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 3i8f_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 I N 2.727 123.384 120.570 0.146 0.000 2.525 2 I HA 0.642 4.812 4.170 0.000 0.000 0.301 2 I C -0.295 175.881 176.117 0.098 0.000 0.992 2 I CA -0.094 61.270 61.300 0.107 0.000 1.162 2 I CB 1.830 39.866 38.000 0.060 0.000 1.332 2 I HN 0.925 nan 8.210 nan 0.000 0.458 3 Q N 5.865 125.691 119.800 0.043 0.000 2.462 3 Q HA 0.560 4.900 4.340 0.000 0.000 0.285 3 Q C -2.969 173.019 176.000 -0.020 0.000 1.035 3 Q CA -1.998 53.786 55.803 -0.032 0.000 0.799 3 Q CB 2.459 31.114 28.738 -0.139 0.000 1.452 3 Q HN 0.285 nan 8.270 nan 0.000 0.404 4 P HA -0.137 nan 4.420 nan 0.000 0.253 4 P C -0.371 176.929 177.300 -0.001 0.000 1.170 4 P CA 0.996 64.085 63.100 -0.018 0.000 0.806 4 P CB 0.840 32.523 31.700 -0.029 0.000 0.775 5 Q N 0.256 120.074 119.800 0.030 0.000 7.761 5 Q HA -0.069 4.271 4.340 0.000 0.000 0.361 5 Q C -0.236 175.838 176.000 0.124 0.000 0.937 5 Q CA 0.964 56.807 55.803 0.066 0.000 0.575 5 Q CB -1.693 27.065 28.738 0.033 0.000 0.207 5 Q HN 0.448 nan 8.270 nan 0.000 0.919 6 T N 1.168 115.779 114.554 0.096 0.000 2.932 6 T HA 0.308 4.658 4.350 0.000 0.000 0.312 6 T C -0.332 174.493 174.700 0.208 0.000 1.071 6 T CA 0.287 62.463 62.100 0.127 0.000 1.128 6 T CB 0.303 69.219 68.868 0.080 0.000 0.984 6 T HN 0.100 nan 8.240 nan 0.000 0.549 7 Y N 2.212 122.509 120.300 -0.006 0.000 2.331 7 Y HA 0.451 5.001 4.550 0.000 0.000 0.338 7 Y C 0.075 175.967 175.900 -0.013 0.000 0.976 7 Y CA -1.202 56.892 58.100 -0.011 0.000 1.137 7 Y CB 0.723 39.176 38.460 -0.011 0.000 1.172 7 Y HN 0.380 nan 8.280 nan 0.000 0.478 8 L N 2.808 124.041 121.223 0.016 0.000 2.332 8 L HA 0.496 4.836 4.340 0.000 0.000 0.269 8 L C 0.050 176.905 176.870 -0.025 0.000 1.016 8 L CA -1.152 53.685 54.840 -0.005 0.000 0.809 8 L CB 1.696 43.728 42.059 -0.045 0.000 1.280 8 L HN 0.463 nan 8.230 nan 0.000 0.447 9 E N 0.523 120.709 120.200 -0.022 0.000 2.302 9 E HA 0.487 4.837 4.350 0.000 0.000 0.255 9 E C -0.984 175.581 176.600 -0.058 0.000 1.099 9 E CA -0.374 56.005 56.400 -0.034 0.000 0.929 9 E CB 1.750 31.436 29.700 -0.024 0.000 1.203 9 E HN 0.323 nan 8.360 nan 0.000 0.459 10 V N -1.096 118.777 119.914 -0.067 0.000 2.409 10 V HA 0.793 4.913 4.120 0.000 0.000 0.290 10 V C -0.471 175.596 176.094 -0.044 0.000 1.017 10 V CA -1.067 61.196 62.300 -0.061 0.000 0.841 10 V CB 1.229 33.011 31.823 -0.067 0.000 1.003 10 V HN 0.628 nan 8.190 nan 0.000 0.426 11 A N 4.713 127.537 122.820 0.007 0.000 2.798 11 A HA 0.782 5.102 4.320 0.000 0.000 0.316 11 A C 0.031 177.762 177.584 0.246 0.000 1.506 11 A CA 0.462 52.577 52.037 0.129 0.000 1.162 11 A CB -0.766 18.288 19.000 0.089 0.000 1.138 11 A HN 1.540 nan 8.150 nan 0.000 0.532 12 D N 0.125 120.758 120.400 0.389 0.000 3.056 12 D HA 0.004 4.644 4.640 0.000 0.000 0.303 12 D C -1.395 175.126 176.300 0.368 0.000 1.195 12 D CA -0.527 53.717 54.000 0.407 0.000 0.721 12 D CB -0.420 40.466 40.800 0.143 0.000 1.276 12 D HN 0.236 nan 8.370 nan 0.000 0.452 13 N N -1.314 117.563 118.700 0.295 0.000 2.976 13 N HA 0.388 5.128 4.740 0.000 0.000 0.255 13 N C -0.358 175.199 175.510 0.078 0.000 1.312 13 N CA -0.586 52.571 53.050 0.178 0.000 0.897 13 N CB 0.976 39.593 38.487 0.218 0.000 1.184 13 N HN 0.398 nan 8.380 nan 0.000 0.497 14 T N -1.462 113.115 114.554 0.039 0.000 3.040 14 T HA 0.323 4.673 4.350 0.000 0.000 0.250 14 T C 1.420 176.120 174.700 0.000 0.000 1.058 14 T CA 0.300 62.407 62.100 0.013 0.000 0.988 14 T CB 0.183 69.049 68.868 -0.004 0.000 0.993 14 T HN 0.651 nan 8.240 nan 0.000 0.519 15 G N 1.735 110.534 108.800 -0.002 0.000 2.284 15 G HA2 -0.154 3.806 3.960 0.000 0.000 0.230 15 G HA3 -0.154 3.806 3.960 0.000 0.000 0.230 15 G C 0.403 175.283 174.900 -0.032 0.000 1.021 15 G CA -0.218 44.873 45.100 -0.015 0.000 0.619 15 G HN 0.916 nan 8.290 nan 0.000 0.510 16 A N 0.233 123.031 122.820 -0.036 0.000 2.425 16 A HA 0.751 5.071 4.320 0.000 0.000 0.249 16 A C 1.231 178.776 177.584 -0.065 0.000 1.084 16 A CA 0.946 52.952 52.037 -0.051 0.000 0.781 16 A CB 0.376 19.343 19.000 -0.055 0.000 1.019 16 A HN 0.458 nan 8.150 nan 0.000 0.490 17 R N 0.529 120.987 120.500 -0.070 0.000 2.194 17 R HA 0.138 4.478 4.340 0.000 0.000 0.194 17 R C -0.293 175.962 176.300 -0.075 0.000 0.985 17 R CA 0.603 56.656 56.100 -0.078 0.000 1.104 17 R CB 0.285 30.544 30.300 -0.068 0.000 1.092 17 R HN 0.701 nan 8.270 nan 0.000 0.555 18 K N 1.471 121.820 120.400 -0.084 0.000 2.427 18 K HA 0.482 4.802 4.320 0.000 0.000 0.252 18 K C -0.808 175.647 176.600 -0.242 0.000 0.931 18 K CA -0.491 55.724 56.287 -0.121 0.000 0.793 18 K CB 2.793 35.269 32.500 -0.040 0.000 1.211 18 K HN 0.029 nan 8.250 nan 0.000 0.426 19 I N -1.008 119.369 120.570 -0.322 0.000 2.865 19 I HA 0.551 4.721 4.170 0.000 0.000 0.302 19 I C -1.099 174.713 176.117 -0.509 0.000 1.140 19 I CA -1.166 59.914 61.300 -0.367 0.000 1.021 19 I CB 2.306 40.184 38.000 -0.202 0.000 1.233 19 I HN 0.601 nan 8.210 nan 0.000 0.427 20 M N 5.220 124.542 119.600 -0.464 0.000 2.364 20 M HA 0.443 4.923 4.480 0.000 0.000 0.334 20 M C -0.854 175.373 176.300 -0.122 0.000 1.107 20 M CA -0.440 54.673 55.300 -0.311 0.000 0.988 20 M CB 1.664 34.133 32.600 -0.218 0.000 1.673 20 M HN 0.971 nan 8.290 nan 0.000 0.441 21 C N 5.963 125.234 119.300 -0.048 0.000 2.632 21 C HA 0.219 4.679 4.460 0.000 0.000 0.415 21 C C 1.392 176.370 174.990 -0.021 0.000 1.332 21 C CA -0.463 58.536 59.018 -0.031 0.000 1.874 21 C CB -0.469 27.266 27.740 -0.008 0.000 2.596 21 C HN 0.952 nan 8.230 nan 0.000 0.590 22 I N 3.191 123.745 120.570 -0.027 0.000 3.300 22 I HA 0.282 4.452 4.170 0.000 0.000 0.279 22 I C 1.079 177.186 176.117 -0.018 0.000 1.172 22 I CA 0.848 62.136 61.300 -0.020 0.000 1.431 22 I CB -0.712 37.274 38.000 -0.023 0.000 1.240 22 I HN 0.659 nan 8.210 nan 0.000 0.453 23 R N -0.561 119.928 120.500 -0.018 0.000 2.752 23 R HA 0.552 4.892 4.340 0.000 0.000 0.271 23 R C -1.623 174.671 176.300 -0.011 0.000 1.026 23 R CA -0.533 55.558 56.100 -0.015 0.000 0.901 23 R CB 2.069 32.361 30.300 -0.012 0.000 1.243 23 R HN -0.193 nan 8.270 nan 0.000 0.463 24 V N 3.319 123.230 119.914 -0.005 0.000 2.444 24 V HA 0.536 4.656 4.120 0.000 0.000 0.294 24 V C -1.162 174.940 176.094 0.014 0.000 1.022 24 V CA -0.665 61.639 62.300 0.007 0.000 0.850 24 V CB 1.578 33.411 31.823 0.017 0.000 0.992 24 V HN 0.668 nan 8.190 nan 0.000 0.426 25 L N 7.314 128.548 121.223 0.019 0.000 2.356 25 L HA 0.502 4.842 4.340 0.000 0.000 0.282 25 L C 0.484 177.375 176.870 0.035 0.000 1.132 25 L CA 0.087 54.942 54.840 0.024 0.000 0.923 25 L CB -0.188 41.886 42.059 0.025 0.000 1.278 25 L HN 0.832 nan 8.230 nan 0.000 0.436 26 K N 0.893 121.312 120.400 0.031 0.000 1.902 26 K HA 0.454 4.774 4.320 0.000 0.000 0.309 26 K C 0.615 177.231 176.600 0.028 0.000 0.941 26 K CA -0.466 55.842 56.287 0.035 0.000 0.607 26 K CB 0.160 32.686 32.500 0.044 0.000 3.432 26 K HN 0.422 nan 8.250 nan 0.000 1.214 27 G N 0.497 109.314 108.800 0.028 0.000 2.529 27 G HA2 -0.004 3.956 3.960 0.000 0.000 0.277 27 G HA3 -0.004 3.956 3.960 0.000 0.000 0.277 27 G C 0.827 175.737 174.900 0.017 0.000 1.383 27 G CA 0.407 45.521 45.100 0.022 0.000 1.050 27 G HN 0.495 nan 8.290 nan 0.000 0.526 28 S N -1.186 114.522 115.700 0.014 0.000 2.489 28 S HA -0.061 4.409 4.470 0.000 0.000 0.228 28 S C 0.942 175.546 174.600 0.006 0.000 0.995 28 S CA 1.061 59.267 58.200 0.009 0.000 0.934 28 S CB -0.134 63.071 63.200 0.008 0.000 0.771 28 S HN 0.597 nan 8.310 nan 0.000 0.522 29 N N 1.210 119.916 118.700 0.010 0.000 2.451 29 N HA 0.480 5.220 4.740 0.000 0.000 0.271 29 N C -0.421 175.095 175.510 0.011 0.000 1.410 29 N CA 0.018 53.071 53.050 0.005 0.000 0.884 29 N CB 0.380 38.872 38.487 0.007 0.000 1.332 29 N HN 0.388 nan 8.380 nan 0.000 0.498 30 A N 0.889 123.720 122.820 0.018 0.000 2.553 30 A HA 0.006 4.326 4.320 0.000 0.000 0.258 30 A C 1.142 178.733 177.584 0.010 0.000 1.069 30 A CA 0.242 52.300 52.037 0.036 0.000 0.767 30 A CB 0.275 19.298 19.000 0.038 0.000 0.997 30 A HN 0.338 nan 8.150 nan 0.000 0.512 31 K N 1.030 121.454 120.400 0.040 0.000 2.211 31 K HA 0.068 4.388 4.320 0.000 0.000 0.201 31 K C -0.869 175.538 176.600 -0.322 0.000 1.052 31 K CA 1.034 57.233 56.287 -0.147 0.000 0.973 31 K CB 0.140 32.578 32.500 -0.103 0.000 0.766 31 K HN 0.797 nan 8.250 nan 0.000 0.466 32 Y N -0.584 119.725 120.300 0.015 0.000 2.479 32 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 32 Y C -0.627 175.283 175.900 0.017 0.000 1.055 32 Y CA -1.789 56.320 58.100 0.016 0.000 1.023 32 Y CB 1.322 39.792 38.460 0.018 0.000 1.287 32 Y HN -0.160 nan 8.280 nan 0.000 0.447 33 A N 1.359 124.281 122.820 0.170 0.000 2.312 33 A HA 0.822 5.142 4.320 0.000 0.000 0.328 33 A C -0.021 177.620 177.584 0.094 0.000 1.158 33 A CA -0.330 51.769 52.037 0.103 0.000 0.821 33 A CB 1.409 20.444 19.000 0.059 0.000 1.170 33 A HN 0.753 nan 8.150 nan 0.000 0.490 34 T N 0.178 114.774 114.554 0.070 0.000 2.858 34 T HA 0.513 4.863 4.350 0.000 0.000 0.285 34 T C -0.173 174.553 174.700 0.043 0.000 1.052 34 T CA -0.372 61.761 62.100 0.055 0.000 1.009 34 T CB 0.741 69.639 68.868 0.050 0.000 1.241 34 T HN 0.805 nan 8.240 nan 0.000 0.542 35 V N 1.640 121.576 119.914 0.038 0.000 2.975 35 V HA 0.292 4.412 4.120 0.000 0.000 0.300 35 V C 1.962 178.093 176.094 0.062 0.000 1.186 35 V CA 1.412 63.728 62.300 0.027 0.000 1.311 35 V CB -0.010 31.836 31.823 0.039 0.000 0.917 35 V HN 1.463 nan 8.190 nan 0.000 0.512 36 G N 2.372 111.214 108.800 0.069 0.000 2.179 36 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 36 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 36 G C -0.137 174.893 174.900 0.216 0.000 1.010 36 G CA 0.324 45.549 45.100 0.207 0.000 0.736 36 G HN 0.770 nan 8.290 nan 0.000 0.513 37 D N -0.343 120.107 120.400 0.084 0.000 2.350 37 D HA 0.517 5.157 4.640 0.000 0.000 0.245 37 D C 0.767 177.080 176.300 0.021 0.000 1.036 37 D CA -0.135 53.913 54.000 0.080 0.000 0.848 37 D CB 2.275 43.112 40.800 0.061 0.000 1.307 37 D HN 0.368 nan 8.370 nan 0.000 0.469 38 V N 0.327 120.271 119.914 0.050 0.000 2.649 38 V HA 0.631 4.751 4.120 0.000 0.000 0.292 38 V C 0.485 176.579 176.094 0.000 0.000 1.055 38 V CA -0.514 61.793 62.300 0.012 0.000 1.023 38 V CB 0.643 32.498 31.823 0.054 0.000 0.992 38 V HN 0.480 nan 8.190 nan 0.000 0.480 39 I N 0.573 121.129 120.570 -0.023 0.000 2.841 39 I HA 0.696 4.866 4.170 0.000 0.000 0.298 39 I C -0.902 175.198 176.117 -0.029 0.000 1.304 39 I CA -1.101 60.186 61.300 -0.021 0.000 1.019 39 I CB 2.192 40.177 38.000 -0.026 0.000 1.282 39 I HN 0.338 nan 8.210 nan 0.000 0.432 40 V N 4.016 123.916 119.914 -0.023 0.000 2.432 40 V HA 0.801 4.921 4.120 0.000 0.000 0.275 40 V C 0.580 176.652 176.094 -0.036 0.000 1.043 40 V CA 0.103 62.387 62.300 -0.027 0.000 0.925 40 V CB 0.844 32.655 31.823 -0.019 0.000 0.985 40 V HN 0.948 nan 8.190 nan 0.000 0.466 41 A N 3.816 126.607 122.820 -0.047 0.000 2.469 41 A HA 0.822 5.142 4.320 0.000 0.000 0.299 41 A C -0.326 177.217 177.584 -0.067 0.000 1.098 41 A CA -0.574 51.426 52.037 -0.063 0.000 0.737 41 A CB 2.064 21.014 19.000 -0.083 0.000 1.312 41 A HN 0.768 nan 8.150 nan 0.000 0.414 42 S N 1.143 116.794 115.700 -0.081 0.000 2.438 42 S HA 0.498 4.968 4.470 0.000 0.000 0.316 42 S C -0.169 174.363 174.600 -0.114 0.000 1.084 42 S CA -0.509 57.645 58.200 -0.077 0.000 1.107 42 S CB 0.065 63.231 63.200 -0.058 0.000 0.981 42 S HN 0.943 nan 8.310 nan 0.000 0.466 43 V N 6.238 126.095 119.914 -0.095 0.000 2.788 43 V HA 0.139 4.259 4.120 0.000 0.000 0.307 43 V C 1.091 177.116 176.094 -0.116 0.000 1.069 43 V CA 0.386 62.620 62.300 -0.110 0.000 1.173 43 V CB 0.559 32.337 31.823 -0.075 0.000 0.925 43 V HN 0.870 nan 8.190 nan 0.000 0.492 44 K N 2.342 122.649 120.400 -0.155 0.000 2.450 44 K HA 0.273 4.593 4.320 0.000 0.000 0.206 44 K C 0.359 176.929 176.600 -0.051 0.000 1.148 44 K CA 0.176 56.394 56.287 -0.116 0.000 1.014 44 K CB 1.050 33.408 32.500 -0.236 0.000 0.966 44 K HN 0.821 nan 8.250 nan 0.000 0.566 45 E N 0.712 120.874 120.200 -0.063 0.000 2.683 45 E HA 0.277 4.627 4.350 0.000 0.000 0.389 45 E C -1.614 174.963 176.600 -0.038 0.000 1.040 45 E CA -0.109 56.274 56.400 -0.029 0.000 0.739 45 E CB 0.657 30.359 29.700 0.003 0.000 1.597 45 E HN 0.109 nan 8.360 nan 0.000 0.381 46 A N 2.879 125.678 122.820 -0.036 0.000 2.252 46 A HA 0.669 4.989 4.320 0.000 0.000 0.305 46 A C -0.345 177.222 177.584 -0.028 0.000 1.097 46 A CA -0.619 51.396 52.037 -0.036 0.000 0.849 46 A CB 0.754 19.734 19.000 -0.033 0.000 1.142 46 A HN 0.519 nan 8.150 nan 0.000 0.499 47 I N 1.214 121.766 120.570 -0.030 0.000 2.396 47 I HA 0.419 4.589 4.170 0.000 0.000 0.292 47 I C -1.464 174.643 176.117 -0.017 0.000 0.999 47 I CA -1.331 59.955 61.300 -0.025 0.000 1.310 47 I CB 0.531 38.512 38.000 -0.031 0.000 1.404 47 I HN 0.611 nan 8.210 nan 0.000 0.496 48 P HA -0.280 nan 4.420 nan 0.000 0.260 48 P C -0.926 176.369 177.300 -0.008 0.000 0.829 48 P CA 1.666 64.760 63.100 -0.009 0.000 1.087 48 P CB -0.225 31.471 31.700 -0.007 0.000 0.816 49 R N 0.793 121.290 120.500 -0.006 0.000 2.428 49 R HA 0.739 5.079 4.340 0.000 0.000 0.294 49 R C 0.275 176.573 176.300 -0.004 0.000 1.000 49 R CA -0.103 55.994 56.100 -0.005 0.000 0.960 49 R CB 1.005 31.303 30.300 -0.002 0.000 1.076 49 R HN 0.616 nan 8.270 nan 0.000 0.475 50 G N -0.554 108.243 108.800 -0.004 0.000 2.506 50 G HA2 0.386 4.346 3.960 0.000 0.000 0.292 50 G HA3 0.386 4.346 3.960 0.000 0.000 0.292 50 G C -0.054 174.843 174.900 -0.004 0.000 1.425 50 G CA -0.341 44.758 45.100 -0.002 0.000 0.788 50 G HN 0.480 nan 8.290 nan 0.000 0.490 51 A N -1.100 121.718 122.820 -0.002 0.000 2.139 51 A HA 0.354 4.674 4.320 0.000 0.000 0.221 51 A C 0.945 178.524 177.584 -0.009 0.000 1.159 51 A CA 1.763 53.798 52.037 -0.004 0.000 0.662 51 A CB -0.330 18.669 19.000 -0.002 0.000 0.796 51 A HN 1.192 nan 8.150 nan 0.000 0.463 52 V N -0.835 119.071 119.914 -0.012 0.000 2.914 52 V HA 0.502 4.622 4.120 0.000 0.000 0.314 52 V C -0.354 175.729 176.094 -0.019 0.000 1.084 52 V CA -0.855 61.434 62.300 -0.018 0.000 0.963 52 V CB 2.055 33.863 31.823 -0.025 0.000 1.025 52 V HN 0.413 nan 8.190 nan 0.000 0.432 53 K N 1.263 121.650 120.400 -0.021 0.000 2.512 53 K HA 0.524 4.844 4.320 0.000 0.000 0.263 53 K C -0.795 175.790 176.600 -0.025 0.000 0.966 53 K CA -0.947 55.328 56.287 -0.020 0.000 0.851 53 K CB 2.502 34.993 32.500 -0.015 0.000 1.395 53 K HN 0.695 nan 8.250 nan 0.000 0.440 54 E N -0.131 120.055 120.200 -0.024 0.000 2.461 54 E HA -0.033 4.317 4.350 0.000 0.000 0.263 54 E C 0.913 177.499 176.600 -0.024 0.000 1.143 54 E CA 1.139 57.523 56.400 -0.027 0.000 0.994 54 E CB 0.093 29.781 29.700 -0.019 0.000 0.973 54 E HN 0.845 nan 8.360 nan 0.000 0.457 55 G N 1.308 110.092 108.800 -0.027 0.000 2.302 55 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 55 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 55 G C -0.030 174.856 174.900 -0.025 0.000 0.995 55 G CA 0.438 45.525 45.100 -0.022 0.000 0.622 55 G HN 0.594 nan 8.290 nan 0.000 0.538 56 D N 1.050 121.433 120.400 -0.029 0.000 2.363 56 D HA 0.374 5.014 4.640 0.000 0.000 0.263 56 D C 0.674 176.953 176.300 -0.034 0.000 1.258 56 D CA 0.102 54.085 54.000 -0.028 0.000 0.907 56 D CB 1.248 42.031 40.800 -0.028 0.000 1.107 56 D HN 0.124 nan 8.370 nan 0.000 0.495 57 V N 4.640 124.537 119.914 -0.029 0.000 2.439 57 V HA 0.128 4.248 4.120 0.000 0.000 0.271 57 V C 0.848 176.923 176.094 -0.032 0.000 1.040 57 V CA -0.131 62.150 62.300 -0.031 0.000 1.002 57 V CB 0.835 32.643 31.823 -0.024 0.000 1.000 57 V HN 0.342 nan 8.190 nan 0.000 0.477 58 V N 3.780 123.670 119.914 -0.040 0.000 3.184 58 V HA 0.773 4.893 4.120 0.000 0.000 0.308 58 V C -0.563 175.507 176.094 -0.040 0.000 1.243 58 V CA -1.110 61.166 62.300 -0.039 0.000 1.058 58 V CB 2.336 34.132 31.823 -0.046 0.000 1.183 58 V HN 0.694 nan 8.190 nan 0.000 0.471 59 K N 0.304 120.679 120.400 -0.041 0.000 2.422 59 K HA 0.900 5.220 4.320 0.000 0.000 0.251 59 K C -0.829 175.733 176.600 -0.063 0.000 0.933 59 K CA -0.219 56.042 56.287 -0.044 0.000 0.798 59 K CB 2.213 34.695 32.500 -0.029 0.000 1.238 59 K HN 1.251 nan 8.250 nan 0.000 0.428 60 A N 1.104 123.877 122.820 -0.078 0.000 2.593 60 A HA 0.682 5.002 4.320 0.000 0.000 0.290 60 A C -1.762 175.733 177.584 -0.149 0.000 1.126 60 A CA -0.698 51.272 52.037 -0.113 0.000 0.695 60 A CB 1.868 20.807 19.000 -0.102 0.000 1.290 60 A HN 0.405 nan 8.150 nan 0.000 0.414 61 V N 1.034 120.811 119.914 -0.228 0.000 2.555 61 V HA 0.584 4.704 4.120 0.000 0.000 0.302 61 V C -0.532 175.430 176.094 -0.220 0.000 1.038 61 V CA -0.520 61.591 62.300 -0.315 0.000 0.887 61 V CB 1.652 33.045 31.823 -0.716 0.000 0.991 61 V HN 0.852 nan 8.190 nan 0.000 0.434 62 V N 7.352 127.179 119.914 -0.145 0.000 2.572 62 V HA 0.153 4.273 4.120 0.000 0.000 0.291 62 V C 1.030 177.049 176.094 -0.125 0.000 1.039 62 V CA 0.799 63.035 62.300 -0.106 0.000 1.055 62 V CB 1.157 32.951 31.823 -0.050 0.000 0.969 62 V HN 0.949 nan 8.190 nan 0.000 0.482 63 V N 2.053 121.874 119.914 -0.155 0.000 3.604 63 V HA 0.493 4.613 4.120 0.000 0.000 0.277 63 V C 0.592 176.489 176.094 -0.328 0.000 1.399 63 V CA 0.088 62.277 62.300 -0.185 0.000 1.034 63 V CB -0.070 31.649 31.823 -0.172 0.000 0.824 63 V HN 0.810 nan 8.190 nan 0.000 0.439 64 R N 0.586 120.865 120.500 -0.368 0.000 2.643 64 R HA 0.688 5.028 4.340 0.000 0.000 0.269 64 R C -0.970 175.194 176.300 -0.227 0.000 1.037 64 R CA 0.325 56.028 56.100 -0.661 0.000 0.894 64 R CB 2.207 31.928 30.300 -0.964 0.000 1.238 64 R HN 0.476 nan 8.270 nan 0.000 0.459 65 T N -1.957 112.593 114.554 -0.008 0.000 2.812 65 T HA 0.398 4.748 4.350 0.000 0.000 0.294 65 T C 0.267 175.079 174.700 0.186 0.000 1.159 65 T CA -0.893 61.263 62.100 0.095 0.000 1.008 65 T CB 2.469 71.389 68.868 0.088 0.000 1.289 65 T HN 0.414 nan 8.240 nan 0.000 0.514 66 K N 0.064 120.536 120.400 0.121 0.000 2.141 66 K HA 0.310 4.630 4.320 0.000 0.000 0.202 66 K C 0.696 177.346 176.600 0.084 0.000 1.045 66 K CA 0.451 56.801 56.287 0.106 0.000 0.971 66 K CB -0.077 32.468 32.500 0.075 0.000 0.795 66 K HN 0.488 nan 8.250 nan 0.000 0.459 67 K N 3.317 123.758 120.400 0.069 0.000 2.294 67 K HA -0.035 4.285 4.320 0.000 0.000 0.288 67 K C -0.872 175.758 176.600 0.050 0.000 1.072 67 K CA -0.052 56.261 56.287 0.044 0.000 0.960 67 K CB -0.212 32.302 32.500 0.024 0.000 1.043 67 K HN 0.169 nan 8.250 nan 0.000 0.455 68 E N 3.698 123.922 120.200 0.040 0.000 2.892 68 E HA -0.185 4.165 4.350 0.000 0.000 0.273 68 E C -0.581 176.041 176.600 0.037 0.000 0.921 68 E CA 0.574 56.995 56.400 0.035 0.000 0.968 68 E CB 0.046 29.750 29.700 0.007 0.000 0.941 68 E HN 0.340 nan 8.360 nan 0.000 0.492 69 I N 2.473 123.076 120.570 0.054 0.000 2.331 69 I HA 0.200 4.370 4.170 0.000 0.000 0.292 69 I C 0.596 176.731 176.117 0.030 0.000 0.998 69 I CA -0.479 60.851 61.300 0.049 0.000 1.267 69 I CB 1.046 39.095 38.000 0.081 0.000 1.386 69 I HN 0.271 nan 8.210 nan 0.000 0.476 70 K N 6.278 126.689 120.400 0.017 0.000 2.258 70 K HA 0.450 4.770 4.320 0.000 0.000 0.284 70 K C -0.319 176.289 176.600 0.014 0.000 1.051 70 K CA -0.791 55.502 56.287 0.010 0.000 0.923 70 K CB 0.834 33.335 32.500 0.002 0.000 1.046 70 K HN 0.341 nan 8.250 nan 0.000 0.474 71 R N 3.076 123.583 120.500 0.012 0.000 2.404 71 R HA 0.136 4.476 4.340 0.000 0.000 0.291 71 R C -1.593 174.712 176.300 0.008 0.000 1.025 71 R CA -2.270 53.838 56.100 0.014 0.000 0.991 71 R CB 0.334 30.641 30.300 0.013 0.000 1.053 71 R HN 0.492 nan 8.270 nan 0.000 0.479 72 P HA -0.180 nan 4.420 nan 0.000 0.218 72 P C 0.441 177.744 177.300 0.004 0.000 1.149 72 P CA 1.317 64.421 63.100 0.006 0.000 0.817 72 P CB 0.141 31.845 31.700 0.006 0.000 0.785 73 D N -0.806 119.597 120.400 0.005 0.000 2.354 73 D HA -0.041 4.599 4.640 0.000 0.000 0.216 73 D C 1.523 177.823 176.300 0.001 0.000 0.970 73 D CA 1.581 55.583 54.000 0.003 0.000 0.905 73 D CB -0.735 40.067 40.800 0.003 0.000 0.903 73 D HN 0.322 nan 8.370 nan 0.000 0.508 74 G N -0.842 107.958 108.800 0.001 0.000 2.253 74 G HA2 -0.227 3.733 3.960 0.000 0.000 0.209 74 G HA3 -0.227 3.733 3.960 0.000 0.000 0.209 74 G C 0.401 175.299 174.900 -0.003 0.000 0.997 74 G CA 0.162 45.261 45.100 -0.002 0.000 0.640 74 G HN 0.851 nan 8.290 nan 0.000 0.496 75 S N -0.002 115.696 115.700 -0.003 0.000 2.687 75 S HA 0.927 5.397 4.470 0.000 0.000 0.283 75 S C 0.104 174.700 174.600 -0.006 0.000 1.170 75 S CA 0.487 58.683 58.200 -0.007 0.000 1.008 75 S CB 2.415 65.609 63.200 -0.009 0.000 1.026 75 S HN 1.963 nan 8.310 nan 0.000 0.541 76 A N 0.695 123.508 122.820 -0.013 0.000 2.469 76 A HA 0.868 5.188 4.320 0.000 0.000 0.299 76 A C -0.967 176.599 177.584 -0.030 0.000 1.098 76 A CA -0.925 51.105 52.037 -0.012 0.000 0.737 76 A CB 1.221 20.214 19.000 -0.011 0.000 1.312 76 A HN 1.182 nan 8.150 nan 0.000 0.414 77 I N 0.529 121.082 120.570 -0.029 0.000 2.827 77 I HA 0.776 4.946 4.170 0.000 0.000 0.298 77 I C -1.128 174.943 176.117 -0.077 0.000 1.235 77 I CA -0.800 60.446 61.300 -0.090 0.000 1.021 77 I CB 1.985 39.923 38.000 -0.103 0.000 1.259 77 I HN 0.999 nan 8.210 nan 0.000 0.427 78 R N 4.598 124.988 120.500 -0.184 0.000 2.668 78 R HA 0.634 4.974 4.340 0.000 0.000 0.272 78 R C -2.283 173.885 176.300 -0.220 0.000 1.019 78 R CA -0.625 55.436 56.100 -0.065 0.000 0.894 78 R CB 1.435 31.736 30.300 0.002 0.000 1.228 78 R HN 0.363 nan 8.270 nan 0.000 0.460 79 F N 0.338 120.296 119.950 0.015 0.000 2.541 79 F HA 0.344 4.871 4.527 0.000 0.000 0.331 79 F C 0.503 176.313 175.800 0.016 0.000 1.057 79 F CA -1.074 56.936 58.000 0.016 0.000 0.975 79 F CB 1.531 40.543 39.000 0.019 0.000 1.246 79 F HN 0.603 nan 8.300 nan 0.000 0.484 80 D N 0.230 120.756 120.400 0.210 0.000 2.332 80 D HA 0.111 4.751 4.640 0.000 0.000 0.244 80 D C -0.620 175.746 176.300 0.110 0.000 1.136 80 D CA 0.721 54.793 54.000 0.120 0.000 0.884 80 D CB -0.519 40.333 40.800 0.086 0.000 0.906 80 D HN 0.523 nan 8.370 nan 0.000 0.520 81 D N -1.818 118.662 120.400 0.133 0.000 2.764 81 D HA 0.081 4.721 4.640 0.000 0.000 0.293 81 D C -1.197 175.136 176.300 0.054 0.000 1.287 81 D CA -0.855 53.192 54.000 0.078 0.000 0.768 81 D CB -0.029 40.803 40.800 0.054 0.000 1.288 81 D HN -0.248 nan 8.370 nan 0.000 0.426 82 N N -0.366 118.349 118.700 0.024 0.000 2.914 82 N HA 0.600 5.340 4.740 0.000 0.000 0.304 82 N C -0.488 174.996 175.510 -0.043 0.000 1.727 82 N CA -0.444 52.602 53.050 -0.006 0.000 0.986 82 N CB 1.383 39.885 38.487 0.024 0.000 1.297 82 N HN 0.667 nan 8.380 nan 0.000 0.490 83 A N 0.564 123.334 122.820 -0.084 0.000 2.425 83 A HA 0.760 5.080 4.320 0.000 0.000 0.242 83 A C 0.398 177.916 177.584 -0.109 0.000 1.077 83 A CA -0.029 51.953 52.037 -0.091 0.000 0.781 83 A CB 0.349 19.290 19.000 -0.099 0.000 1.020 83 A HN 0.455 nan 8.150 nan 0.000 0.494 84 A N 0.398 123.163 122.820 -0.093 0.000 2.552 84 A HA 0.770 5.090 4.320 0.000 0.000 0.288 84 A C -1.204 176.324 177.584 -0.094 0.000 1.193 84 A CA -0.473 51.501 52.037 -0.106 0.000 0.713 84 A CB 1.183 20.123 19.000 -0.100 0.000 1.305 84 A HN 1.414 nan 8.150 nan 0.000 0.424 85 V N 0.900 120.745 119.914 -0.115 0.000 2.623 85 V HA 0.340 4.460 4.120 0.000 0.000 0.304 85 V C -0.930 175.101 176.094 -0.104 0.000 1.054 85 V CA -0.336 61.907 62.300 -0.095 0.000 0.882 85 V CB 1.487 33.247 31.823 -0.104 0.000 1.002 85 V HN 0.714 nan 8.190 nan 0.000 0.424 86 I N 6.244 126.772 120.570 -0.071 0.000 2.752 86 I HA 0.159 4.329 4.170 0.000 0.000 0.287 86 I C 0.074 176.153 176.117 -0.064 0.000 1.188 86 I CA 0.863 62.124 61.300 -0.065 0.000 1.427 86 I CB 0.091 38.063 38.000 -0.046 0.000 1.365 86 I HN 0.267 nan 8.210 nan 0.000 0.585 87 I N 4.832 125.366 120.570 -0.061 0.000 2.934 87 I HA 0.330 4.500 4.170 0.000 0.000 0.306 87 I C -0.128 175.977 176.117 -0.021 0.000 1.110 87 I CA -0.861 60.411 61.300 -0.045 0.000 1.019 87 I CB 1.821 39.779 38.000 -0.069 0.000 1.227 87 I HN 0.694 nan 8.210 nan 0.000 0.434 88 N N 2.391 121.090 118.700 -0.003 0.000 2.448 88 N HA 0.146 4.886 4.740 0.000 0.000 0.274 88 N C -0.076 175.442 175.510 0.012 0.000 1.239 88 N CA -0.374 52.678 53.050 0.003 0.000 0.982 88 N CB 0.395 38.887 38.487 0.008 0.000 1.199 88 N HN 0.355 nan 8.380 nan 0.000 0.576 89 N N -0.958 117.749 118.700 0.011 0.000 2.626 89 N HA -0.048 4.692 4.740 0.000 0.000 0.193 89 N C -0.335 175.191 175.510 0.026 0.000 1.213 89 N CA 0.577 53.637 53.050 0.016 0.000 0.914 89 N CB -0.046 38.448 38.487 0.011 0.000 0.994 89 N HN 0.541 nan 8.380 nan 0.000 0.447 90 Q N 0.206 120.025 119.800 0.032 0.000 2.158 90 Q HA 0.252 4.592 4.340 0.000 0.000 0.306 90 Q C -0.355 175.683 176.000 0.063 0.000 0.878 90 Q CA -0.343 55.483 55.803 0.039 0.000 1.136 90 Q CB 0.726 29.481 28.738 0.028 0.000 1.253 90 Q HN 0.018 nan 8.270 nan 0.000 0.441 91 L N 0.400 121.673 121.223 0.084 0.000 3.991 91 L HA -0.286 4.054 4.340 0.000 0.000 0.437 91 L C -0.372 176.588 176.870 0.151 0.000 1.138 91 L CA 1.598 56.528 54.840 0.151 0.000 0.964 91 L CB -2.250 39.965 42.059 0.260 0.000 1.867 91 L HN 0.522 nan 8.230 nan 0.000 1.028 92 E N 1.391 121.639 120.200 0.081 0.000 2.191 92 E HA 0.359 4.709 4.350 0.000 0.000 0.278 92 E C -1.831 174.789 176.600 0.034 0.000 0.972 92 E CA -1.930 54.510 56.400 0.067 0.000 0.804 92 E CB 1.281 31.007 29.700 0.043 0.000 1.110 92 E HN 0.096 nan 8.360 nan 0.000 0.394 93 P HA -0.022 nan 4.420 nan 0.000 0.269 93 P C -0.224 177.077 177.300 0.002 0.000 1.209 93 P CA 0.210 63.310 63.100 -0.000 0.000 0.776 93 P CB 1.097 32.799 31.700 0.003 0.000 0.876 94 R N 1.724 122.220 120.500 -0.006 0.000 2.175 94 R HA 0.125 4.465 4.340 0.000 0.000 0.202 94 R C 1.643 177.945 176.300 0.003 0.000 1.018 94 R CA 0.446 56.545 56.100 -0.002 0.000 1.029 94 R CB -0.328 29.968 30.300 -0.007 0.000 0.959 94 R HN 0.572 nan 8.270 nan 0.000 0.480 95 G N 0.438 109.241 108.800 0.005 0.000 2.590 95 G HA2 0.053 4.013 3.960 0.000 0.000 0.276 95 G HA3 0.053 4.013 3.960 0.000 0.000 0.276 95 G C 0.285 175.191 174.900 0.010 0.000 1.337 95 G CA 0.570 45.681 45.100 0.018 0.000 1.030 95 G HN 0.297 nan 8.290 nan 0.000 0.534 96 T N -3.799 110.761 114.554 0.009 0.000 4.047 96 T HA 0.548 4.898 4.350 0.000 0.000 0.286 96 T C 0.009 174.691 174.700 -0.031 0.000 0.945 96 T CA -0.503 61.593 62.100 -0.007 0.000 1.079 96 T CB 0.112 68.978 68.868 -0.002 0.000 1.094 96 T HN 0.596 nan 8.240 nan 0.000 0.492 97 R N -0.187 120.284 120.500 -0.048 0.000 3.139 97 R HA 0.606 4.946 4.340 0.000 0.000 0.287 97 R C -2.389 173.822 176.300 -0.149 0.000 0.978 97 R CA -0.382 55.631 56.100 -0.146 0.000 0.837 97 R CB 1.311 31.498 30.300 -0.189 0.000 1.330 97 R HN 0.539 nan 8.270 nan 0.000 0.527 98 V N 1.898 121.610 119.914 -0.336 0.000 3.023 98 V HA 0.693 4.813 4.120 0.000 0.000 0.294 98 V C -1.770 174.115 176.094 -0.349 0.000 1.324 98 V CA -0.707 61.493 62.300 -0.167 0.000 0.979 98 V CB 2.177 33.972 31.823 -0.047 0.000 1.093 98 V HN 0.590 nan 8.190 nan 0.000 0.434 99 F N 4.834 124.773 119.950 -0.018 0.000 2.480 99 F HA 0.937 5.464 4.527 0.000 0.000 0.329 99 F C 0.910 176.705 175.800 -0.008 0.000 1.091 99 F CA 0.122 58.117 58.000 -0.008 0.000 0.972 99 F CB 2.004 41.000 39.000 -0.006 0.000 1.150 99 F HN 1.188 nan 8.300 nan 0.000 0.467 100 G N 2.369 111.268 108.800 0.165 0.000 2.796 100 G HA2 -0.092 3.868 3.960 0.000 0.000 0.571 100 G HA3 -0.092 3.868 3.960 0.000 0.000 0.571 100 G C -3.213 171.742 174.900 0.092 0.000 1.370 100 G CA -1.434 43.740 45.100 0.124 0.000 0.856 100 G HN 0.468 nan 8.290 nan 0.000 0.538 101 P HA 0.602 nan 4.420 nan 0.000 0.289 101 P C -0.140 177.191 177.300 0.052 0.000 1.299 101 P CA 0.360 63.564 63.100 0.174 0.000 0.766 101 P CB 0.943 32.880 31.700 0.395 0.000 1.226 102 V N -5.383 114.584 119.914 0.088 0.000 3.023 102 V HA 0.746 4.866 4.120 0.000 0.000 0.294 102 V C -0.734 175.430 176.094 0.117 0.000 1.324 102 V CA -1.564 60.722 62.300 -0.024 0.000 0.979 102 V CB 0.975 32.789 31.823 -0.015 0.000 1.093 102 V HN 0.660 nan 8.190 nan 0.000 0.434 103 A N 3.838 126.717 122.820 0.100 0.000 2.546 103 A HA 0.377 4.697 4.320 0.000 0.000 0.243 103 A C 1.298 178.955 177.584 0.123 0.000 1.063 103 A CA 0.275 52.422 52.037 0.183 0.000 0.757 103 A CB -0.041 19.053 19.000 0.157 0.000 0.991 103 A HN 1.007 nan 8.150 nan 0.000 0.503 104 R N 1.734 122.302 120.500 0.114 0.000 2.241 104 R HA -0.143 4.197 4.340 0.000 0.000 0.224 104 R C 0.563 176.907 176.300 0.074 0.000 1.101 104 R CA 1.548 57.696 56.100 0.081 0.000 0.995 104 R CB -0.131 30.207 30.300 0.063 0.000 0.870 104 R HN 0.808 nan 8.270 nan 0.000 0.463 105 E N 0.967 121.217 120.200 0.083 0.000 2.510 105 E HA -0.090 4.260 4.350 0.000 0.000 0.202 105 E C 1.541 178.197 176.600 0.093 0.000 1.072 105 E CA 0.554 56.999 56.400 0.076 0.000 0.883 105 E CB -0.094 29.653 29.700 0.079 0.000 0.818 105 E HN 0.354 nan 8.360 nan 0.000 0.548 106 L N -0.286 121.007 121.223 0.116 0.000 2.127 106 L HA -0.024 4.316 4.340 0.000 0.000 0.203 106 L C 2.547 179.481 176.870 0.107 0.000 1.080 106 L CA 0.742 55.695 54.840 0.188 0.000 0.768 106 L CB -0.238 41.939 42.059 0.198 0.000 0.924 106 L HN 0.085 nan 8.230 nan 0.000 0.444 107 R N 0.559 121.099 120.500 0.066 0.000 2.096 107 R HA -0.192 4.148 4.340 0.000 0.000 0.240 107 R C 1.858 178.146 176.300 -0.019 0.000 1.139 107 R CA 1.723 57.837 56.100 0.022 0.000 0.952 107 R CB -0.094 30.220 30.300 0.024 0.000 0.854 107 R HN 0.320 nan 8.270 nan 0.000 0.436 108 E N 0.250 120.446 120.200 -0.007 0.000 2.418 108 E HA -0.110 4.240 4.350 0.000 0.000 0.197 108 E C 1.416 177.981 176.600 -0.058 0.000 1.026 108 E CA 0.608 56.994 56.400 -0.024 0.000 0.862 108 E CB 0.131 29.830 29.700 -0.002 0.000 0.799 108 E HN 0.265 nan 8.360 nan 0.000 0.518 109 K N -0.535 119.814 120.400 -0.086 0.000 2.354 109 K HA 0.103 4.423 4.320 0.000 0.000 0.194 109 K C 0.994 177.320 176.600 -0.457 0.000 1.045 109 K CA 0.690 56.868 56.287 -0.181 0.000 1.026 109 K CB 1.166 33.633 32.500 -0.056 0.000 0.866 109 K HN 0.236 nan 8.250 nan 0.000 0.530 110 G N 1.266 109.800 108.800 -0.444 0.000 2.145 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.145 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.145 110 G C -0.168 174.362 174.900 -0.616 0.000 1.017 110 G CA -0.530 44.262 45.100 -0.514 0.000 0.682 110 G HN 0.135 nan 8.290 nan 0.000 0.504 111 F N 1.135 121.085 119.950 -0.001 0.000 2.942 111 F HA 0.481 5.008 4.527 0.000 0.000 0.324 111 F C 1.991 177.789 175.800 -0.004 0.000 1.265 111 F CA -1.078 56.920 58.000 -0.003 0.000 1.255 111 F CB 0.230 39.227 39.000 -0.005 0.000 1.048 111 F HN -0.008 nan 8.300 nan 0.000 0.512 112 M N -0.042 119.603 119.600 0.074 0.000 2.089 112 M HA -0.249 4.231 4.480 0.000 0.000 0.257 112 M C 2.067 178.405 176.300 0.064 0.000 1.071 112 M CA 1.691 57.022 55.300 0.051 0.000 1.096 112 M CB -0.968 31.641 32.600 0.014 0.000 1.330 112 M HN 0.257 nan 8.290 nan 0.000 0.403 113 K N -0.143 120.299 120.400 0.071 0.000 2.362 113 K HA -0.127 4.193 4.320 0.000 0.000 0.202 113 K C 1.747 178.378 176.600 0.052 0.000 1.045 113 K CA 0.986 57.306 56.287 0.056 0.000 0.936 113 K CB -0.273 32.263 32.500 0.061 0.000 0.747 113 K HN 0.454 nan 8.250 nan 0.000 0.467 114 I N -0.882 119.736 120.570 0.080 0.000 3.790 114 I HA -0.107 4.063 4.170 0.000 0.000 0.305 114 I C 1.902 178.045 176.117 0.043 0.000 1.253 114 I CA 0.145 61.475 61.300 0.050 0.000 1.355 114 I CB 0.161 38.191 38.000 0.050 0.000 1.137 114 I HN -0.187 nan 8.210 nan 0.000 0.435 115 V N 1.378 121.332 119.914 0.066 0.000 2.358 115 V HA -0.239 3.881 4.120 0.000 0.000 0.246 115 V C 2.739 178.850 176.094 0.028 0.000 1.047 115 V CA 2.379 64.710 62.300 0.052 0.000 1.035 115 V CB -0.899 30.959 31.823 0.057 0.000 0.658 115 V HN 0.576 nan 8.190 nan 0.000 0.452 116 S N 0.252 115.965 115.700 0.022 0.000 2.345 116 S HA -0.109 4.361 4.470 0.000 0.000 0.219 116 S C 2.056 176.652 174.600 -0.006 0.000 1.031 116 S CA 1.023 59.227 58.200 0.008 0.000 0.984 116 S CB -0.650 62.554 63.200 0.006 0.000 0.874 116 S HN 0.313 nan 8.310 nan 0.000 0.451 117 L N 2.275 123.492 121.223 -0.010 0.000 2.043 117 L HA 0.031 4.371 4.340 0.000 0.000 0.212 117 L C 1.873 178.713 176.870 -0.050 0.000 1.075 117 L CA 1.364 56.184 54.840 -0.034 0.000 0.752 117 L CB -2.263 39.776 42.059 -0.032 0.000 0.891 117 L HN 0.508 nan 8.230 nan 0.000 0.432 118 A N 0.947 123.751 122.820 -0.028 0.000 2.555 118 A HA 0.086 4.406 4.320 0.000 0.000 0.233 118 A C -1.015 176.552 177.584 -0.028 0.000 1.060 118 A CA -0.479 51.542 52.037 -0.026 0.000 0.759 118 A CB -0.377 18.625 19.000 0.003 0.000 0.995 118 A HN 0.201 nan 8.150 nan 0.000 0.506 119 P HA 0.032 nan 4.420 nan 0.000 0.245 119 P C -0.069 177.234 177.300 0.006 0.000 1.212 119 P CA 0.885 63.970 63.100 -0.025 0.000 0.774 119 P CB 0.133 31.812 31.700 -0.035 0.000 0.999 120 E N -1.170 119.043 120.200 0.023 0.000 3.097 120 E HA 0.208 4.558 4.350 0.000 0.000 0.325 120 E C -2.022 174.615 176.600 0.062 0.000 1.093 120 E CA -0.485 55.938 56.400 0.039 0.000 0.893 120 E CB 1.018 30.745 29.700 0.046 0.000 1.209 120 E HN -0.323 nan 8.360 nan 0.000 0.462 121 V N 5.265 125.214 119.914 0.059 0.000 2.483 121 V HA 0.611 4.731 4.120 0.000 0.000 0.295 121 V C 0.191 176.339 176.094 0.089 0.000 1.035 121 V CA -0.338 62.009 62.300 0.079 0.000 0.896 121 V CB 1.190 33.050 31.823 0.062 0.000 0.986 121 V HN 0.572 nan 8.190 nan 0.000 0.447 122 L N 0.000 121.303 121.223 0.133 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.904 54.840 0.107 0.000 0.813 122 L CB 0.000 42.114 42.059 0.091 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502