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 2h3x_1_F DATA FIRST_RESID 2 DATA SEQUENCE AcDVSIEGND SMQFNTKSIV VDKTcKEFTI NLKHTGKLPK AAMGHNVVVS DATA SEQUENCE KKSDESAVAT DGMKAGLNND YVKAGDERVI AHTSVIGGGE TDSVTFDVSK DATA SEQUENCE LKEGEDYAFF CSFPGHWSIM KGTIELGS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.539 177.584 -0.075 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 c N 1.634 120.215 118.600 -0.032 0.000 2.361 3 c HA 0.640 5.210 4.570 0.000 0.000 0.336 3 c C -0.377 173.843 174.090 0.217 0.000 1.406 3 c CA -0.370 55.966 56.329 0.012 0.000 1.763 3 c CB -2.100 40.408 42.510 -0.004 0.000 2.761 3 c HN 0.514 nan 8.230 nan 0.000 0.566 4 D N -0.381 120.142 120.400 0.204 0.000 2.601 4 D HA 0.735 5.375 4.640 0.000 0.000 0.230 4 D C -1.146 175.276 176.300 0.205 0.000 1.106 4 D CA -0.093 54.017 54.000 0.184 0.000 0.873 4 D CB 2.489 43.328 40.800 0.064 0.000 1.515 4 D HN 0.010 nan 8.370 nan 0.000 0.468 5 V N 0.996 120.962 119.914 0.086 0.000 2.882 5 V HA 0.400 4.520 4.120 0.000 0.000 0.295 5 V C -1.253 174.798 176.094 -0.072 0.000 1.273 5 V CA -0.484 61.829 62.300 0.022 0.000 0.949 5 V CB 2.279 34.141 31.823 0.065 0.000 1.071 5 V HN 0.573 nan 8.190 nan 0.000 0.432 6 S N 5.835 121.497 115.700 -0.063 0.000 2.640 6 S HA 0.636 5.106 4.470 0.000 0.000 0.320 6 S C -0.578 173.968 174.600 -0.090 0.000 1.097 6 S CA -0.267 57.891 58.200 -0.070 0.000 1.092 6 S CB 1.268 64.448 63.200 -0.033 0.000 0.988 6 S HN 0.643 nan 8.310 nan 0.000 0.470 7 I N 2.968 123.456 120.570 -0.136 0.000 2.412 7 I HA 0.438 4.608 4.170 0.000 0.000 0.296 7 I C -0.343 175.732 176.117 -0.071 0.000 0.987 7 I CA -0.507 60.690 61.300 -0.172 0.000 1.180 7 I CB 1.136 38.899 38.000 -0.395 0.000 1.340 7 I HN 0.545 nan 8.210 nan 0.000 0.455 8 E N 4.398 124.597 120.200 -0.001 0.000 2.227 8 E HA 0.671 5.021 4.350 0.000 0.000 0.268 8 E C -0.599 176.088 176.600 0.145 0.000 0.990 8 E CA -0.920 55.517 56.400 0.062 0.000 0.856 8 E CB 1.911 31.636 29.700 0.043 0.000 1.159 8 E HN 0.749 nan 8.360 nan 0.000 0.401 9 G N 1.372 110.184 108.800 0.020 0.000 2.719 9 G HA2 0.396 4.356 3.960 0.000 0.000 0.298 9 G HA3 0.396 4.356 3.960 0.000 0.000 0.298 9 G C -1.115 173.592 174.900 -0.322 0.000 1.433 9 G CA -0.731 44.222 45.100 -0.244 0.000 1.034 9 G HN 0.506 nan 8.290 nan 0.000 0.517 10 N N 0.180 118.719 118.700 -0.269 0.000 2.592 10 N HA 0.370 5.110 4.740 0.000 0.000 0.292 10 N C 0.149 175.659 175.510 -0.000 0.000 1.260 10 N CA -1.023 51.959 53.050 -0.112 0.000 0.910 10 N CB 1.241 39.700 38.487 -0.048 0.000 1.257 10 N HN 0.165 nan 8.380 nan 0.000 0.569 11 D N -0.872 119.569 120.400 0.068 0.000 2.350 11 D HA -0.034 4.606 4.640 0.000 0.000 0.216 11 D C 0.250 176.551 176.300 0.001 0.000 0.968 11 D CA 0.882 54.930 54.000 0.080 0.000 0.894 11 D CB -0.162 40.686 40.800 0.079 0.000 0.909 11 D HN 0.496 nan 8.370 nan 0.000 0.520 12 S N 0.169 115.850 115.700 -0.032 0.000 2.605 12 S HA 0.096 4.566 4.470 0.000 0.000 0.217 12 S C 1.062 175.584 174.600 -0.130 0.000 0.958 12 S CA -0.184 57.975 58.200 -0.068 0.000 0.919 12 S CB -0.018 63.149 63.200 -0.055 0.000 0.780 12 S HN 0.269 nan 8.310 nan 0.000 0.507 13 M N 1.153 120.656 119.600 -0.161 0.000 2.353 13 M HA -0.235 4.245 4.480 0.000 0.000 0.202 13 M C -1.041 175.049 176.300 -0.350 0.000 0.434 13 M CA 0.665 55.786 55.300 -0.299 0.000 0.477 13 M CB -1.225 31.149 32.600 -0.377 0.000 1.592 13 M HN 0.316 nan 8.290 nan 0.000 0.895 14 Q N -0.044 119.543 119.800 -0.356 0.000 2.421 14 Q HA 0.653 4.993 4.340 0.000 0.000 0.280 14 Q C -1.194 174.667 176.000 -0.232 0.000 1.085 14 Q CA -0.748 54.894 55.803 -0.268 0.000 0.807 14 Q CB 2.036 30.703 28.738 -0.118 0.000 1.405 14 Q HN 0.433 nan 8.270 nan 0.000 0.419 15 F N 1.255 121.151 119.950 -0.090 0.000 2.422 15 F HA 0.241 4.768 4.527 0.000 0.000 0.333 15 F C 1.174 176.975 175.800 0.003 0.000 1.095 15 F CA -0.762 57.220 58.000 -0.031 0.000 1.038 15 F CB 1.228 40.293 39.000 0.109 0.000 1.156 15 F HN 0.687 nan 8.300 nan 0.000 0.483 16 N N 0.398 119.225 118.700 0.211 0.000 2.362 16 N HA 0.073 4.813 4.740 0.000 0.000 0.211 16 N C -0.980 174.591 175.510 0.102 0.000 1.170 16 N CA 0.047 53.163 53.050 0.110 0.000 0.828 16 N CB 0.201 38.724 38.487 0.060 0.000 1.034 16 N HN 0.373 nan 8.380 nan 0.000 0.475 17 T N 0.266 114.919 114.554 0.165 0.000 3.435 17 T HA 0.139 4.489 4.350 0.000 0.000 0.344 17 T C -0.217 174.692 174.700 0.349 0.000 1.211 17 T CA -0.952 61.248 62.100 0.165 0.000 1.104 17 T CB 1.754 70.644 68.868 0.037 0.000 1.196 17 T HN 0.314 nan 8.240 nan 0.000 0.471 18 K N 0.347 120.926 120.400 0.298 0.000 2.455 18 K HA 0.540 4.860 4.320 0.000 0.000 0.206 18 K C 0.129 176.937 176.600 0.347 0.000 1.027 18 K CA -0.557 55.912 56.287 0.304 0.000 1.113 18 K CB 0.496 33.084 32.500 0.146 0.000 0.850 18 K HN 0.464 nan 8.250 nan 0.000 0.503 19 S N 0.358 116.314 115.700 0.426 0.000 2.586 19 S HA 0.434 4.904 4.470 0.000 0.000 0.296 19 S C -1.142 173.582 174.600 0.207 0.000 1.120 19 S CA -0.940 57.482 58.200 0.369 0.000 0.927 19 S CB 0.559 63.883 63.200 0.206 0.000 1.114 19 S HN 0.229 nan 8.310 nan 0.000 0.453 20 I N 3.117 123.788 120.570 0.168 0.000 2.498 20 I HA 0.556 4.726 4.170 0.000 0.000 0.290 20 I C -0.764 175.414 176.117 0.102 0.000 1.032 20 I CA -1.152 60.176 61.300 0.047 0.000 1.073 20 I CB 2.245 40.182 38.000 -0.104 0.000 1.251 20 I HN 0.539 nan 8.210 nan 0.000 0.426 21 V N 6.203 126.147 119.914 0.051 0.000 2.483 21 V HA 0.417 4.537 4.120 0.000 0.000 0.295 21 V C -0.171 175.850 176.094 -0.122 0.000 1.035 21 V CA -0.757 61.546 62.300 0.005 0.000 0.896 21 V CB 2.057 33.878 31.823 -0.003 0.000 0.986 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 V N 0.851 120.649 119.914 -0.192 0.000 2.384 22 V HA 0.589 4.709 4.120 0.000 0.000 0.287 22 V C -0.280 175.639 176.094 -0.292 0.000 1.020 22 V CA -0.613 61.403 62.300 -0.473 0.000 0.850 22 V CB 1.489 32.969 31.823 -0.572 0.000 0.987 22 V HN 0.799 nan 8.190 nan 0.000 0.436 23 D N 4.091 124.313 120.400 -0.298 0.000 2.414 23 D HA 0.176 4.816 4.640 0.000 0.000 0.242 23 D C 1.115 177.318 176.300 -0.162 0.000 1.129 23 D CA 0.186 54.078 54.000 -0.181 0.000 0.885 23 D CB 1.595 42.301 40.800 -0.157 0.000 1.198 23 D HN 0.718 nan 8.370 nan 0.000 0.437 24 K N 0.745 121.084 120.400 -0.102 0.000 2.209 24 K HA -0.119 4.201 4.320 0.000 0.000 0.204 24 K C 1.883 178.435 176.600 -0.080 0.000 1.048 24 K CA 1.381 57.621 56.287 -0.078 0.000 0.940 24 K CB -0.104 32.368 32.500 -0.047 0.000 0.729 24 K HN 0.597 nan 8.250 nan 0.000 0.451 25 T N -0.859 113.645 114.554 -0.082 0.000 2.881 25 T HA -0.111 4.239 4.350 0.000 0.000 0.270 25 T C 1.237 175.885 174.700 -0.087 0.000 1.068 25 T CA 0.461 62.518 62.100 -0.072 0.000 1.131 25 T CB -0.733 68.095 68.868 -0.066 0.000 0.871 25 T HN 0.080 nan 8.240 nan 0.000 0.479 26 c N 3.015 121.539 118.600 -0.127 0.000 2.633 26 c HA 0.329 4.899 4.570 0.000 0.000 0.415 26 c C 1.913 175.930 174.090 -0.123 0.000 1.393 26 c CA -0.510 55.731 56.329 -0.147 0.000 1.700 26 c CB 0.160 42.519 42.510 -0.251 0.000 2.541 26 c HN 0.747 nan 8.230 nan 0.000 0.603 27 K N 3.596 123.939 120.400 -0.096 0.000 2.005 27 K HA -0.014 4.306 4.320 0.000 0.000 0.214 27 K C 0.734 177.272 176.600 -0.102 0.000 1.030 27 K CA 1.062 57.302 56.287 -0.079 0.000 0.955 27 K CB -0.005 32.460 32.500 -0.057 0.000 0.767 27 K HN 0.878 nan 8.250 nan 0.000 0.446 28 E N -0.619 119.521 120.200 -0.101 0.000 2.222 28 E HA 0.220 4.570 4.350 0.000 0.000 0.267 28 E C -1.190 175.330 176.600 -0.133 0.000 0.963 28 E CA -0.929 55.384 56.400 -0.144 0.000 0.837 28 E CB 1.432 31.072 29.700 -0.101 0.000 1.183 28 E HN 0.282 nan 8.360 nan 0.000 0.403 29 F N 1.075 120.694 119.950 -0.550 0.000 2.507 29 F HA 0.360 4.887 4.527 0.000 0.000 0.325 29 F C -0.984 174.582 175.800 -0.391 0.000 1.116 29 F CA -0.782 56.896 58.000 -0.537 0.000 0.930 29 F CB 2.195 40.708 39.000 -0.812 0.000 1.146 29 F HN 0.398 nan 8.300 nan 0.000 0.447 30 T N 7.289 121.734 114.554 -0.182 0.000 2.771 30 T HA 0.414 4.764 4.350 0.000 0.000 0.281 30 T C -0.745 173.634 174.700 -0.535 0.000 0.982 30 T CA -0.388 61.534 62.100 -0.298 0.000 0.978 30 T CB 1.305 70.108 68.868 -0.109 0.000 0.930 30 T HN 0.532 nan 8.240 nan 0.000 0.447 31 I N 4.453 124.741 120.570 -0.469 0.000 2.411 31 I HA 0.360 4.530 4.170 0.000 0.000 0.284 31 I C -0.834 175.148 176.117 -0.225 0.000 1.012 31 I CA -0.788 60.251 61.300 -0.435 0.000 1.119 31 I CB 0.682 38.386 38.000 -0.494 0.000 1.261 31 I HN 0.488 nan 8.210 nan 0.000 0.448 32 N N 7.709 126.309 118.700 -0.167 0.000 2.479 32 N HA 0.391 5.131 4.740 0.000 0.000 0.285 32 N C -1.087 174.373 175.510 -0.083 0.000 1.075 32 N CA -0.499 52.494 53.050 -0.095 0.000 0.967 32 N CB 2.473 40.923 38.487 -0.062 0.000 1.137 32 N HN 0.402 nan 8.380 nan 0.000 0.472 33 L N 1.318 122.523 121.223 -0.031 0.000 2.362 33 L HA 0.451 4.791 4.340 0.000 0.000 0.275 33 L C -0.679 176.230 176.870 0.064 0.000 0.998 33 L CA -0.356 54.490 54.840 0.009 0.000 0.820 33 L CB 1.063 43.155 42.059 0.055 0.000 1.270 33 L HN 0.336 nan 8.230 nan 0.000 0.415 34 K N 3.427 123.873 120.400 0.076 0.000 2.292 34 K HA 0.350 4.670 4.320 0.000 0.000 0.257 34 K C -1.283 175.417 176.600 0.167 0.000 0.940 34 K CA -0.850 55.502 56.287 0.109 0.000 0.811 34 K CB 1.501 34.044 32.500 0.072 0.000 1.120 34 K HN 0.562 nan 8.250 nan 0.000 0.428 35 H N 3.150 122.290 119.070 0.116 0.000 2.724 35 H HA 0.069 4.625 4.556 0.000 0.000 0.278 35 H C 0.498 175.887 175.328 0.101 0.000 1.159 35 H CA -0.045 56.095 56.048 0.153 0.000 1.254 35 H CB 0.503 30.358 29.762 0.155 0.000 1.412 35 H HN 0.733 nan 8.280 nan 0.000 0.488 36 T N 0.527 115.208 114.554 0.211 0.000 3.035 36 T HA 0.065 4.415 4.350 0.000 0.000 0.268 36 T C 1.372 176.202 174.700 0.217 0.000 1.109 36 T CA 0.269 62.471 62.100 0.171 0.000 1.119 36 T CB 0.122 69.039 68.868 0.082 0.000 0.900 36 T HN 0.498 nan 8.240 nan 0.000 0.503 37 G N 1.449 110.471 108.800 0.369 0.000 2.525 37 G HA2 0.378 4.338 3.960 0.000 0.000 0.276 37 G HA3 0.378 4.338 3.960 0.000 0.000 0.276 37 G C 0.365 175.392 174.900 0.211 0.000 1.388 37 G CA -0.100 45.187 45.100 0.311 0.000 1.050 37 G HN 0.546 nan 8.290 nan 0.000 0.520 38 K N -1.664 118.799 120.400 0.106 0.000 2.553 38 K HA 0.294 4.614 4.320 0.000 0.000 0.205 38 K C -0.142 176.433 176.600 -0.041 0.000 1.168 38 K CA -0.341 55.950 56.287 0.006 0.000 1.043 38 K CB 0.034 32.546 32.500 0.020 0.000 0.967 38 K HN 0.266 nan 8.250 nan 0.000 0.585 39 L N 4.020 125.220 121.223 -0.038 0.000 2.349 39 L HA 0.377 4.717 4.340 0.000 0.000 0.275 39 L C -1.937 174.847 176.870 -0.143 0.000 1.115 39 L CA -2.248 52.558 54.840 -0.056 0.000 0.820 39 L CB 0.577 42.628 42.059 -0.014 0.000 1.135 39 L HN 0.132 nan 8.230 nan 0.000 0.445 40 P HA -0.024 nan 4.420 nan 0.000 0.268 40 P C -0.160 177.087 177.300 -0.089 0.000 1.208 40 P CA -0.343 62.706 63.100 -0.086 0.000 0.777 40 P CB 0.553 32.237 31.700 -0.027 0.000 0.875 41 K N 1.658 122.017 120.400 -0.068 0.000 2.152 41 K HA -0.156 4.164 4.320 0.000 0.000 0.206 41 K C 1.758 178.447 176.600 0.148 0.000 1.048 41 K CA 1.721 58.008 56.287 -0.001 0.000 0.933 41 K CB -1.001 31.540 32.500 0.068 0.000 0.721 41 K HN 0.310 nan 8.250 nan 0.000 0.447 42 A N 0.813 123.715 122.820 0.136 0.000 2.125 42 A HA 0.059 4.379 4.320 0.000 0.000 0.219 42 A C 2.209 179.942 177.584 0.249 0.000 1.156 42 A CA 1.555 53.713 52.037 0.201 0.000 0.671 42 A CB -0.445 18.620 19.000 0.109 0.000 0.794 42 A HN 0.564 nan 8.150 nan 0.000 0.459 43 A N -3.093 119.812 122.820 0.141 0.000 2.074 43 A HA 0.537 4.857 4.320 0.000 0.000 0.200 43 A C 1.158 178.738 177.584 -0.007 0.000 1.335 43 A CA 1.122 53.227 52.037 0.114 0.000 0.922 43 A CB 0.302 19.334 19.000 0.053 0.000 0.972 43 A HN 0.565 nan 8.150 nan 0.000 0.475 44 M N 0.048 119.519 119.600 -0.214 0.000 3.615 44 M HA 0.356 4.837 4.480 0.000 0.000 0.484 44 M C 0.366 176.227 176.300 -0.732 0.000 1.686 44 M CA -0.236 54.815 55.300 -0.414 0.000 0.713 44 M CB 0.291 32.801 32.600 -0.151 0.000 1.471 44 M HN 0.208 nan 8.290 nan 0.000 0.538 45 G N 0.573 108.834 108.800 -0.897 0.000 2.554 45 G HA2 0.356 4.316 3.960 0.000 0.000 0.238 45 G HA3 0.356 4.316 3.960 0.000 0.000 0.238 45 G C -0.738 173.805 174.900 -0.597 0.000 1.259 45 G CA -0.004 44.800 45.100 -0.493 0.000 0.843 45 G HN 0.604 nan 8.290 nan 0.000 0.582 46 H N 0.201 119.370 119.070 0.165 0.000 2.865 46 H HA 0.493 5.049 4.556 0.000 0.000 0.372 46 H C -0.066 175.442 175.328 0.299 0.000 1.173 46 H CA -0.706 55.469 56.048 0.212 0.000 1.147 46 H CB 2.495 32.344 29.762 0.145 0.000 1.805 46 H HN 0.721 nan 8.280 nan 0.000 0.553 47 N N -0.616 118.375 118.700 0.485 0.000 2.934 47 N HA 0.369 5.109 4.740 0.000 0.000 0.253 47 N C -1.868 173.880 175.510 0.396 0.000 1.466 47 N CA -0.690 52.586 53.050 0.377 0.000 0.858 47 N CB 1.301 39.980 38.487 0.319 0.000 1.459 47 N HN 0.214 nan 8.380 nan 0.000 0.532 48 V N 0.135 120.196 119.914 0.245 0.000 2.588 48 V HA 0.652 4.772 4.120 0.000 0.000 0.304 48 V C -0.791 175.307 176.094 0.007 0.000 1.042 48 V CA -0.723 61.673 62.300 0.160 0.000 0.877 48 V CB 1.612 33.446 31.823 0.018 0.000 0.996 48 V HN 0.583 nan 8.190 nan 0.000 0.425 49 V N 5.177 124.969 119.914 -0.204 0.000 2.483 49 V HA 0.482 4.602 4.120 0.000 0.000 0.297 49 V C -0.305 175.481 176.094 -0.515 0.000 1.027 49 V CA -0.662 61.397 62.300 -0.401 0.000 0.855 49 V CB 2.085 33.523 31.823 -0.642 0.000 0.995 49 V HN 0.604 nan 8.190 nan 0.000 0.424 50 V N 3.883 123.625 119.914 -0.286 0.000 2.439 50 V HA 0.817 4.937 4.120 0.000 0.000 0.282 50 V C 0.229 176.269 176.094 -0.089 0.000 1.039 50 V CA 0.161 62.352 62.300 -0.182 0.000 0.913 50 V CB 1.507 33.131 31.823 -0.333 0.000 0.983 50 V HN 0.991 nan 8.190 nan 0.000 0.460 51 S N 3.902 119.669 115.700 0.112 0.000 2.636 51 S HA 0.432 4.902 4.470 0.000 0.000 0.268 51 S C -1.087 173.728 174.600 0.358 0.000 1.159 51 S CA -0.941 57.391 58.200 0.220 0.000 0.815 51 S CB 1.568 64.927 63.200 0.265 0.000 1.130 51 S HN 0.653 nan 8.310 nan 0.000 0.471 52 K N 1.939 122.525 120.400 0.310 0.000 2.451 52 K HA 0.092 4.412 4.320 0.000 0.000 0.280 52 K C 1.195 177.857 176.600 0.103 0.000 1.020 52 K CA -0.150 56.248 56.287 0.184 0.000 1.008 52 K CB 0.526 33.090 32.500 0.105 0.000 0.917 52 K HN 0.602 nan 8.250 nan 0.000 0.478 53 K N 1.362 121.771 120.400 0.014 0.000 2.144 53 K HA -0.198 4.122 4.320 0.000 0.000 0.209 53 K C 0.673 177.277 176.600 0.007 0.000 1.047 53 K CA 2.084 58.385 56.287 0.022 0.000 0.927 53 K CB 0.091 32.572 32.500 -0.031 0.000 0.716 53 K HN 0.545 nan 8.250 nan 0.000 0.454 54 S N -0.332 115.360 115.700 -0.012 0.000 2.561 54 S HA 0.070 4.540 4.470 0.000 0.000 0.245 54 S C 0.000 174.590 174.600 -0.017 0.000 1.001 54 S CA -0.378 57.813 58.200 -0.015 0.000 1.002 54 S CB 0.746 63.936 63.200 -0.018 0.000 0.805 54 S HN 0.286 nan 8.310 nan 0.000 0.458 55 D N 1.274 121.670 120.400 -0.006 0.000 2.556 55 D HA 0.087 4.727 4.640 0.000 0.000 0.237 55 D C 1.170 177.461 176.300 -0.014 0.000 1.296 55 D CA -0.035 53.965 54.000 -0.001 0.000 0.807 55 D CB 0.343 41.168 40.800 0.042 0.000 1.084 55 D HN 0.450 nan 8.370 nan 0.000 0.510 56 E N -0.416 119.735 120.200 -0.082 0.000 2.042 56 E HA -0.122 4.228 4.350 0.000 0.000 0.189 56 E C 1.608 177.838 176.600 -0.618 0.000 0.974 56 E CA 0.869 57.089 56.400 -0.299 0.000 0.806 56 E CB 0.007 29.467 29.700 -0.401 0.000 0.769 56 E HN 0.050 nan 8.360 nan 0.000 0.451 57 S N 0.280 115.655 115.700 -0.542 0.000 2.368 57 S HA -0.254 4.216 4.470 0.000 0.000 0.226 57 S C 2.134 176.370 174.600 -0.607 0.000 1.044 57 S CA 1.860 59.580 58.200 -0.800 0.000 1.062 57 S CB -0.564 62.489 63.200 -0.245 0.000 0.931 57 S HN 0.465 nan 8.310 nan 0.000 0.440 58 A N 0.568 123.204 122.820 -0.307 0.000 1.908 58 A HA -0.042 4.278 4.320 0.000 0.000 0.218 58 A C 2.394 179.866 177.584 -0.186 0.000 1.181 58 A CA 1.983 53.904 52.037 -0.194 0.000 0.627 58 A CB -1.071 17.869 19.000 -0.101 0.000 0.818 58 A HN 0.502 nan 8.150 nan 0.000 0.445 59 V N -0.372 119.445 119.914 -0.161 0.000 2.358 59 V HA -0.194 3.926 4.120 0.000 0.000 0.246 59 V C 3.022 179.047 176.094 -0.115 0.000 1.047 59 V CA 1.792 64.056 62.300 -0.060 0.000 1.035 59 V CB -1.135 30.759 31.823 0.118 0.000 0.658 59 V HN 0.620 nan 8.190 nan 0.000 0.452 60 A N -0.090 122.530 122.820 -0.332 0.000 1.933 60 A HA -0.201 4.119 4.320 0.000 0.000 0.218 60 A C 2.393 179.778 177.584 -0.332 0.000 1.175 60 A CA 2.405 54.185 52.037 -0.428 0.000 0.628 60 A CB -0.868 17.410 19.000 -1.204 0.000 0.814 60 A HN 0.509 nan 8.150 nan 0.000 0.444 61 T N 0.055 114.401 114.554 -0.347 0.000 2.777 61 T HA -0.104 4.247 4.350 0.000 0.000 0.266 61 T C 1.433 176.073 174.700 -0.100 0.000 1.040 61 T CA 1.491 63.483 62.100 -0.180 0.000 1.141 61 T CB -0.344 68.433 68.868 -0.153 0.000 0.868 61 T HN 0.413 nan 8.240 nan 0.000 0.444 62 D N 0.740 121.083 120.400 -0.096 0.000 2.224 62 D HA 0.047 4.687 4.640 0.000 0.000 0.205 62 D C 2.326 178.607 176.300 -0.031 0.000 0.965 62 D CA 0.786 54.754 54.000 -0.053 0.000 0.852 62 D CB -0.576 40.196 40.800 -0.047 0.000 0.947 62 D HN 0.469 nan 8.370 nan 0.000 0.494 63 G N 0.700 109.482 108.800 -0.031 0.000 2.403 63 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 63 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 63 G C 1.505 176.471 174.900 0.110 0.000 1.154 63 G CA 0.373 45.485 45.100 0.020 0.000 0.784 63 G HN 0.195 nan 8.290 nan 0.000 0.538 64 M N 0.499 120.128 119.600 0.048 0.000 2.149 64 M HA -0.042 4.438 4.480 0.000 0.000 0.261 64 M C 2.214 178.579 176.300 0.108 0.000 1.064 64 M CA 1.490 56.828 55.300 0.064 0.000 1.102 64 M CB -0.197 32.374 32.600 -0.049 0.000 1.369 64 M HN 0.132 nan 8.290 nan 0.000 0.408 65 K N -0.011 120.411 120.400 0.038 0.000 2.365 65 K HA 0.024 4.344 4.320 0.000 0.000 0.199 65 K C 1.913 178.513 176.600 -0.001 0.000 1.045 65 K CA 0.856 57.152 56.287 0.015 0.000 0.962 65 K CB -0.131 32.366 32.500 -0.005 0.000 0.759 65 K HN 0.411 nan 8.250 nan 0.000 0.469 66 A N 1.737 124.555 122.820 -0.004 0.000 1.930 66 A HA 0.122 4.442 4.320 0.000 0.000 0.217 66 A C 1.082 178.590 177.584 -0.128 0.000 1.175 66 A CA 1.321 53.323 52.037 -0.059 0.000 0.627 66 A CB -0.519 18.439 19.000 -0.070 0.000 0.815 66 A HN 0.405 nan 8.150 nan 0.000 0.443 67 G N -2.639 106.047 108.800 -0.190 0.000 2.662 67 G HA2 0.040 4.000 3.960 0.000 0.000 0.686 67 G HA3 0.040 4.000 3.960 0.000 0.000 0.686 67 G C 0.166 174.538 174.900 -0.879 0.000 1.271 67 G CA -0.128 44.737 45.100 -0.392 0.000 0.816 67 G HN 1.083 nan 8.290 nan 0.000 0.608 68 L N 0.575 121.227 121.223 -0.952 0.000 2.191 68 L HA 0.023 4.363 4.340 0.000 0.000 0.212 68 L C 2.399 179.031 176.870 -0.395 0.000 1.103 68 L CA 2.592 56.936 54.840 -0.827 0.000 0.769 68 L CB -0.481 41.347 42.059 -0.385 0.000 0.908 68 L HN 0.628 nan 8.230 nan 0.000 0.438 69 N N 0.277 118.810 118.700 -0.278 0.000 2.364 69 N HA -0.116 4.624 4.740 0.000 0.000 0.183 69 N C 0.497 175.923 175.510 -0.140 0.000 1.022 69 N CA 0.939 53.895 53.050 -0.157 0.000 0.883 69 N CB -0.239 38.180 38.487 -0.113 0.000 0.965 69 N HN 0.512 nan 8.380 nan 0.000 0.438 70 N N 1.279 119.858 118.700 -0.201 0.000 2.389 70 N HA 0.024 4.764 4.740 0.000 0.000 0.260 70 N C -0.802 174.601 175.510 -0.179 0.000 1.191 70 N CA -0.089 52.873 53.050 -0.146 0.000 0.885 70 N CB 0.549 38.959 38.487 -0.128 0.000 1.162 70 N HN 0.021 nan 8.380 nan 0.000 0.512 71 D N 0.793 121.083 120.400 -0.184 0.000 2.733 71 D HA -0.246 4.394 4.640 0.000 0.000 0.232 71 D C -0.555 175.698 176.300 -0.079 0.000 1.161 71 D CA 0.783 54.720 54.000 -0.106 0.000 0.653 71 D CB -1.183 39.634 40.800 0.028 0.000 1.052 71 D HN 0.380 nan 8.370 nan 0.000 0.424 72 Y N -3.462 116.772 120.300 -0.109 0.000 3.168 72 Y HA -0.259 4.291 4.550 -0.000 0.000 0.207 72 Y C 0.014 175.827 175.900 -0.145 0.000 1.280 72 Y CA 0.428 58.450 58.100 -0.129 0.000 1.235 72 Y CB -1.494 36.888 38.460 -0.130 0.000 1.370 72 Y HN 0.097 nan 8.280 nan 0.000 0.537 73 V N 0.482 120.333 119.914 -0.105 0.000 2.610 73 V HA 0.180 4.300 4.120 0.000 0.000 0.298 73 V C 0.118 176.136 176.094 -0.126 0.000 1.067 73 V CA -1.931 60.264 62.300 -0.173 0.000 0.894 73 V CB 2.029 33.553 31.823 -0.499 0.000 1.015 73 V HN 0.198 nan 8.190 nan 0.000 0.432 74 K N 3.705 124.065 120.400 -0.067 0.000 2.491 74 K HA 0.306 4.626 4.320 0.000 0.000 0.279 74 K C 0.612 177.193 176.600 -0.033 0.000 1.026 74 K CA 0.326 56.587 56.287 -0.043 0.000 1.070 74 K CB 0.549 33.033 32.500 -0.027 0.000 0.887 74 K HN 0.971 nan 8.250 nan 0.000 0.481 75 A N 4.016 126.821 122.820 -0.024 0.000 2.573 75 A HA 0.228 4.548 4.320 0.000 0.000 0.250 75 A C 1.201 178.793 177.584 0.013 0.000 1.049 75 A CA 0.745 52.782 52.037 0.000 0.000 0.767 75 A CB -0.790 18.208 19.000 -0.004 0.000 0.965 75 A HN 1.199 nan 8.150 nan 0.000 0.514 76 G N 2.358 111.179 108.800 0.035 0.000 2.198 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 76 G C 0.076 174.992 174.900 0.026 0.000 1.025 76 G CA 0.369 45.489 45.100 0.033 0.000 0.769 76 G HN 1.112 nan 8.290 nan 0.000 0.507 77 D N 0.283 120.698 120.400 0.026 0.000 2.434 77 D HA 0.091 4.731 4.640 0.000 0.000 0.252 77 D C 1.406 177.723 176.300 0.028 0.000 1.185 77 D CA 0.136 54.148 54.000 0.020 0.000 0.886 77 D CB 0.366 41.174 40.800 0.013 0.000 1.148 77 D HN 0.563 nan 8.370 nan 0.000 0.483 78 E N 2.726 122.940 120.200 0.023 0.000 2.409 78 E HA -0.120 4.230 4.350 0.000 0.000 0.198 78 E C 1.336 177.955 176.600 0.032 0.000 1.024 78 E CA 0.412 56.827 56.400 0.026 0.000 0.861 78 E CB 0.334 30.047 29.700 0.022 0.000 0.788 78 E HN 0.416 nan 8.360 nan 0.000 0.521 79 R N 0.150 120.672 120.500 0.037 0.000 2.297 79 R HA 0.072 4.412 4.340 0.000 0.000 0.197 79 R C 0.098 176.432 176.300 0.058 0.000 0.943 79 R CA 0.031 56.163 56.100 0.053 0.000 1.038 79 R CB 0.604 30.935 30.300 0.053 0.000 0.957 79 R HN -0.097 nan 8.270 nan 0.000 0.484 80 V N 1.625 121.562 119.914 0.039 0.000 2.383 80 V HA 0.060 4.180 4.120 0.000 0.000 0.275 80 V C 1.061 177.139 176.094 -0.027 0.000 1.036 80 V CA -0.188 62.122 62.300 0.018 0.000 0.889 80 V CB 1.399 33.250 31.823 0.046 0.000 0.985 80 V HN 0.066 nan 8.190 nan 0.000 0.459 81 I N 3.923 124.435 120.570 -0.098 0.000 2.439 81 I HA 0.189 4.359 4.170 0.000 0.000 0.251 81 I C 1.077 177.045 176.117 -0.249 0.000 1.139 81 I CA 1.446 62.631 61.300 -0.191 0.000 1.438 81 I CB -0.210 37.584 38.000 -0.344 0.000 1.085 81 I HN 0.813 nan 8.210 nan 0.000 0.427 82 A N -1.096 121.574 122.820 -0.250 0.000 2.522 82 A HA 0.639 4.959 4.320 0.000 0.000 0.294 82 A C -1.497 176.009 177.584 -0.130 0.000 1.001 82 A CA -0.570 51.330 52.037 -0.228 0.000 0.642 82 A CB 0.488 19.277 19.000 -0.352 0.000 1.326 82 A HN 0.430 nan 8.150 nan 0.000 0.435 83 H N -1.372 117.626 119.070 -0.121 0.000 3.123 83 H HA 0.702 5.258 4.556 0.000 0.000 0.346 83 H C -0.261 175.043 175.328 -0.039 0.000 1.138 83 H CA 0.035 56.027 56.048 -0.093 0.000 1.273 83 H CB 0.541 30.259 29.762 -0.075 0.000 1.926 83 H HN 1.226 nan 8.280 nan 0.000 0.524 84 T N 0.875 115.491 114.554 0.103 0.000 2.770 84 T HA 0.519 4.869 4.350 0.000 0.000 0.281 84 T C 0.336 175.179 174.700 0.237 0.000 0.981 84 T CA -0.451 61.699 62.100 0.082 0.000 0.955 84 T CB 0.901 69.813 68.868 0.074 0.000 1.060 84 T HN 0.614 nan 8.240 nan 0.000 0.531 85 S N -0.555 115.239 115.700 0.157 0.000 2.661 85 S HA 0.497 4.967 4.470 0.000 0.000 0.265 85 S C -0.209 174.507 174.600 0.194 0.000 1.225 85 S CA -0.858 57.447 58.200 0.175 0.000 0.986 85 S CB 0.804 64.069 63.200 0.109 0.000 1.008 85 S HN 0.629 nan 8.310 nan 0.000 0.565 86 V N 2.715 122.743 119.914 0.188 0.000 2.383 86 V HA 0.393 4.513 4.120 0.000 0.000 0.275 86 V C 0.102 176.312 176.094 0.194 0.000 1.036 86 V CA -0.368 62.078 62.300 0.243 0.000 0.889 86 V CB 0.120 32.126 31.823 0.304 0.000 0.985 86 V HN 0.635 nan 8.190 nan 0.000 0.459 87 I N 2.167 122.863 120.570 0.210 0.000 2.750 87 I HA 0.991 5.161 4.170 0.000 0.000 0.308 87 I C 0.519 176.703 176.117 0.110 0.000 1.016 87 I CA -0.608 60.785 61.300 0.155 0.000 1.098 87 I CB 2.020 40.123 38.000 0.172 0.000 1.279 87 I HN 0.576 nan 8.210 nan 0.000 0.454 88 G N 1.375 110.150 108.800 -0.042 0.000 2.705 88 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 88 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 88 G C -0.197 174.307 174.900 -0.660 0.000 1.315 88 G CA -0.861 44.048 45.100 -0.318 0.000 1.045 88 G HN 0.992 nan 8.290 nan 0.000 0.517 89 G N -1.644 106.611 108.800 -0.908 0.000 2.272 89 G HA2 0.479 4.439 3.960 0.000 0.000 0.247 89 G HA3 0.479 4.439 3.960 0.000 0.000 0.247 89 G C 1.256 176.054 174.900 -0.170 0.000 1.272 89 G CA 0.898 45.639 45.100 -0.598 0.000 0.921 89 G HN 2.005 nan 8.290 nan 0.000 0.495 90 G N 1.787 110.584 108.800 -0.004 0.000 2.284 90 G HA2 -0.248 3.712 3.960 0.000 0.000 0.247 90 G HA3 -0.248 3.712 3.960 0.000 0.000 0.247 90 G C 0.418 175.342 174.900 0.040 0.000 1.012 90 G CA 0.585 45.702 45.100 0.028 0.000 0.618 90 G HN 0.788 nan 8.290 nan 0.000 0.521 91 E N 0.735 120.954 120.200 0.032 0.000 2.342 91 E HA 0.577 4.927 4.350 0.000 0.000 0.257 91 E C 0.437 177.095 176.600 0.096 0.000 1.150 91 E CA 0.337 56.768 56.400 0.051 0.000 0.926 91 E CB 0.945 30.666 29.700 0.035 0.000 1.074 91 E HN 0.549 nan 8.360 nan 0.000 0.449 92 T N -1.528 113.072 114.554 0.077 0.000 2.889 92 T HA 0.544 4.894 4.350 0.000 0.000 0.315 92 T C -1.161 173.575 174.700 0.061 0.000 1.291 92 T CA -0.993 61.154 62.100 0.077 0.000 1.028 92 T CB 2.146 71.046 68.868 0.054 0.000 1.235 92 T HN 0.433 nan 8.240 nan 0.000 0.491 93 D N -0.651 119.783 120.400 0.056 0.000 2.626 93 D HA 0.766 5.406 4.640 0.000 0.000 0.278 93 D C -1.362 174.945 176.300 0.010 0.000 1.211 93 D CA -0.279 53.744 54.000 0.039 0.000 0.903 93 D CB 2.402 43.238 40.800 0.061 0.000 1.408 93 D HN 0.736 nan 8.370 nan 0.000 0.454 94 S N -0.363 115.332 115.700 -0.008 0.000 2.537 94 S HA 0.670 5.140 4.470 0.000 0.000 0.270 94 S C -1.696 172.875 174.600 -0.049 0.000 1.142 94 S CA -0.653 57.524 58.200 -0.039 0.000 0.870 94 S CB 1.859 65.033 63.200 -0.042 0.000 1.112 94 S HN 0.319 nan 8.310 nan 0.000 0.466 95 V N 2.025 121.895 119.914 -0.073 0.000 2.709 95 V HA 0.670 4.790 4.120 0.000 0.000 0.308 95 V C -0.881 175.184 176.094 -0.047 0.000 1.062 95 V CA -0.301 61.962 62.300 -0.061 0.000 0.901 95 V CB 2.399 34.182 31.823 -0.068 0.000 1.003 95 V HN 0.996 nan 8.190 nan 0.000 0.425 96 T N 6.358 120.903 114.554 -0.016 0.000 2.809 96 T HA 0.695 5.045 4.350 0.000 0.000 0.284 96 T C -0.856 173.888 174.700 0.073 0.000 0.992 96 T CA -0.212 61.872 62.100 -0.026 0.000 0.957 96 T CB 0.712 69.552 68.868 -0.048 0.000 0.942 96 T HN 0.543 nan 8.240 nan 0.000 0.439 97 F N 0.541 120.450 119.950 -0.069 0.000 2.578 97 F HA 0.597 5.124 4.527 0.000 0.000 0.311 97 F C -0.592 175.216 175.800 0.013 0.000 1.094 97 F CA -1.586 56.391 58.000 -0.038 0.000 0.923 97 F CB 1.197 40.164 39.000 -0.055 0.000 1.230 97 F HN 0.387 nan 8.300 nan 0.000 0.450 98 D N 3.055 123.459 120.400 0.006 0.000 2.338 98 D HA 0.070 4.710 4.640 0.000 0.000 0.255 98 D C 1.209 177.498 176.300 -0.019 0.000 1.237 98 D CA -0.364 53.594 54.000 -0.069 0.000 0.883 98 D CB 1.666 42.461 40.800 -0.010 0.000 1.087 98 D HN 0.504 nan 8.370 nan 0.000 0.485 99 V N 2.789 122.608 119.914 -0.160 0.000 2.636 99 V HA -0.332 3.788 4.120 0.000 0.000 0.258 99 V C 2.379 178.491 176.094 0.030 0.000 1.092 99 V CA 2.183 64.455 62.300 -0.047 0.000 1.110 99 V CB -1.163 30.585 31.823 -0.125 0.000 0.685 99 V HN 0.705 nan 8.190 nan 0.000 0.481 100 S N -0.597 115.110 115.700 0.011 0.000 2.571 100 S HA -0.165 4.305 4.470 0.000 0.000 0.245 100 S C 1.635 176.254 174.600 0.032 0.000 0.976 100 S CA 1.078 59.288 58.200 0.016 0.000 0.954 100 S CB -0.401 62.803 63.200 0.008 0.000 0.756 100 S HN 0.700 nan 8.310 nan 0.000 0.535 101 K N 0.382 120.819 120.400 0.061 0.000 2.262 101 K HA 0.258 4.578 4.320 0.000 0.000 0.200 101 K C 0.230 176.797 176.600 -0.056 0.000 1.049 101 K CA 0.097 56.403 56.287 0.032 0.000 0.979 101 K CB -0.075 32.469 32.500 0.073 0.000 0.773 101 K HN 0.394 nan 8.250 nan 0.000 0.474 102 L N 2.979 124.150 121.223 -0.087 0.000 2.433 102 L HA 0.037 4.377 4.340 0.000 0.000 0.275 102 L C 0.136 176.978 176.870 -0.046 0.000 1.128 102 L CA -0.248 54.421 54.840 -0.285 0.000 0.875 102 L CB 0.200 42.124 42.059 -0.225 0.000 1.171 102 L HN -0.104 nan 8.230 nan 0.000 0.463 103 K N 2.468 122.915 120.400 0.078 0.000 2.258 103 K HA 0.104 4.424 4.320 0.000 0.000 0.264 103 K C -0.166 176.591 176.600 0.262 0.000 1.007 103 K CA -0.293 56.125 56.287 0.219 0.000 0.941 103 K CB 0.500 33.161 32.500 0.269 0.000 0.966 103 K HN 0.352 nan 8.250 nan 0.000 0.480 104 E N 0.273 120.565 120.200 0.153 0.000 2.384 104 E HA 0.297 4.647 4.350 0.000 0.000 0.266 104 E C 1.185 177.845 176.600 0.100 0.000 1.012 104 E CA 0.495 56.964 56.400 0.115 0.000 0.901 104 E CB 0.239 29.983 29.700 0.073 0.000 0.967 104 E HN 0.646 nan 8.360 nan 0.000 0.435 105 G N 1.937 110.784 108.800 0.079 0.000 2.480 105 G HA2 -0.415 3.545 3.960 0.000 0.000 0.246 105 G HA3 -0.415 3.545 3.960 0.000 0.000 0.246 105 G C 0.275 175.181 174.900 0.010 0.000 1.073 105 G CA 0.539 45.664 45.100 0.042 0.000 0.643 105 G HN 0.551 nan 8.290 nan 0.000 0.525 106 E N 1.145 121.347 120.200 0.003 0.000 2.373 106 E HA 0.415 4.765 4.350 0.000 0.000 0.263 106 E C -0.654 175.710 176.600 -0.393 0.000 1.073 106 E CA -0.465 55.829 56.400 -0.176 0.000 0.894 106 E CB 0.533 30.115 29.700 -0.198 0.000 1.008 106 E HN 0.227 nan 8.360 nan 0.000 0.420 107 D N 1.058 121.170 120.400 -0.481 0.000 2.210 107 D HA 0.223 4.863 4.640 0.000 0.000 0.249 107 D C -1.337 174.537 176.300 -0.710 0.000 1.078 107 D CA -0.044 53.713 54.000 -0.405 0.000 0.875 107 D CB 0.560 41.259 40.800 -0.168 0.000 1.175 107 D HN 0.238 nan 8.370 nan 0.000 0.440 108 Y N 0.188 120.548 120.300 0.100 0.000 2.391 108 Y HA 0.591 5.141 4.550 -0.000 0.000 0.341 108 Y C 0.204 176.200 175.900 0.159 0.000 0.965 108 Y CA -1.050 57.123 58.100 0.122 0.000 1.067 108 Y CB 1.952 40.483 38.460 0.119 0.000 1.199 108 Y HN 0.312 nan 8.280 nan 0.000 0.450 109 A N 3.579 126.581 122.820 0.303 0.000 2.374 109 A HA 0.857 5.177 4.320 0.000 0.000 0.317 109 A C -1.292 176.496 177.584 0.341 0.000 1.094 109 A CA -0.683 51.506 52.037 0.254 0.000 0.765 109 A CB 0.533 19.634 19.000 0.167 0.000 1.268 109 A HN 0.644 nan 8.150 nan 0.000 0.438 110 F N 0.383 120.480 119.950 0.244 0.000 2.458 110 F HA 0.910 5.437 4.527 0.000 0.000 0.330 110 F C -0.610 175.388 175.800 0.330 0.000 1.082 110 F CA -1.563 56.505 58.000 0.113 0.000 0.995 110 F CB 0.812 39.811 39.000 -0.002 0.000 1.170 110 F HN 0.648 nan 8.300 nan 0.000 0.478 111 F N 0.134 120.285 119.950 0.334 0.000 2.877 111 F HA 0.584 5.111 4.527 0.000 0.000 0.319 111 F C -1.720 174.364 175.800 0.474 0.000 1.174 111 F CA -1.933 56.301 58.000 0.390 0.000 0.903 111 F CB 0.594 39.740 39.000 0.243 0.000 1.357 111 F HN 0.822 nan 8.300 nan 0.000 0.472 112 C N 1.883 121.614 119.300 0.718 0.000 2.295 112 C HA 0.629 5.089 4.460 0.000 0.000 0.331 112 C C 1.298 176.655 174.990 0.612 0.000 1.280 112 C CA 0.407 59.755 59.018 0.548 0.000 1.746 112 C CB 0.329 28.310 27.740 0.401 0.000 2.328 112 C HN 0.937 nan 8.230 nan 0.000 0.521 113 S N 4.068 120.038 115.700 0.449 0.000 2.575 113 S HA 0.110 4.580 4.470 0.000 0.000 0.215 113 S C 0.251 174.926 174.600 0.124 0.000 0.966 113 S CA -0.254 58.145 58.200 0.332 0.000 0.911 113 S CB -0.337 63.011 63.200 0.247 0.000 0.780 113 S HN 0.774 nan 8.310 nan 0.000 0.514 114 F N 4.569 124.494 119.950 -0.042 0.000 2.590 114 F HA 0.271 4.798 4.527 -0.000 0.000 0.389 114 F C -2.407 173.043 175.800 -0.583 0.000 1.049 114 F CA -2.181 55.543 58.000 -0.460 0.000 1.199 114 F CB -0.173 38.578 39.000 -0.415 0.000 1.058 114 F HN 0.023 nan 8.300 nan 0.000 0.556 115 P HA -0.067 nan 4.420 nan 0.000 0.247 115 P C 0.538 177.811 177.300 -0.046 0.000 1.103 115 P CA 2.080 64.923 63.100 -0.429 0.000 0.797 115 P CB -0.338 30.985 31.700 -0.629 0.000 0.710 116 G N 2.305 111.201 108.800 0.161 0.000 2.199 116 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 116 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 116 G C 0.990 176.040 174.900 0.250 0.000 0.982 116 G CA 0.340 45.558 45.100 0.197 0.000 0.632 116 G HN 0.660 nan 8.290 nan 0.000 0.529 117 H N -0.752 118.428 119.070 0.183 0.000 2.482 117 H HA -0.000 4.556 4.556 -0.000 0.000 0.286 117 H C 2.470 177.841 175.328 0.071 0.000 1.017 117 H CA 0.651 56.761 56.048 0.103 0.000 1.322 117 H CB -0.072 29.791 29.762 0.168 0.000 1.426 117 H HN 0.761 nan 8.280 nan 0.000 0.546 118 W N 2.455 123.838 121.300 0.138 0.000 2.387 118 W HA -0.166 4.494 4.660 0.000 0.000 0.272 118 W C 1.832 178.326 176.519 -0.041 0.000 1.224 118 W CA 1.043 58.415 57.345 0.045 0.000 1.210 118 W CB -1.096 28.303 29.460 -0.101 0.000 1.125 118 W HN 0.128 nan 8.180 nan 0.000 0.572 119 S N 0.966 116.273 115.700 -0.655 0.000 2.382 119 S HA -0.180 4.290 4.470 0.000 0.000 0.228 119 S C 1.913 176.337 174.600 -0.293 0.000 1.027 119 S CA 1.603 59.418 58.200 -0.642 0.000 0.991 119 S CB -0.760 62.068 63.200 -0.621 0.000 0.823 119 S HN 0.377 nan 8.310 nan 0.000 0.469 120 I N -0.156 120.295 120.570 -0.200 0.000 3.718 120 I HA 0.255 4.425 4.170 0.000 0.000 0.297 120 I C 0.897 176.949 176.117 -0.108 0.000 1.220 120 I CA 0.330 61.543 61.300 -0.144 0.000 1.381 120 I CB 0.114 38.020 38.000 -0.157 0.000 1.238 120 I HN 0.208 nan 8.210 nan 0.000 0.448 121 M N 2.766 122.289 119.600 -0.128 0.000 3.742 121 M HA 0.111 4.591 4.480 0.000 0.000 0.197 121 M C -0.110 176.271 176.300 0.136 0.000 1.417 121 M CA 0.409 55.586 55.300 -0.205 0.000 1.653 121 M CB -0.308 31.927 32.600 -0.607 0.000 1.079 121 M HN -0.051 nan 8.290 nan 0.000 0.558 122 K N 1.003 121.465 120.400 0.103 0.000 2.378 122 K HA 0.789 5.109 4.320 0.000 0.000 0.252 122 K C -0.914 175.556 176.600 -0.217 0.000 0.931 122 K CA -0.182 56.135 56.287 0.051 0.000 0.794 122 K CB 2.267 34.794 32.500 0.045 0.000 1.181 122 K HN 0.443 nan 8.250 nan 0.000 0.425 123 G N 0.684 109.021 108.800 -0.772 0.000 2.866 123 G HA2 0.514 4.474 3.960 0.000 0.000 0.289 123 G HA3 0.514 4.474 3.960 0.000 0.000 0.289 123 G C -1.449 173.047 174.900 -0.673 0.000 1.396 123 G CA -0.387 44.078 45.100 -1.058 0.000 0.848 123 G HN 0.403 nan 8.290 nan 0.000 0.515 124 T N 0.710 115.232 114.554 -0.053 0.000 2.812 124 T HA 0.487 4.837 4.350 0.000 0.000 0.282 124 T C -0.656 174.330 174.700 0.477 0.000 0.990 124 T CA -0.141 62.086 62.100 0.212 0.000 0.960 124 T CB 1.327 70.278 68.868 0.139 0.000 0.948 124 T HN 0.495 nan 8.240 nan 0.000 0.438 125 I N 4.282 125.151 120.570 0.499 0.000 2.339 125 I HA 0.485 4.655 4.170 0.000 0.000 0.290 125 I C -0.093 176.210 176.117 0.311 0.000 0.994 125 I CA -0.493 61.052 61.300 0.408 0.000 1.191 125 I CB 0.642 38.884 38.000 0.405 0.000 1.343 125 I HN 0.749 nan 8.210 nan 0.000 0.458 126 E N 6.717 127.053 120.200 0.226 0.000 2.339 126 E HA 0.524 4.874 4.350 0.000 0.000 0.262 126 E C -1.585 175.083 176.600 0.114 0.000 0.934 126 E CA -1.036 55.473 56.400 0.182 0.000 0.802 126 E CB 2.326 32.110 29.700 0.141 0.000 1.275 126 E HN 0.437 nan 8.360 nan 0.000 0.427 127 L N 0.837 122.118 121.223 0.096 0.000 2.344 127 L HA 0.544 4.884 4.340 0.000 0.000 0.272 127 L C 1.186 178.064 176.870 0.012 0.000 1.035 127 L CA 0.935 55.796 54.840 0.036 0.000 0.807 127 L CB 1.058 43.148 42.059 0.052 0.000 1.237 127 L HN 0.903 nan 8.230 nan 0.000 0.442 128 G N 2.770 111.554 108.800 -0.027 0.000 3.023 128 G HA2 -0.379 3.581 3.960 0.000 0.000 0.311 128 G HA3 -0.379 3.581 3.960 0.000 0.000 0.311 128 G C 0.481 175.376 174.900 -0.008 0.000 1.098 128 G CA 1.093 46.177 45.100 -0.027 0.000 1.027 128 G HN 1.270 nan 8.290 nan 0.000 0.991 129 S N 0.000 115.703 115.700 0.005 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.203 63.200 0.005 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517