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 3fsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLXXXEQYMF FCAAHAAMKG TLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N -0.325 119.886 120.200 0.018 0.000 2.146 2 E HA 0.503 4.855 4.350 0.002 0.000 0.282 2 E C 0.008 176.640 176.600 0.053 0.000 0.989 2 E CA -0.023 56.383 56.400 0.011 0.000 0.799 2 E CB 0.818 30.533 29.700 0.025 0.000 1.088 2 E HN 1.298 nan 8.360 nan 0.000 0.397 3 c N 2.172 120.748 118.600 -0.039 0.000 2.849 3 c HA 0.570 5.142 4.570 0.002 0.000 0.271 3 c C 0.421 174.143 174.090 -0.614 0.000 1.519 3 c CA -0.294 56.007 56.329 -0.047 0.000 1.783 3 c CB -1.415 41.073 42.510 -0.036 0.000 2.869 3 c HN 0.655 nan 8.230 nan 0.000 0.527 4 S N -0.527 114.792 115.700 -0.634 0.000 2.618 4 S HA 0.769 5.240 4.470 0.002 0.000 0.277 4 S C -1.295 172.966 174.600 -0.565 0.000 1.138 4 S CA -0.466 57.194 58.200 -0.899 0.000 0.844 4 S CB 2.242 65.141 63.200 -0.503 0.000 1.127 4 S HN 0.085 nan 8.310 nan 0.000 0.474 5 V N 1.293 120.897 119.914 -0.517 0.000 3.012 5 V HA 0.521 4.642 4.120 0.002 0.000 0.307 5 V C -1.949 173.982 176.094 -0.271 0.000 1.166 5 V CA -0.741 61.413 62.300 -0.243 0.000 0.974 5 V CB 2.270 34.052 31.823 -0.067 0.000 1.040 5 V HN 0.906 nan 8.190 nan 0.000 0.428 6 D N 5.729 126.018 120.400 -0.185 0.000 2.193 6 D HA 0.562 5.203 4.640 0.002 0.000 0.244 6 D C -0.611 175.600 176.300 -0.149 0.000 1.064 6 D CA -0.010 53.891 54.000 -0.165 0.000 0.845 6 D CB 1.805 42.541 40.800 -0.106 0.000 1.148 6 D HN 0.309 nan 8.370 nan 0.000 0.464 7 I N 1.553 122.021 120.570 -0.170 0.000 2.608 7 I HA 0.243 4.415 4.170 0.002 0.000 0.295 7 I C -0.055 176.059 176.117 -0.006 0.000 1.049 7 I CA -0.674 60.547 61.300 -0.132 0.000 1.063 7 I CB 1.976 39.782 38.000 -0.323 0.000 1.248 7 I HN 0.146 nan 8.210 nan 0.000 0.424 8 Q N 2.806 122.660 119.800 0.090 0.000 2.342 8 Q HA 0.716 5.057 4.340 0.002 0.000 0.267 8 Q C -0.110 176.023 176.000 0.223 0.000 1.038 8 Q CA -0.771 55.111 55.803 0.132 0.000 0.832 8 Q CB 3.009 31.800 28.738 0.088 0.000 1.323 8 Q HN 0.850 nan 8.270 nan 0.000 0.448 9 G N 1.744 110.613 108.800 0.114 0.000 2.544 9 G HA2 0.466 4.428 3.960 0.002 0.000 0.313 9 G HA3 0.466 4.428 3.960 0.002 0.000 0.313 9 G C -0.862 173.849 174.900 -0.314 0.000 1.316 9 G CA -0.429 44.544 45.100 -0.212 0.000 0.944 9 G HN 0.632 nan 8.290 nan 0.000 0.489 10 N N 0.324 118.870 118.700 -0.257 0.000 2.813 10 N HA 0.312 5.053 4.740 0.002 0.000 0.320 10 N C 0.052 175.570 175.510 0.015 0.000 1.315 10 N CA -0.924 52.058 53.050 -0.112 0.000 0.871 10 N CB 0.906 39.389 38.487 -0.007 0.000 1.241 10 N HN 0.139 nan 8.380 nan 0.000 0.602 11 D N -1.146 119.322 120.400 0.113 0.000 2.348 11 D HA -0.047 4.595 4.640 0.002 0.000 0.216 11 D C 0.471 176.797 176.300 0.044 0.000 0.970 11 D CA 0.776 54.856 54.000 0.133 0.000 0.889 11 D CB -0.092 40.781 40.800 0.123 0.000 0.912 11 D HN 0.450 nan 8.370 nan 0.000 0.524 12 Q N -0.377 119.428 119.800 0.008 0.000 2.247 12 Q HA 0.224 4.565 4.340 0.002 0.000 0.205 12 Q C 1.123 177.075 176.000 -0.080 0.000 0.896 12 Q CA -0.198 55.588 55.803 -0.028 0.000 0.950 12 Q CB -0.530 28.197 28.738 -0.018 0.000 1.054 12 Q HN 0.397 nan 8.270 nan 0.000 0.482 13 M N 1.273 120.810 119.600 -0.106 0.000 2.353 13 M HA -0.259 4.223 4.480 0.002 0.000 0.202 13 M C -0.445 175.694 176.300 -0.267 0.000 0.434 13 M CA 1.014 56.181 55.300 -0.221 0.000 0.477 13 M CB -1.033 31.395 32.600 -0.287 0.000 1.592 13 M HN 0.464 nan 8.290 nan 0.000 0.895 14 Q N -0.298 119.324 119.800 -0.297 0.000 2.340 14 Q HA 0.726 5.067 4.340 0.002 0.000 0.276 14 Q C -0.925 174.922 176.000 -0.254 0.000 1.048 14 Q CA -0.889 54.770 55.803 -0.241 0.000 0.832 14 Q CB 1.424 30.113 28.738 -0.082 0.000 1.373 14 Q HN 0.337 nan 8.270 nan 0.000 0.409 15 F N 2.409 122.332 119.950 -0.044 0.000 2.378 15 F HA 0.375 4.903 4.527 0.002 0.000 0.319 15 F C 1.863 177.696 175.800 0.054 0.000 1.155 15 F CA -0.699 57.320 58.000 0.032 0.000 1.157 15 F CB 0.938 40.068 39.000 0.216 0.000 1.252 15 F HN 0.905 nan 8.300 nan 0.000 0.550 16 N N -0.686 118.185 118.700 0.284 0.000 2.322 16 N HA 0.009 4.750 4.740 0.002 0.000 0.194 16 N C -0.146 175.460 175.510 0.160 0.000 1.126 16 N CA 0.270 53.418 53.050 0.164 0.000 0.845 16 N CB 0.393 38.943 38.487 0.105 0.000 0.976 16 N HN 0.553 nan 8.380 nan 0.000 0.475 17 T N 0.114 114.806 114.554 0.230 0.000 2.853 17 T HA 0.274 4.626 4.350 0.002 0.000 0.311 17 T C -0.884 174.027 174.700 0.352 0.000 1.307 17 T CA -0.673 61.561 62.100 0.224 0.000 1.019 17 T CB 0.937 69.905 68.868 0.167 0.000 1.264 17 T HN 0.220 nan 8.240 nan 0.000 0.497 18 N N 1.391 120.255 118.700 0.273 0.000 2.204 18 N HA 0.489 5.231 4.740 0.002 0.000 0.219 18 N C -0.425 175.236 175.510 0.252 0.000 1.151 18 N CA -0.158 53.029 53.050 0.228 0.000 0.867 18 N CB 0.886 39.433 38.487 0.101 0.000 1.043 18 N HN 0.719 nan 8.380 nan 0.000 0.516 19 A N 0.326 123.356 122.820 0.349 0.000 2.491 19 A HA 0.636 4.957 4.320 0.002 0.000 0.293 19 A C -1.443 176.304 177.584 0.271 0.000 1.047 19 A CA -0.666 51.549 52.037 0.297 0.000 0.735 19 A CB 0.801 19.897 19.000 0.160 0.000 1.281 19 A HN 0.177 nan 8.150 nan 0.000 0.398 20 I N 1.643 122.386 120.570 0.288 0.000 2.474 20 I HA 0.483 4.654 4.170 0.002 0.000 0.294 20 I C -0.109 176.066 176.117 0.098 0.000 1.005 20 I CA -0.444 60.947 61.300 0.153 0.000 1.113 20 I CB 2.607 40.670 38.000 0.105 0.000 1.289 20 I HN 0.595 nan 8.210 nan 0.000 0.436 21 T N 5.140 119.725 114.554 0.052 0.000 2.794 21 T HA 0.447 4.799 4.350 0.002 0.000 0.280 21 T C -0.364 174.264 174.700 -0.120 0.000 0.987 21 T CA -0.452 61.646 62.100 -0.003 0.000 0.993 21 T CB 1.733 70.621 68.868 0.034 0.000 0.939 21 T HN 0.166 nan 8.240 nan 0.000 0.449 22 V N 3.932 123.701 119.914 -0.242 0.000 2.347 22 V HA 0.233 4.355 4.120 0.002 0.000 0.280 22 V C 0.512 176.534 176.094 -0.120 0.000 1.021 22 V CA -0.992 61.070 62.300 -0.398 0.000 0.847 22 V CB 1.359 32.820 31.823 -0.603 0.000 0.990 22 V HN 0.889 nan 8.190 nan 0.000 0.444 23 D N 3.901 124.293 120.400 -0.014 0.000 2.488 23 D HA 0.014 4.655 4.640 0.002 0.000 0.238 23 D C 1.012 177.308 176.300 -0.006 0.000 1.138 23 D CA 0.012 54.017 54.000 0.008 0.000 0.873 23 D CB 1.015 41.836 40.800 0.035 0.000 1.183 23 D HN 0.491 nan 8.370 nan 0.000 0.458 24 K N 1.074 121.472 120.400 -0.003 0.000 2.360 24 K HA -0.119 4.202 4.320 0.002 0.000 0.201 24 K C 1.916 178.517 176.600 0.001 0.000 1.046 24 K CA 1.005 57.291 56.287 -0.002 0.000 0.945 24 K CB 0.072 32.575 32.500 0.004 0.000 0.750 24 K HN 0.379 nan 8.250 nan 0.000 0.464 25 S N -0.204 115.499 115.700 0.005 0.000 2.496 25 S HA -0.004 4.467 4.470 0.002 0.000 0.224 25 S C 0.917 175.520 174.600 0.004 0.000 0.996 25 S CA -0.334 57.869 58.200 0.004 0.000 0.927 25 S CB -0.356 62.847 63.200 0.004 0.000 0.774 25 S HN 0.143 nan 8.310 nan 0.000 0.524 26 c N 2.866 121.472 118.600 0.010 0.000 2.653 26 c HA 0.323 4.894 4.570 0.002 0.000 0.421 26 c C 1.642 175.729 174.090 -0.006 0.000 1.334 26 c CA -0.481 55.855 56.329 0.013 0.000 1.885 26 c CB 0.149 42.697 42.510 0.063 0.000 2.645 26 c HN 0.555 nan 8.230 nan 0.000 0.601 27 K N 0.616 121.006 120.400 -0.017 0.000 2.354 27 K HA 0.076 4.397 4.320 0.002 0.000 0.194 27 K C 0.487 177.062 176.600 -0.043 0.000 1.045 27 K CA 0.399 56.673 56.287 -0.021 0.000 1.026 27 K CB 0.353 32.844 32.500 -0.015 0.000 0.866 27 K HN 0.630 nan 8.250 nan 0.000 0.530 28 Q N -0.128 119.630 119.800 -0.070 0.000 2.423 28 Q HA 0.487 4.828 4.340 0.002 0.000 0.278 28 Q C -1.806 174.096 176.000 -0.162 0.000 1.097 28 Q CA -0.861 54.859 55.803 -0.137 0.000 0.809 28 Q CB 2.325 30.989 28.738 -0.123 0.000 1.391 28 Q HN 0.257 nan 8.270 nan 0.000 0.428 29 F N 0.148 119.755 119.950 -0.571 0.000 2.569 29 F HA 0.682 5.210 4.527 0.002 0.000 0.312 29 F C -0.579 174.869 175.800 -0.586 0.000 1.109 29 F CA -0.190 57.450 58.000 -0.601 0.000 0.919 29 F CB 2.368 40.905 39.000 -0.772 0.000 1.211 29 F HN 0.561 nan 8.300 nan 0.000 0.446 30 T N 5.138 119.143 114.554 -0.915 0.000 2.807 30 T HA 0.579 4.930 4.350 0.002 0.000 0.279 30 T C -1.123 173.153 174.700 -0.706 0.000 0.993 30 T CA -0.568 61.170 62.100 -0.603 0.000 0.970 30 T CB 1.613 70.220 68.868 -0.435 0.000 0.950 30 T HN 0.328 nan 8.240 nan 0.000 0.441 31 V N 4.660 124.286 119.914 -0.481 0.000 2.370 31 V HA 0.401 4.523 4.120 0.002 0.000 0.283 31 V C -0.251 175.578 176.094 -0.442 0.000 1.023 31 V CA -1.009 60.940 62.300 -0.584 0.000 0.857 31 V CB 1.310 32.518 31.823 -1.025 0.000 0.985 31 V HN 0.778 nan 8.190 nan 0.000 0.443 32 N N 4.739 123.214 118.700 -0.374 0.000 2.546 32 N HA 0.366 5.108 4.740 0.002 0.000 0.238 32 N C -0.808 174.580 175.510 -0.203 0.000 0.984 32 N CA -0.407 52.499 53.050 -0.241 0.000 0.935 32 N CB 2.055 40.426 38.487 -0.194 0.000 1.122 32 N HN 0.511 nan 8.380 nan 0.000 0.510 33 L N 2.198 123.331 121.223 -0.151 0.000 2.312 33 L HA 0.473 4.815 4.340 0.002 0.000 0.281 33 L C 0.289 177.181 176.870 0.036 0.000 1.070 33 L CA -0.014 54.795 54.840 -0.051 0.000 0.805 33 L CB 0.921 42.997 42.059 0.028 0.000 1.174 33 L HN 0.530 nan 8.230 nan 0.000 0.434 34 S N 2.709 118.458 115.700 0.081 0.000 2.697 34 S HA 0.559 5.030 4.470 0.002 0.000 0.289 34 S C -0.949 173.780 174.600 0.214 0.000 1.149 34 S CA -0.677 57.597 58.200 0.125 0.000 0.850 34 S CB 1.498 64.744 63.200 0.076 0.000 1.151 34 S HN 0.768 nan 8.310 nan 0.000 0.491 35 H N 1.280 120.418 119.070 0.113 0.000 2.761 35 H HA 0.514 5.071 4.556 0.002 0.000 0.263 35 H C -3.161 172.225 175.328 0.097 0.000 1.292 35 H CA -1.877 54.258 56.048 0.145 0.000 1.540 35 H CB 0.718 30.574 29.762 0.156 0.000 1.569 35 H HN 0.387 nan 8.280 nan 0.000 0.510 36 P HA 0.289 nan 4.420 nan 0.000 0.270 36 P C 0.598 178.081 177.300 0.305 0.000 1.227 36 P CA 1.272 64.497 63.100 0.208 0.000 0.788 36 P CB 0.793 32.567 31.700 0.123 0.000 0.926 37 G N 1.160 110.065 108.800 0.175 0.000 2.482 37 G HA2 -0.195 3.766 3.960 0.002 0.000 0.214 37 G HA3 -0.195 3.766 3.960 0.002 0.000 0.214 37 G C -0.003 174.945 174.900 0.081 0.000 1.271 37 G CA 0.196 45.384 45.100 0.146 0.000 0.944 37 G HN 0.516 nan 8.290 nan 0.000 0.568 38 N N -0.939 117.794 118.700 0.056 0.000 2.011 38 N HA 0.283 5.024 4.740 0.002 0.000 0.228 38 N C 0.107 175.600 175.510 -0.028 0.000 1.378 38 N CA -0.238 52.813 53.050 0.001 0.000 0.852 38 N CB 0.765 39.261 38.487 0.015 0.000 1.111 38 N HN 0.467 nan 8.380 nan 0.000 0.497 39 L N 2.838 124.050 121.223 -0.019 0.000 2.305 39 L HA 0.465 4.807 4.340 0.002 0.000 0.281 39 L C -2.012 174.781 176.870 -0.129 0.000 1.085 39 L CA -1.655 53.166 54.840 -0.031 0.000 0.813 39 L CB 0.773 42.853 42.059 0.036 0.000 1.157 39 L HN -0.098 nan 8.230 nan 0.000 0.436 40 P HA 0.099 nan 4.420 nan 0.000 0.277 40 P C -0.232 177.024 177.300 -0.072 0.000 1.271 40 P CA -0.668 62.373 63.100 -0.099 0.000 0.795 40 P CB 0.706 32.375 31.700 -0.052 0.000 1.101 41 K N 1.050 121.416 120.400 -0.056 0.000 2.283 41 K HA -0.120 4.201 4.320 0.002 0.000 0.202 41 K C 1.071 177.679 176.600 0.012 0.000 1.048 41 K CA 1.461 57.740 56.287 -0.013 0.000 0.948 41 K CB -0.718 31.787 32.500 0.009 0.000 0.742 41 K HN 0.295 nan 8.250 nan 0.000 0.458 42 N N 1.149 119.855 118.700 0.009 0.000 2.461 42 N HA -0.058 4.684 4.740 0.002 0.000 0.188 42 N C 1.176 176.704 175.510 0.030 0.000 1.134 42 N CA 0.507 53.571 53.050 0.022 0.000 0.878 42 N CB 0.294 38.790 38.487 0.015 0.000 0.972 42 N HN 0.168 nan 8.380 nan 0.000 0.456 43 V N -0.320 119.610 119.914 0.026 0.000 2.840 43 V HA 0.301 4.422 4.120 0.002 0.000 0.234 43 V C 1.097 177.228 176.094 0.061 0.000 1.159 43 V CA 0.539 62.862 62.300 0.037 0.000 1.194 43 V CB 0.102 31.938 31.823 0.022 0.000 0.971 43 V HN 0.265 nan 8.190 nan 0.000 0.494 44 M N 1.058 120.685 119.600 0.046 0.000 3.600 44 M HA 0.489 4.970 4.480 0.002 0.000 0.397 44 M C 0.001 176.269 176.300 -0.054 0.000 1.860 44 M CA -0.213 55.111 55.300 0.040 0.000 0.514 44 M CB 0.572 33.183 32.600 0.018 0.000 1.473 44 M HN 0.348 nan 8.290 nan 0.000 0.485 45 G N 1.286 110.076 108.800 -0.017 0.000 2.467 45 G HA2 0.446 4.407 3.960 0.002 0.000 0.257 45 G HA3 0.446 4.407 3.960 0.002 0.000 0.257 45 G C -0.934 173.903 174.900 -0.105 0.000 1.227 45 G CA -0.091 44.998 45.100 -0.019 0.000 0.835 45 G HN 0.676 nan 8.290 nan 0.000 0.556 46 H N 0.401 119.638 119.070 0.278 0.000 2.747 46 H HA 0.403 4.960 4.556 0.002 0.000 0.371 46 H C -0.071 175.406 175.328 0.249 0.000 1.161 46 H CA -0.745 55.440 56.048 0.228 0.000 1.167 46 H CB 2.460 32.311 29.762 0.148 0.000 1.732 46 H HN 0.689 nan 8.280 nan 0.000 0.544 47 N N 0.212 119.158 118.700 0.410 0.000 2.966 47 N HA 0.250 4.992 4.740 0.002 0.000 0.314 47 N C -1.521 174.306 175.510 0.529 0.000 1.397 47 N CA -0.928 52.358 53.050 0.394 0.000 0.776 47 N CB 1.767 40.428 38.487 0.290 0.000 1.576 47 N HN 0.666 nan 8.380 nan 0.000 0.592 48 W N 0.398 121.829 121.300 0.218 0.000 2.781 48 W HA 0.685 5.346 4.660 0.001 0.000 0.333 48 W C -2.002 174.519 176.519 0.003 0.000 1.047 48 W CA -0.487 56.939 57.345 0.136 0.000 1.236 48 W CB 1.297 30.770 29.460 0.022 0.000 1.394 48 W HN 0.359 nan 8.180 nan 0.000 0.466 49 V N 7.042 126.562 119.914 -0.657 0.000 2.789 49 V HA 0.546 4.667 4.120 0.002 0.000 0.311 49 V C -1.212 174.179 176.094 -1.171 0.000 1.073 49 V CA -1.034 60.797 62.300 -0.782 0.000 0.921 49 V CB 1.592 32.809 31.823 -1.010 0.000 1.009 49 V HN 0.430 nan 8.190 nan 0.000 0.426 50 L N 4.259 125.039 121.223 -0.739 0.000 2.356 50 L HA 0.924 5.266 4.340 0.002 0.000 0.277 50 L C -0.036 176.750 176.870 -0.141 0.000 0.996 50 L CA 0.447 54.981 54.840 -0.511 0.000 0.822 50 L CB 1.860 43.619 42.059 -0.501 0.000 1.256 50 L HN 0.957 nan 8.230 nan 0.000 0.413 51 S N 1.052 116.799 115.700 0.079 0.000 2.671 51 S HA 0.724 5.195 4.470 0.002 0.000 0.277 51 S C -0.298 174.400 174.600 0.163 0.000 1.165 51 S CA -0.178 58.122 58.200 0.166 0.000 0.822 51 S CB 1.052 64.372 63.200 0.200 0.000 1.150 51 S HN 0.874 nan 8.310 nan 0.000 0.479 52 T N -1.161 113.377 114.554 -0.028 0.000 2.856 52 T HA 0.530 4.881 4.350 0.002 0.000 0.306 52 T C 1.639 176.235 174.700 -0.173 0.000 1.062 52 T CA -0.156 61.731 62.100 -0.356 0.000 1.083 52 T CB 0.315 68.938 68.868 -0.408 0.000 0.984 52 T HN 1.313 nan 8.240 nan 0.000 0.542 53 A N 1.950 124.647 122.820 -0.205 0.000 1.908 53 A HA 0.120 4.441 4.320 0.002 0.000 0.218 53 A C 2.681 180.185 177.584 -0.133 0.000 1.181 53 A CA 1.887 53.842 52.037 -0.137 0.000 0.627 53 A CB -1.539 17.387 19.000 -0.124 0.000 0.818 53 A HN 1.318 nan 8.150 nan 0.000 0.445 54 A N -0.653 122.084 122.820 -0.138 0.000 2.019 54 A HA -0.133 4.189 4.320 0.002 0.000 0.219 54 A C 1.601 179.127 177.584 -0.097 0.000 1.164 54 A CA 1.789 53.760 52.037 -0.110 0.000 0.644 54 A CB -0.356 18.581 19.000 -0.103 0.000 0.805 54 A HN 0.442 nan 8.150 nan 0.000 0.449 55 D N -1.380 118.965 120.400 -0.092 0.000 2.354 55 D HA 0.036 4.678 4.640 0.002 0.000 0.209 55 D C 1.698 177.948 176.300 -0.083 0.000 1.015 55 D CA 0.387 54.348 54.000 -0.065 0.000 0.867 55 D CB -0.071 40.712 40.800 -0.028 0.000 0.933 55 D HN 0.543 nan 8.370 nan 0.000 0.520 56 M N 0.329 119.847 119.600 -0.137 0.000 2.080 56 M HA -0.231 4.250 4.480 0.002 0.000 0.260 56 M C 1.849 177.956 176.300 -0.322 0.000 1.068 56 M CA 1.580 56.707 55.300 -0.289 0.000 1.109 56 M CB 0.095 32.449 32.600 -0.411 0.000 1.342 56 M HN -0.124 nan 8.290 nan 0.000 0.405 57 Q N -0.500 119.163 119.800 -0.228 0.000 2.084 57 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 57 Q C 2.027 177.949 176.000 -0.130 0.000 0.978 57 Q CA 1.507 57.199 55.803 -0.186 0.000 0.844 57 Q CB -0.457 28.200 28.738 -0.136 0.000 0.898 57 Q HN 0.771 nan 8.270 nan 0.000 0.426 58 G N 0.177 108.920 108.800 -0.095 0.000 2.408 58 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 58 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 58 G C 1.512 176.390 174.900 -0.037 0.000 1.150 58 G CA 0.685 45.751 45.100 -0.056 0.000 0.776 58 G HN 0.191 nan 8.290 nan 0.000 0.542 59 V N 0.564 120.458 119.914 -0.033 0.000 2.295 59 V HA -0.179 3.942 4.120 0.002 0.000 0.246 59 V C 3.025 179.133 176.094 0.024 0.000 1.049 59 V CA 1.559 63.875 62.300 0.028 0.000 1.024 59 V CB -0.392 31.506 31.823 0.125 0.000 0.648 59 V HN 0.250 nan 8.190 nan 0.000 0.447 60 V N -0.364 119.510 119.914 -0.067 0.000 2.358 60 V HA -0.262 3.859 4.120 0.002 0.000 0.246 60 V C 2.562 178.644 176.094 -0.019 0.000 1.047 60 V CA 2.570 64.837 62.300 -0.055 0.000 1.035 60 V CB -0.964 30.750 31.823 -0.182 0.000 0.658 60 V HN 0.603 nan 8.190 nan 0.000 0.452 61 T N -0.226 114.305 114.554 -0.038 0.000 2.652 61 T HA -0.207 4.145 4.350 0.002 0.000 0.267 61 T C 1.664 176.369 174.700 0.008 0.000 1.039 61 T CA 1.846 63.935 62.100 -0.019 0.000 1.153 61 T CB -0.380 68.471 68.868 -0.028 0.000 0.863 61 T HN 0.469 nan 8.240 nan 0.000 0.428 62 D N 0.528 120.934 120.400 0.010 0.000 2.183 62 D HA 0.020 4.661 4.640 0.002 0.000 0.203 62 D C 2.313 178.636 176.300 0.039 0.000 0.969 62 D CA 0.934 54.945 54.000 0.019 0.000 0.842 62 D CB -0.651 40.156 40.800 0.013 0.000 0.957 62 D HN 0.479 nan 8.370 nan 0.000 0.484 63 G N 0.794 109.631 108.800 0.062 0.000 2.402 63 G HA2 -0.255 3.707 3.960 0.002 0.000 0.216 63 G HA3 -0.255 3.707 3.960 0.002 0.000 0.216 63 G C 1.588 176.592 174.900 0.173 0.000 1.162 63 G CA 0.820 45.983 45.100 0.105 0.000 0.777 63 G HN 0.140 nan 8.290 nan 0.000 0.539 64 M N 1.845 121.538 119.600 0.156 0.000 2.080 64 M HA 0.097 4.578 4.480 0.002 0.000 0.260 64 M C 2.636 179.030 176.300 0.157 0.000 1.068 64 M CA 1.820 57.236 55.300 0.193 0.000 1.109 64 M CB -0.577 32.063 32.600 0.067 0.000 1.342 64 M HN 0.213 nan 8.290 nan 0.000 0.405 65 A N -1.603 121.265 122.820 0.080 0.000 2.019 65 A HA -0.128 4.193 4.320 0.002 0.000 0.219 65 A C 2.335 179.938 177.584 0.031 0.000 1.164 65 A CA 2.032 54.098 52.037 0.047 0.000 0.644 65 A CB -1.188 17.827 19.000 0.026 0.000 0.805 65 A HN 0.615 nan 8.150 nan 0.000 0.449 66 S N -1.580 114.135 115.700 0.026 0.000 2.406 66 S HA 0.331 4.802 4.470 0.002 0.000 0.228 66 S C 1.212 175.764 174.600 -0.080 0.000 1.020 66 S CA 1.650 59.839 58.200 -0.019 0.000 0.965 66 S CB -0.643 62.545 63.200 -0.019 0.000 0.798 66 S HN 1.989 nan 8.310 nan 0.000 0.488 67 G N 0.230 108.965 108.800 -0.108 0.000 2.728 67 G HA2 -0.203 3.758 3.960 0.002 0.000 0.294 67 G HA3 -0.203 3.758 3.960 0.002 0.000 0.294 67 G C 0.195 174.592 174.900 -0.839 0.000 1.342 67 G CA -0.164 44.753 45.100 -0.306 0.000 0.866 67 G HN 0.712 nan 8.290 nan 0.000 0.534 68 L N -0.110 120.605 121.223 -0.845 0.000 2.081 68 L HA 0.011 4.353 4.340 0.002 0.000 0.212 68 L C 2.293 178.932 176.870 -0.386 0.000 1.080 68 L CA 3.172 57.572 54.840 -0.733 0.000 0.754 68 L CB -0.620 41.288 42.059 -0.251 0.000 0.893 68 L HN 0.797 nan 8.230 nan 0.000 0.433 69 D N -0.840 119.408 120.400 -0.253 0.000 2.221 69 D HA -0.181 4.461 4.640 0.002 0.000 0.204 69 D C 1.243 177.462 176.300 -0.135 0.000 0.982 69 D CA 1.124 55.036 54.000 -0.145 0.000 0.857 69 D CB 0.142 40.882 40.800 -0.100 0.000 0.934 69 D HN 0.193 nan 8.370 nan 0.000 0.475 70 K N 0.363 120.652 120.400 -0.185 0.000 2.455 70 K HA 0.102 4.423 4.320 0.002 0.000 0.206 70 K C -0.310 176.211 176.600 -0.132 0.000 1.027 70 K CA -0.071 56.139 56.287 -0.129 0.000 1.113 70 K CB 0.639 33.077 32.500 -0.103 0.000 0.850 70 K HN 0.022 nan 8.250 nan 0.000 0.503 71 D N 0.491 120.785 120.400 -0.177 0.000 2.911 71 D HA -0.221 4.420 4.640 0.002 0.000 0.227 71 D C -0.655 175.660 176.300 0.024 0.000 1.164 71 D CA 0.728 54.687 54.000 -0.068 0.000 0.782 71 D CB -1.706 39.111 40.800 0.029 0.000 1.094 71 D HN 0.341 nan 8.370 nan 0.000 0.425 72 Y N -3.048 117.246 120.300 -0.010 0.000 3.689 72 Y HA -0.280 4.272 4.550 0.003 0.000 0.221 72 Y C 0.426 176.327 175.900 0.003 0.000 1.247 72 Y CA 0.570 58.668 58.100 -0.003 0.000 1.671 72 Y CB -1.727 36.731 38.460 -0.002 0.000 1.521 72 Y HN 0.330 nan 8.280 nan 0.000 0.632 73 L N 0.026 121.276 121.223 0.045 0.000 2.408 73 L HA 0.381 4.722 4.340 0.002 0.000 0.268 73 L C 0.230 177.084 176.870 -0.025 0.000 0.986 73 L CA -1.156 53.687 54.840 0.005 0.000 0.820 73 L CB 2.131 44.133 42.059 -0.095 0.000 1.303 73 L HN 0.024 nan 8.230 nan 0.000 0.411 74 K N 3.916 124.312 120.400 -0.007 0.000 2.447 74 K HA 0.195 4.516 4.320 0.002 0.000 0.281 74 K C -2.289 174.294 176.600 -0.029 0.000 1.031 74 K CA -1.153 55.126 56.287 -0.012 0.000 1.019 74 K CB 0.674 33.175 32.500 0.002 0.000 0.918 74 K HN 0.160 nan 8.250 nan 0.000 0.476 75 P HA -0.036 nan 4.420 nan 0.000 0.265 75 P C -1.080 176.217 177.300 -0.005 0.000 1.193 75 P CA 0.412 63.500 63.100 -0.021 0.000 0.765 75 P CB 0.425 32.118 31.700 -0.010 0.000 0.823 76 D N -0.767 119.637 120.400 0.006 0.000 3.012 76 D HA -0.176 4.466 4.640 0.002 0.000 0.222 76 D C 0.011 176.323 176.300 0.020 0.000 1.167 76 D CA 0.968 54.982 54.000 0.024 0.000 0.854 76 D CB -1.445 39.371 40.800 0.025 0.000 1.107 76 D HN 0.457 nan 8.370 nan 0.000 0.421 77 D N 0.692 121.097 120.400 0.009 0.000 2.451 77 D HA 0.030 4.671 4.640 0.002 0.000 0.254 77 D C 1.367 177.683 176.300 0.028 0.000 1.204 77 D CA 0.843 54.852 54.000 0.015 0.000 0.896 77 D CB 0.773 41.579 40.800 0.011 0.000 1.136 77 D HN 0.194 nan 8.370 nan 0.000 0.499 78 S N 3.977 119.695 115.700 0.029 0.000 2.474 78 S HA -0.138 4.333 4.470 0.002 0.000 0.235 78 S C 1.554 176.179 174.600 0.041 0.000 0.997 78 S CA 0.523 58.744 58.200 0.035 0.000 0.949 78 S CB 0.020 63.237 63.200 0.030 0.000 0.766 78 S HN 0.530 nan 8.310 nan 0.000 0.517 79 R N 0.493 121.017 120.500 0.039 0.000 2.275 79 R HA 0.224 4.565 4.340 0.002 0.000 0.199 79 R C -0.277 176.060 176.300 0.061 0.000 0.989 79 R CA 0.196 56.324 56.100 0.047 0.000 1.016 79 R CB -0.044 30.280 30.300 0.039 0.000 0.918 79 R HN 0.281 nan 8.270 nan 0.000 0.473 80 V N 1.978 121.923 119.914 0.052 0.000 2.389 80 V HA 0.068 4.189 4.120 0.002 0.000 0.264 80 V C 1.356 177.474 176.094 0.039 0.000 1.049 80 V CA 0.057 62.382 62.300 0.042 0.000 0.932 80 V CB 1.138 32.977 31.823 0.026 0.000 1.011 80 V HN 0.187 nan 8.190 nan 0.000 0.475 81 I N 3.644 124.210 120.570 -0.006 0.000 2.406 81 I HA 0.164 4.336 4.170 0.002 0.000 0.249 81 I C 1.100 177.178 176.117 -0.064 0.000 1.122 81 I CA 1.246 62.511 61.300 -0.058 0.000 1.431 81 I CB 0.105 38.010 38.000 -0.159 0.000 1.087 81 I HN 0.711 nan 8.210 nan 0.000 0.424 82 A N -0.133 122.654 122.820 -0.055 0.000 2.608 82 A HA 0.656 4.977 4.320 0.002 0.000 0.292 82 A C -1.212 176.477 177.584 0.175 0.000 1.066 82 A CA -0.552 51.521 52.037 0.061 0.000 0.676 82 A CB 1.079 20.102 19.000 0.039 0.000 1.277 82 A HN 0.346 nan 8.150 nan 0.000 0.413 83 H N -0.677 118.472 119.070 0.132 0.000 3.042 83 H HA 0.764 5.321 4.556 0.002 0.000 0.346 83 H C -0.704 174.743 175.328 0.198 0.000 1.294 83 H CA 0.063 56.203 56.048 0.154 0.000 1.141 83 H CB 0.931 30.719 29.762 0.044 0.000 1.872 83 H HN 1.001 nan 8.280 nan 0.000 0.541 84 T N -1.163 113.539 114.554 0.245 0.000 2.897 84 T HA 0.373 4.724 4.350 0.002 0.000 0.278 84 T C 0.399 175.227 174.700 0.214 0.000 0.981 84 T CA -0.994 61.194 62.100 0.147 0.000 0.973 84 T CB 1.576 70.564 68.868 0.199 0.000 1.092 84 T HN 0.804 nan 8.240 nan 0.000 0.543 85 K N 0.151 120.638 120.400 0.144 0.000 2.180 85 K HA 0.355 4.677 4.320 0.002 0.000 0.251 85 K C -0.370 176.340 176.600 0.184 0.000 1.014 85 K CA -0.907 55.476 56.287 0.161 0.000 0.913 85 K CB 0.235 32.797 32.500 0.103 0.000 1.008 85 K HN 0.480 nan 8.250 nan 0.000 0.490 86 L N 2.972 124.293 121.223 0.162 0.000 2.360 86 L HA 0.301 4.642 4.340 0.002 0.000 0.276 86 L C -0.418 176.537 176.870 0.142 0.000 1.121 86 L CA -0.034 54.904 54.840 0.163 0.000 0.845 86 L CB 0.326 42.460 42.059 0.126 0.000 1.143 86 L HN 0.683 nan 8.230 nan 0.000 0.452 87 I N 1.863 122.542 120.570 0.181 0.000 2.689 87 I HA 0.907 5.078 4.170 0.002 0.000 0.299 87 I C 0.190 176.405 176.117 0.164 0.000 1.059 87 I CA -0.636 60.759 61.300 0.159 0.000 1.055 87 I CB 1.896 40.008 38.000 0.187 0.000 1.243 87 I HN 0.606 nan 8.210 nan 0.000 0.425 88 G N 2.222 111.031 108.800 0.015 0.000 2.705 88 G HA2 0.519 4.480 3.960 0.002 0.000 0.299 88 G HA3 0.519 4.480 3.960 0.002 0.000 0.299 88 G C -0.445 174.159 174.900 -0.492 0.000 1.315 88 G CA -0.607 44.361 45.100 -0.220 0.000 1.045 88 G HN 0.932 nan 8.290 nan 0.000 0.517 89 S N -1.362 113.853 115.700 -0.808 0.000 2.552 89 S HA 0.386 4.857 4.470 0.002 0.000 0.289 89 S C 1.464 175.954 174.600 -0.183 0.000 1.304 89 S CA 0.720 58.579 58.200 -0.568 0.000 1.063 89 S CB 0.777 63.774 63.200 -0.338 0.000 0.848 89 S HN 2.487 nan 8.310 nan 0.000 0.499 90 G N 1.749 110.518 108.800 -0.052 0.000 2.205 90 G HA2 -0.242 3.719 3.960 0.002 0.000 0.261 90 G HA3 -0.242 3.719 3.960 0.002 0.000 0.261 90 G C -0.109 174.796 174.900 0.009 0.000 0.980 90 G CA 0.451 45.547 45.100 -0.006 0.000 0.632 90 G HN 0.828 nan 8.290 nan 0.000 0.533 91 E N 0.301 120.509 120.200 0.013 0.000 2.254 91 E HA 0.644 4.995 4.350 0.002 0.000 0.261 91 E C 0.299 176.941 176.600 0.070 0.000 1.051 91 E CA -0.356 56.064 56.400 0.033 0.000 0.902 91 E CB 0.987 30.704 29.700 0.027 0.000 1.168 91 E HN 0.573 nan 8.360 nan 0.000 0.423 92 K N 0.401 120.834 120.400 0.055 0.000 2.555 92 K HA 0.613 4.934 4.320 0.002 0.000 0.279 92 K C -1.736 174.889 176.600 0.040 0.000 0.986 92 K CA -0.865 55.455 56.287 0.055 0.000 0.880 92 K CB 2.205 34.723 32.500 0.029 0.000 1.474 92 K HN 0.357 nan 8.250 nan 0.000 0.433 93 D N -0.210 120.208 120.400 0.031 0.000 2.717 93 D HA 0.349 4.990 4.640 0.002 0.000 0.223 93 D C -1.878 174.405 176.300 -0.029 0.000 1.240 93 D CA -0.168 53.840 54.000 0.012 0.000 0.801 93 D CB 2.705 43.532 40.800 0.045 0.000 1.556 93 D HN 0.562 nan 8.370 nan 0.000 0.462 94 S N 1.497 117.165 115.700 -0.052 0.000 2.513 94 S HA 0.794 5.266 4.470 0.002 0.000 0.299 94 S C -1.618 172.935 174.600 -0.080 0.000 1.087 94 S CA -0.573 57.568 58.200 -0.099 0.000 1.012 94 S CB 1.381 64.514 63.200 -0.111 0.000 1.044 94 S HN 0.389 nan 8.310 nan 0.000 0.485 95 V N 3.703 123.559 119.914 -0.097 0.000 2.789 95 V HA 0.765 4.886 4.120 0.002 0.000 0.311 95 V C -0.760 175.323 176.094 -0.019 0.000 1.073 95 V CA -0.122 62.162 62.300 -0.027 0.000 0.921 95 V CB 2.319 34.170 31.823 0.047 0.000 1.009 95 V HN 1.008 nan 8.190 nan 0.000 0.426 96 T N 7.193 121.753 114.554 0.010 0.000 2.856 96 T HA 0.769 5.120 4.350 0.002 0.000 0.283 96 T C -0.930 173.837 174.700 0.111 0.000 1.008 96 T CA -0.121 61.957 62.100 -0.037 0.000 0.997 96 T CB 1.130 69.940 68.868 -0.097 0.000 0.992 96 T HN 0.694 nan 8.240 nan 0.000 0.454 97 F N -0.653 119.322 119.950 0.041 0.000 2.629 97 F HA 0.714 5.242 4.527 0.002 0.000 0.316 97 F C -0.950 174.881 175.800 0.053 0.000 1.081 97 F CA -1.429 56.603 58.000 0.054 0.000 0.954 97 F CB 0.904 39.955 39.000 0.084 0.000 1.337 97 F HN 0.201 nan 8.300 nan 0.000 0.474 98 D N 1.702 122.232 120.400 0.217 0.000 2.343 98 D HA 0.210 4.851 4.640 0.002 0.000 0.255 98 D C 1.167 177.583 176.300 0.194 0.000 1.187 98 D CA -0.108 53.960 54.000 0.114 0.000 0.875 98 D CB 2.137 42.998 40.800 0.102 0.000 1.136 98 D HN 0.487 nan 8.370 nan 0.000 0.469 99 V N 2.406 122.356 119.914 0.060 0.000 2.759 99 V HA -0.218 3.903 4.120 0.002 0.000 0.256 99 V C 2.305 178.437 176.094 0.063 0.000 1.080 99 V CA 1.841 64.183 62.300 0.070 0.000 1.101 99 V CB -0.594 31.222 31.823 -0.012 0.000 0.698 99 V HN 0.612 nan 8.190 nan 0.000 0.477 100 S N 0.116 115.850 115.700 0.058 0.000 2.469 100 S HA -0.201 4.270 4.470 0.002 0.000 0.238 100 S C 1.735 176.369 174.600 0.056 0.000 0.998 100 S CA 1.087 59.316 58.200 0.048 0.000 0.957 100 S CB -0.457 62.768 63.200 0.043 0.000 0.764 100 S HN 0.662 nan 8.310 nan 0.000 0.514 101 K N 0.409 120.854 120.400 0.075 0.000 2.439 101 K HA 0.231 4.552 4.320 0.002 0.000 0.197 101 K C 0.509 177.099 176.600 -0.015 0.000 1.041 101 K CA 0.329 56.647 56.287 0.052 0.000 0.970 101 K CB -0.206 32.334 32.500 0.066 0.000 0.773 101 K HN 0.441 nan 8.250 nan 0.000 0.479 107 Q N 2.086 121.773 119.800 -0.187 0.000 2.316 107 Q HA 0.559 4.900 4.340 0.002 0.000 0.264 107 Q C -1.700 174.100 176.000 -0.333 0.000 0.987 107 Q CA -0.358 55.371 55.803 -0.122 0.000 0.852 107 Q CB 0.899 29.596 28.738 -0.069 0.000 1.287 107 Q HN 0.532 nan 8.270 nan 0.000 0.448 108 Y N 2.324 122.631 120.300 0.010 0.000 2.487 108 Y HA 0.631 5.182 4.550 0.002 0.000 0.337 108 Y C -0.151 175.762 175.900 0.022 0.000 1.076 108 Y CA -0.881 57.226 58.100 0.013 0.000 1.115 108 Y CB 1.615 40.084 38.460 0.015 0.000 1.235 108 Y HN 0.414 nan 8.280 nan 0.000 0.468 109 M N 3.614 123.299 119.600 0.142 0.000 2.464 109 M HA 0.363 4.845 4.480 0.002 0.000 0.308 109 M C -1.130 175.235 176.300 0.108 0.000 1.127 109 M CA -0.992 54.347 55.300 0.066 0.000 0.913 109 M CB 1.567 34.178 32.600 0.020 0.000 1.689 109 M HN 0.606 nan 8.290 nan 0.000 0.445 110 F N 1.610 121.526 119.950 -0.057 0.000 2.507 110 F HA 0.982 5.510 4.527 0.002 0.000 0.327 110 F C -1.045 174.713 175.800 -0.070 0.000 1.068 110 F CA -1.209 56.535 58.000 -0.427 0.000 0.965 110 F CB 1.239 39.755 39.000 -0.807 0.000 1.192 110 F HN 0.532 nan 8.300 nan 0.000 0.476 111 F N -0.204 119.672 119.950 -0.123 0.000 2.741 111 F HA 0.554 5.082 4.527 0.002 0.000 0.311 111 F C -1.564 174.404 175.800 0.280 0.000 1.149 111 F CA -1.855 56.214 58.000 0.116 0.000 0.930 111 F CB 0.530 39.521 39.000 -0.015 0.000 1.312 111 F HN 0.851 nan 8.300 nan 0.000 0.450 112 C N 2.208 121.814 119.300 0.510 0.000 2.347 112 C HA 0.752 5.213 4.460 0.002 0.000 0.353 112 C C 1.502 176.685 174.990 0.321 0.000 1.273 112 C CA 0.352 59.580 59.018 0.349 0.000 1.861 112 C CB -0.073 27.794 27.740 0.212 0.000 2.420 112 C HN 1.066 nan 8.230 nan 0.000 0.542 113 A N 4.417 127.375 122.820 0.230 0.000 2.014 113 A HA 0.178 4.499 4.320 0.002 0.000 0.218 113 A C 2.175 179.799 177.584 0.068 0.000 1.163 113 A CA 1.677 53.858 52.037 0.239 0.000 0.652 113 A CB -0.514 18.614 19.000 0.213 0.000 0.808 113 A HN 1.333 nan 8.150 nan 0.000 0.449 114 A N -0.730 122.073 122.820 -0.029 0.000 1.929 114 A HA 0.004 4.326 4.320 0.002 0.000 0.216 114 A C 0.788 177.989 177.584 -0.638 0.000 1.176 114 A CA 1.170 52.976 52.037 -0.385 0.000 0.628 114 A CB -0.404 18.296 19.000 -0.500 0.000 0.816 114 A HN 0.656 nan 8.150 nan 0.000 0.444 115 H N -2.065 117.023 119.070 0.030 0.000 2.569 115 H HA 0.545 5.103 4.556 0.003 0.000 0.247 115 H C 0.778 176.116 175.328 0.017 0.000 1.346 115 H CA 0.010 56.055 56.048 -0.004 0.000 1.502 115 H CB 1.072 30.841 29.762 0.011 0.000 1.512 115 H HN 0.262 nan 8.280 nan 0.000 0.502 116 A N 2.104 124.964 122.820 0.067 0.000 2.121 116 A HA -0.027 4.294 4.320 0.002 0.000 0.218 116 A C 2.342 179.939 177.584 0.021 0.000 1.154 116 A CA 1.301 53.371 52.037 0.055 0.000 0.679 116 A CB -0.398 18.568 19.000 -0.058 0.000 0.795 116 A HN 0.694 nan 8.150 nan 0.000 0.458 117 A N -0.551 122.282 122.820 0.021 0.000 2.070 117 A HA 0.086 4.407 4.320 0.002 0.000 0.220 117 A C 1.259 178.851 177.584 0.013 0.000 1.159 117 A CA 0.660 52.696 52.037 -0.001 0.000 0.656 117 A CB -0.476 18.519 19.000 -0.008 0.000 0.800 117 A HN 0.538 nan 8.150 nan 0.000 0.453 118 M N 1.143 120.764 119.600 0.036 0.000 2.220 118 M HA 0.260 4.741 4.480 0.002 0.000 0.343 118 M C -0.091 176.357 176.300 0.247 0.000 1.470 118 M CA 0.367 55.682 55.300 0.025 0.000 1.161 118 M CB 0.263 32.684 32.600 -0.300 0.000 1.737 118 M HN 0.453 nan 8.290 nan 0.000 0.464 119 K N 1.993 122.504 120.400 0.184 0.000 2.579 119 K HA 0.937 5.258 4.320 0.002 0.000 0.284 119 K C -1.012 175.345 176.600 -0.406 0.000 0.990 119 K CA -1.116 55.140 56.287 -0.051 0.000 0.880 119 K CB 2.029 34.488 32.500 -0.069 0.000 1.488 119 K HN 0.633 nan 8.250 nan 0.000 0.425 120 G N 0.154 108.309 108.800 -1.076 0.000 2.548 120 G HA2 0.476 4.437 3.960 0.002 0.000 0.301 120 G HA3 0.476 4.437 3.960 0.002 0.000 0.301 120 G C -1.570 172.892 174.900 -0.729 0.000 1.349 120 G CA -0.656 43.869 45.100 -0.959 0.000 0.792 120 G HN 0.487 nan 8.290 nan 0.000 0.481 121 T N 0.157 114.613 114.554 -0.163 0.000 2.902 121 T HA 0.638 4.990 4.350 0.002 0.000 0.283 121 T C -0.670 174.222 174.700 0.319 0.000 1.009 121 T CA -0.213 61.925 62.100 0.063 0.000 1.051 121 T CB 1.414 70.312 68.868 0.050 0.000 0.999 121 T HN 0.572 nan 8.240 nan 0.000 0.474 122 L N 2.251 123.653 121.223 0.299 0.000 2.381 122 L HA 0.744 5.085 4.340 0.002 0.000 0.274 122 L C -0.639 176.343 176.870 0.186 0.000 0.988 122 L CA -0.224 54.781 54.840 0.275 0.000 0.824 122 L CB 2.008 44.257 42.059 0.317 0.000 1.263 122 L HN 0.614 nan 8.230 nan 0.000 0.410 123 T N 5.227 119.844 114.554 0.104 0.000 2.886 123 T HA 0.493 4.844 4.350 0.002 0.000 0.292 123 T C -0.670 174.039 174.700 0.016 0.000 1.012 123 T CA -0.470 61.679 62.100 0.082 0.000 0.982 123 T CB 0.979 69.892 68.868 0.075 0.000 1.018 123 T HN 0.491 nan 8.240 nan 0.000 0.451 124 L N 3.766 125.002 121.223 0.021 0.000 2.367 124 L HA 0.650 4.991 4.340 0.002 0.000 0.275 124 L C 0.702 177.577 176.870 0.007 0.000 1.129 124 L CA -0.039 54.794 54.840 -0.011 0.000 0.839 124 L CB 0.381 42.443 42.059 0.005 0.000 1.133 124 L HN 0.830 nan 8.230 nan 0.000 0.453 125 K N 0.000 120.399 120.400 -0.002 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.293 56.287 0.010 0.000 0.838 125 K CB 0.000 32.509 32.500 0.015 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543