744 120.500 0.079 0.000 2.538 53 R HA -0.086 4.254 4.340 -0.000 0.000 0.273 53 R C 0.075 176.382 176.300 0.010 0.000 0.967 53 R CA 0.583 56.762 56.100 0.132 0.000 1.101 53 R CB -0.031 30.418 30.300 0.248 0.000 0.908 53 R HN 0.021 nan 8.270 nan 0.000 0.411 54 K N 1.929 122.234 120.400 -0.158 0.000 2.262 54 K HA 0.332 4.652 4.320 -0.000 0.000 0.282 54 K C -0.646 175.686 176.600 -0.446 0.000 1.066 54 K CA -0.214 55.892 56.287 -0.301 0.000 0.901 54 K CB 1.109 33.361 32.500 -0.412 0.000 1.089 54 K HN 0.240 nan 8.250 nan 0.000 0.476 55 V N 0.990 120.768 119.914 -0.227 0.000 3.046 55 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 55 V C -0.765 175.263 176.094 -0.111 0.000 1.104 55 V CA -1.186 61.012 62.300 -0.170 0.000 1.006 55 V CB 2.087 33.885 31.823 -0.041 0.000 1.058 55 V HN 0.734 nan 8.190 nan 0.000 0.440 56 A N 1.700 124.476 122.820 -0.073 0.000 2.459 56 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 56 A C -0.841 176.737 177.584 -0.010 0.000 1.039 56 A CA -0.733 51.284 52.037 -0.033 0.000 0.698 56 A CB 1.284 20.265 19.000 -0.031 0.000 1.261 56 A HN 0.712 nan 8.150 nan 0.000 0.405 57 K N 1.388 121.786 120.400 -0.004 0.000 2.349 57 K HA 0.476 4.796 4.320 -0.000 0.000 0.288 57 K C -0.892 175.700 176.600 -0.013 0.000 1.058 57 K CA -0.024 56.261 56.287 -0.002 0.000 0.953 57 K CB 1.007 33.505 32.500 -0.004 0.000 0.997 57 K HN 0.439 nan 8.250 nan 0.000 0.477 58 V N 4.168 124.073 119.914 -0.015 0.000 2.444 58 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 58 V C -0.157 175.920 176.094 -0.028 0.000 1.022 58 V CA -0.985 61.300 62.300 -0.025 0.000 0.850 58 V CB 1.460 33.269 31.823 -0.023 0.000 0.992 58 V HN 0.666 nan 8.190 nan 0.000 0.426 59 R N 4.668 125.150 120.500 -0.031 0.000 2.248 59 R HA 0.443 4.783 4.340 -0.000 0.000 0.328 59 R C -0.623 175.666 176.300 -0.018 0.000 1.067 59 R CA -0.406 55.683 56.100 -0.017 0.000 0.924 59 R CB 0.334 30.615 30.300 -0.030 0.000 1.013 59 R HN 0.533 nan 8.270 nan 0.000 0.454 60 L N 2.981 124.204 121.223 -0.000 0.000 2.454 60 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 60 L C 1.017 177.881 176.870 -0.009 0.000 1.136 60 L CA -0.076 54.749 54.840 -0.026 0.000 0.804 60 L CB 1.198 43.207 42.059 -0.083 0.000 1.181 60 L HN 0.755 nan 8.230 nan 0.000 0.469 61 T N -2.203 112.335 114.554 -0.027 0.000 4.099 61 T HA 0.248 4.598 4.350 -0.000 0.000 0.223 61 T C 0.359 175.052 174.700 -0.011 0.000 0.968 61 T CA -0.185 61.905 62.100 -0.017 0.000 0.966 61 T CB -0.827 68.028 68.868 -0.021 0.000 1.328 61 T HN 0.589 nan 8.240 nan 0.000 0.783 62 S N -1.124 114.587 115.700 0.019 0.000 2.690 62 S HA 0.485 4.955 4.470 -0.000 0.000 0.227 62 S C 1.360 176.087 174.600 0.211 0.000 0.750 62 S CA -0.494 57.737 58.200 0.052 0.000 1.015 62 S CB -0.353 62.797 63.200 -0.084 0.000 1.556 62 S HN 1.169 nan 8.310 nan 0.000 0.487 63 G N 0.523 109.404 108.800 0.134 0.000 2.205 63 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.269 63 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.269 63 G C 0.207 175.188 174.900 0.135 0.000 0.977 63 G CA 1.119 46.287 45.100 0.113 0.000 0.652 63 G HN 0.590 nan 8.290 nan 0.000 0.539 64 Y N -0.113 120.163 120.300 -0.039 0.000 2.330 64 Y HA 0.575 5.125 4.550 -0.000 0.000 0.387 64 Y C 1.098 176.965 175.900 -0.055 0.000 1.365 64 Y CA -0.180 57.891 58.100 -0.048 0.000 1.828 64 Y CB 0.524 38.942 38.460 -0.069 0.000 1.696 64 Y HN 0.324 nan 8.280 nan 0.000 0.616 65 E N 0.407 120.696 120.200 0.149 0.000 3.575 65 E HA 0.460 4.810 4.350 -0.000 0.000 0.390 65 E C -2.263 174.365 176.600 0.045 0.000 1.009 65 E CA -0.293 56.134 56.400 0.046 0.000 0.750 65 E CB 0.187 29.889 29.700 0.003 0.000 1.339 65 E HN 0.433 nan 8.360 nan 0.000 0.475 66 V N 0.272 120.197 119.914 0.019 0.000 3.160 66 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 66 V C 0.042 176.159 176.094 0.038 0.000 1.181 66 V CA -0.292 62.032 62.300 0.040 0.000 1.047 66 V CB 1.534 33.371 31.823 0.023 0.000 1.068 66 V HN 0.641 nan 8.190 nan 0.000 0.441 67 T N -0.223 114.386 114.554 0.093 0.000 2.845 67 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 67 T C -0.114 174.670 174.700 0.139 0.000 0.980 67 T CA 0.178 62.329 62.100 0.084 0.000 1.071 67 T CB 1.137 70.051 68.868 0.077 0.000 0.941 67 T HN 2.018 nan 8.240 nan 0.000 0.487 68 A N 2.537 125.410 122.820 0.088 0.000 2.475 68 A HA 0.626 4.946 4.320 -0.000 0.000 0.301 68 A C -1.251 176.342 177.584 0.016 0.000 1.059 68 A CA -1.007 51.098 52.037 0.113 0.000 0.710 68 A CB 1.129 20.198 19.000 0.116 0.000 1.288 68 A HN 0.889 nan 8.150 nan 0.000 0.408 69 Y N 1.367 121.566 120.300 -0.168 0.000 2.346 69 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 69 Y C 0.052 175.816 175.900 -0.227 0.000 1.178 69 Y CA -0.061 57.866 58.100 -0.287 0.000 1.331 69 Y CB 0.610 38.700 38.460 -0.617 0.000 1.253 69 Y HN 0.481 nan 8.280 nan 0.000 0.529 70 I N 9.273 129.274 120.570 -0.949 0.000 2.377 70 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 70 I C -2.107 173.634 176.117 -0.627 0.000 1.091 70 I CA -2.004 58.926 61.300 -0.618 0.000 1.207 70 I CB 0.403 37.997 38.000 -0.677 0.000 1.429 70 I HN 0.456 nan 8.210 nan 0.000 0.491 71 P HA 0.355 nan 4.420 nan 0.000 0.272 71 P C 0.222 177.560 177.300 0.064 0.000 1.240 71 P CA 0.498 63.682 63.100 0.140 0.000 0.791 71 P CB 1.407 33.170 31.700 0.105 0.000 0.978 72 G N 0.467 109.420 108.800 0.254 0.000 2.434 72 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.671 72 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.671 72 G C -1.242 173.785 174.900 0.213 0.000 1.280 72 G CA -0.589 44.710 45.100 0.331 0.000 0.975 72 G HN 0.593 nan 8.290 nan 0.000 0.510 73 E N 0.889 121.195 120.200 0.177 0.000 2.136 73 E HA 0.550 4.900 4.350 -0.000 0.000 0.246 73 E C 0.795 177.462 176.600 0.111 0.000 1.017 73 E CA 1.548 58.018 56.400 0.117 0.000 0.883 73 E CB -0.003 29.746 29.700 0.083 0.000 1.199 73 E HN 2.276 nan 8.360 nan 0.000 0.447 74 G N 2.703 111.575 108.800 0.120 0.000 2.814 74 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.677 74 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.677 74 G C -0.464 174.580 174.900 0.240 0.000 1.429 74 G CA -0.206 44.995 45.100 0.169 0.000 0.868 74 G HN 0.759 nan 8.290 nan 0.000 0.553 75 H N -1.110 117.963 119.070 0.006 0.000 3.480 75 H HA 0.542 5.098 4.556 -0.000 0.000 0.302 75 H C 0.831 176.161 175.328 0.003 0.000 1.623 75 H CA 0.076 56.127 56.048 0.004 0.000 1.183 75 H CB 0.153 29.906 29.762 -0.015 0.000 1.766 75 H HN 0.880 nan 8.280 nan 0.000 0.726 76 N N 0.154 118.698 118.700 -0.260 0.000 2.559 76 N HA 0.062 4.802 4.740 -0.000 0.000 0.247 76 N C -0.055 175.289 175.510 -0.277 0.000 1.063 76 N CA -0.187 52.696 53.050 -0.280 0.000 0.876 76 N CB 1.193 39.632 38.487 -0.080 0.000 1.608 76 N HN 0.434 nan 8.380 nan 0.000 0.467 77 L N 2.283 123.488 121.223 -0.030 0.000 4.059 77 L HA -0.240 4.100 4.340 -0.000 0.000 0.493 77 L C 0.249 177.133 176.870 0.024 0.000 1.078 77 L CA 0.883 55.773 54.840 0.084 0.000 0.633 77 L CB -0.354 41.870 42.059 0.275 0.000 0.912 77 L HN 0.436 nan 8.230 nan 0.000 0.936 78 Q N 2.100 121.921 119.800 0.036 0.000 2.418 78 Q HA 0.209 4.549 4.340 -0.000 0.000 0.276 78 Q C 0.136 176.174 176.000 0.064 0.000 1.081 78 Q CA -0.907 54.919 55.803 0.038 0.000 0.864 78 Q CB 1.480 30.237 28.738 0.033 0.000 1.384 78 Q HN 0.521 nan 8.270 nan 0.000 0.467 79 E N 0.423 120.666 120.200 0.073 0.000 2.780 79 E HA -0.131 4.219 4.350 -0.000 0.000 0.234 79 E C -0.414 176.247 176.600 0.102 0.000 1.425 79 E CA 0.705 57.146 56.400 0.068 0.000 1.481 79 E CB -0.115 29.631 29.700 0.078 0.000 1.357 79 E HN 0.531 nan 8.360 nan 0.000 0.431 80 H N -2.486 116.585 119.070 0.002 0.000 3.452 80 H HA 0.085 4.641 4.556 -0.000 0.000 0.249 80 H C -0.464 174.862 175.328 -0.004 0.000 1.086 80 H CA 0.045 56.091 56.048 -0.004 0.000 1.130 80 H CB 0.351 30.108 29.762 -0.007 0.000 1.728 80 H HN -0.012 nan 8.280 nan 0.000 0.830 81 S N 1.201 116.956 115.700 0.092 0.000 2.560 81 S HA 0.183 4.653 4.470 -0.000 0.000 0.284 81 S C 0.330 174.952 174.600 0.037 0.000 1.327 81 S CA -0.298 57.942 58.200 0.067 0.000 1.055 81 S CB 1.355 64.596 63.200 0.069 0.000 0.868 81 S HN 0.119 nan 8.310 nan 0.000 0.506 82 V N 3.895 123.826 119.914 0.028 0.000 2.498 82 V HA 0.436 4.556 4.120 -0.000 0.000 0.279 82 V C 0.199 176.345 176.094 0.086 0.000 1.048 82 V CA -0.303 61.978 62.300 -0.032 0.000 0.967 82 V CB 0.775 32.507 31.823 -0.152 0.000 0.988 82 V HN 0.689 nan 8.190 nan 0.000 0.473 83 V N 4.777 124.760 119.914 0.115 0.000 3.114 83 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 83 V C -0.673 175.634 176.094 0.355 0.000 1.168 83 V CA -0.769 61.685 62.300 0.257 0.000 1.015 83 V CB 2.474 34.373 31.823 0.126 0.000 1.050 83 V HN 0.627 nan 8.190 nan 0.000 0.433 84 L N 3.133 124.532 121.223 0.293 0.000 2.309 84 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 84 L C -1.122 175.842 176.870 0.156 0.000 1.036 84 L CA -0.403 54.563 54.840 0.210 0.000 0.806 84 L CB 1.580 43.602 42.059 -0.062 0.000 1.220 84 L HN 0.469 nan 8.230 nan 0.000 0.429 85 I N 4.805 125.492 120.570 0.195 0.000 2.412 85 I HA 0.336 4.506 4.170 -0.000 0.000 0.296 85 I C 0.924 177.249 176.117 0.346 0.000 0.987 85 I CA -0.062 61.362 61.300 0.207 0.000 1.180 85 I CB 1.724 39.778 38.000 0.089 0.000 1.340 85 I HN 0.720 nan 8.210 nan 0.000 0.455 86 R N 3.702 124.409 120.500 0.344 0.000 2.191 86 R HA 0.261 4.601 4.340 -0.000 0.000 0.196 86 R C 0.376 176.784 176.300 0.181 0.000 0.991 86 R CA 0.784 57.086 56.100 0.336 0.000 1.075 86 R CB 0.407 30.897 30.300 0.317 0.000 1.040 86 R HN 0.867 nan 8.270 nan 0.000 0.526 87 G N -0.131 108.842 108.800 0.289 0.000 3.313 87 G HA2 0.031 3.991 3.960 -0.000 0.000 0.563 87 G HA3 0.031 3.991 3.960 -0.000 0.000 0.563 87 G C -0.331 174.581 174.900 0.021 0.000 1.037 87 G CA -0.142 45.069 45.100 0.185 0.000 0.848 87 G HN 0.645 nan 8.290 nan 0.000 0.416 88 G N 1.829 110.656 108.800 0.044 0.000 2.682 88 G HA2 0.785 4.745 3.960 -0.000 0.000 0.300 88 G HA3 0.785 4.745 3.960 -0.000 0.000 0.300 88 G C -0.143 174.832 174.900 0.125 0.000 1.396 88 G CA 0.082 45.192 45.100 0.017 0.000 1.104 88 G HN 1.388 nan 8.290 nan 0.000 0.587 89 R N -0.190 120.304 120.500 -0.010 0.000 2.822 89 R HA 0.643 4.983 4.340 -0.000 0.000 0.277 89 R C -0.540 175.771 176.300 0.018 0.000 1.102 89 R CA -0.560 55.526 56.100 -0.025 0.000 1.207 89 R CB 0.492 30.752 30.300 -0.067 0.000 1.139 89 R HN 0.336 nan 8.270 nan 0.000 0.557 90 V N 1.318 121.204 119.914 -0.047 0.000 2.439 90 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 90 V C 0.692 176.737 176.094 -0.080 0.000 1.008 90 V CA -0.815 61.421 62.300 -0.106 0.000 0.846 90 V CB 0.993 32.683 31.823 -0.221 0.000 1.031 90 V HN 0.875 nan 8.190 nan 0.000 0.441 91 K N 2.922 123.283 120.400 -0.065 0.000 2.184 91 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 91 K C 1.005 177.582 176.600 -0.039 0.000 1.048 91 K CA 2.386 58.645 56.287 -0.047 0.000 0.931 91 K CB 0.038 32.513 32.500 -0.042 0.000 0.718 91 K HN 0.638 nan 8.250 nan 0.000 0.465 92 D N -0.565 119.806 120.400 -0.048 0.000 2.427 92 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 92 D C -0.509 175.782 176.300 -0.015 0.000 1.157 92 D CA 0.160 54.143 54.000 -0.028 0.000 0.828 92 D CB 0.227 41.013 40.800 -0.023 0.000 0.974 92 D HN 0.170 nan 8.370 nan 0.000 0.498 93 L N 1.049 122.261 121.223 -0.018 0.000 2.492 93 L HA 0.295 4.635 4.340 -0.000 0.000 0.259 93 L C -2.663 174.209 176.870 0.003 0.000 1.229 93 L CA -1.582 53.261 54.840 0.005 0.000 0.903 93 L CB 2.135 44.209 42.059 0.026 0.000 1.114 93 L HN -0.371 nan 8.230 nan 0.000 0.494 94 P HA 0.151 nan 4.420 nan 0.000 0.268 94 P C 0.997 178.305 177.300 0.014 0.000 1.208 94 P CA 1.012 64.114 63.100 0.003 0.000 0.777 94 P CB 1.012 32.714 31.700 0.003 0.000 0.875 95 G N 0.467 109.276 108.800 0.015 0.000 2.812 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 95 G C 0.036 174.966 174.900 0.050 0.000 1.275 95 G CA 0.044 45.165 45.100 0.036 0.000 0.769 95 G HN 0.562 nan 8.290 nan 0.000 0.527 96 V N 2.366 122.307 119.914 0.044 0.000 2.409 96 V HA 0.340 4.460 4.120 -0.000 0.000 0.270 96 V C 1.321 177.413 176.094 -0.003 0.000 1.019 96 V CA 1.224 63.560 62.300 0.060 0.000 1.066 96 V CB 0.563 32.421 31.823 0.058 0.000 1.021 96 V HN 0.499 nan 8.190 nan 0.000 0.476 97 R N 3.480 123.949 120.500 -0.052 0.000 2.629 97 R HA 0.358 4.698 4.340 -0.000 0.000 0.386 97 R C -1.073 174.850 176.300 -0.628 0.000 1.071 97 R CA -0.115 55.788 56.100 -0.329 0.000 1.104 97 R CB 0.604 30.627 30.300 -0.461 0.000 1.370 97 R HN 0.667 nan 8.270 nan 0.000 0.574 98 Y N -1.491 118.857 120.300 0.079 0.000 2.562 98 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 98 Y C -0.333 175.644 175.900 0.129 0.000 1.045 98 Y CA -1.195 56.973 58.100 0.113 0.000 1.028 98 Y CB 1.528 40.034 38.460 0.076 0.000 1.297 98 Y HN -0.048 nan 8.280 nan 0.000 0.463 99 H N 1.217 120.420 119.070 0.221 0.000 2.495 99 H HA 0.543 5.099 4.556 -0.000 0.000 0.348 99 H C -0.831 174.583 175.328 0.143 0.000 1.113 99 H CA -0.603 55.548 56.048 0.172 0.000 1.195 99 H CB 1.493 31.322 29.762 0.112 0.000 1.521 99 H HN 0.523 nan 8.280 nan 0.000 0.509 100 I N 3.239 123.914 120.570 0.174 0.000 2.441 100 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 100 I C -0.175 176.002 176.117 0.099 0.000 1.049 100 I CA -0.483 60.882 61.300 0.110 0.000 1.381 100 I CB 0.870 38.887 38.000 0.029 0.000 1.409 100 I HN 0.251 nan 8.210 nan 0.000 0.523 101 V N 8.095 128.057 119.914 0.079 0.000 2.405 101 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 101 V C 0.702 176.778 176.094 -0.029 0.000 1.048 101 V CA -0.575 61.734 62.300 0.014 0.000 0.966 101 V CB 0.262 32.053 31.823 -0.054 0.000 1.015 101 V HN 0.604 nan 8.190 nan 0.000 0.477 102 R N 3.471 123.953 120.500 -0.029 0.000 2.694 102 R HA 0.278 4.618 4.340 -0.000 0.000 0.268 102 R C 1.361 177.640 176.300 -0.035 0.000 1.061 102 R CA 0.618 56.711 56.100 -0.013 0.000 1.133 102 R CB 0.042 30.349 30.300 0.012 0.000 1.020 102 R HN 1.095 nan 8.270 nan 0.000 0.475 103 G N -0.130 108.657 108.800 -0.022 0.000 2.160 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 103 G C -0.310 174.522 174.900 -0.114 0.000 1.008 103 G CA 0.301 45.374 45.100 -0.045 0.000 0.724 103 G HN 0.379 nan 8.290 nan 0.000 0.514 104 V N -0.201 119.620 119.914 -0.154 0.000 2.638 104 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 104 V C 0.712 176.675 176.094 -0.217 0.000 1.052 104 V CA -0.604 61.489 62.300 -0.346 0.000 0.885 104 V CB 1.046 32.524 31.823 -0.575 0.000 0.999 104 V HN 0.655 nan 8.190 nan 0.000 0.424 105 Y N 1.431 121.718 120.300 -0.022 0.000 2.914 105 Y HA -0.369 4.181 4.550 -0.000 0.000 0.465 105 Y C 1.365 177.264 175.900 -0.001 0.000 1.209 105 Y CA 0.651 58.745 58.100 -0.011 0.000 2.458 105 Y CB -0.878 37.576 38.460 -0.010 0.000 1.245 105 Y HN 0.685 nan 8.280 nan 0.000 0.635 106 D N 0.871 121.398 120.400 0.211 0.000 2.411 106 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 106 D C 0.247 176.602 176.300 0.091 0.000 0.988 106 D CA 1.207 55.274 54.000 0.112 0.000 0.938 106 D CB -0.303 40.548 40.800 0.087 0.000 0.883 106 D HN 0.629 nan 8.370 nan 0.000 0.525 107 A N 0.403 123.282 122.820 0.099 0.000 2.276 107 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 107 A C 0.444 178.055 177.584 0.045 0.000 1.235 107 A CA -0.554 51.526 52.037 0.071 0.000 0.867 107 A CB 0.549 19.587 19.000 0.063 0.000 1.137 107 A HN 0.166 nan 8.150 nan 0.000 0.527 108 A N 2.238 125.089 122.820 0.053 0.000 2.287 108 A HA 0.701 5.021 4.320 -0.000 0.000 0.273 108 A C 0.749 178.363 177.584 0.051 0.000 1.091 108 A CA 0.170 52.234 52.037 0.044 0.000 0.817 108 A CB 0.268 19.295 19.000 0.044 0.000 1.069 108 A HN 1.545 nan 8.150 nan 0.000 0.492 109 G N -1.030 107.799 108.800 0.048 0.000 2.410 109 G HA2 0.495 4.455 3.960 -0.000 0.000 0.330 109 G HA3 0.495 4.455 3.960 -0.000 0.000 0.330 109 G C -0.429 174.522 174.900 0.085 0.000 1.142 109 G CA -0.531 44.609 45.100 0.066 0.000 0.902 109 G HN 0.822 nan 8.290 nan 0.000 0.491 110 V N 1.755 121.744 119.914 0.126 0.000 2.434 110 V HA 0.017 4.137 4.120 -0.000 0.000 0.281 110 V C 1.031 177.166 176.094 0.068 0.000 1.005 110 V CA 0.103 62.474 62.300 0.117 0.000 1.089 110 V CB 0.082 32.002 31.823 0.161 0.000 0.978 110 V HN 0.717 nan 8.190 nan 0.000 0.474 111 K N 4.103 124.534 120.400 0.052 0.000 2.326 111 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 111 K C 0.563 177.177 176.600 0.022 0.000 1.018 111 K CA -0.112 56.194 56.287 0.032 0.000 0.962 111 K CB 0.313 32.828 32.500 0.026 0.000 0.953 111 K HN 0.810 nan 8.250 nan 0.000 0.475 112 D N 0.148 120.555 120.400 0.012 0.000 2.946 112 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 112 D C -0.387 175.908 176.300 -0.008 0.000 1.068 112 D CA 0.987 54.989 54.000 0.003 0.000 1.011 112 D CB -0.667 40.136 40.800 0.005 0.000 1.105 112 D HN 0.507 nan 8.370 nan 0.000 0.425 113 R N 1.442 121.936 120.500 -0.011 0.000 2.449 113 R HA 0.209 4.548 4.340 -0.000 0.000 0.296 113 R C 1.166 177.442 176.300 -0.041 0.000 1.047 113 R CA 0.695 56.769 56.100 -0.043 0.000 1.018 113 R CB 0.410 30.674 30.300 -0.061 0.000 0.962 113 R HN 0.127 nan 8.270 nan 0.000 0.428 114 K N 2.745 123.115 120.400 -0.050 0.000 2.399 114 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 114 K C 0.639 177.212 176.600 -0.045 0.000 1.117 114 K CA 0.003 56.268 56.287 -0.037 0.000 0.965 114 K CB 0.493 32.977 32.500 -0.026 0.000 0.983 114 K HN 0.383 nan 8.250 nan 0.000 0.531 115 K N 1.258 121.618 120.400 -0.067 0.000 2.696 115 K HA 0.156 4.476 4.320 -0.000 0.000 0.169 115 K C 0.171 176.728 176.600 -0.071 0.000 1.126 115 K CA 0.186 56.434 56.287 -0.065 0.000 1.251 115 K CB -0.073 32.382 32.500 -0.074 0.000 1.753 115 K HN -0.154 nan 8.250 nan 0.000 0.480 116 S N 1.812 117.455 115.700 -0.095 0.000 2.571 116 S HA 0.030 4.500 4.470 -0.000 0.000 0.297 116 S C 0.699 175.253 174.600 -0.078 0.000 1.234 116 S CA 0.255 58.415 58.200 -0.066 0.000 1.120 116 S CB 0.168 63.331 63.200 -0.063 0.000 0.923 116 S HN 0.302 nan 8.310 nan 0.000 0.504 117 R N 1.560 122.057 120.500 -0.006 0.000 2.342 117 R HA 0.098 4.438 4.340 -0.000 0.000 0.204 117 R C 2.429 178.779 176.300 0.084 0.000 0.882 117 R CA 0.365 56.482 56.100 0.027 0.000 1.041 117 R CB -0.354 29.952 30.300 0.010 0.000 1.188 117 R HN 0.592 nan 8.270 nan 0.000 0.598 118 S N 1.464 117.205 115.700 0.068 0.000 2.372 118 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 118 S C 0.707 175.371 174.600 0.107 0.000 1.044 118 S CA 1.451 59.691 58.200 0.066 0.000 1.050 118 S CB 0.034 63.265 63.200 0.051 0.000 0.901 118 S HN 0.146 nan 8.310 nan 0.000 0.447 119 K N -0.520 119.991 120.400 0.185 0.000 2.168 119 K HA 0.262 4.582 4.320 -0.000 0.000 0.258 119 K C -0.146 176.736 176.600 0.471 0.000 1.010 119 K CA -0.021 56.425 56.287 0.265 0.000 0.929 119 K CB 0.113 32.839 32.500 0.377 0.000 0.998 119 K HN 0.345 nan 8.250 nan 0.000 0.479 120 Y N -0.973 119.347 120.300 0.033 0.000 4.798 120 Y HA -0.220 4.330 4.550 -0.000 0.000 0.237 120 Y C 0.894 176.805 175.900 0.018 0.000 1.017 120 Y CA 0.808 58.930 58.100 0.037 0.000 2.010 120 Y CB -2.569 35.915 38.460 0.040 0.000 1.582 120 Y HN 1.020 nan 8.280 nan 0.000 0.621 121 G N 1.415 110.291 108.800 0.126 0.000 2.216 121 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.263 121 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.263 121 G C 0.132 175.067 174.900 0.058 0.000 0.837 121 G CA 1.066 46.201 45.100 0.059 0.000 1.227 121 G HN 0.532 nan 8.290 nan 0.000 0.407 122 T N 2.751 117.344 114.554 0.065 0.000 2.823 122 T HA 0.450 4.800 4.350 -0.000 0.000 0.279 122 T C 0.686 175.400 174.700 0.023 0.000 0.998 122 T CA -0.877 61.249 62.100 0.043 0.000 0.994 122 T CB 1.506 70.400 68.868 0.043 0.000 0.960 122 T HN 0.312 nan 8.240 nan 0.000 0.448 123 K N 1.837 122.246 120.400 0.014 0.000 2.234 123 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 123 K C 0.267 176.871 176.600 0.006 0.000 1.011 123 K CA -0.459 55.833 56.287 0.007 0.000 0.889 123 K CB 0.455 32.957 32.500 0.004 0.000 1.011 123 K HN 0.374 nan 8.250 nan 0.000 0.505 124 K N 3.304 123.706 120.400 0.003 0.000 2.284 124 K HA 0.140 4.460 4.320 -0.000 0.000 0.287 124 K C -2.022 174.578 176.600 0.001 0.000 1.081 124 K CA -1.372 54.916 56.287 0.001 0.000 0.910 124 K CB 0.133 32.633 32.500 0.001 0.000 1.088 124 K HN 0.318 nan 8.250 nan 0.000 0.478 125 P HA 0.038 nan 4.420 nan 0.000 0.272 125 P C -0.862 176.438 177.300 -0.001 0.000 1.248 125 P CA -0.368 62.732 63.100 -0.000 0.000 0.799 125 P CB 0.615 32.314 31.700 -0.001 0.000 0.997 126 K N 0.121 120.521 120.400 -0.001 0.000 2.132 126 K HA 0.122 4.442 4.320 -0.000 0.000 0.241 126 K C 0.992 177.591 176.600 -0.001 0.000 1.000 126 K CA -0.159 56.128 56.287 -0.001 0.000 0.911 126 K CB 0.259 32.758 32.500 -0.000 0.000 1.093 126 K HN 0.203 nan 8.250 nan 0.000 0.460 127 E N 1.711 121.910 120.200 -0.001 0.000 2.527 127 E HA -0.025 4.325 4.350 -0.000 0.000 0.204 127 E C -0.362 176.237 176.600 -0.001 0.000 1.132 127 E CA 0.862 57.261 56.400 -0.002 0.000 0.905 127 E CB -0.756 28.944 29.700 -0.001 0.000 0.875 127 E HN 0.670 nan 8.360 nan 0.000 0.548 128 A N -0.048 122.772 122.820 -0.001 0.000 2.362 128 A HA -0.049 4.271 4.320 -0.000 0.000 0.290 128 A C 0.468 178.051 177.584 -0.001 0.000 1.441 128 A CA 0.916 52.953 52.037 -0.001 0.000 0.743 128 A CB -1.651 17.348 19.000 -0.001 0.000 1.125 128 A HN 0.491 nan 8.150 nan 0.000 0.378 129 A N 0.000 122.820 122.820 -0.001 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486