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 1pey_1_B DATA FIRST_RESID 3 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPLK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.531 175.510 0.035 0.000 1.280 3 N CA 0.000 53.058 53.050 0.013 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 E N -0.791 119.449 120.200 0.066 0.000 2.539 4 E HA 0.307 4.662 4.350 0.008 0.000 0.332 4 E C -1.963 174.729 176.600 0.153 0.000 0.910 4 E CA -0.416 56.059 56.400 0.124 0.000 0.785 4 E CB 0.800 30.604 29.700 0.174 0.000 1.406 4 E HN 0.523 nan 8.360 nan 0.000 0.391 5 K N 3.472 123.936 120.400 0.106 0.000 2.174 5 K HA 0.592 4.917 4.320 0.008 0.000 0.275 5 K C -0.294 176.310 176.600 0.006 0.000 1.015 5 K CA -0.244 56.093 56.287 0.083 0.000 0.933 5 K CB 1.116 33.769 32.500 0.255 0.000 1.025 5 K HN 0.381 nan 8.250 nan 0.000 0.463 6 I N 3.094 123.624 120.570 -0.067 0.000 2.533 6 I HA 0.264 4.439 4.170 0.008 0.000 0.290 6 I C -1.008 175.097 176.117 -0.019 0.000 1.056 6 I CA -0.809 60.389 61.300 -0.171 0.000 1.057 6 I CB 1.646 39.344 38.000 -0.505 0.000 1.240 6 I HN 0.392 nan 8.210 nan 0.000 0.423 7 L N 6.786 128.022 121.223 0.022 0.000 2.295 7 L HA 0.582 4.926 4.340 0.008 0.000 0.285 7 L C -1.223 175.679 176.870 0.052 0.000 1.035 7 L CA -0.742 54.160 54.840 0.103 0.000 0.806 7 L CB 1.508 43.621 42.059 0.089 0.000 1.214 7 L HN 0.495 nan 8.230 nan 0.000 0.426 8 I N 5.578 126.207 120.570 0.098 0.000 2.354 8 I HA 0.260 4.435 4.170 0.008 0.000 0.286 8 I C -0.293 175.888 176.117 0.107 0.000 1.007 8 I CA -0.263 61.103 61.300 0.111 0.000 1.167 8 I CB 1.682 39.775 38.000 0.156 0.000 1.320 8 I HN 0.131 nan 8.210 nan 0.000 0.458 9 V N 5.703 125.673 119.914 0.094 0.000 2.311 9 V HA 0.544 4.669 4.120 0.008 0.000 0.275 9 V C -0.518 175.636 176.094 0.100 0.000 1.022 9 V CA -0.328 62.022 62.300 0.082 0.000 0.830 9 V CB 1.181 33.037 31.823 0.055 0.000 1.012 9 V HN 0.680 nan 8.190 nan 0.000 0.452 10 D N 3.058 123.518 120.400 0.101 0.000 2.886 10 D HA 0.158 4.803 4.640 0.008 0.000 0.216 10 D C -0.194 176.153 176.300 0.079 0.000 1.256 10 D CA -0.302 53.763 54.000 0.107 0.000 0.844 10 D CB 2.761 43.655 40.800 0.158 0.000 1.669 10 D HN 0.583 nan 8.370 nan 0.000 0.513 11 D N 1.592 122.028 120.400 0.060 0.000 2.349 11 D HA -0.064 4.580 4.640 0.008 0.000 0.215 11 D C -0.005 176.319 176.300 0.038 0.000 1.016 11 D CA 0.355 54.382 54.000 0.044 0.000 0.870 11 D CB 0.167 40.987 40.800 0.033 0.000 0.917 11 D HN 0.285 nan 8.370 nan 0.000 0.524 12 Q N 0.777 120.602 119.800 0.041 0.000 2.406 12 Q HA 0.266 4.610 4.340 0.008 0.000 0.242 12 Q C 0.678 176.702 176.000 0.040 0.000 1.036 12 Q CA -0.382 55.438 55.803 0.028 0.000 0.904 12 Q CB 1.401 30.144 28.738 0.009 0.000 1.244 12 Q HN -0.027 nan 8.270 nan 0.000 0.478 13 S N 1.982 117.703 115.700 0.036 0.000 2.390 13 S HA -0.295 4.179 4.470 0.008 0.000 0.234 13 S C 1.740 176.366 174.600 0.042 0.000 1.063 13 S CA 1.700 59.923 58.200 0.040 0.000 1.108 13 S CB -0.429 62.789 63.200 0.030 0.000 0.975 13 S HN 0.954 nan 8.310 nan 0.000 0.442 14 G N 2.476 111.294 108.800 0.030 0.000 2.586 14 G HA2 -0.281 3.684 3.960 0.008 0.000 0.218 14 G HA3 -0.281 3.684 3.960 0.008 0.000 0.218 14 G C 1.417 176.345 174.900 0.046 0.000 1.216 14 G CA 1.407 46.524 45.100 0.027 0.000 0.786 14 G HN 0.676 nan 8.290 nan 0.000 0.583 15 I N -1.380 119.223 120.570 0.054 0.000 2.394 15 I HA 0.047 4.222 4.170 0.008 0.000 0.251 15 I C 2.626 178.855 176.117 0.187 0.000 1.136 15 I CA 1.584 62.953 61.300 0.115 0.000 1.425 15 I CB -0.344 37.693 38.000 0.061 0.000 1.079 15 I HN 0.134 nan 8.210 nan 0.000 0.425 16 R N 1.881 122.468 120.500 0.145 0.000 2.070 16 R HA -0.091 4.253 4.340 0.008 0.000 0.233 16 R C 2.378 178.743 176.300 0.109 0.000 1.137 16 R CA 2.062 58.250 56.100 0.147 0.000 0.945 16 R CB -0.310 30.059 30.300 0.115 0.000 0.845 16 R HN 0.416 nan 8.270 nan 0.000 0.430 17 I N 0.785 121.402 120.570 0.080 0.000 2.361 17 I HA -0.265 3.910 4.170 0.008 0.000 0.251 17 I C 2.191 178.332 176.117 0.040 0.000 1.133 17 I CA 0.706 62.040 61.300 0.057 0.000 1.413 17 I CB -0.134 37.893 38.000 0.044 0.000 1.073 17 I HN 0.229 nan 8.210 nan 0.000 0.424 18 L N 0.083 121.332 121.223 0.043 0.000 2.109 18 L HA -0.100 4.244 4.340 0.008 0.000 0.207 18 L C 2.237 179.088 176.870 -0.032 0.000 1.086 18 L CA 1.415 56.264 54.840 0.015 0.000 0.760 18 L CB -0.265 41.814 42.059 0.033 0.000 0.910 18 L HN 0.168 nan 8.230 nan 0.000 0.437 19 L N -0.515 120.700 121.223 -0.014 0.000 2.056 19 L HA -0.239 4.105 4.340 0.008 0.000 0.207 19 L C 2.398 179.155 176.870 -0.188 0.000 1.078 19 L CA 1.409 56.141 54.840 -0.181 0.000 0.749 19 L CB -0.472 41.522 42.059 -0.107 0.000 0.901 19 L HN 0.470 nan 8.230 nan 0.000 0.433 20 N N 0.337 119.042 118.700 0.008 0.000 2.104 20 N HA -0.287 4.457 4.740 0.008 0.000 0.190 20 N C 1.734 177.262 175.510 0.030 0.000 1.024 20 N CA 1.763 54.863 53.050 0.083 0.000 0.853 20 N CB 0.078 38.613 38.487 0.081 0.000 1.008 20 N HN 0.305 nan 8.380 nan 0.000 0.424 21 E N 0.081 120.269 120.200 -0.019 0.000 2.268 21 E HA -0.027 4.327 4.350 0.008 0.000 0.195 21 E C 1.920 178.481 176.600 -0.065 0.000 0.995 21 E CA 0.409 56.794 56.400 -0.024 0.000 0.836 21 E CB 0.039 29.725 29.700 -0.023 0.000 0.763 21 E HN 0.170 nan 8.360 nan 0.000 0.491 22 V N 0.030 119.836 119.914 -0.180 0.000 2.323 22 V HA -0.185 3.940 4.120 0.008 0.000 0.244 22 V C 1.776 177.755 176.094 -0.192 0.000 1.041 22 V CA 1.616 63.751 62.300 -0.275 0.000 1.025 22 V CB -0.597 30.904 31.823 -0.536 0.000 0.656 22 V HN 0.249 nan 8.190 nan 0.000 0.451 23 F N 0.919 120.887 119.950 0.029 0.000 2.293 23 F HA -0.046 4.485 4.527 0.007 0.000 0.300 23 F C 2.152 178.043 175.800 0.152 0.000 1.086 23 F CA 0.980 59.054 58.000 0.123 0.000 1.375 23 F CB -1.237 37.785 39.000 0.036 0.000 1.045 23 F HN 0.220 nan 8.300 nan 0.000 0.516 24 N N 0.239 119.063 118.700 0.206 0.000 2.084 24 N HA -0.211 4.533 4.740 0.008 0.000 0.190 24 N C 1.949 177.503 175.510 0.072 0.000 1.030 24 N CA 0.997 54.115 53.050 0.114 0.000 0.849 24 N CB -0.183 38.336 38.487 0.054 0.000 1.012 24 N HN 0.201 nan 8.380 nan 0.000 0.423 25 K N 1.523 121.952 120.400 0.047 0.000 2.152 25 K HA -0.146 4.178 4.320 0.008 0.000 0.206 25 K C 1.478 178.096 176.600 0.029 0.000 1.048 25 K CA 1.187 57.486 56.287 0.020 0.000 0.933 25 K CB 0.143 32.642 32.500 -0.003 0.000 0.721 25 K HN 0.249 nan 8.250 nan 0.000 0.447 26 E N -1.277 118.977 120.200 0.089 0.000 2.216 26 E HA -0.058 4.297 4.350 0.008 0.000 0.192 26 E C 0.801 177.359 176.600 -0.070 0.000 0.988 26 E CA 0.872 57.321 56.400 0.082 0.000 0.834 26 E CB 0.294 30.178 29.700 0.307 0.000 0.772 26 E HN 0.607 nan 8.360 nan 0.000 0.479 27 G N 0.187 108.957 108.800 -0.049 0.000 2.164 27 G HA2 -0.190 3.774 3.960 0.008 0.000 0.154 27 G HA3 -0.190 3.774 3.960 0.008 0.000 0.154 27 G C -0.422 174.354 174.900 -0.207 0.000 1.014 27 G CA -0.457 44.552 45.100 -0.151 0.000 0.683 27 G HN 0.097 nan 8.290 nan 0.000 0.500 28 Y N 0.597 120.910 120.300 0.022 0.000 2.320 28 Y HA 0.600 5.154 4.550 0.008 0.000 0.324 28 Y C 0.819 176.679 175.900 -0.067 0.000 1.190 28 Y CA -0.490 57.597 58.100 -0.023 0.000 1.215 28 Y CB 1.070 39.508 38.460 -0.037 0.000 1.221 28 Y HN 0.169 nan 8.280 nan 0.000 0.486 29 Q N 2.667 122.492 119.800 0.041 0.000 2.314 29 Q HA 0.281 4.625 4.340 0.008 0.000 0.257 29 Q C -0.682 175.123 176.000 -0.324 0.000 0.975 29 Q CA -0.556 55.157 55.803 -0.151 0.000 0.933 29 Q CB 0.644 29.277 28.738 -0.176 0.000 1.195 29 Q HN 0.857 nan 8.270 nan 0.000 0.426 30 T N 0.502 114.837 114.554 -0.366 0.000 2.944 30 T HA 0.727 5.081 4.350 0.008 0.000 0.284 30 T C -0.545 173.755 174.700 -0.666 0.000 1.010 30 T CA -0.542 61.337 62.100 -0.369 0.000 1.025 30 T CB 0.845 69.676 68.868 -0.061 0.000 1.079 30 T HN 0.369 nan 8.240 nan 0.000 0.516 31 F N -0.421 119.554 119.950 0.041 0.000 2.619 31 F HA 0.541 5.072 4.527 0.007 0.000 0.308 31 F C -0.176 175.648 175.800 0.039 0.000 1.097 31 F CA -0.911 57.108 58.000 0.033 0.000 0.953 31 F CB 2.549 41.559 39.000 0.017 0.000 1.287 31 F HN 0.613 nan 8.300 nan 0.000 0.446 32 Q N 1.314 121.254 119.800 0.234 0.000 2.394 32 Q HA 0.926 5.271 4.340 0.008 0.000 0.273 32 Q C -1.333 174.735 176.000 0.114 0.000 1.089 32 Q CA -1.355 54.537 55.803 0.148 0.000 0.812 32 Q CB 3.205 32.014 28.738 0.118 0.000 1.353 32 Q HN 0.778 nan 8.270 nan 0.000 0.438 33 A N 0.300 123.174 122.820 0.090 0.000 2.539 33 A HA 0.801 5.126 4.320 0.008 0.000 0.296 33 A C -0.728 176.891 177.584 0.059 0.000 1.073 33 A CA -0.221 51.854 52.037 0.063 0.000 0.700 33 A CB 1.586 20.615 19.000 0.048 0.000 1.296 33 A HN 0.770 nan 8.150 nan 0.000 0.405 34 A N 1.025 123.873 122.820 0.047 0.000 2.469 34 A HA 0.499 4.823 4.320 0.008 0.000 0.245 34 A C 0.309 177.914 177.584 0.035 0.000 1.221 34 A CA 0.841 52.904 52.037 0.044 0.000 0.946 34 A CB -0.338 18.686 19.000 0.039 0.000 1.049 34 A HN 1.287 nan 8.150 nan 0.000 0.529 35 N N -3.739 114.979 118.700 0.029 0.000 3.039 35 N HA 0.434 5.179 4.740 0.008 0.000 0.257 35 N C 0.895 176.415 175.510 0.017 0.000 1.497 35 N CA -0.038 53.025 53.050 0.021 0.000 0.861 35 N CB 0.148 38.645 38.487 0.016 0.000 1.479 35 N HN -0.103 nan 8.380 nan 0.000 0.547 36 G N -0.393 108.414 108.800 0.011 0.000 2.422 36 G HA2 -0.141 3.824 3.960 0.008 0.000 0.218 36 G HA3 -0.141 3.824 3.960 0.008 0.000 0.218 36 G C 0.996 175.896 174.900 0.001 0.000 1.140 36 G CA 0.567 45.670 45.100 0.005 0.000 0.775 36 G HN 0.449 nan 8.290 nan 0.000 0.545 37 L N -0.031 121.192 121.223 0.001 0.000 1.961 37 L HA -0.150 4.195 4.340 0.008 0.000 0.210 37 L C 3.186 180.053 176.870 -0.005 0.000 1.072 37 L CA 1.777 56.616 54.840 -0.003 0.000 0.749 37 L CB -0.343 41.716 42.059 -0.001 0.000 0.889 37 L HN 0.289 nan 8.230 nan 0.000 0.432 38 Q N -0.416 119.384 119.800 0.000 0.000 2.135 38 Q HA -0.226 4.118 4.340 0.008 0.000 0.204 38 Q C 2.205 178.201 176.000 -0.006 0.000 0.981 38 Q CA 1.548 57.351 55.803 -0.001 0.000 0.856 38 Q CB -0.365 28.381 28.738 0.012 0.000 0.902 38 Q HN 0.688 nan 8.270 nan 0.000 0.425 39 A N 1.437 124.257 122.820 0.001 0.000 1.841 39 A HA -0.191 4.133 4.320 0.008 0.000 0.216 39 A C 2.135 179.708 177.584 -0.019 0.000 1.199 39 A CA 1.396 53.433 52.037 -0.001 0.000 0.621 39 A CB -0.933 18.071 19.000 0.007 0.000 0.835 39 A HN 0.302 nan 8.150 nan 0.000 0.445 40 L N -0.747 120.465 121.223 -0.018 0.000 2.079 40 L HA -0.242 4.103 4.340 0.008 0.000 0.210 40 L C 2.247 179.095 176.870 -0.037 0.000 1.081 40 L CA 1.665 56.490 54.840 -0.026 0.000 0.752 40 L CB -0.808 41.239 42.059 -0.020 0.000 0.896 40 L HN 0.372 nan 8.230 nan 0.000 0.433 41 D N 0.425 120.803 120.400 -0.036 0.000 2.087 41 D HA -0.187 4.457 4.640 0.008 0.000 0.192 41 D C 2.230 178.484 176.300 -0.077 0.000 0.993 41 D CA 1.361 55.333 54.000 -0.046 0.000 0.828 41 D CB -0.093 40.685 40.800 -0.037 0.000 0.968 41 D HN 0.216 nan 8.370 nan 0.000 0.448 42 I N 0.026 120.542 120.570 -0.091 0.000 2.264 42 I HA -0.237 3.937 4.170 0.008 0.000 0.248 42 I C 2.214 178.226 176.117 -0.176 0.000 1.111 42 I CA 0.472 61.672 61.300 -0.167 0.000 1.382 42 I CB -0.201 37.705 38.000 -0.156 0.000 1.060 42 I HN -0.031 nan 8.210 nan 0.000 0.418 43 V N 0.683 120.535 119.914 -0.103 0.000 2.255 43 V HA -0.314 3.811 4.120 0.008 0.000 0.247 43 V C 2.525 178.569 176.094 -0.083 0.000 1.051 43 V CA 2.636 64.887 62.300 -0.081 0.000 1.018 43 V CB -1.095 30.698 31.823 -0.049 0.000 0.641 43 V HN 0.472 nan 8.190 nan 0.000 0.445 44 T N 0.210 114.721 114.554 -0.072 0.000 2.652 44 T HA -0.191 4.164 4.350 0.008 0.000 0.267 44 T C 1.878 176.533 174.700 -0.076 0.000 1.039 44 T CA 1.468 63.531 62.100 -0.061 0.000 1.153 44 T CB -0.278 68.561 68.868 -0.049 0.000 0.863 44 T HN 0.370 nan 8.240 nan 0.000 0.428 45 K N 1.014 121.353 120.400 -0.102 0.000 2.288 45 K HA 0.047 4.372 4.320 0.008 0.000 0.201 45 K C 1.656 178.163 176.600 -0.155 0.000 1.048 45 K CA 0.894 57.112 56.287 -0.116 0.000 0.956 45 K CB 0.035 32.462 32.500 -0.121 0.000 0.746 45 K HN 0.425 nan 8.250 nan 0.000 0.461 46 E N -0.042 120.024 120.200 -0.223 0.000 2.508 46 E HA 0.090 4.444 4.350 0.008 0.000 0.217 46 E C -0.368 176.156 176.600 -0.127 0.000 0.896 46 E CA -0.144 56.098 56.400 -0.263 0.000 1.118 46 E CB 0.476 29.743 29.700 -0.722 0.000 1.133 46 E HN 0.021 nan 8.360 nan 0.000 0.526 47 R N 1.477 121.915 120.500 -0.102 0.000 3.059 47 R HA -0.120 4.225 4.340 0.008 0.000 0.251 47 R C -2.332 173.973 176.300 0.008 0.000 0.886 47 R CA 0.399 56.475 56.100 -0.039 0.000 0.634 47 R CB -2.368 27.919 30.300 -0.022 0.000 1.282 47 R HN 0.258 nan 8.270 nan 0.000 0.487 48 P HA 0.066 nan 4.420 nan 0.000 0.272 48 P C 0.277 177.600 177.300 0.038 0.000 1.230 48 P CA -0.207 62.948 63.100 0.091 0.000 0.788 48 P CB 0.694 32.473 31.700 0.133 0.000 0.949 49 D N -0.148 120.273 120.400 0.035 0.000 2.289 49 D HA 0.075 4.720 4.640 0.008 0.000 0.207 49 D C 0.515 176.798 176.300 -0.029 0.000 0.966 49 D CA 1.025 55.030 54.000 0.008 0.000 0.868 49 D CB 0.268 41.083 40.800 0.025 0.000 0.943 49 D HN 0.161 nan 8.370 nan 0.000 0.514 50 L N 0.112 121.300 121.223 -0.059 0.000 2.505 50 L HA 0.465 4.810 4.340 0.008 0.000 0.259 50 L C -1.834 174.971 176.870 -0.110 0.000 0.952 50 L CA -0.932 53.842 54.840 -0.111 0.000 0.840 50 L CB 2.596 44.547 42.059 -0.181 0.000 1.358 50 L HN -0.272 nan 8.230 nan 0.000 0.409 51 V N 5.564 125.413 119.914 -0.109 0.000 2.638 51 V HA 0.599 4.724 4.120 0.008 0.000 0.306 51 V C -1.324 174.715 176.094 -0.092 0.000 1.052 51 V CA -0.512 61.742 62.300 -0.077 0.000 0.885 51 V CB 2.044 33.840 31.823 -0.044 0.000 0.999 51 V HN 0.730 nan 8.190 nan 0.000 0.424 52 L N 7.269 128.462 121.223 -0.050 0.000 2.264 52 L HA 0.496 4.841 4.340 0.008 0.000 0.287 52 L C -0.324 176.563 176.870 0.028 0.000 1.039 52 L CA -0.322 54.510 54.840 -0.014 0.000 0.829 52 L CB 1.394 43.494 42.059 0.069 0.000 1.211 52 L HN 0.475 nan 8.230 nan 0.000 0.427 53 L N 3.840 125.066 121.223 0.005 0.000 2.259 53 L HA 0.256 4.601 4.340 0.008 0.000 0.288 53 L C -0.112 176.794 176.870 0.060 0.000 1.051 53 L CA -0.464 54.391 54.840 0.026 0.000 0.824 53 L CB 1.261 43.316 42.059 -0.006 0.000 1.206 53 L HN 0.549 nan 8.230 nan 0.000 0.429 54 D N 4.722 125.174 120.400 0.088 0.000 2.371 54 D HA 0.009 4.654 4.640 0.008 0.000 0.256 54 D C 0.858 177.195 176.300 0.063 0.000 1.193 54 D CA -0.077 53.985 54.000 0.103 0.000 0.881 54 D CB 1.006 41.872 40.800 0.109 0.000 1.143 54 D HN 0.380 nan 8.370 nan 0.000 0.473 55 M N 2.345 121.979 119.600 0.057 0.000 2.556 55 M HA 0.060 4.545 4.480 0.008 0.000 0.245 55 M C 0.349 176.665 176.300 0.027 0.000 1.128 55 M CA 0.458 55.778 55.300 0.032 0.000 1.069 55 M CB -0.623 31.991 32.600 0.023 0.000 1.469 55 M HN 0.182 nan 8.290 nan 0.000 0.494 56 K N 1.293 121.713 120.400 0.034 0.000 2.484 56 K HA 0.514 4.839 4.320 0.008 0.000 0.226 56 K C -1.076 175.540 176.600 0.025 0.000 1.031 56 K CA 0.232 56.534 56.287 0.025 0.000 1.026 56 K CB 0.440 32.955 32.500 0.024 0.000 1.412 56 K HN 0.092 nan 8.250 nan 0.000 0.492 57 I N 4.431 125.015 120.570 0.022 0.000 2.476 57 I HA 0.268 4.443 4.170 0.008 0.000 0.281 57 I C -2.133 173.993 176.117 0.015 0.000 1.040 57 I CA -2.509 58.804 61.300 0.022 0.000 1.094 57 I CB 1.904 39.919 38.000 0.025 0.000 1.219 57 I HN 0.266 nan 8.210 nan 0.000 0.450 58 P HA -0.083 nan 4.420 nan 0.000 0.252 58 P C 0.914 178.219 177.300 0.008 0.000 1.147 58 P CA 1.081 64.187 63.100 0.009 0.000 0.779 58 P CB 0.152 31.857 31.700 0.008 0.000 0.733 59 G N 2.169 110.973 108.800 0.006 0.000 2.157 59 G HA2 -0.266 3.698 3.960 0.008 0.000 0.239 59 G HA3 -0.266 3.698 3.960 0.008 0.000 0.239 59 G C -0.095 174.808 174.900 0.005 0.000 0.982 59 G CA 0.103 45.206 45.100 0.005 0.000 0.650 59 G HN 0.612 nan 8.290 nan 0.000 0.527 60 M N 1.136 120.740 119.600 0.006 0.000 2.383 60 M HA 0.501 4.986 4.480 0.008 0.000 0.325 60 M C -1.460 174.842 176.300 0.003 0.000 1.092 60 M CA -0.817 54.486 55.300 0.006 0.000 0.961 60 M CB 1.503 34.108 32.600 0.010 0.000 1.672 60 M HN 0.027 nan 8.290 nan 0.000 0.438 61 D N 3.317 123.718 120.400 0.000 0.000 2.456 61 D HA 0.243 4.888 4.640 0.008 0.000 0.219 61 D C 0.992 177.290 176.300 -0.003 0.000 1.126 61 D CA 0.089 54.087 54.000 -0.002 0.000 0.890 61 D CB 1.287 42.084 40.800 -0.005 0.000 1.025 61 D HN 0.924 nan 8.370 nan 0.000 0.511 62 G N 4.266 113.065 108.800 -0.002 0.000 2.469 62 G HA2 -0.251 3.713 3.960 0.008 0.000 0.219 62 G HA3 -0.251 3.713 3.960 0.008 0.000 0.219 62 G C 1.566 176.460 174.900 -0.010 0.000 1.150 62 G CA 0.359 45.457 45.100 -0.003 0.000 0.763 62 G HN 0.554 nan 8.290 nan 0.000 0.561 63 I N 0.927 121.490 120.570 -0.013 0.000 2.142 63 I HA -0.080 4.094 4.170 0.008 0.000 0.240 63 I C 2.668 178.775 176.117 -0.016 0.000 1.078 63 I CA 1.080 62.370 61.300 -0.017 0.000 1.343 63 I CB -0.969 37.021 38.000 -0.018 0.000 1.046 63 I HN 0.179 nan 8.210 nan 0.000 0.405 64 E N 0.592 120.785 120.200 -0.013 0.000 2.110 64 E HA -0.162 4.193 4.350 0.008 0.000 0.193 64 E C 2.287 178.879 176.600 -0.013 0.000 0.988 64 E CA 0.919 57.312 56.400 -0.012 0.000 0.804 64 E CB -0.147 29.547 29.700 -0.010 0.000 0.745 64 E HN 0.368 nan 8.360 nan 0.000 0.458 65 I N 0.965 121.528 120.570 -0.011 0.000 2.226 65 I HA -0.234 3.940 4.170 0.008 0.000 0.245 65 I C 2.502 178.609 176.117 -0.016 0.000 1.100 65 I CA 0.682 61.975 61.300 -0.011 0.000 1.374 65 I CB -1.104 36.892 38.000 -0.007 0.000 1.057 65 I HN 0.142 nan 8.210 nan 0.000 0.413 66 L N 1.326 122.537 121.223 -0.019 0.000 2.012 66 L HA -0.203 4.141 4.340 0.008 0.000 0.210 66 L C 2.475 179.330 176.870 -0.025 0.000 1.073 66 L CA 1.951 56.776 54.840 -0.026 0.000 0.748 66 L CB -0.773 41.268 42.059 -0.030 0.000 0.891 66 L HN 0.107 nan 8.230 nan 0.000 0.431 67 K N -0.591 119.796 120.400 -0.021 0.000 1.978 67 K HA -0.172 4.153 4.320 0.008 0.000 0.214 67 K C 2.109 178.698 176.600 -0.019 0.000 1.049 67 K CA 1.890 58.165 56.287 -0.020 0.000 0.939 67 K CB -0.387 32.103 32.500 -0.017 0.000 0.721 67 K HN 0.323 nan 8.250 nan 0.000 0.441 68 R N 0.508 120.998 120.500 -0.017 0.000 2.154 68 R HA -0.142 4.202 4.340 0.008 0.000 0.248 68 R C 2.283 178.572 176.300 -0.019 0.000 1.155 68 R CA 1.495 57.585 56.100 -0.017 0.000 0.979 68 R CB -0.369 29.922 30.300 -0.015 0.000 0.869 68 R HN 0.352 nan 8.270 nan 0.000 0.452 69 M N 0.184 119.772 119.600 -0.021 0.000 2.200 69 M HA -0.102 4.383 4.480 0.008 0.000 0.265 69 M C 2.062 178.347 176.300 -0.025 0.000 1.066 69 M CA 1.469 56.754 55.300 -0.024 0.000 1.127 69 M CB -0.105 32.479 32.600 -0.027 0.000 1.379 69 M HN 0.028 nan 8.290 nan 0.000 0.420 70 K N 0.131 120.517 120.400 -0.024 0.000 2.025 70 K HA -0.081 4.244 4.320 0.008 0.000 0.207 70 K C 1.903 178.491 176.600 -0.019 0.000 1.049 70 K CA 1.226 57.500 56.287 -0.023 0.000 0.933 70 K CB -0.428 32.058 32.500 -0.023 0.000 0.714 70 K HN 0.176 nan 8.250 nan 0.000 0.438 71 V N 2.170 122.074 119.914 -0.018 0.000 2.370 71 V HA -0.278 3.846 4.120 0.008 0.000 0.252 71 V C 2.222 178.307 176.094 -0.016 0.000 1.068 71 V CA 1.773 64.063 62.300 -0.015 0.000 1.061 71 V CB -0.518 31.296 31.823 -0.015 0.000 0.656 71 V HN 0.277 nan 8.190 nan 0.000 0.455 72 I N -0.777 119.782 120.570 -0.018 0.000 2.333 72 I HA -0.108 4.066 4.170 0.008 0.000 0.246 72 I C 2.229 178.334 176.117 -0.019 0.000 1.106 72 I CA 1.656 62.944 61.300 -0.020 0.000 1.411 72 I CB -0.180 37.806 38.000 -0.024 0.000 1.082 72 I HN 0.347 nan 8.210 nan 0.000 0.420 73 D N -0.640 119.749 120.400 -0.019 0.000 3.105 73 D HA -0.065 4.580 4.640 0.008 0.000 0.291 73 D C 1.271 177.563 176.300 -0.013 0.000 1.218 73 D CA 0.606 54.597 54.000 -0.016 0.000 1.029 73 D CB 0.629 41.418 40.800 -0.017 0.000 1.207 73 D HN 0.025 nan 8.370 nan 0.000 0.437 74 E N -0.326 119.865 120.200 -0.015 0.000 4.278 74 E HA -0.231 4.123 4.350 0.008 0.000 0.339 74 E C 0.944 177.537 176.600 -0.012 0.000 0.624 74 E CA 1.215 57.606 56.400 -0.014 0.000 1.405 74 E CB -1.763 27.931 29.700 -0.011 0.000 1.797 74 E HN 0.482 nan 8.360 nan 0.000 0.400 75 N N 0.390 119.084 118.700 -0.009 0.000 2.415 75 N HA 0.029 4.773 4.740 0.008 0.000 0.176 75 N C 0.980 176.485 175.510 -0.009 0.000 1.042 75 N CA 0.044 53.091 53.050 -0.005 0.000 0.902 75 N CB 0.273 38.760 38.487 -0.000 0.000 0.986 75 N HN 0.102 nan 8.380 nan 0.000 0.447 76 I N 2.611 123.172 120.570 -0.015 0.000 2.826 76 I HA -0.131 4.044 4.170 0.008 0.000 0.295 76 I C -0.030 176.065 176.117 -0.036 0.000 1.213 76 I CA 0.272 61.558 61.300 -0.024 0.000 1.436 76 I CB 0.240 38.224 38.000 -0.027 0.000 1.348 76 I HN -0.004 nan 8.210 nan 0.000 0.570 77 R N 5.876 126.348 120.500 -0.048 0.000 2.368 77 R HA 0.700 5.044 4.340 0.008 0.000 0.302 77 R C -1.120 175.114 176.300 -0.109 0.000 1.002 77 R CA -0.844 55.211 56.100 -0.075 0.000 0.929 77 R CB 1.860 32.117 30.300 -0.070 0.000 1.073 77 R HN 0.540 nan 8.270 nan 0.000 0.464 78 V N 4.910 124.742 119.914 -0.138 0.000 2.709 78 V HA 0.566 4.691 4.120 0.008 0.000 0.308 78 V C -1.149 174.807 176.094 -0.231 0.000 1.062 78 V CA -0.694 61.513 62.300 -0.154 0.000 0.901 78 V CB 1.836 33.596 31.823 -0.104 0.000 1.003 78 V HN 0.663 nan 8.190 nan 0.000 0.425 79 I N 7.327 127.736 120.570 -0.268 0.000 2.436 79 I HA 0.501 4.676 4.170 0.008 0.000 0.289 79 I C -0.029 175.927 176.117 -0.269 0.000 1.010 79 I CA -0.704 60.355 61.300 -0.402 0.000 1.098 79 I CB 1.883 39.485 38.000 -0.663 0.000 1.266 79 I HN 0.693 nan 8.210 nan 0.000 0.434 80 I N 3.461 123.912 120.570 -0.199 0.000 2.499 80 I HA 0.567 4.742 4.170 0.008 0.000 0.296 80 I C -0.620 175.498 176.117 0.001 0.000 0.992 80 I CA -0.505 60.754 61.300 -0.069 0.000 1.297 80 I CB 1.300 39.282 38.000 -0.028 0.000 1.410 80 I HN 0.469 nan 8.210 nan 0.000 0.507 81 M N 5.406 125.063 119.600 0.096 0.000 2.243 81 M HA 0.456 4.941 4.480 0.008 0.000 0.324 81 M C -0.321 176.090 176.300 0.184 0.000 1.031 81 M CA -0.456 54.978 55.300 0.223 0.000 0.949 81 M CB 2.093 34.890 32.600 0.328 0.000 1.615 81 M HN 0.871 nan 8.290 nan 0.000 0.430 82 T N -0.211 114.474 114.554 0.218 0.000 2.888 82 T HA 0.881 5.235 4.350 0.008 0.000 0.288 82 T C -0.186 174.608 174.700 0.157 0.000 1.063 82 T CA -0.939 61.248 62.100 0.145 0.000 1.010 82 T CB 1.746 70.674 68.868 0.100 0.000 1.214 82 T HN 0.724 nan 8.240 nan 0.000 0.533 83 A N 0.393 123.277 122.820 0.106 0.000 2.313 83 A HA 0.480 4.805 4.320 0.008 0.000 0.261 83 A C -0.317 177.369 177.584 0.169 0.000 1.090 83 A CA -0.624 51.483 52.037 0.116 0.000 0.807 83 A CB -0.368 18.677 19.000 0.075 0.000 1.055 83 A HN 0.901 nan 8.150 nan 0.000 0.492 84 Y N 1.084 121.414 120.300 0.049 0.000 2.643 84 Y HA 0.358 4.912 4.550 0.007 0.000 0.353 84 Y C 0.999 176.929 175.900 0.049 0.000 1.257 84 Y CA 1.323 59.462 58.100 0.064 0.000 1.779 84 Y CB -0.724 37.761 38.460 0.042 0.000 1.495 84 Y HN 0.996 nan 8.280 nan 0.000 0.466 85 G N 2.349 111.096 108.800 -0.088 0.000 2.452 85 G HA2 0.025 3.990 3.960 0.008 0.000 0.224 85 G HA3 0.025 3.990 3.960 0.008 0.000 0.224 85 G C -0.822 174.011 174.900 -0.112 0.000 1.208 85 G CA -0.799 44.239 45.100 -0.104 0.000 0.946 85 G HN 0.116 nan 8.290 nan 0.000 0.481 86 E N 0.560 120.700 120.200 -0.101 0.000 0.811 86 E HA -0.164 4.190 4.350 0.008 0.000 0.333 86 E C 1.721 178.246 176.600 -0.126 0.000 0.968 86 E CA 0.670 57.007 56.400 -0.104 0.000 1.232 86 E CB -0.410 29.250 29.700 -0.067 0.000 0.560 86 E HN 0.570 nan 8.360 nan 0.000 0.342 87 L N 3.832 124.993 121.223 -0.103 0.000 2.114 87 L HA -0.395 3.950 4.340 0.008 0.000 0.245 87 L C 2.038 178.862 176.870 -0.076 0.000 1.114 87 L CA 2.655 57.444 54.840 -0.085 0.000 0.843 87 L CB -0.216 41.809 42.059 -0.058 0.000 0.945 87 L HN 0.582 nan 8.230 nan 0.000 0.446 88 D N -1.053 119.313 120.400 -0.058 0.000 2.117 88 D HA -0.252 4.393 4.640 0.008 0.000 0.197 88 D C 2.020 178.289 176.300 -0.053 0.000 0.987 88 D CA 1.851 55.823 54.000 -0.047 0.000 0.829 88 D CB -0.187 40.592 40.800 -0.036 0.000 0.961 88 D HN 0.467 nan 8.370 nan 0.000 0.460 89 M N 0.515 120.078 119.600 -0.061 0.000 2.065 89 M HA -0.177 4.308 4.480 0.008 0.000 0.259 89 M C 2.257 178.511 176.300 -0.078 0.000 1.069 89 M CA 1.423 56.686 55.300 -0.062 0.000 1.110 89 M CB -0.067 32.495 32.600 -0.063 0.000 1.328 89 M HN -0.087 nan 8.290 nan 0.000 0.405 90 I N -0.146 120.353 120.570 -0.119 0.000 2.163 90 I HA -0.363 3.812 4.170 0.008 0.000 0.243 90 I C 2.686 178.756 176.117 -0.078 0.000 1.085 90 I CA 1.639 62.857 61.300 -0.137 0.000 1.347 90 I CB -0.604 37.250 38.000 -0.242 0.000 1.044 90 I HN 0.518 nan 8.210 nan 0.000 0.408 91 Q N 0.615 120.376 119.800 -0.066 0.000 2.050 91 Q HA -0.301 4.043 4.340 0.008 0.000 0.202 91 Q C 2.165 178.144 176.000 -0.035 0.000 0.980 91 Q CA 2.142 57.919 55.803 -0.042 0.000 0.840 91 Q CB -0.069 28.648 28.738 -0.037 0.000 0.898 91 Q HN 0.504 nan 8.270 nan 0.000 0.424 92 E N -0.506 119.672 120.200 -0.038 0.000 2.077 92 E HA -0.154 4.200 4.350 0.008 0.000 0.193 92 E C 1.927 178.508 176.600 -0.033 0.000 0.989 92 E CA 1.467 57.849 56.400 -0.031 0.000 0.800 92 E CB 0.050 29.732 29.700 -0.030 0.000 0.746 92 E HN 0.213 nan 8.360 nan 0.000 0.452 93 S N 0.452 116.128 115.700 -0.040 0.000 2.399 93 S HA -0.112 4.363 4.470 0.008 0.000 0.231 93 S C 1.725 176.301 174.600 -0.040 0.000 1.022 93 S CA 1.013 59.188 58.200 -0.042 0.000 0.983 93 S CB -0.100 63.071 63.200 -0.049 0.000 0.803 93 S HN 0.241 nan 8.310 nan 0.000 0.480 94 K N 0.972 121.350 120.400 -0.036 0.000 2.155 94 K HA -0.026 4.299 4.320 0.008 0.000 0.203 94 K C 1.947 178.534 176.600 -0.023 0.000 1.052 94 K CA 0.935 57.205 56.287 -0.028 0.000 0.948 94 K CB -0.078 32.412 32.500 -0.018 0.000 0.728 94 K HN 0.469 nan 8.250 nan 0.000 0.448 95 E N 0.655 120.842 120.200 -0.022 0.000 2.208 95 E HA -0.102 4.252 4.350 0.008 0.000 0.193 95 E C 1.583 178.172 176.600 -0.019 0.000 0.988 95 E CA 0.653 57.043 56.400 -0.017 0.000 0.828 95 E CB 0.072 29.762 29.700 -0.017 0.000 0.763 95 E HN 0.237 nan 8.360 nan 0.000 0.478 96 L N -0.518 120.691 121.223 -0.024 0.000 2.591 96 L HA 0.170 4.514 4.340 0.008 0.000 0.228 96 L C 1.301 178.154 176.870 -0.028 0.000 1.133 96 L CA 0.395 55.220 54.840 -0.024 0.000 0.880 96 L CB 0.328 42.371 42.059 -0.026 0.000 1.033 96 L HN 0.316 nan 8.230 nan 0.000 0.450 97 G N -0.411 108.371 108.800 -0.030 0.000 2.184 97 G HA2 -0.194 3.770 3.960 0.008 0.000 0.206 97 G HA3 -0.194 3.770 3.960 0.008 0.000 0.206 97 G C 0.390 175.258 174.900 -0.054 0.000 0.995 97 G CA -0.188 44.891 45.100 -0.035 0.000 0.651 97 G HN 0.405 nan 8.290 nan 0.000 0.511 98 A N -0.066 122.715 122.820 -0.065 0.000 2.483 98 A HA 0.652 4.977 4.320 0.008 0.000 0.238 98 A C 1.499 179.012 177.584 -0.117 0.000 1.070 98 A CA 0.677 52.653 52.037 -0.100 0.000 0.770 98 A CB 0.285 19.228 19.000 -0.095 0.000 1.008 98 A HN 0.726 nan 8.150 nan 0.000 0.497 99 L N 1.263 122.367 121.223 -0.199 0.000 2.095 99 L HA 0.153 4.498 4.340 0.008 0.000 0.204 99 L C 1.548 178.275 176.870 -0.239 0.000 1.080 99 L CA 2.350 57.041 54.840 -0.248 0.000 0.759 99 L CB -0.850 40.910 42.059 -0.499 0.000 0.914 99 L HN 0.969 nan 8.230 nan 0.000 0.439 100 T N -2.776 111.599 114.554 -0.297 0.000 2.669 100 T HA 0.404 4.759 4.350 0.008 0.000 0.302 100 T C -1.911 172.661 174.700 -0.213 0.000 1.659 100 T CA -0.330 61.656 62.100 -0.190 0.000 0.979 100 T CB 0.554 69.302 68.868 -0.200 0.000 1.895 100 T HN 0.440 nan 8.240 nan 0.000 0.466 101 H N -0.445 118.482 119.070 -0.238 0.000 2.961 101 H HA 0.792 5.351 4.556 0.006 0.000 0.371 101 H C -1.911 173.399 175.328 -0.031 0.000 1.190 101 H CA -0.868 55.054 56.048 -0.210 0.000 1.138 101 H CB 0.857 30.582 29.762 -0.062 0.000 1.816 101 H HN 0.355 nan 8.280 nan 0.000 0.551 102 F N 1.168 121.116 119.950 -0.003 0.000 2.495 102 F HA 0.728 5.258 4.527 0.006 0.000 0.327 102 F C 0.311 176.233 175.800 0.202 0.000 1.103 102 F CA -0.800 57.213 58.000 0.022 0.000 0.949 102 F CB 1.930 40.984 39.000 0.090 0.000 1.142 102 F HN 0.923 nan 8.300 nan 0.000 0.457 103 A N 3.463 126.531 122.820 0.413 0.000 2.279 103 A HA 0.746 5.071 4.320 0.008 0.000 0.303 103 A C -0.333 177.455 177.584 0.340 0.000 1.108 103 A CA -0.713 51.562 52.037 0.396 0.000 0.830 103 A CB 0.756 20.023 19.000 0.445 0.000 1.106 103 A HN 0.755 nan 8.150 nan 0.000 0.493 104 K N 1.495 122.022 120.400 0.211 0.000 2.203 104 K HA 0.502 4.827 4.320 0.008 0.000 0.251 104 K C -2.668 173.922 176.600 -0.018 0.000 0.944 104 K CA -1.817 54.456 56.287 -0.024 0.000 0.829 104 K CB 1.523 33.914 32.500 -0.183 0.000 1.125 104 K HN 0.538 nan 8.250 nan 0.000 0.430 105 P HA 0.014 nan 4.420 nan 0.000 0.271 105 P C -0.511 176.722 177.300 -0.112 0.000 1.216 105 P CA 0.057 63.012 63.100 -0.240 0.000 0.776 105 P CB 0.300 31.889 31.700 -0.186 0.000 0.881 106 F N 0.795 120.734 119.950 -0.018 0.000 2.626 106 F HA -0.045 4.486 4.527 0.007 0.000 0.354 106 F C 1.601 177.352 175.800 -0.083 0.000 1.168 106 F CA 0.232 58.202 58.000 -0.050 0.000 1.368 106 F CB 0.282 39.239 39.000 -0.071 0.000 1.092 106 F HN 0.283 nan 8.300 nan 0.000 0.612 107 D N 3.806 124.274 120.400 0.114 0.000 2.458 107 D HA 0.137 4.782 4.640 0.008 0.000 0.258 107 D C 1.155 177.409 176.300 -0.076 0.000 1.134 107 D CA -0.242 53.758 54.000 -0.000 0.000 0.915 107 D CB 0.484 41.272 40.800 -0.021 0.000 1.028 107 D HN 0.272 nan 8.370 nan 0.000 0.508 108 I N 1.813 122.348 120.570 -0.058 0.000 2.143 108 I HA -0.303 3.871 4.170 0.008 0.000 0.245 108 I C 1.544 177.572 176.117 -0.149 0.000 1.068 108 I CA 1.362 62.580 61.300 -0.136 0.000 1.326 108 I CB -0.643 37.299 38.000 -0.097 0.000 1.028 108 I HN 0.397 nan 8.210 nan 0.000 0.412 109 D N 0.258 120.600 120.400 -0.095 0.000 2.117 109 D HA -0.170 4.474 4.640 0.008 0.000 0.198 109 D C 2.120 178.372 176.300 -0.080 0.000 0.982 109 D CA 0.815 54.772 54.000 -0.073 0.000 0.828 109 D CB -0.232 40.541 40.800 -0.045 0.000 0.967 109 D HN 0.397 nan 8.370 nan 0.000 0.464 110 E N 0.943 121.084 120.200 -0.099 0.000 2.110 110 E HA -0.121 4.234 4.350 0.008 0.000 0.193 110 E C 2.358 178.838 176.600 -0.200 0.000 0.988 110 E CA 0.392 56.728 56.400 -0.106 0.000 0.804 110 E CB -0.086 29.558 29.700 -0.093 0.000 0.745 110 E HN 0.324 nan 8.360 nan 0.000 0.458 111 I N 0.227 120.587 120.570 -0.349 0.000 2.252 111 I HA -0.255 3.919 4.170 0.008 0.000 0.245 111 I C 2.737 178.763 176.117 -0.151 0.000 1.102 111 I CA 0.922 61.886 61.300 -0.560 0.000 1.385 111 I CB -0.187 37.414 38.000 -0.666 0.000 1.064 111 I HN 0.006 nan 8.210 nan 0.000 0.414 112 R N 0.564 121.023 120.500 -0.069 0.000 2.075 112 R HA -0.149 4.195 4.340 0.008 0.000 0.232 112 R C 1.940 178.301 176.300 0.101 0.000 1.126 112 R CA 1.466 57.616 56.100 0.083 0.000 0.963 112 R CB -0.323 29.999 30.300 0.038 0.000 0.858 112 R HN 0.374 nan 8.270 nan 0.000 0.435 113 D N 0.648 121.073 120.400 0.040 0.000 2.104 113 D HA -0.156 4.489 4.640 0.008 0.000 0.194 113 D C 1.834 178.183 176.300 0.082 0.000 0.994 113 D CA 1.554 55.583 54.000 0.048 0.000 0.830 113 D CB -0.214 40.596 40.800 0.017 0.000 0.959 113 D HN 0.231 nan 8.370 nan 0.000 0.452 114 A N 0.932 123.823 122.820 0.119 0.000 1.851 114 A HA -0.172 4.153 4.320 0.008 0.000 0.216 114 A C 2.618 180.429 177.584 0.377 0.000 1.195 114 A CA 1.675 53.884 52.037 0.288 0.000 0.622 114 A CB -0.972 18.300 19.000 0.455 0.000 0.831 114 A HN 0.144 nan 8.150 nan 0.000 0.444 115 V N 0.411 120.517 119.914 0.320 0.000 2.392 115 V HA -0.277 3.847 4.120 0.008 0.000 0.249 115 V C 2.595 178.799 176.094 0.183 0.000 1.059 115 V CA 2.552 64.978 62.300 0.211 0.000 1.051 115 V CB -0.722 31.133 31.823 0.052 0.000 0.658 115 V HN 0.662 nan 8.190 nan 0.000 0.455 116 K N 1.146 121.665 120.400 0.198 0.000 2.026 116 K HA -0.212 4.112 4.320 0.008 0.000 0.208 116 K C 2.166 178.826 176.600 0.100 0.000 1.048 116 K CA 1.969 58.368 56.287 0.186 0.000 0.929 116 K CB -0.456 32.126 32.500 0.137 0.000 0.713 116 K HN 0.462 nan 8.250 nan 0.000 0.439 117 K N -0.845 119.573 120.400 0.029 0.000 2.002 117 K HA -0.191 4.134 4.320 0.008 0.000 0.209 117 K C 1.937 178.448 176.600 -0.149 0.000 1.048 117 K CA 1.838 58.054 56.287 -0.118 0.000 0.930 117 K CB -0.374 31.962 32.500 -0.272 0.000 0.714 117 K HN 0.243 nan 8.250 nan 0.000 0.438 118 Y N -0.348 119.981 120.300 0.047 0.000 2.439 118 Y HA 0.012 4.566 4.550 0.006 0.000 0.292 118 Y C 0.764 176.674 175.900 0.016 0.000 1.130 118 Y CA 0.165 58.278 58.100 0.022 0.000 1.254 118 Y CB 0.399 38.861 38.460 0.004 0.000 1.000 118 Y HN 0.080 nan 8.280 nan 0.000 0.554 119 L N 1.026 122.349 121.223 0.166 0.000 2.511 119 L HA 0.482 4.826 4.340 0.008 0.000 0.252 119 L C -2.977 174.014 176.870 0.202 0.000 1.542 119 L CA -2.240 52.684 54.840 0.139 0.000 0.822 119 L CB 0.491 42.589 42.059 0.064 0.000 1.050 119 L HN -0.273 nan 8.230 nan 0.000 0.516 120 P HA 0.075 nan 4.420 nan 0.000 0.266 120 P C -0.407 176.944 177.300 0.085 0.000 1.195 120 P CA 0.182 63.344 63.100 0.103 0.000 0.768 120 P CB 0.563 32.292 31.700 0.049 0.000 0.838 121 L N 3.852 125.088 121.223 0.022 0.000 2.397 121 L HA 0.244 4.589 4.340 0.008 0.000 0.271 121 L C 0.812 177.661 176.870 -0.035 0.000 1.148 121 L CA -0.026 54.777 54.840 -0.062 0.000 0.825 121 L CB -0.031 41.924 42.059 -0.173 0.000 1.117 121 L HN 0.592 nan 8.230 nan 0.000 0.456 122 K N 0.000 120.380 120.400 -0.033 0.000 2.780 122 K HA 0.000 4.325 4.320 0.008 0.000 0.191 122 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 122 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543