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 2gf6_1_C DATA FIRST_RESID 6 DATA SEQUENCE YVFEDVVRIY DTDAQGIAHY AAYYRFFTNT IEKFIKEKVG IPYPIVNENL DATA SEQUENCE WFVIAESHAI YHRPVKLGDK LTVLLNPKIL SNKTIKFEFK VLKDGELTTE DATA SEQUENCE GYVIQIAINP KIWKSTEXPK EIXDK 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.944 175.900 0.074 0.000 1.272 6 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 6 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 7 V N 6.950 126.628 119.914 -0.392 0.000 2.459 7 V HA 0.555 4.666 4.120 -0.015 0.000 0.295 7 V C -0.956 174.987 176.094 -0.251 0.000 1.029 7 V CA -0.714 61.462 62.300 -0.206 0.000 0.874 7 V CB 1.577 33.312 31.823 -0.147 0.000 0.985 7 V HN 0.598 nan 8.190 nan 0.000 0.438 8 F N 3.121 122.981 119.950 -0.150 0.000 2.556 8 F HA 0.611 5.129 4.527 -0.015 0.000 0.314 8 F C -0.049 175.725 175.800 -0.044 0.000 1.106 8 F CA -0.400 57.560 58.000 -0.067 0.000 0.911 8 F CB 1.808 40.861 39.000 0.089 0.000 1.190 8 F HN 0.548 nan 8.300 nan 0.000 0.448 9 E N 3.971 123.674 120.200 -0.828 0.000 2.204 9 E HA 0.314 4.655 4.350 -0.015 0.000 0.276 9 E C -1.383 174.710 176.600 -0.845 0.000 0.974 9 E CA -0.716 55.313 56.400 -0.618 0.000 0.815 9 E CB 1.804 31.264 29.700 -0.401 0.000 1.119 9 E HN 0.533 nan 8.360 nan 0.000 0.393 10 D N 0.575 120.733 120.400 -0.403 0.000 2.626 10 D HA 0.500 5.131 4.640 -0.015 0.000 0.278 10 D C -1.608 174.587 176.300 -0.175 0.000 1.211 10 D CA -0.554 53.317 54.000 -0.214 0.000 0.903 10 D CB 2.320 43.149 40.800 0.048 0.000 1.408 10 D HN 0.130 nan 8.370 nan 0.000 0.454 11 V N 0.796 120.660 119.914 -0.083 0.000 2.841 11 V HA 0.364 4.475 4.120 -0.015 0.000 0.310 11 V C -0.249 175.822 176.094 -0.037 0.000 1.090 11 V CA -0.875 61.370 62.300 -0.091 0.000 0.930 11 V CB 2.141 33.921 31.823 -0.071 0.000 1.014 11 V HN 0.402 nan 8.190 nan 0.000 0.425 12 V N 5.516 125.385 119.914 -0.075 0.000 2.488 12 V HA 0.475 4.586 4.120 -0.015 0.000 0.277 12 V C 0.245 176.263 176.094 -0.127 0.000 1.046 12 V CA -0.499 61.778 62.300 -0.038 0.000 0.986 12 V CB 0.768 32.557 31.823 -0.056 0.000 0.989 12 V HN 0.779 nan 8.190 nan 0.000 0.475 13 R N 3.231 123.581 120.500 -0.251 0.000 2.856 13 R HA 0.477 4.808 4.340 -0.015 0.000 0.258 13 R C 0.945 176.981 176.300 -0.441 0.000 1.066 13 R CA -1.136 54.696 56.100 -0.446 0.000 1.045 13 R CB 0.949 30.684 30.300 -0.940 0.000 1.178 13 R HN 0.536 nan 8.270 nan 0.000 0.499 14 I N 1.400 121.752 120.570 -0.363 0.000 2.208 14 I HA -0.300 3.861 4.170 -0.015 0.000 0.245 14 I C 1.808 177.863 176.117 -0.103 0.000 1.097 14 I CA 1.674 62.872 61.300 -0.170 0.000 1.363 14 I CB -0.322 37.636 38.000 -0.070 0.000 1.051 14 I HN 0.685 nan 8.210 nan 0.000 0.413 15 Y N -0.921 119.386 120.300 0.013 0.000 2.574 15 Y HA 0.017 4.557 4.550 -0.016 0.000 0.294 15 Y C 1.613 177.534 175.900 0.036 0.000 1.142 15 Y CA 0.547 58.671 58.100 0.039 0.000 1.314 15 Y CB -1.582 36.893 38.460 0.025 0.000 0.991 15 Y HN 0.175 nan 8.280 nan 0.000 0.555 16 D N 0.763 121.083 120.400 -0.134 0.000 2.355 16 D HA 0.006 4.637 4.640 -0.015 0.000 0.218 16 D C 0.542 176.507 176.300 -0.559 0.000 1.004 16 D CA 1.000 54.774 54.000 -0.377 0.000 0.880 16 D CB 0.052 40.652 40.800 -0.333 0.000 0.911 16 D HN 0.511 nan 8.370 nan 0.000 0.528 17 T N -0.785 113.690 114.554 -0.132 0.000 2.918 17 T HA 0.494 4.835 4.350 -0.015 0.000 0.286 17 T C -0.314 174.528 174.700 0.236 0.000 1.026 17 T CA -0.939 61.164 62.100 0.006 0.000 1.031 17 T CB 2.676 71.535 68.868 -0.014 0.000 1.046 17 T HN -0.114 nan 8.240 nan 0.000 0.479 18 D N 0.509 121.033 120.400 0.205 0.000 2.621 18 D HA 0.569 5.200 4.640 -0.015 0.000 0.255 18 D C 1.392 177.737 176.300 0.076 0.000 1.122 18 D CA -0.667 53.420 54.000 0.146 0.000 1.096 18 D CB 0.540 41.419 40.800 0.132 0.000 1.282 18 D HN 0.603 nan 8.370 nan 0.000 0.619 19 A N -0.984 121.865 122.820 0.049 0.000 2.178 19 A HA -0.172 4.139 4.320 -0.015 0.000 0.218 19 A C 1.676 179.278 177.584 0.031 0.000 1.157 19 A CA 1.175 53.232 52.037 0.032 0.000 0.689 19 A CB -0.849 18.164 19.000 0.021 0.000 0.787 19 A HN 0.553 nan 8.150 nan 0.000 0.465 20 Q N -1.386 118.437 119.800 0.038 0.000 2.444 20 Q HA 0.194 4.525 4.340 -0.015 0.000 0.206 20 Q C 1.153 177.175 176.000 0.036 0.000 0.948 20 Q CA 0.339 56.163 55.803 0.035 0.000 0.946 20 Q CB -0.053 28.708 28.738 0.039 0.000 1.027 20 Q HN 0.867 nan 8.270 nan 0.000 0.513 21 G N 1.906 110.727 108.800 0.035 0.000 2.148 21 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.254 21 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.254 21 G C 0.190 175.105 174.900 0.026 0.000 0.981 21 G CA 0.724 45.840 45.100 0.026 0.000 0.670 21 G HN 0.500 nan 8.290 nan 0.000 0.528 22 I N -3.495 117.097 120.570 0.037 0.000 3.074 22 I HA 0.895 5.056 4.170 -0.015 0.000 0.310 22 I C 0.324 176.458 176.117 0.029 0.000 1.153 22 I CA -1.297 60.028 61.300 0.042 0.000 0.993 22 I CB 1.809 39.851 38.000 0.069 0.000 1.237 22 I HN 0.520 nan 8.210 nan 0.000 0.443 23 A N 1.924 124.749 122.820 0.009 0.000 2.477 23 A HA 0.435 4.746 4.320 -0.015 0.000 0.246 23 A C -0.278 177.304 177.584 -0.002 0.000 1.078 23 A CA 0.152 52.115 52.037 -0.124 0.000 0.770 23 A CB -0.572 18.296 19.000 -0.221 0.000 1.011 23 A HN 0.951 nan 8.150 nan 0.000 0.494 24 H N -0.513 118.582 119.070 0.041 0.000 2.523 24 H HA 0.407 4.953 4.556 -0.016 0.000 0.345 24 H C 0.661 176.112 175.328 0.206 0.000 1.261 24 H CA -0.521 55.592 56.048 0.108 0.000 1.343 24 H CB -0.037 29.766 29.762 0.068 0.000 1.650 24 H HN 0.586 nan 8.280 nan 0.000 0.591 25 Y N 0.641 121.127 120.300 0.310 0.000 2.173 25 Y HA -0.340 4.200 4.550 -0.018 0.000 0.282 25 Y C 2.403 178.491 175.900 0.314 0.000 1.192 25 Y CA 2.649 60.907 58.100 0.263 0.000 1.176 25 Y CB -0.626 37.901 38.460 0.112 0.000 0.969 25 Y HN 0.781 nan 8.280 nan 0.000 0.519 26 A N -0.314 122.800 122.820 0.490 0.000 2.016 26 A HA 0.111 4.422 4.320 -0.015 0.000 0.217 26 A C 2.336 179.949 177.584 0.047 0.000 1.162 26 A CA 1.017 53.206 52.037 0.255 0.000 0.662 26 A CB -1.183 17.956 19.000 0.231 0.000 0.812 26 A HN 0.561 nan 8.150 nan 0.000 0.450 27 A N -0.942 121.803 122.820 -0.126 0.000 1.940 27 A HA -0.113 4.198 4.320 -0.015 0.000 0.219 27 A C 1.998 178.946 177.584 -1.060 0.000 1.176 27 A CA 1.560 53.164 52.037 -0.722 0.000 0.631 27 A CB -0.791 17.654 19.000 -0.925 0.000 0.814 27 A HN 0.586 nan 8.150 nan 0.000 0.446 28 Y N -2.250 117.826 120.300 -0.373 0.000 2.293 28 Y HA -0.165 4.378 4.550 -0.011 0.000 0.291 28 Y C 2.252 177.797 175.900 -0.592 0.000 1.137 28 Y CA 1.425 59.433 58.100 -0.152 0.000 1.202 28 Y CB -0.648 37.940 38.460 0.213 0.000 0.990 28 Y HN 0.536 nan 8.280 nan 0.000 0.537 29 Y N 1.138 120.980 120.300 -0.763 0.000 2.242 29 Y HA -0.229 4.311 4.550 -0.017 0.000 0.291 29 Y C 2.696 177.978 175.900 -1.030 0.000 1.137 29 Y CA 1.711 58.992 58.100 -1.365 0.000 1.181 29 Y CB -0.315 37.761 38.460 -0.640 0.000 0.989 29 Y HN -0.010 nan 8.280 nan 0.000 0.527 30 R N -0.629 119.484 120.500 -0.646 0.000 2.081 30 R HA -0.163 4.168 4.340 -0.015 0.000 0.235 30 R C 1.833 177.857 176.300 -0.460 0.000 1.131 30 R CA 1.936 57.709 56.100 -0.545 0.000 0.960 30 R CB -0.557 29.479 30.300 -0.439 0.000 0.856 30 R HN 0.336 nan 8.270 nan 0.000 0.436 31 F N 0.807 120.572 119.950 -0.308 0.000 2.075 31 F HA -0.131 4.386 4.527 -0.017 0.000 0.297 31 F C 2.173 177.817 175.800 -0.259 0.000 1.113 31 F CA 1.196 59.087 58.000 -0.180 0.000 1.218 31 F CB -1.325 37.629 39.000 -0.076 0.000 0.984 31 F HN 0.127 nan 8.300 nan 0.000 0.472 32 F N -0.293 119.532 119.950 -0.209 0.000 2.259 32 F HA 0.028 4.549 4.527 -0.011 0.000 0.298 32 F C 2.064 177.595 175.800 -0.449 0.000 1.088 32 F CA 1.193 58.931 58.000 -0.436 0.000 1.358 32 F CB -2.162 36.299 39.000 -0.899 0.000 1.040 32 F HN -0.159 nan 8.300 nan 0.000 0.505 33 T N 1.172 115.444 114.554 -0.471 0.000 2.684 33 T HA -0.200 4.141 4.350 -0.015 0.000 0.267 33 T C 1.677 176.174 174.700 -0.338 0.000 1.036 33 T CA 1.828 63.692 62.100 -0.393 0.000 1.148 33 T CB -0.474 67.960 68.868 -0.724 0.000 0.863 33 T HN 0.261 nan 8.240 nan 0.000 0.436 34 N N 0.781 119.255 118.700 -0.376 0.000 2.104 34 N HA -0.077 4.654 4.740 -0.015 0.000 0.190 34 N C 2.089 177.140 175.510 -0.764 0.000 1.024 34 N CA 1.466 54.238 53.050 -0.463 0.000 0.853 34 N CB -0.787 37.477 38.487 -0.371 0.000 1.008 34 N HN 0.389 nan 8.380 nan 0.000 0.424 35 T N 1.432 115.561 114.554 -0.709 0.000 2.701 35 T HA 0.043 4.384 4.350 -0.015 0.000 0.263 35 T C 2.123 176.579 174.700 -0.407 0.000 1.040 35 T CA 0.715 62.466 62.100 -0.581 0.000 1.147 35 T CB -0.228 68.528 68.868 -0.186 0.000 0.865 35 T HN 0.160 nan 8.240 nan 0.000 0.426 36 I N 1.078 121.348 120.570 -0.499 0.000 2.208 36 I HA -0.182 3.979 4.170 -0.015 0.000 0.245 36 I C 2.743 178.401 176.117 -0.765 0.000 1.097 36 I CA 1.439 62.270 61.300 -0.783 0.000 1.363 36 I CB -0.363 36.899 38.000 -1.229 0.000 1.051 36 I HN 0.332 nan 8.210 nan 0.000 0.413 37 E N 1.340 121.160 120.200 -0.633 0.000 2.072 37 E HA -0.279 4.062 4.350 -0.015 0.000 0.191 37 E C 2.208 178.660 176.600 -0.247 0.000 0.985 37 E CA 1.256 57.423 56.400 -0.387 0.000 0.801 37 E CB 0.071 29.715 29.700 -0.095 0.000 0.750 37 E HN 0.320 nan 8.360 nan 0.000 0.452 38 K N -0.347 119.922 120.400 -0.219 0.000 2.103 38 K HA -0.142 4.169 4.320 -0.015 0.000 0.204 38 K C 1.953 178.491 176.600 -0.104 0.000 1.052 38 K CA 1.009 57.262 56.287 -0.057 0.000 0.945 38 K CB -0.263 32.301 32.500 0.107 0.000 0.722 38 K HN 0.114 nan 8.250 nan 0.000 0.443 39 F N 1.399 121.054 119.950 -0.492 0.000 2.095 39 F HA -0.176 4.343 4.527 -0.013 0.000 0.298 39 F C 1.633 177.172 175.800 -0.436 0.000 1.104 39 F CA 1.560 59.044 58.000 -0.859 0.000 1.232 39 F CB -0.189 38.180 39.000 -1.053 0.000 0.987 39 F HN -0.037 nan 8.300 nan 0.000 0.475 40 I N 0.160 120.388 120.570 -0.570 0.000 2.500 40 I HA -0.218 3.943 4.170 -0.015 0.000 0.252 40 I C 2.544 178.465 176.117 -0.327 0.000 1.142 40 I CA 0.994 61.986 61.300 -0.513 0.000 1.451 40 I CB -0.501 37.319 38.000 -0.300 0.000 1.093 40 I HN 0.132 nan 8.210 nan 0.000 0.430 41 K N 1.268 121.534 120.400 -0.223 0.000 2.009 41 K HA -0.229 4.081 4.320 -0.015 0.000 0.210 41 K C 1.841 178.362 176.600 -0.130 0.000 1.049 41 K CA 1.803 58.018 56.287 -0.121 0.000 0.929 41 K CB -0.028 32.435 32.500 -0.062 0.000 0.714 41 K HN 0.352 nan 8.250 nan 0.000 0.440 42 E N -0.110 119.997 120.200 -0.155 0.000 2.112 42 E HA -0.089 4.252 4.350 -0.015 0.000 0.190 42 E C 2.103 178.603 176.600 -0.166 0.000 0.979 42 E CA 0.755 57.101 56.400 -0.091 0.000 0.814 42 E CB 0.212 29.938 29.700 0.043 0.000 0.762 42 E HN 0.226 nan 8.360 nan 0.000 0.460 43 K N 0.285 120.453 120.400 -0.387 0.000 2.242 43 K HA 0.032 4.343 4.320 -0.015 0.000 0.200 43 K C 1.892 178.324 176.600 -0.281 0.000 1.050 43 K CA 0.535 56.594 56.287 -0.380 0.000 0.981 43 K CB 0.740 32.832 32.500 -0.681 0.000 0.795 43 K HN -0.004 nan 8.250 nan 0.000 0.477 44 V N -1.006 118.729 119.914 -0.299 0.000 3.212 44 V HA 0.160 4.270 4.120 -0.015 0.000 0.244 44 V C 1.036 177.078 176.094 -0.087 0.000 1.151 44 V CA 0.689 62.894 62.300 -0.159 0.000 1.119 44 V CB 0.558 32.298 31.823 -0.138 0.000 0.838 44 V HN 0.457 nan 8.190 nan 0.000 0.470 45 G N 1.910 110.653 108.800 -0.095 0.000 2.171 45 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.238 45 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.238 45 G C -0.050 174.841 174.900 -0.015 0.000 1.039 45 G CA 0.416 45.488 45.100 -0.046 0.000 0.759 45 G HN 0.812 nan 8.290 nan 0.000 0.501 46 I N -2.936 117.629 120.570 -0.008 0.000 2.892 46 I HA 0.840 5.001 4.170 -0.015 0.000 0.306 46 I C -2.171 173.977 176.117 0.050 0.000 1.078 46 I CA -3.220 58.102 61.300 0.037 0.000 1.032 46 I CB 2.152 40.200 38.000 0.080 0.000 1.229 46 I HN -0.093 nan 8.210 nan 0.000 0.435 47 P HA 0.112 nan 4.420 nan 0.000 0.271 47 P C -1.679 175.715 177.300 0.158 0.000 1.233 47 P CA 0.408 63.555 63.100 0.078 0.000 0.789 47 P CB 0.384 32.110 31.700 0.043 0.000 0.951 48 Y N 1.586 121.876 120.300 -0.016 0.000 2.479 48 Y HA 0.415 4.956 4.550 -0.016 0.000 0.338 48 Y C -2.176 173.698 175.900 -0.043 0.000 1.055 48 Y CA -1.901 56.198 58.100 -0.003 0.000 1.023 48 Y CB 1.921 40.335 38.460 -0.076 0.000 1.287 48 Y HN 0.188 nan 8.280 nan 0.000 0.447 49 P HA 0.269 nan 4.420 nan 0.000 0.261 49 P C -0.478 176.692 177.300 -0.217 0.000 1.268 49 P CA 0.596 63.328 63.100 -0.614 0.000 0.833 49 P CB 0.666 31.916 31.700 -0.749 0.000 1.231 50 I N 0.506 120.902 120.570 -0.289 0.000 2.306 50 I HA 0.092 4.253 4.170 -0.015 0.000 0.288 50 I C 1.440 177.529 176.117 -0.047 0.000 1.036 50 I CA -0.575 60.515 61.300 -0.351 0.000 1.221 50 I CB 2.024 39.672 38.000 -0.587 0.000 1.385 50 I HN -0.298 nan 8.210 nan 0.000 0.472 51 V N 5.787 125.763 119.914 0.103 0.000 2.341 51 V HA 0.003 4.114 4.120 -0.015 0.000 0.240 51 V C 0.438 176.607 176.094 0.124 0.000 1.035 51 V CA 1.207 63.591 62.300 0.140 0.000 1.033 51 V CB -0.563 31.366 31.823 0.178 0.000 0.678 51 V HN 0.960 nan 8.190 nan 0.000 0.464 52 N N -2.171 116.634 118.700 0.176 0.000 3.243 52 N HA 0.363 5.094 4.740 -0.015 0.000 0.280 52 N C 0.517 176.170 175.510 0.237 0.000 1.545 52 N CA 0.065 53.210 53.050 0.159 0.000 0.854 52 N CB 0.602 39.146 38.487 0.096 0.000 1.612 52 N HN -0.043 nan 8.380 nan 0.000 0.577 53 E N -0.608 119.687 120.200 0.159 0.000 2.267 53 E HA -0.143 4.198 4.350 -0.015 0.000 0.197 53 E C 0.584 177.180 176.600 -0.007 0.000 0.998 53 E CA 1.589 58.059 56.400 0.117 0.000 0.830 53 E CB -0.887 28.852 29.700 0.066 0.000 0.751 53 E HN 0.554 nan 8.360 nan 0.000 0.491 54 N N -1.349 117.345 118.700 -0.011 0.000 2.205 54 N HA 0.201 4.932 4.740 -0.015 0.000 0.201 54 N C -0.688 174.756 175.510 -0.109 0.000 1.128 54 N CA 0.002 53.004 53.050 -0.080 0.000 0.867 54 N CB 1.186 39.644 38.487 -0.047 0.000 0.996 54 N HN 0.340 nan 8.380 nan 0.000 0.503 55 L N 0.705 121.909 121.223 -0.031 0.000 2.596 55 L HA 0.420 4.751 4.340 -0.015 0.000 0.265 55 L C -2.075 174.914 176.870 0.198 0.000 0.962 55 L CA -0.435 54.378 54.840 -0.044 0.000 0.891 55 L CB 1.027 43.052 42.059 -0.057 0.000 1.248 55 L HN -0.153 nan 8.230 nan 0.000 0.410 56 W N 3.885 125.004 121.300 -0.301 0.000 2.882 56 W HA 0.609 5.259 4.660 -0.017 0.000 0.345 56 W C -1.041 175.203 176.519 -0.458 0.000 1.125 56 W CA -1.201 55.989 57.345 -0.259 0.000 1.167 56 W CB 1.569 30.941 29.460 -0.148 0.000 1.431 56 W HN 0.195 nan 8.180 nan 0.000 0.543 57 F N 2.011 122.074 119.950 0.188 0.000 2.427 57 F HA 0.562 5.079 4.527 -0.016 0.000 0.346 57 F C 0.424 176.292 175.800 0.113 0.000 1.120 57 F CA -1.087 56.997 58.000 0.141 0.000 1.033 57 F CB 1.080 40.195 39.000 0.191 0.000 1.126 57 F HN 0.028 nan 8.300 nan 0.000 0.462 58 V N 1.585 121.665 119.914 0.278 0.000 2.914 58 V HA 0.616 4.727 4.120 -0.015 0.000 0.314 58 V C -0.375 175.872 176.094 0.254 0.000 1.084 58 V CA -1.134 61.306 62.300 0.234 0.000 0.963 58 V CB 2.053 33.979 31.823 0.170 0.000 1.025 58 V HN 0.597 nan 8.190 nan 0.000 0.432 59 I N 3.019 123.743 120.570 0.257 0.000 2.352 59 I HA 0.461 4.622 4.170 -0.015 0.000 0.290 59 I C 1.282 177.528 176.117 0.214 0.000 1.036 59 I CA 0.177 61.633 61.300 0.260 0.000 1.336 59 I CB 1.655 39.827 38.000 0.287 0.000 1.407 59 I HN 0.930 nan 8.210 nan 0.000 0.497 60 A N 5.382 128.321 122.820 0.198 0.000 2.044 60 A HA 0.163 4.474 4.320 -0.015 0.000 0.213 60 A C 0.677 178.358 177.584 0.163 0.000 1.169 60 A CA 0.574 52.708 52.037 0.162 0.000 0.724 60 A CB 0.239 19.322 19.000 0.138 0.000 0.840 60 A HN 0.764 nan 8.150 nan 0.000 0.463 61 E N -0.349 119.963 120.200 0.188 0.000 2.363 61 E HA 0.464 4.805 4.350 -0.015 0.000 0.281 61 E C -1.510 175.190 176.600 0.167 0.000 0.953 61 E CA -0.404 56.107 56.400 0.185 0.000 0.778 61 E CB 1.644 31.480 29.700 0.225 0.000 1.220 61 E HN 0.236 nan 8.360 nan 0.000 0.431 62 S N 2.302 118.062 115.700 0.100 0.000 2.542 62 S HA 0.688 5.149 4.470 -0.015 0.000 0.293 62 S C -1.000 173.530 174.600 -0.117 0.000 1.089 62 S CA -0.835 57.368 58.200 0.005 0.000 0.961 62 S CB 1.707 64.988 63.200 0.134 0.000 1.062 62 S HN 0.628 nan 8.310 nan 0.000 0.483 63 H N -0.104 118.663 119.070 -0.504 0.000 3.029 63 H HA 0.716 5.274 4.556 0.003 0.000 0.358 63 H C -1.182 173.890 175.328 -0.427 0.000 1.129 63 H CA 0.109 55.850 56.048 -0.511 0.000 1.230 63 H CB 1.532 30.784 29.762 -0.849 0.000 1.827 63 H HN 1.161 nan 8.280 nan 0.000 0.530 64 A N 4.515 126.798 122.820 -0.895 0.000 2.594 64 A HA 0.648 4.959 4.320 -0.015 0.000 0.295 64 A C -1.645 175.269 177.584 -1.117 0.000 1.071 64 A CA -0.649 50.833 52.037 -0.924 0.000 0.685 64 A CB 1.262 19.822 19.000 -0.733 0.000 1.285 64 A HN 0.560 nan 8.150 nan 0.000 0.405 65 I N 1.357 121.330 120.570 -0.994 0.000 2.447 65 I HA 0.337 4.498 4.170 -0.015 0.000 0.287 65 I C -1.569 174.009 176.117 -0.898 0.000 1.023 65 I CA -0.413 60.408 61.300 -0.797 0.000 1.083 65 I CB 1.680 39.348 38.000 -0.554 0.000 1.245 65 I HN 0.641 nan 8.210 nan 0.000 0.434 66 Y N 4.828 124.890 120.300 -0.396 0.000 2.491 66 Y HA 0.329 4.872 4.550 -0.011 0.000 0.334 66 Y C 1.260 177.027 175.900 -0.221 0.000 0.969 66 Y CA -0.705 57.211 58.100 -0.306 0.000 1.241 66 Y CB 0.221 38.542 38.460 -0.231 0.000 1.105 66 Y HN 0.493 nan 8.280 nan 0.000 0.503 67 H N 2.167 121.284 119.070 0.078 0.000 2.372 67 H HA 0.218 4.763 4.556 -0.018 0.000 0.301 67 H C 0.362 175.738 175.328 0.080 0.000 1.065 67 H CA 0.931 57.016 56.048 0.061 0.000 1.364 67 H CB 0.491 30.273 29.762 0.033 0.000 1.406 67 H HN 0.453 nan 8.280 nan 0.000 0.521 68 R N 0.477 121.109 120.500 0.220 0.000 2.740 68 R HA 0.331 4.662 4.340 -0.015 0.000 0.273 68 R C -2.660 173.746 176.300 0.175 0.000 0.998 68 R CA -1.818 54.380 56.100 0.163 0.000 0.900 68 R CB 2.256 32.638 30.300 0.136 0.000 1.223 68 R HN 0.058 nan 8.270 nan 0.000 0.466 69 P HA 0.188 nan 4.420 nan 0.000 0.276 69 P C -0.575 176.816 177.300 0.152 0.000 1.252 69 P CA -0.470 62.728 63.100 0.163 0.000 0.802 69 P CB 1.051 32.817 31.700 0.109 0.000 1.035 70 V N -1.900 118.113 119.914 0.165 0.000 2.864 70 V HA 0.699 4.810 4.120 -0.015 0.000 0.314 70 V C -0.366 175.752 176.094 0.040 0.000 1.073 70 V CA -0.853 61.497 62.300 0.084 0.000 0.956 70 V CB 2.047 33.900 31.823 0.051 0.000 1.023 70 V HN 0.437 nan 8.190 nan 0.000 0.435 71 K N 1.883 122.287 120.400 0.005 0.000 2.395 71 K HA 0.623 4.934 4.320 -0.015 0.000 0.245 71 K C -1.243 175.338 176.600 -0.032 0.000 1.017 71 K CA -1.201 55.082 56.287 -0.006 0.000 0.852 71 K CB 2.252 34.753 32.500 0.002 0.000 1.311 71 K HN 0.702 nan 8.250 nan 0.000 0.452 72 L N 1.399 122.600 121.223 -0.037 0.000 2.559 72 L HA 0.099 4.430 4.340 -0.015 0.000 0.274 72 L C 0.935 177.772 176.870 -0.055 0.000 1.205 72 L CA 2.010 56.816 54.840 -0.057 0.000 0.907 72 L CB -0.494 41.534 42.059 -0.050 0.000 1.153 72 L HN 0.948 nan 8.230 nan 0.000 0.490 73 G N 2.601 111.359 108.800 -0.070 0.000 2.176 73 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.253 73 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.253 73 G C 0.192 175.054 174.900 -0.063 0.000 0.979 73 G CA 0.190 45.252 45.100 -0.063 0.000 0.641 73 G HN 0.701 nan 8.290 nan 0.000 0.530 74 D N 1.043 121.403 120.400 -0.066 0.000 2.414 74 D HA 0.372 5.002 4.640 -0.015 0.000 0.242 74 D C 0.719 176.960 176.300 -0.099 0.000 1.129 74 D CA 0.400 54.358 54.000 -0.071 0.000 0.885 74 D CB 0.654 41.415 40.800 -0.065 0.000 1.198 74 D HN 0.318 nan 8.370 nan 0.000 0.437 75 K N 2.241 122.584 120.400 -0.094 0.000 2.248 75 K HA 0.386 4.697 4.320 -0.015 0.000 0.281 75 K C -0.275 176.247 176.600 -0.130 0.000 1.054 75 K CA -0.437 55.781 56.287 -0.115 0.000 0.903 75 K CB 0.972 33.416 32.500 -0.094 0.000 1.077 75 K HN 0.235 nan 8.250 nan 0.000 0.474 76 L N 1.833 122.946 121.223 -0.184 0.000 2.334 76 L HA 0.461 4.792 4.340 -0.015 0.000 0.272 76 L C 0.010 176.790 176.870 -0.149 0.000 1.020 76 L CA -0.876 53.851 54.840 -0.188 0.000 0.812 76 L CB 1.967 43.821 42.059 -0.341 0.000 1.264 76 L HN 0.521 nan 8.230 nan 0.000 0.439 77 T N 1.392 115.896 114.554 -0.085 0.000 2.792 77 T HA 0.499 4.840 4.350 -0.015 0.000 0.280 77 T C -0.367 174.353 174.700 0.034 0.000 0.990 77 T CA -0.450 61.623 62.100 -0.045 0.000 0.960 77 T CB 1.780 70.627 68.868 -0.035 0.000 0.939 77 T HN 0.202 nan 8.240 nan 0.000 0.439 78 V N 5.096 125.074 119.914 0.108 0.000 2.370 78 V HA 0.454 4.565 4.120 -0.015 0.000 0.283 78 V C -0.146 176.069 176.094 0.202 0.000 1.023 78 V CA -0.893 61.530 62.300 0.205 0.000 0.857 78 V CB 1.072 33.073 31.823 0.296 0.000 0.985 78 V HN 0.732 nan 8.190 nan 0.000 0.443 79 L N 5.525 126.860 121.223 0.187 0.000 2.295 79 L HA 0.594 4.925 4.340 -0.015 0.000 0.285 79 L C -0.603 176.383 176.870 0.193 0.000 1.035 79 L CA -0.595 54.339 54.840 0.157 0.000 0.806 79 L CB 1.578 43.700 42.059 0.105 0.000 1.214 79 L HN 0.438 nan 8.230 nan 0.000 0.426 80 L N 3.569 124.897 121.223 0.175 0.000 2.322 80 L HA 0.438 4.769 4.340 -0.015 0.000 0.281 80 L C -0.535 176.344 176.870 0.015 0.000 1.014 80 L CA -0.096 54.808 54.840 0.108 0.000 0.815 80 L CB 1.533 43.600 42.059 0.014 0.000 1.247 80 L HN 0.563 nan 8.230 nan 0.000 0.421 81 N N 5.967 124.675 118.700 0.012 0.000 2.776 81 N HA 0.489 5.220 4.740 -0.015 0.000 0.245 81 N C -2.745 172.713 175.510 -0.086 0.000 1.121 81 N CA -1.717 51.304 53.050 -0.048 0.000 0.852 81 N CB 1.238 39.709 38.487 -0.027 0.000 1.142 81 N HN 0.310 nan 8.380 nan 0.000 0.514 82 P HA 0.171 nan 4.420 nan 0.000 0.274 82 P C -1.120 176.031 177.300 -0.248 0.000 1.231 82 P CA -0.130 62.809 63.100 -0.268 0.000 0.790 82 P CB 1.001 32.526 31.700 -0.291 0.000 0.951 83 K N 2.853 123.057 120.400 -0.325 0.000 2.695 83 K HA 0.360 4.671 4.320 -0.015 0.000 0.255 83 K C -0.765 175.699 176.600 -0.227 0.000 1.016 83 K CA -0.517 55.640 56.287 -0.216 0.000 0.928 83 K CB 0.844 33.232 32.500 -0.186 0.000 1.235 83 K HN 0.353 nan 8.250 nan 0.000 0.467 84 I N 6.487 126.963 120.570 -0.157 0.000 2.517 84 I HA -0.007 4.154 4.170 -0.015 0.000 0.285 84 I C 1.109 177.169 176.117 -0.096 0.000 1.106 84 I CA -0.069 61.157 61.300 -0.122 0.000 1.402 84 I CB 0.756 38.717 38.000 -0.066 0.000 1.399 84 I HN 0.667 nan 8.210 nan 0.000 0.535 85 L N 5.109 126.279 121.223 -0.089 0.000 2.357 85 L HA 0.124 4.455 4.340 -0.015 0.000 0.211 85 L C 0.785 177.631 176.870 -0.041 0.000 1.075 85 L CA 0.357 55.156 54.840 -0.070 0.000 0.830 85 L CB -0.167 41.847 42.059 -0.074 0.000 0.996 85 L HN 0.816 nan 8.230 nan 0.000 0.467 86 S N -3.113 112.572 115.700 -0.025 0.000 2.656 86 S HA 0.173 4.634 4.470 -0.015 0.000 0.265 86 S C -0.090 174.513 174.600 0.005 0.000 1.132 86 S CA -0.727 57.466 58.200 -0.011 0.000 0.819 86 S CB 0.749 63.944 63.200 -0.009 0.000 1.119 86 S HN -0.088 nan 8.310 nan 0.000 0.476 87 N N 0.790 119.494 118.700 0.008 0.000 2.334 87 N HA -0.012 4.719 4.740 -0.015 0.000 0.187 87 N C 1.012 176.540 175.510 0.030 0.000 1.016 87 N CA 1.438 54.498 53.050 0.018 0.000 0.879 87 N CB -0.367 38.124 38.487 0.007 0.000 0.965 87 N HN 0.612 nan 8.380 nan 0.000 0.438 88 K N -1.299 119.117 120.400 0.026 0.000 2.380 88 K HA 0.129 4.440 4.320 -0.015 0.000 0.198 88 K C 0.004 176.652 176.600 0.081 0.000 1.070 88 K CA 0.313 56.621 56.287 0.035 0.000 1.040 88 K CB 0.900 33.402 32.500 0.003 0.000 0.903 88 K HN 0.141 nan 8.250 nan 0.000 0.549 89 T N -0.798 113.794 114.554 0.063 0.000 2.881 89 T HA 0.634 4.975 4.350 -0.015 0.000 0.290 89 T C -0.446 174.250 174.700 -0.005 0.000 1.000 89 T CA -0.789 61.344 62.100 0.056 0.000 0.978 89 T CB 1.297 70.179 68.868 0.023 0.000 0.997 89 T HN -0.064 nan 8.240 nan 0.000 0.443 90 I N 2.278 122.822 120.570 -0.044 0.000 2.465 90 I HA 0.482 4.643 4.170 -0.015 0.000 0.291 90 I C -0.079 175.834 176.117 -0.341 0.000 1.014 90 I CA -1.005 60.125 61.300 -0.282 0.000 1.093 90 I CB 2.353 40.036 38.000 -0.527 0.000 1.267 90 I HN 0.571 nan 8.210 nan 0.000 0.431 91 K N 5.973 126.147 120.400 -0.375 0.000 2.263 91 K HA 0.459 4.770 4.320 -0.015 0.000 0.272 91 K C -1.505 174.866 176.600 -0.383 0.000 1.033 91 K CA -0.445 55.681 56.287 -0.269 0.000 0.884 91 K CB 0.655 33.013 32.500 -0.237 0.000 1.107 91 K HN 0.352 nan 8.250 nan 0.000 0.460 92 F N 3.668 123.614 119.950 -0.007 0.000 2.313 92 F HA 0.237 4.755 4.527 -0.015 0.000 0.369 92 F C 0.302 176.146 175.800 0.074 0.000 1.109 92 F CA -0.556 57.429 58.000 -0.026 0.000 1.132 92 F CB 1.027 39.988 39.000 -0.065 0.000 1.291 92 F HN 0.426 nan 8.300 nan 0.000 0.496 93 E N 3.949 124.249 120.200 0.167 0.000 2.301 93 E HA 0.479 4.820 4.350 -0.015 0.000 0.275 93 E C -0.914 175.801 176.600 0.192 0.000 1.030 93 E CA -0.525 55.945 56.400 0.115 0.000 0.852 93 E CB 1.283 30.983 29.700 -0.001 0.000 1.060 93 E HN 0.440 nan 8.360 nan 0.000 0.401 94 F N -0.538 119.446 119.950 0.055 0.000 2.613 94 F HA 0.600 5.122 4.527 -0.009 0.000 0.310 94 F C -1.052 174.793 175.800 0.075 0.000 1.085 94 F CA -1.308 56.732 58.000 0.067 0.000 0.945 94 F CB 1.229 40.283 39.000 0.090 0.000 1.298 94 F HN 0.166 nan 8.300 nan 0.000 0.455 95 K N 1.552 122.091 120.400 0.231 0.000 2.426 95 K HA 0.819 5.130 4.320 -0.015 0.000 0.251 95 K C -1.962 174.803 176.600 0.274 0.000 0.941 95 K CA -1.135 55.258 56.287 0.176 0.000 0.808 95 K CB 2.794 35.342 32.500 0.080 0.000 1.265 95 K HN 0.551 nan 8.250 nan 0.000 0.432 96 V N 3.246 123.318 119.914 0.263 0.000 2.417 96 V HA 0.404 4.515 4.120 -0.015 0.000 0.291 96 V C -0.511 175.663 176.094 0.133 0.000 1.024 96 V CA -0.860 61.567 62.300 0.211 0.000 0.861 96 V CB 1.184 33.169 31.823 0.271 0.000 0.985 96 V HN 0.581 nan 8.190 nan 0.000 0.436 97 L N 4.360 125.628 121.223 0.074 0.000 2.346 97 L HA 0.703 5.033 4.340 -0.015 0.000 0.274 97 L C -0.332 176.543 176.870 0.009 0.000 1.007 97 L CA -0.677 54.189 54.840 0.043 0.000 0.818 97 L CB 1.756 43.831 42.059 0.027 0.000 1.284 97 L HN 0.550 nan 8.230 nan 0.000 0.424 98 K N 2.602 123.008 120.400 0.012 0.000 2.463 98 K HA 0.219 4.530 4.320 -0.015 0.000 0.255 98 K C -0.796 175.800 176.600 -0.007 0.000 0.942 98 K CA -0.422 55.859 56.287 -0.010 0.000 0.814 98 K CB 1.189 33.687 32.500 -0.004 0.000 1.122 98 K HN 0.718 nan 8.250 nan 0.000 0.425 99 D N 3.475 123.864 120.400 -0.019 0.000 2.772 99 D HA -0.176 4.455 4.640 -0.015 0.000 0.233 99 D C 0.535 176.828 176.300 -0.012 0.000 1.143 99 D CA 1.584 55.574 54.000 -0.016 0.000 0.700 99 D CB -0.918 39.876 40.800 -0.012 0.000 1.076 99 D HN 1.146 nan 8.370 nan 0.000 0.430 100 G N 0.158 108.951 108.800 -0.012 0.000 2.168 100 G HA2 -0.335 3.616 3.960 -0.015 0.000 0.263 100 G HA3 -0.335 3.616 3.960 -0.015 0.000 0.263 100 G C 0.028 174.926 174.900 -0.002 0.000 0.977 100 G CA 0.912 46.007 45.100 -0.008 0.000 0.659 100 G HN 0.528 nan 8.290 nan 0.000 0.533 101 E N -0.608 119.594 120.200 0.004 0.000 2.187 101 E HA 0.541 4.882 4.350 -0.015 0.000 0.268 101 E C -0.184 176.431 176.600 0.025 0.000 0.896 101 E CA -1.190 55.215 56.400 0.007 0.000 0.766 101 E CB 2.187 31.891 29.700 0.007 0.000 1.142 101 E HN 0.177 nan 8.360 nan 0.000 0.408 102 L N 3.053 124.288 121.223 0.020 0.000 2.513 102 L HA 0.014 4.345 4.340 -0.015 0.000 0.272 102 L C 1.036 177.968 176.870 0.104 0.000 1.187 102 L CA 1.065 55.937 54.840 0.053 0.000 0.895 102 L CB 0.609 42.675 42.059 0.013 0.000 1.147 102 L HN 0.773 nan 8.230 nan 0.000 0.483 103 T N -0.552 114.096 114.554 0.156 0.000 3.018 103 T HA 0.291 4.632 4.350 -0.015 0.000 0.246 103 T C 0.569 175.417 174.700 0.246 0.000 1.026 103 T CA 0.620 62.843 62.100 0.206 0.000 1.081 103 T CB 0.083 69.067 68.868 0.193 0.000 0.970 103 T HN 0.616 nan 8.240 nan 0.000 0.475 104 T N 0.682 115.364 114.554 0.213 0.000 2.868 104 T HA 0.688 5.029 4.350 -0.015 0.000 0.306 104 T C -1.857 172.857 174.700 0.023 0.000 1.224 104 T CA -0.818 61.325 62.100 0.073 0.000 1.012 104 T CB 2.954 71.925 68.868 0.171 0.000 1.221 104 T HN 0.378 nan 8.240 nan 0.000 0.499 105 E N -0.243 119.822 120.200 -0.226 0.000 2.397 105 E HA 0.573 4.914 4.350 -0.015 0.000 0.293 105 E C -0.754 175.463 176.600 -0.638 0.000 0.930 105 E CA -0.517 55.681 56.400 -0.338 0.000 0.793 105 E CB 1.210 30.843 29.700 -0.113 0.000 1.259 105 E HN 1.077 nan 8.360 nan 0.000 0.406 106 G N 1.872 110.050 108.800 -1.038 0.000 2.341 106 G HA2 0.487 4.438 3.960 -0.015 0.000 0.299 106 G HA3 0.487 4.438 3.960 -0.015 0.000 0.299 106 G C -2.041 172.311 174.900 -0.913 0.000 1.274 106 G CA -0.062 44.447 45.100 -0.985 0.000 0.853 106 G HN 0.683 nan 8.290 nan 0.000 0.493 107 Y N -1.996 118.088 120.300 -0.360 0.000 2.641 107 Y HA 0.746 5.281 4.550 -0.024 0.000 0.333 107 Y C -0.843 175.102 175.900 0.074 0.000 1.174 107 Y CA -1.244 56.830 58.100 -0.043 0.000 1.057 107 Y CB 1.169 39.590 38.460 -0.063 0.000 1.322 107 Y HN 1.368 nan 8.280 nan 0.000 0.457 108 V N 0.811 120.875 119.914 0.251 0.000 2.680 108 V HA 0.717 4.828 4.120 -0.015 0.000 0.309 108 V C -0.894 175.412 176.094 0.354 0.000 1.052 108 V CA -1.001 61.431 62.300 0.218 0.000 0.908 108 V CB 1.926 33.778 31.823 0.048 0.000 1.001 108 V HN 0.789 nan 8.190 nan 0.000 0.431 109 I N 3.568 124.333 120.570 0.324 0.000 2.331 109 I HA 0.483 4.644 4.170 -0.015 0.000 0.292 109 I C 0.051 176.314 176.117 0.242 0.000 0.998 109 I CA -0.044 61.389 61.300 0.222 0.000 1.267 109 I CB 1.230 39.338 38.000 0.181 0.000 1.386 109 I HN 0.819 nan 8.210 nan 0.000 0.476 110 Q N 6.158 126.110 119.800 0.253 0.000 2.337 110 Q HA 0.636 4.967 4.340 -0.015 0.000 0.266 110 Q C -0.913 175.273 176.000 0.311 0.000 1.023 110 Q CA -0.757 55.246 55.803 0.333 0.000 0.829 110 Q CB 3.293 32.314 28.738 0.472 0.000 1.306 110 Q HN 0.513 nan 8.270 nan 0.000 0.449 111 I N 1.411 122.151 120.570 0.283 0.000 2.404 111 I HA 0.406 4.567 4.170 -0.015 0.000 0.293 111 I C -0.032 176.171 176.117 0.143 0.000 0.992 111 I CA -0.864 60.546 61.300 0.183 0.000 1.149 111 I CB 1.763 39.803 38.000 0.067 0.000 1.315 111 I HN 0.587 nan 8.210 nan 0.000 0.446 112 A N 8.008 130.851 122.820 0.039 0.000 2.454 112 A HA 0.568 4.879 4.320 -0.015 0.000 0.260 112 A C -0.227 177.202 177.584 -0.259 0.000 1.106 112 A CA -0.052 51.783 52.037 -0.336 0.000 0.780 112 A CB -0.131 18.678 19.000 -0.318 0.000 1.044 112 A HN 0.746 nan 8.150 nan 0.000 0.498 113 I N 0.212 120.583 120.570 -0.331 0.000 2.785 113 I HA 0.515 4.676 4.170 -0.015 0.000 0.302 113 I C -0.397 175.498 176.117 -0.369 0.000 1.069 113 I CA -1.110 59.969 61.300 -0.367 0.000 1.045 113 I CB 2.140 39.790 38.000 -0.583 0.000 1.236 113 I HN 0.461 nan 8.210 nan 0.000 0.429 114 N N 6.117 124.622 118.700 -0.326 0.000 2.406 114 N HA 0.326 5.057 4.740 -0.015 0.000 0.251 114 N C -1.803 173.485 175.510 -0.370 0.000 1.069 114 N CA -2.363 50.507 53.050 -0.299 0.000 0.947 114 N CB 1.286 39.662 38.487 -0.185 0.000 1.111 114 N HN 0.509 nan 8.380 nan 0.000 0.497 115 P HA -0.060 nan 4.420 nan 0.000 0.225 115 P C 0.587 177.770 177.300 -0.195 0.000 1.156 115 P CA 0.869 63.660 63.100 -0.514 0.000 0.787 115 P CB 0.608 31.476 31.700 -1.387 0.000 0.802 116 K N 0.389 120.671 120.400 -0.197 0.000 2.103 116 K HA -0.084 4.227 4.320 -0.015 0.000 0.207 116 K C 2.111 178.691 176.600 -0.032 0.000 1.048 116 K CA 1.631 57.862 56.287 -0.093 0.000 0.930 116 K CB -0.413 32.037 32.500 -0.084 0.000 0.716 116 K HN 0.343 nan 8.250 nan 0.000 0.444 117 I N -5.509 115.045 120.570 -0.027 0.000 4.139 117 I HA 0.121 4.282 4.170 -0.015 0.000 0.335 117 I C 0.041 176.226 176.117 0.114 0.000 1.327 117 I CA -0.666 60.646 61.300 0.020 0.000 1.112 117 I CB 0.245 38.236 38.000 -0.015 0.000 1.058 117 I HN 0.225 nan 8.210 nan 0.000 0.396 118 W N 3.863 125.076 121.300 -0.144 0.000 6.111 118 W HA -0.225 4.426 4.660 -0.015 0.000 0.409 118 W C -0.993 175.482 176.519 -0.073 0.000 1.586 118 W CA 0.775 58.048 57.345 -0.120 0.000 1.027 118 W CB -0.463 28.943 29.460 -0.090 0.000 2.784 118 W HN 0.342 nan 8.180 nan 0.000 1.485 119 K N 0.439 120.720 120.400 -0.198 0.000 2.512 119 K HA 0.339 4.650 4.320 -0.015 0.000 0.263 119 K C 0.305 176.775 176.600 -0.216 0.000 0.966 119 K CA -0.117 56.076 56.287 -0.156 0.000 0.851 119 K CB 1.423 33.884 32.500 -0.066 0.000 1.395 119 K HN 0.007 nan 8.250 nan 0.000 0.440 120 S N 0.013 115.614 115.700 -0.164 0.000 2.572 120 S HA 0.282 4.743 4.470 -0.015 0.000 0.279 120 S C 0.175 174.704 174.600 -0.119 0.000 1.341 120 S CA 0.003 58.115 58.200 -0.147 0.000 1.043 120 S CB 0.808 63.956 63.200 -0.088 0.000 0.887 120 S HN 0.520 nan 8.310 nan 0.000 0.516 121 T N 1.139 115.619 114.554 -0.123 0.000 2.900 121 T HA 0.384 4.724 4.350 -0.015 0.000 0.303 121 T C -0.698 173.955 174.700 -0.078 0.000 1.142 121 T CA -0.682 61.357 62.100 -0.103 0.000 1.007 121 T CB 1.448 70.237 68.868 -0.133 0.000 1.156 121 T HN 0.820 nan 8.240 nan 0.000 0.490 125 K N 0.697 121.114 120.400 0.028 0.000 2.057 125 K HA -0.117 4.194 4.320 -0.015 0.000 0.207 125 K C 2.012 178.630 176.600 0.029 0.000 1.049 125 K CA 2.940 59.243 56.287 0.026 0.000 0.931 125 K CB -0.801 31.709 32.500 0.017 0.000 0.714 125 K HN 0.713 nan 8.250 nan 0.000 0.440 126 E N 0.882 121.098 120.200 0.027 0.000 2.068 126 E HA -0.155 4.186 4.350 -0.015 0.000 0.207 126 E C 1.419 178.038 176.600 0.032 0.000 1.032 126 E CA 1.931 58.346 56.400 0.026 0.000 0.839 126 E CB -0.893 28.822 29.700 0.024 0.000 0.758 126 E HN 0.714 nan 8.360 nan 0.000 0.457 130 K N 0.000 120.412 120.400 0.021 0.000 2.780 130 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 130 K CA 0.000 56.291 56.287 0.007 0.000 0.838 130 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543