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 1nat_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEKILIVDDQ YGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 0.000 175.543 175.510 0.055 0.000 1.280 3 N CA 0.000 53.059 53.050 0.015 0.000 0.885 3 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 4 E N 1.575 121.811 120.200 0.060 0.000 2.289 4 E HA 0.096 nan 4.350 nan 0.000 0.278 4 E C -1.030 175.707 176.600 0.229 0.000 1.032 4 E CA -0.034 56.456 56.400 0.149 0.000 0.854 4 E CB 1.034 30.852 29.700 0.197 0.000 1.046 4 E HN 0.213 8.568 8.360 -0.008 0.000 0.409 5 K N 3.718 124.242 120.400 0.206 0.000 2.159 5 K HA 0.752 nan 4.320 nan 0.000 0.266 5 K C -1.045 175.661 176.600 0.177 0.000 0.975 5 K CA -0.644 55.793 56.287 0.250 0.000 0.865 5 K CB 2.051 34.769 32.500 0.364 0.000 1.087 5 K HN 0.567 9.244 8.250 0.168 -0.326 0.446 6 I N 2.483 123.146 120.570 0.154 0.000 2.436 6 I HA 0.616 nan 4.170 nan 0.000 0.289 6 I C -2.041 174.173 176.117 0.162 0.000 1.010 6 I CA -1.327 59.994 61.300 0.035 0.000 1.098 6 I CB 2.839 40.729 38.000 -0.183 0.000 1.266 6 I HN 0.621 8.934 8.210 0.173 0.000 0.434 7 L N 7.665 128.964 121.223 0.126 0.000 2.295 7 L HA 0.744 nan 4.340 nan 0.000 0.285 7 L C -2.317 174.602 176.870 0.082 0.000 1.035 7 L CA -1.382 53.551 54.840 0.155 0.000 0.806 7 L CB 2.537 44.649 42.059 0.088 0.000 1.214 7 L HN 0.538 8.799 8.230 0.052 0.000 0.426 8 I N 7.820 128.450 120.570 0.100 0.000 2.382 8 I HA 0.335 nan 4.170 nan 0.000 0.285 8 I C -1.573 174.588 176.117 0.073 0.000 1.007 8 I CA -0.747 60.601 61.300 0.080 0.000 1.142 8 I CB 1.228 39.282 38.000 0.090 0.000 1.289 8 I HN 0.826 9.011 8.210 0.133 0.104 0.453 9 V N 8.372 128.324 119.914 0.064 0.000 2.259 9 V HA 0.354 nan 4.120 nan 0.000 0.267 9 V C -1.981 174.151 176.094 0.064 0.000 1.051 9 V CA -1.386 60.949 62.300 0.058 0.000 0.830 9 V CB -0.968 30.883 31.823 0.047 0.000 1.080 9 V HN 0.800 9.026 8.190 0.061 0.000 0.467 10 D N 6.998 127.435 120.400 0.062 0.000 2.990 10 D HA 0.310 nan 4.640 nan 0.000 0.227 10 D C -1.827 174.509 176.300 0.059 0.000 1.249 10 D CA -0.572 53.467 54.000 0.066 0.000 0.891 10 D CB 4.521 45.366 40.800 0.075 0.000 1.647 10 D HN -0.236 8.168 8.370 0.057 0.000 0.530 11 D N 3.723 124.160 120.400 0.061 0.000 2.354 11 D HA 0.060 nan 4.640 nan 0.000 0.209 11 D C 0.084 176.432 176.300 0.081 0.000 1.015 11 D CA -0.062 53.979 54.000 0.068 0.000 0.867 11 D CB 1.003 41.836 40.800 0.054 0.000 0.933 11 D HN 0.449 8.855 8.370 0.060 0.000 0.520 12 Q N 2.108 121.948 119.800 0.067 0.000 2.472 12 Q HA 0.069 nan 4.340 nan 0.000 0.227 12 Q C 0.187 176.236 176.000 0.080 0.000 1.156 12 Q CA -1.027 54.817 55.803 0.070 0.000 0.924 12 Q CB -0.825 27.932 28.738 0.031 0.000 1.354 12 Q HN -0.200 8.397 8.270 0.059 -0.292 0.525 13 Y N 6.360 126.668 120.300 0.013 0.000 2.029 13 Y HA -0.598 nan 4.550 nan 0.000 0.269 13 Y C 0.919 176.825 175.900 0.011 0.000 1.201 13 Y CA 4.818 62.926 58.100 0.014 0.000 1.115 13 Y CB -0.154 38.311 38.460 0.009 0.000 0.945 13 Y HN -0.384 8.041 8.280 0.240 0.000 0.497 14 G N -1.851 107.026 108.800 0.127 0.000 2.446 14 G HA2 -0.368 nan 3.960 nan 0.000 0.217 14 G HA3 -0.368 nan 3.960 nan 0.000 0.217 14 G C 1.389 176.254 174.900 -0.057 0.000 1.168 14 G CA 1.953 47.073 45.100 0.035 0.000 0.771 14 G HN 0.226 8.668 8.290 0.254 0.000 0.551 15 I N 2.662 123.214 120.570 -0.029 0.000 2.286 15 I HA -0.377 nan 4.170 nan 0.000 0.248 15 I C 1.791 177.900 176.117 -0.013 0.000 1.115 15 I CA 1.334 62.628 61.300 -0.009 0.000 1.392 15 I CB -1.363 36.638 38.000 0.001 0.000 1.065 15 I HN -0.931 7.275 8.210 -0.005 0.000 0.418 16 R N 0.497 120.957 120.500 -0.068 0.000 2.066 16 R HA -0.309 nan 4.340 nan 0.000 0.232 16 R C 2.792 179.000 176.300 -0.153 0.000 1.131 16 R CA 3.992 60.040 56.100 -0.086 0.000 0.955 16 R CB -0.052 30.181 30.300 -0.112 0.000 0.851 16 R HN -0.054 8.083 8.270 -0.078 0.087 0.432 17 I N -0.776 119.620 120.570 -0.291 0.000 2.394 17 I HA -0.319 nan 4.170 nan 0.000 0.251 17 I C 2.006 178.028 176.117 -0.158 0.000 1.136 17 I CA 3.146 64.278 61.300 -0.280 0.000 1.425 17 I CB -0.377 37.353 38.000 -0.449 0.000 1.079 17 I HN 0.176 8.151 8.210 -0.392 0.000 0.425 18 L N 0.267 121.415 121.223 -0.125 0.000 2.068 18 L HA -0.216 nan 4.340 nan 0.000 0.204 18 L C 1.410 178.186 176.870 -0.157 0.000 1.076 18 L CA 3.563 58.340 54.840 -0.105 0.000 0.753 18 L CB -0.194 41.829 42.059 -0.059 0.000 0.910 18 L HN -0.230 7.813 8.230 -0.124 0.112 0.439 19 L N -1.602 119.545 121.223 -0.127 0.000 2.012 19 L HA -0.569 nan 4.340 nan 0.000 0.210 19 L C 1.845 178.577 176.870 -0.230 0.000 1.073 19 L CA 3.695 58.412 54.840 -0.206 0.000 0.748 19 L CB -0.882 41.191 42.059 0.023 0.000 0.891 19 L HN 0.264 8.456 8.230 -0.063 0.000 0.431 20 N N -1.884 116.760 118.700 -0.094 0.000 2.018 20 N HA -0.485 nan 4.740 nan 0.000 0.196 20 N C 1.798 177.254 175.510 -0.090 0.000 1.043 20 N CA 4.055 57.074 53.050 -0.052 0.000 0.856 20 N CB 0.199 38.648 38.487 -0.062 0.000 1.042 20 N HN -0.058 8.272 8.380 -0.083 0.000 0.423 21 E N 0.208 120.337 120.200 -0.119 0.000 2.118 21 E HA -0.232 nan 4.350 nan 0.000 0.195 21 E C 2.416 178.931 176.600 -0.141 0.000 0.992 21 E CA 2.860 59.197 56.400 -0.106 0.000 0.804 21 E CB -0.414 29.231 29.700 -0.092 0.000 0.741 21 E HN -0.481 7.805 8.360 -0.123 0.000 0.458 22 V N 1.310 121.060 119.914 -0.274 0.000 2.237 22 V HA -0.387 nan 4.120 nan 0.000 0.245 22 V C 1.930 177.860 176.094 -0.273 0.000 1.046 22 V CA 4.451 66.529 62.300 -0.370 0.000 1.007 22 V CB -0.666 30.758 31.823 -0.664 0.000 0.638 22 V HN -0.351 7.653 8.190 -0.311 0.000 0.445 23 F N -2.917 117.033 119.950 -0.001 0.000 2.269 23 F HA -0.347 nan 4.527 nan 0.000 0.301 23 F C 2.043 177.929 175.800 0.143 0.000 1.082 23 F CA 1.812 59.848 58.000 0.060 0.000 1.360 23 F CB -1.421 37.528 39.000 -0.086 0.000 1.041 23 F HN -0.378 7.447 8.300 -0.791 0.000 0.512 24 N N -1.020 117.775 118.700 0.157 0.000 2.216 24 N HA -0.226 nan 4.740 nan 0.000 0.183 24 N C 1.868 177.419 175.510 0.068 0.000 1.017 24 N CA 2.785 55.890 53.050 0.092 0.000 0.861 24 N CB 0.010 38.508 38.487 0.017 0.000 0.986 24 N HN -0.350 8.037 8.380 0.062 0.030 0.428 25 K N -0.302 120.122 120.400 0.041 0.000 2.148 25 K HA -0.130 nan 4.320 nan 0.000 0.204 25 K C 1.610 178.242 176.600 0.054 0.000 1.050 25 K CA 2.412 58.713 56.287 0.023 0.000 0.942 25 K CB 0.192 32.686 32.500 -0.010 0.000 0.724 25 K HN -0.546 7.619 8.250 0.013 0.093 0.446 26 E N -3.183 117.098 120.200 0.134 0.000 2.204 26 E HA -0.130 nan 4.350 nan 0.000 0.194 26 E C 0.478 177.089 176.600 0.017 0.000 0.989 26 E CA 0.615 57.113 56.400 0.163 0.000 0.824 26 E CB 0.571 30.535 29.700 0.439 0.000 0.756 26 E HN -0.287 8.070 8.360 0.169 0.104 0.477 27 G N -3.745 105.067 108.800 0.020 0.000 2.198 27 G HA2 -0.295 nan 3.960 nan 0.000 0.156 27 G HA3 -0.295 nan 3.960 nan 0.000 0.156 27 G C -0.928 173.862 174.900 -0.184 0.000 1.012 27 G CA -0.390 44.638 45.100 -0.120 0.000 0.692 27 G HN -0.647 7.601 8.290 0.130 0.120 0.492 28 Y N -0.779 119.544 120.300 0.037 0.000 2.335 28 Y HA 0.158 nan 4.550 nan 0.000 0.323 28 Y C -0.968 174.924 175.900 -0.013 0.000 1.224 28 Y CA -0.616 57.495 58.100 0.019 0.000 1.241 28 Y CB 0.943 39.419 38.460 0.025 0.000 1.235 28 Y HN -0.317 8.165 8.280 0.337 0.000 0.492 29 Q N 2.538 122.413 119.800 0.125 0.000 2.274 29 Q HA 0.276 nan 4.340 nan 0.000 0.256 29 Q C -1.144 174.768 176.000 -0.148 0.000 0.927 29 Q CA -0.889 54.887 55.803 -0.044 0.000 0.939 29 Q CB 2.279 31.001 28.738 -0.026 0.000 1.201 29 Q HN 0.752 9.130 8.270 0.180 0.000 0.426 30 T N -0.503 113.872 114.554 -0.299 0.000 2.940 30 T HA 0.791 nan 4.350 nan 0.000 0.288 30 T C -0.949 173.361 174.700 -0.650 0.000 1.033 30 T CA -2.322 59.603 62.100 -0.291 0.000 1.033 30 T CB 1.801 70.635 68.868 -0.057 0.000 1.079 30 T HN 0.165 8.237 8.240 -0.279 0.000 0.496 31 F N 0.190 120.163 119.950 0.039 0.000 2.576 31 F HA 0.409 nan 4.527 nan 0.000 0.313 31 F C -1.211 174.603 175.800 0.024 0.000 1.078 31 F CA -1.279 56.738 58.000 0.028 0.000 0.921 31 F CB 4.904 43.916 39.000 0.021 0.000 1.232 31 F HN 0.735 9.098 8.300 0.105 0.000 0.459 32 Q N 1.789 121.699 119.800 0.184 0.000 2.345 32 Q HA 0.843 nan 4.340 nan 0.000 0.268 32 Q C -1.724 174.338 176.000 0.104 0.000 1.054 32 Q CA -1.456 54.413 55.803 0.109 0.000 0.835 32 Q CB 3.663 32.433 28.738 0.053 0.000 1.339 32 Q HN 0.229 8.621 8.270 0.204 0.000 0.447 33 A N 0.644 123.511 122.820 0.079 0.000 2.556 33 A HA 0.466 nan 4.320 nan 0.000 0.294 33 A C -2.339 175.280 177.584 0.058 0.000 1.091 33 A CA -0.609 51.468 52.037 0.065 0.000 0.704 33 A CB 2.831 21.864 19.000 0.056 0.000 1.300 33 A HN 0.769 8.961 8.150 0.071 0.000 0.406 34 A N -0.995 121.858 122.820 0.054 0.000 2.671 34 A HA 0.334 nan 4.320 nan 0.000 0.265 34 A C -1.998 175.613 177.584 0.045 0.000 1.148 34 A CA 0.040 52.111 52.037 0.055 0.000 0.977 34 A CB 0.725 19.765 19.000 0.067 0.000 1.242 34 A HN 0.397 8.578 8.150 0.051 0.000 0.591 35 N N -3.433 115.290 118.700 0.038 0.000 2.647 35 N HA 0.233 nan 4.740 nan 0.000 0.266 35 N C -0.076 175.449 175.510 0.025 0.000 1.373 35 N CA -0.558 52.509 53.050 0.030 0.000 0.807 35 N CB 2.795 41.298 38.487 0.026 0.000 1.513 35 N HN -0.815 7.589 8.380 0.039 0.000 0.505 36 G N -0.027 108.784 108.800 0.019 0.000 2.426 36 G HA2 -0.065 nan 3.960 nan 0.000 0.214 36 G HA3 -0.065 nan 3.960 nan 0.000 0.214 36 G C 0.452 175.357 174.900 0.009 0.000 1.156 36 G CA 1.445 46.554 45.100 0.014 0.000 0.802 36 G HN 0.570 8.871 8.290 0.019 0.000 0.534 37 L N 0.526 121.755 121.223 0.010 0.000 2.017 37 L HA -0.289 nan 4.340 nan 0.000 0.208 37 L C 2.359 179.232 176.870 0.005 0.000 1.073 37 L CA 3.553 58.397 54.840 0.006 0.000 0.745 37 L CB -0.997 41.066 42.059 0.007 0.000 0.894 37 L HN 0.087 8.324 8.230 0.012 0.000 0.432 38 Q N -2.309 117.499 119.800 0.012 0.000 2.170 38 Q HA -0.330 nan 4.340 nan 0.000 0.203 38 Q C 2.261 178.266 176.000 0.008 0.000 0.976 38 Q CA 3.025 58.837 55.803 0.014 0.000 0.858 38 Q CB -0.520 28.234 28.738 0.028 0.000 0.907 38 Q HN 0.398 8.678 8.270 0.016 0.000 0.433 39 A N 0.649 123.474 122.820 0.009 0.000 1.873 39 A HA -0.216 nan 4.320 nan 0.000 0.215 39 A C 2.159 179.733 177.584 -0.017 0.000 1.186 39 A CA 2.927 54.966 52.037 0.002 0.000 0.616 39 A CB -0.660 18.346 19.000 0.011 0.000 0.823 39 A HN -0.612 7.433 8.150 0.013 0.113 0.442 40 L N -2.155 119.060 121.223 -0.014 0.000 2.079 40 L HA -0.394 nan 4.340 nan 0.000 0.210 40 L C 2.129 178.980 176.870 -0.032 0.000 1.081 40 L CA 2.156 56.983 54.840 -0.021 0.000 0.752 40 L CB -1.397 40.654 42.059 -0.013 0.000 0.896 40 L HN 0.169 8.396 8.230 -0.006 0.000 0.433 41 D N -0.495 119.887 120.400 -0.029 0.000 2.097 41 D HA -0.226 nan 4.640 nan 0.000 0.197 41 D C 2.810 179.069 176.300 -0.068 0.000 0.984 41 D CA 3.581 57.558 54.000 -0.037 0.000 0.826 41 D CB 0.123 40.909 40.800 -0.023 0.000 0.973 41 D HN -0.629 7.716 8.370 -0.019 0.014 0.460 42 I N -0.810 119.709 120.570 -0.085 0.000 2.546 42 I HA -0.407 nan 4.170 nan 0.000 0.255 42 I C 1.975 177.977 176.117 -0.191 0.000 1.163 42 I CA 3.300 64.499 61.300 -0.168 0.000 1.457 42 I CB 0.018 37.920 38.000 -0.164 0.000 1.092 42 I HN -0.625 7.551 8.210 -0.057 0.000 0.434 43 V N 1.415 121.260 119.914 -0.116 0.000 2.270 43 V HA -0.474 nan 4.120 nan 0.000 0.245 43 V C 2.037 178.075 176.094 -0.094 0.000 1.043 43 V CA 5.246 67.486 62.300 -0.099 0.000 1.014 43 V CB -0.982 30.805 31.823 -0.059 0.000 0.645 43 V HN -0.068 7.962 8.190 -0.084 0.110 0.447 44 T N 1.031 115.541 114.554 -0.075 0.000 2.833 44 T HA -0.272 nan 4.350 nan 0.000 0.269 44 T C 1.366 176.024 174.700 -0.071 0.000 1.054 44 T CA 4.029 66.093 62.100 -0.060 0.000 1.135 44 T CB -0.515 68.327 68.868 -0.044 0.000 0.869 44 T HN -0.130 8.070 8.240 -0.067 0.000 0.466 45 K N -0.396 119.944 120.400 -0.099 0.000 2.276 45 K HA 0.091 nan 4.320 nan 0.000 0.198 45 K C 1.306 177.825 176.600 -0.136 0.000 1.052 45 K CA 1.108 57.335 56.287 -0.101 0.000 0.984 45 K CB 0.599 33.040 32.500 -0.098 0.000 0.836 45 K HN -0.482 7.576 8.250 -0.116 0.123 0.490 46 E N -3.757 116.309 120.200 -0.224 0.000 2.460 46 E HA 0.091 nan 4.350 nan 0.000 0.200 46 E C 0.016 176.509 176.600 -0.178 0.000 1.011 46 E CA -1.482 54.746 56.400 -0.287 0.000 0.912 46 E CB 1.667 30.936 29.700 -0.719 0.000 0.953 46 E HN -0.264 7.841 8.360 -0.240 0.111 0.494 47 R N -2.188 118.232 120.500 -0.133 0.000 3.022 47 R HA -0.272 nan 4.340 nan 0.000 0.248 47 R C -2.228 174.042 176.300 -0.050 0.000 0.874 47 R CA -0.080 55.977 56.100 -0.073 0.000 0.626 47 R CB -1.966 28.309 30.300 -0.041 0.000 1.255 47 R HN -0.168 8.018 8.270 -0.140 0.000 0.496 48 P HA 0.107 nan 4.420 nan 0.000 0.274 48 P C -0.855 176.453 177.300 0.014 0.000 1.231 48 P CA -0.664 62.440 63.100 0.007 0.000 0.790 48 P CB 0.476 32.182 31.700 0.011 0.000 0.951 49 D N -0.856 119.569 120.400 0.041 0.000 2.085 49 D HA -0.007 nan 4.640 nan 0.000 0.199 49 D C -0.205 176.091 176.300 -0.007 0.000 0.981 49 D CA 3.207 57.222 54.000 0.025 0.000 0.834 49 D CB 0.732 41.565 40.800 0.055 0.000 0.992 49 D HN -0.035 8.381 8.370 0.076 0.000 0.457 50 L N -2.775 118.429 121.223 -0.030 0.000 2.346 50 L HA 0.523 nan 4.340 nan 0.000 0.274 50 L C -2.368 174.461 176.870 -0.068 0.000 1.007 50 L CA -0.613 54.181 54.840 -0.077 0.000 0.818 50 L CB 3.306 45.275 42.059 -0.150 0.000 1.284 50 L HN -0.638 7.582 8.230 -0.016 0.000 0.424 51 V N 5.650 125.526 119.914 -0.062 0.000 2.409 51 V HA 0.599 nan 4.120 nan 0.000 0.291 51 V C -1.467 174.604 176.094 -0.038 0.000 1.020 51 V CA -1.372 60.907 62.300 -0.035 0.000 0.848 51 V CB 1.499 33.310 31.823 -0.021 0.000 0.990 51 V HN 0.590 8.738 8.190 -0.070 0.000 0.430 52 L N 7.135 128.344 121.223 -0.023 0.000 2.264 52 L HA 0.670 nan 4.340 nan 0.000 0.287 52 L C -1.970 174.924 176.870 0.040 0.000 1.039 52 L CA -0.959 53.880 54.840 -0.002 0.000 0.829 52 L CB 0.724 42.777 42.059 -0.010 0.000 1.211 52 L HN 0.806 9.029 8.230 -0.012 0.000 0.427 53 L N 5.473 126.726 121.223 0.051 0.000 2.298 53 L HA 0.570 nan 4.340 nan 0.000 0.284 53 L C -2.061 174.861 176.870 0.087 0.000 1.013 53 L CA -1.712 53.164 54.840 0.060 0.000 0.824 53 L CB 2.648 44.731 42.059 0.039 0.000 1.221 53 L HN 0.577 8.837 8.230 0.051 0.000 0.418 54 D N 8.361 128.817 120.400 0.093 0.000 2.383 54 D HA 0.107 nan 4.640 nan 0.000 0.252 54 D C -0.006 176.338 176.300 0.074 0.000 1.166 54 D CA 0.771 54.833 54.000 0.103 0.000 0.879 54 D CB 1.087 41.945 40.800 0.096 0.000 1.164 54 D HN 0.355 8.776 8.370 0.084 0.000 0.462 55 M N 2.664 122.307 119.600 0.073 0.000 2.460 55 M HA -0.175 nan 4.480 nan 0.000 0.263 55 M C 1.099 177.422 176.300 0.038 0.000 1.071 55 M CA 0.733 56.062 55.300 0.048 0.000 1.096 55 M CB 0.112 32.736 32.600 0.041 0.000 1.408 55 M HN 0.425 8.770 8.290 0.092 0.000 0.463 56 K N 1.215 121.640 120.400 0.043 0.000 2.363 56 K HA 0.098 nan 4.320 nan 0.000 0.240 56 K C -1.385 175.236 176.600 0.034 0.000 1.169 56 K CA -0.667 55.639 56.287 0.032 0.000 1.131 56 K CB -1.723 30.795 32.500 0.029 0.000 1.771 56 K HN -0.542 7.991 8.250 0.055 -0.250 0.380 57 I N -2.216 118.373 120.570 0.031 0.000 2.648 57 I HA 0.388 nan 4.170 nan 0.000 0.304 57 I C -2.319 173.813 176.117 0.025 0.000 1.009 57 I CA -3.851 57.468 61.300 0.032 0.000 1.114 57 I CB -0.341 37.679 38.000 0.034 0.000 1.293 57 I HN -0.796 7.393 8.210 0.028 0.038 0.449 58 P HA 0.018 nan 4.420 nan 0.000 0.271 58 P C 0.252 177.562 177.300 0.017 0.000 1.216 58 P CA 0.001 63.113 63.100 0.020 0.000 0.771 58 P CB 0.037 31.751 31.700 0.023 0.000 0.864 59 G N 2.120 110.928 108.800 0.013 0.000 5.229 59 G HA2 -0.383 nan 3.960 nan 0.000 0.250 59 G HA3 -0.383 nan 3.960 nan 0.000 0.250 59 G C -0.557 174.348 174.900 0.009 0.000 1.380 59 G CA 0.270 45.376 45.100 0.010 0.000 0.933 59 G HN 0.134 8.431 8.290 0.012 0.000 0.731 60 M N 4.888 124.494 119.600 0.010 0.000 2.277 60 M HA 0.104 nan 4.480 nan 0.000 0.350 60 M C -1.499 174.806 176.300 0.009 0.000 1.180 60 M CA -0.165 55.140 55.300 0.008 0.000 1.103 60 M CB 1.630 34.234 32.600 0.008 0.000 1.577 60 M HN -0.340 7.907 8.290 0.012 0.050 0.459 61 D N 0.410 120.814 120.400 0.006 0.000 2.345 61 D HA 0.028 nan 4.640 nan 0.000 0.247 61 D C 0.904 177.208 176.300 0.008 0.000 1.108 61 D CA -0.531 53.473 54.000 0.007 0.000 0.894 61 D CB 1.080 41.881 40.800 0.003 0.000 1.203 61 D HN -0.155 8.218 8.370 0.005 0.000 0.430 62 G N 1.291 110.098 108.800 0.011 0.000 2.469 62 G HA2 -0.402 nan 3.960 nan 0.000 0.219 62 G HA3 -0.402 nan 3.960 nan 0.000 0.219 62 G C 1.111 176.015 174.900 0.007 0.000 1.150 62 G CA 2.248 47.356 45.100 0.013 0.000 0.763 62 G HN 0.182 8.480 8.290 0.013 0.000 0.561 63 I N 0.784 121.356 120.570 0.003 0.000 2.454 63 I HA -0.267 nan 4.170 nan 0.000 0.254 63 I C 1.752 177.868 176.117 -0.003 0.000 1.156 63 I CA 1.602 62.901 61.300 -0.002 0.000 1.433 63 I CB -1.030 36.967 38.000 -0.005 0.000 1.082 63 I HN -0.325 7.881 8.210 0.003 0.006 0.432 64 E N 0.743 120.943 120.200 -0.001 0.000 2.140 64 E HA -0.103 nan 4.350 nan 0.000 0.191 64 E C 2.212 178.811 176.600 -0.002 0.000 0.973 64 E CA 2.225 58.624 56.400 -0.002 0.000 0.829 64 E CB -0.166 29.533 29.700 -0.001 0.000 0.781 64 E HN -0.361 7.983 8.360 0.001 0.016 0.466 65 I N -0.175 120.396 120.570 0.001 0.000 2.493 65 I HA -0.277 nan 4.170 nan 0.000 0.254 65 I C 1.044 177.160 176.117 -0.002 0.000 1.160 65 I CA 3.293 64.593 61.300 0.001 0.000 1.445 65 I CB -0.090 37.913 38.000 0.005 0.000 1.086 65 I HN -0.272 7.940 8.210 0.003 0.000 0.433 66 L N 0.348 121.570 121.223 -0.002 0.000 2.095 66 L HA -0.232 nan 4.340 nan 0.000 0.204 66 L C 1.409 178.273 176.870 -0.009 0.000 1.080 66 L CA 3.512 58.348 54.840 -0.006 0.000 0.759 66 L CB -0.378 41.678 42.059 -0.005 0.000 0.914 66 L HN -0.170 8.036 8.230 -0.000 0.023 0.439 67 K N -1.013 119.383 120.400 -0.008 0.000 2.057 67 K HA -0.405 nan 4.320 nan 0.000 0.207 67 K C 2.505 179.099 176.600 -0.010 0.000 1.049 67 K CA 3.805 60.086 56.287 -0.009 0.000 0.931 67 K CB -0.320 32.175 32.500 -0.008 0.000 0.714 67 K HN -0.569 7.677 8.250 -0.006 0.000 0.440 68 R N -1.544 118.950 120.500 -0.009 0.000 2.092 68 R HA -0.285 nan 4.340 nan 0.000 0.231 68 R C 2.792 179.084 176.300 -0.013 0.000 1.119 68 R CA 3.102 59.196 56.100 -0.010 0.000 0.970 68 R CB -0.101 30.194 30.300 -0.008 0.000 0.864 68 R HN -0.243 8.018 8.270 -0.007 0.005 0.440 69 M N -0.678 118.914 119.600 -0.014 0.000 2.117 69 M HA -0.350 nan 4.480 nan 0.000 0.262 69 M C 1.931 178.220 176.300 -0.018 0.000 1.065 69 M CA 3.869 59.158 55.300 -0.017 0.000 1.114 69 M CB -0.237 32.353 32.600 -0.017 0.000 1.361 69 M HN -0.165 8.119 8.290 -0.011 0.000 0.408 70 K N -0.396 119.994 120.400 -0.016 0.000 2.032 70 K HA -0.238 nan 4.320 nan 0.000 0.209 70 K C 2.200 178.791 176.600 -0.015 0.000 1.048 70 K CA 2.730 59.007 56.287 -0.016 0.000 0.927 70 K CB -0.492 31.999 32.500 -0.015 0.000 0.712 70 K HN -0.621 7.615 8.250 -0.015 0.006 0.441 71 V N -1.038 118.868 119.914 -0.013 0.000 2.407 71 V HA -0.215 nan 4.120 nan 0.000 0.248 71 V C 2.149 178.235 176.094 -0.013 0.000 1.055 71 V CA 3.076 65.369 62.300 -0.012 0.000 1.049 71 V CB -0.080 31.736 31.823 -0.011 0.000 0.662 71 V HN -0.540 7.642 8.190 -0.013 0.000 0.455 72 I N -2.944 117.616 120.570 -0.016 0.000 2.353 72 I HA -0.262 nan 4.170 nan 0.000 0.248 72 I C 0.529 176.635 176.117 -0.019 0.000 1.119 72 I CA 2.049 63.338 61.300 -0.018 0.000 1.417 72 I CB 0.587 38.573 38.000 -0.023 0.000 1.078 72 I HN -0.692 7.419 8.210 -0.016 0.090 0.421 73 D N -0.394 119.994 120.400 -0.019 0.000 2.323 73 D HA 0.247 nan 4.640 nan 0.000 0.242 73 D C -0.184 176.106 176.300 -0.016 0.000 1.347 73 D CA -1.053 52.936 54.000 -0.018 0.000 0.988 73 D CB 0.329 41.116 40.800 -0.022 0.000 1.314 73 D HN -0.442 7.916 8.370 -0.019 0.000 0.564 74 E N 3.165 123.357 120.200 -0.014 0.000 2.396 74 E HA -0.305 nan 4.350 nan 0.000 0.200 74 E C 0.338 176.930 176.600 -0.014 0.000 1.023 74 E CA 2.027 58.420 56.400 -0.013 0.000 0.857 74 E CB -0.708 28.986 29.700 -0.010 0.000 0.775 74 E HN 0.473 8.825 8.360 -0.013 0.000 0.525 75 N N -1.724 116.967 118.700 -0.014 0.000 2.214 75 N HA 0.148 nan 4.740 nan 0.000 0.214 75 N C -0.774 174.725 175.510 -0.018 0.000 1.132 75 N CA -0.416 52.626 53.050 -0.013 0.000 0.856 75 N CB 1.099 39.581 38.487 -0.008 0.000 1.020 75 N HN -0.664 7.896 8.380 -0.013 -0.188 0.509 76 I N 1.161 121.718 120.570 -0.022 0.000 2.752 76 I HA -0.223 nan 4.170 nan 0.000 0.289 76 I C -0.992 175.103 176.117 -0.037 0.000 1.197 76 I CA 0.078 61.362 61.300 -0.027 0.000 1.432 76 I CB 0.543 38.527 38.000 -0.027 0.000 1.359 76 I HN -0.249 7.792 8.210 -0.021 0.157 0.571 77 R N 8.768 129.242 120.500 -0.044 0.000 2.215 77 R HA 0.283 nan 4.340 nan 0.000 0.337 77 R C -1.657 174.595 176.300 -0.080 0.000 1.010 77 R CA -0.970 55.088 56.100 -0.070 0.000 0.871 77 R CB 0.406 30.664 30.300 -0.070 0.000 1.134 77 R HN -0.116 8.132 8.270 -0.036 0.000 0.477 78 V N 4.812 124.677 119.914 -0.082 0.000 2.547 78 V HA 0.769 nan 4.120 nan 0.000 0.299 78 V C -1.334 174.711 176.094 -0.082 0.000 1.040 78 V CA -1.434 60.826 62.300 -0.066 0.000 0.913 78 V CB 2.622 34.422 31.823 -0.038 0.000 0.992 78 V HN 0.515 8.656 8.190 -0.082 0.000 0.449 79 I N 4.294 124.835 120.570 -0.049 0.000 2.448 79 I HA 0.532 nan 4.170 nan 0.000 0.281 79 I C -1.007 175.147 176.117 0.062 0.000 1.027 79 I CA -0.938 60.357 61.300 -0.007 0.000 1.111 79 I CB 1.494 39.509 38.000 0.024 0.000 1.236 79 I HN 0.662 8.851 8.210 -0.036 0.000 0.452 80 I N 3.043 123.662 120.570 0.082 0.000 2.581 80 I HA 0.567 nan 4.170 nan 0.000 0.288 80 I C -1.750 174.487 176.117 0.200 0.000 1.047 80 I CA -1.304 60.065 61.300 0.115 0.000 1.374 80 I CB 1.233 39.283 38.000 0.084 0.000 1.423 80 I HN -0.139 8.108 8.210 0.062 0.000 0.549 81 M N 5.127 124.849 119.600 0.204 0.000 2.294 81 M HA 0.628 nan 4.480 nan 0.000 0.335 81 M C -1.971 174.457 176.300 0.214 0.000 1.079 81 M CA -0.565 54.904 55.300 0.281 0.000 0.982 81 M CB 2.906 35.700 32.600 0.324 0.000 1.651 81 M HN 0.466 8.754 8.290 0.158 0.097 0.437 82 T N 4.118 118.811 114.554 0.233 0.000 2.647 82 T HA 0.559 nan 4.350 nan 0.000 0.295 82 T C -2.752 172.036 174.700 0.146 0.000 1.126 82 T CA -1.976 60.213 62.100 0.148 0.000 1.040 82 T CB 3.173 72.095 68.868 0.090 0.000 1.472 82 T HN 0.572 8.997 8.240 0.308 0.000 0.500 83 A N 0.103 122.972 122.820 0.082 0.000 2.310 83 A HA 0.508 nan 4.320 nan 0.000 0.299 83 A C 0.918 178.557 177.584 0.092 0.000 1.147 83 A CA -1.235 50.832 52.037 0.049 0.000 0.818 83 A CB 1.191 20.170 19.000 -0.035 0.000 1.096 83 A HN 0.208 8.389 8.150 0.052 0.000 0.495 84 Y N 1.170 121.509 120.300 0.065 0.000 2.384 84 Y HA -0.387 nan 4.550 nan 0.000 0.289 84 Y C 0.193 176.110 175.900 0.029 0.000 1.152 84 Y CA 1.388 59.526 58.100 0.064 0.000 1.258 84 Y CB -0.713 37.791 38.460 0.073 0.000 0.979 84 Y HN 0.623 8.999 8.280 0.159 0.000 0.549 85 G N -2.455 106.317 108.800 -0.047 0.000 3.314 85 G HA2 -0.088 nan 3.960 nan 0.000 0.238 85 G HA3 -0.088 nan 3.960 nan 0.000 0.238 85 G C -0.014 174.876 174.900 -0.018 0.000 1.184 85 G CA -0.469 44.615 45.100 -0.026 0.000 0.806 85 G HN -0.027 8.089 8.290 -0.235 0.033 0.536 86 E N 2.422 122.615 120.200 -0.012 0.000 2.464 86 E HA 0.241 nan 4.350 nan 0.000 0.260 86 E C -0.529 176.044 176.600 -0.046 0.000 1.318 86 E CA -1.685 54.697 56.400 -0.029 0.000 1.571 86 E CB -2.044 27.639 29.700 -0.029 0.000 1.525 86 E HN -0.321 7.972 8.360 0.009 0.072 0.449 87 L N -0.319 120.885 121.223 -0.031 0.000 2.079 87 L HA -0.367 nan 4.340 nan 0.000 0.210 87 L C 1.432 178.271 176.870 -0.051 0.000 1.081 87 L CA 3.098 57.912 54.840 -0.043 0.000 0.752 87 L CB -0.346 41.706 42.059 -0.012 0.000 0.896 87 L HN -0.784 7.365 8.230 -0.011 0.074 0.433 88 D N -2.602 117.776 120.400 -0.037 0.000 2.194 88 D HA -0.188 nan 4.640 nan 0.000 0.204 88 D C 2.011 178.287 176.300 -0.040 0.000 0.964 88 D CA 2.877 56.857 54.000 -0.033 0.000 0.846 88 D CB -0.619 40.168 40.800 -0.022 0.000 0.962 88 D HN -0.020 8.332 8.370 -0.030 0.000 0.490 89 M N 0.960 120.533 119.600 -0.045 0.000 2.200 89 M HA -0.150 nan 4.480 nan 0.000 0.265 89 M C 1.620 177.880 176.300 -0.067 0.000 1.066 89 M CA 3.336 58.609 55.300 -0.044 0.000 1.127 89 M CB 0.150 32.728 32.600 -0.036 0.000 1.379 89 M HN -0.584 7.680 8.290 -0.044 0.000 0.420 90 I N -1.327 119.176 120.570 -0.111 0.000 2.286 90 I HA -0.532 nan 4.170 nan 0.000 0.248 90 I C 1.724 177.767 176.117 -0.123 0.000 1.115 90 I CA 3.481 64.668 61.300 -0.188 0.000 1.392 90 I CB -0.375 37.414 38.000 -0.351 0.000 1.065 90 I HN -0.081 8.065 8.210 -0.106 0.000 0.418 91 Q N -0.536 119.213 119.800 -0.085 0.000 2.046 91 Q HA -0.323 nan 4.340 nan 0.000 0.200 91 Q C 2.049 178.026 176.000 -0.039 0.000 0.975 91 Q CA 2.858 58.630 55.803 -0.053 0.000 0.836 91 Q CB -0.786 27.928 28.738 -0.039 0.000 0.896 91 Q HN -0.526 7.593 8.270 -0.082 0.102 0.428 92 E N -0.160 120.019 120.200 -0.036 0.000 2.070 92 E HA -0.400 nan 4.350 nan 0.000 0.197 92 E C 2.549 179.134 176.600 -0.025 0.000 1.004 92 E CA 3.192 59.576 56.400 -0.027 0.000 0.805 92 E CB -0.263 29.423 29.700 -0.024 0.000 0.744 92 E HN -0.361 7.975 8.360 -0.040 0.000 0.451 93 S N -0.805 114.878 115.700 -0.030 0.000 2.382 93 S HA -0.288 nan 4.470 nan 0.000 0.228 93 S C 1.935 176.521 174.600 -0.023 0.000 1.027 93 S CA 3.873 62.059 58.200 -0.023 0.000 0.991 93 S CB -0.500 62.687 63.200 -0.021 0.000 0.823 93 S HN -0.217 8.070 8.310 -0.038 0.000 0.469 94 K N 1.990 122.374 120.400 -0.027 0.000 2.057 94 K HA -0.289 nan 4.320 nan 0.000 0.206 94 K C 3.003 179.592 176.600 -0.019 0.000 1.050 94 K CA 3.128 59.403 56.287 -0.021 0.000 0.935 94 K CB -0.086 32.403 32.500 -0.019 0.000 0.715 94 K HN -0.662 7.465 8.250 -0.035 0.102 0.439 95 E N 0.490 120.678 120.200 -0.019 0.000 2.038 95 E HA -0.271 nan 4.350 nan 0.000 0.195 95 E C 2.078 178.668 176.600 -0.016 0.000 1.000 95 E CA 2.788 59.179 56.400 -0.016 0.000 0.803 95 E CB -0.163 29.528 29.700 -0.015 0.000 0.750 95 E HN -0.211 8.050 8.360 -0.022 0.086 0.448 96 L N -4.979 116.234 121.223 -0.017 0.000 2.275 96 L HA -0.161 nan 4.340 nan 0.000 0.215 96 L C 0.883 177.741 176.870 -0.020 0.000 1.119 96 L CA 1.179 56.008 54.840 -0.017 0.000 0.790 96 L CB 0.551 42.601 42.059 -0.016 0.000 0.919 96 L HN 0.162 8.210 8.230 -0.018 0.170 0.443 97 G N -5.167 103.618 108.800 -0.025 0.000 2.148 97 G HA2 -0.270 nan 3.960 nan 0.000 0.120 97 G HA3 -0.270 nan 3.960 nan 0.000 0.120 97 G C -1.168 173.704 174.900 -0.047 0.000 1.034 97 G CA -0.715 44.366 45.100 -0.032 0.000 0.710 97 G HN -0.460 7.667 8.290 -0.024 0.148 0.495 98 A N 0.149 122.942 122.820 -0.044 0.000 2.450 98 A HA 0.131 nan 4.320 nan 0.000 0.255 98 A C 0.163 177.688 177.584 -0.098 0.000 1.096 98 A CA 0.139 52.142 52.037 -0.057 0.000 0.778 98 A CB 0.534 19.518 19.000 -0.026 0.000 1.031 98 A HN -0.232 7.898 8.150 -0.033 0.000 0.494 99 L N 4.408 125.526 121.223 -0.175 0.000 1.989 99 L HA -0.267 nan 4.340 nan 0.000 0.211 99 L C 0.103 176.822 176.870 -0.252 0.000 1.071 99 L CA 2.617 57.265 54.840 -0.320 0.000 0.749 99 L CB 0.085 41.766 42.059 -0.629 0.000 0.890 99 L HN 0.708 8.739 8.230 -0.167 0.099 0.431 100 T N -5.666 108.768 114.554 -0.200 0.000 2.630 100 T HA 0.246 nan 4.350 nan 0.000 0.300 100 T C -2.991 171.667 174.700 -0.070 0.000 1.261 100 T CA -0.817 61.197 62.100 -0.143 0.000 1.060 100 T CB 1.651 70.394 68.868 -0.209 0.000 1.670 100 T HN -0.530 7.599 8.240 -0.185 0.000 0.473 101 H N -1.753 117.160 119.070 -0.261 0.000 3.079 101 H HA 0.603 nan 4.556 nan 0.000 0.356 101 H C -1.892 173.234 175.328 -0.337 0.000 1.221 101 H CA -1.221 54.732 56.048 -0.158 0.000 1.185 101 H CB 3.033 32.749 29.762 -0.077 0.000 1.882 101 H HN 0.079 7.982 8.280 -0.628 0.000 0.543 102 F N 1.926 121.886 119.950 0.016 0.000 2.520 102 F HA 0.229 nan 4.527 nan 0.000 0.322 102 F C -1.300 174.654 175.800 0.257 0.000 1.103 102 F CA -1.275 56.742 58.000 0.028 0.000 0.926 102 F CB 4.228 43.231 39.000 0.005 0.000 1.154 102 F HN 0.666 9.161 8.300 0.326 0.000 0.453 103 A N 2.805 125.879 122.820 0.423 0.000 2.327 103 A HA 0.462 nan 4.320 nan 0.000 0.283 103 A C -1.194 176.608 177.584 0.364 0.000 1.127 103 A CA -0.724 51.541 52.037 0.381 0.000 0.810 103 A CB 0.890 20.097 19.000 0.345 0.000 1.066 103 A HN 0.263 8.614 8.150 0.336 0.000 0.492 104 K N 2.934 123.474 120.400 0.234 0.000 2.159 104 K HA 0.436 nan 4.320 nan 0.000 0.266 104 K C -2.191 174.431 176.600 0.038 0.000 0.975 104 K CA -2.689 53.628 56.287 0.050 0.000 0.865 104 K CB 0.207 32.702 32.500 -0.010 0.000 1.087 104 K HN 0.260 8.638 8.250 0.213 0.000 0.446 105 P HA 0.054 nan 4.420 nan 0.000 0.276 105 P C -1.395 175.857 177.300 -0.080 0.000 1.230 105 P CA -0.039 62.950 63.100 -0.185 0.000 0.776 105 P CB 0.383 32.010 31.700 -0.121 0.000 0.888 106 F N -0.273 119.717 119.950 0.067 0.000 2.585 106 F HA 0.305 nan 4.527 nan 0.000 0.350 106 F C -1.033 174.775 175.800 0.014 0.000 1.074 106 F CA -3.351 54.686 58.000 0.062 0.000 1.032 106 F CB 1.284 40.317 39.000 0.054 0.000 1.330 106 F HN -0.225 7.415 8.300 -1.100 0.000 0.495 107 D N 0.465 121.092 120.400 0.378 0.000 2.359 107 D HA 0.064 nan 4.640 nan 0.000 0.230 107 D C 0.213 176.600 176.300 0.144 0.000 1.118 107 D CA -1.627 52.494 54.000 0.201 0.000 0.844 107 D CB 0.961 41.828 40.800 0.111 0.000 1.059 107 D HN -0.128 8.453 8.370 0.352 0.000 0.493 108 I N 5.637 126.306 120.570 0.164 0.000 2.530 108 I HA -0.354 nan 4.170 nan 0.000 0.257 108 I C 0.309 176.379 176.117 -0.079 0.000 1.179 108 I CA 1.549 62.866 61.300 0.030 0.000 1.440 108 I CB 0.499 38.523 38.000 0.039 0.000 1.087 108 I HN 0.566 8.884 8.210 0.180 0.000 0.440 109 D N -0.488 119.890 120.400 -0.037 0.000 2.194 109 D HA -0.153 nan 4.640 nan 0.000 0.204 109 D C 2.402 178.668 176.300 -0.056 0.000 0.964 109 D CA 3.541 57.518 54.000 -0.037 0.000 0.846 109 D CB -0.289 40.507 40.800 -0.008 0.000 0.962 109 D HN -0.445 8.132 8.370 0.003 -0.205 0.490 110 E N 0.235 120.387 120.200 -0.079 0.000 2.152 110 E HA -0.208 nan 4.350 nan 0.000 0.192 110 E C 2.627 179.038 176.600 -0.316 0.000 0.983 110 E CA 2.814 59.157 56.400 -0.095 0.000 0.818 110 E CB 0.132 29.836 29.700 0.007 0.000 0.758 110 E HN -0.067 8.115 8.360 -0.056 0.145 0.467 111 I N -0.851 119.399 120.570 -0.533 0.000 2.286 111 I HA -0.329 nan 4.170 nan 0.000 0.245 111 I C 1.621 177.633 176.117 -0.175 0.000 1.104 111 I CA 2.422 63.319 61.300 -0.672 0.000 1.397 111 I CB -1.028 36.522 38.000 -0.750 0.000 1.072 111 I HN -0.427 7.433 8.210 -0.437 0.087 0.417 112 R N 0.398 120.866 120.500 -0.054 0.000 2.091 112 R HA -0.455 nan 4.340 nan 0.000 0.238 112 R C 2.213 178.563 176.300 0.083 0.000 1.136 112 R CA 4.065 60.241 56.100 0.126 0.000 0.959 112 R CB -0.241 30.067 30.300 0.013 0.000 0.856 112 R HN -0.104 8.081 8.270 -0.142 0.000 0.437 113 D N -1.727 118.681 120.400 0.013 0.000 2.219 113 D HA -0.158 nan 4.640 nan 0.000 0.205 113 D C 1.795 178.106 176.300 0.020 0.000 0.970 113 D CA 2.896 56.909 54.000 0.021 0.000 0.851 113 D CB -0.459 40.350 40.800 0.015 0.000 0.943 113 D HN -0.061 8.189 8.370 -0.024 0.106 0.488 114 A N -0.856 121.986 122.820 0.036 0.000 1.970 114 A HA -0.058 nan 4.320 nan 0.000 0.216 114 A C 2.109 179.759 177.584 0.112 0.000 1.170 114 A CA 2.798 54.907 52.037 0.120 0.000 0.645 114 A CB -0.374 18.826 19.000 0.333 0.000 0.816 114 A HN -0.503 7.541 8.150 -0.010 0.100 0.447 115 V N -5.008 114.899 119.914 -0.012 0.000 2.667 115 V HA -0.345 nan 4.120 nan 0.000 0.252 115 V C 1.871 177.939 176.094 -0.043 0.000 1.065 115 V CA 3.540 65.758 62.300 -0.137 0.000 1.083 115 V CB -1.160 30.304 31.823 -0.598 0.000 0.692 115 V HN -0.088 8.079 8.190 -0.038 0.000 0.468 116 K N -1.741 118.676 120.400 0.027 0.000 2.296 116 K HA -0.171 nan 4.320 nan 0.000 0.200 116 K C 1.080 177.696 176.600 0.026 0.000 1.048 116 K CA 2.691 59.034 56.287 0.094 0.000 0.966 116 K CB -0.296 32.273 32.500 0.115 0.000 0.754 116 K HN -0.654 7.597 8.250 0.026 0.015 0.466 117 K N -1.672 118.697 120.400 -0.052 0.000 2.166 117 K HA -0.144 nan 4.320 nan 0.000 0.201 117 K C 1.476 177.933 176.600 -0.238 0.000 1.052 117 K CA 2.080 58.258 56.287 -0.180 0.000 0.969 117 K CB 0.592 32.909 32.500 -0.305 0.000 0.761 117 K HN -0.622 7.453 8.250 -0.040 0.151 0.459 118 Y N -4.083 116.220 120.300 0.004 0.000 2.389 118 Y HA -0.056 nan 4.550 nan 0.000 0.292 118 Y C 0.772 176.672 175.900 -0.000 0.000 1.117 118 Y CA 1.880 59.977 58.100 -0.004 0.000 1.195 118 Y CB 1.556 40.005 38.460 -0.018 0.000 1.076 118 Y HN -0.415 7.863 8.280 -0.004 0.000 0.548 119 L N 0.313 121.625 121.223 0.149 0.000 2.709 119 L HA 0.546 nan 4.340 nan 0.000 0.236 119 L C -2.758 174.226 176.870 0.190 0.000 1.266 119 L CA -3.131 51.788 54.840 0.132 0.000 0.987 119 L CB 0.260 42.353 42.059 0.057 0.000 1.306 119 L HN 0.238 8.426 8.230 0.126 0.117 0.467 120 P HA -0.013 nan 4.420 nan 0.000 0.262 120 P C -1.706 175.633 177.300 0.066 0.000 1.199 120 P CA 0.588 63.742 63.100 0.090 0.000 0.763 120 P CB 0.290 32.016 31.700 0.043 0.000 0.790 121 L N 0.000 121.230 121.223 0.012 0.000 2.949 121 L HA 0.000 nan 4.340 nan 0.000 0.249 121 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 121 L CB 0.000 41.752 42.059 -0.511 0.000 0.961 121 L HN 0.000 8.263 8.230 0.055 0.000 0.502