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 2gy9_1_H DATA FIRST_RESID 2 DATA SEQUENCE MQDPIADMLT RIRNGQAANK AAVTMPSSKL KVAIANVLKE EGFIEDFKVE DATA SEQUENCE GDTKPELELT LKYFQGKAVV ESIQRVSRPG LRIYKRKDEL PKVMAGLGIA DATA SEQUENCE VVSTSKGVMT DRAARQAGLG GEIICYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.296 176.300 -0.007 0.000 1.140 2 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 2 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 3 Q N 0.010 119.805 119.800 -0.009 0.000 2.083 3 Q HA 0.042 4.382 4.340 0.000 0.000 0.198 3 Q C -0.450 175.542 176.000 -0.014 0.000 0.969 3 Q CA 1.528 57.325 55.803 -0.010 0.000 0.838 3 Q CB 0.231 28.963 28.738 -0.011 0.000 0.900 3 Q HN 0.539 nan 8.270 nan 0.000 0.436 4 D N -1.318 119.072 120.400 -0.017 0.000 2.586 4 D HA 0.183 4.823 4.640 0.000 0.000 0.254 4 D C -2.257 174.028 176.300 -0.024 0.000 1.248 4 D CA -1.802 52.185 54.000 -0.023 0.000 0.843 4 D CB 1.065 41.848 40.800 -0.029 0.000 1.332 4 D HN -0.233 nan 8.370 nan 0.000 0.523 5 P HA -0.196 nan 4.420 nan 0.000 0.218 5 P C 1.308 178.591 177.300 -0.029 0.000 1.154 5 P CA 0.924 64.012 63.100 -0.021 0.000 0.872 5 P CB 0.273 31.963 31.700 -0.017 0.000 0.790 6 I N -0.452 120.096 120.570 -0.036 0.000 2.208 6 I HA -0.235 3.935 4.170 0.000 0.000 0.245 6 I C 2.395 178.481 176.117 -0.052 0.000 1.097 6 I CA 1.795 63.066 61.300 -0.049 0.000 1.363 6 I CB -1.549 36.417 38.000 -0.057 0.000 1.051 6 I HN -0.112 nan 8.210 nan 0.000 0.413 7 A N -0.026 122.766 122.820 -0.047 0.000 1.902 7 A HA -0.280 4.040 4.320 0.000 0.000 0.217 7 A C 2.072 179.634 177.584 -0.036 0.000 1.181 7 A CA 2.145 54.155 52.037 -0.045 0.000 0.623 7 A CB -0.956 18.020 19.000 -0.040 0.000 0.818 7 A HN 0.469 nan 8.150 nan 0.000 0.443 8 D N -0.658 119.724 120.400 -0.029 0.000 2.087 8 D HA -0.245 4.395 4.640 0.000 0.000 0.192 8 D C 1.998 178.285 176.300 -0.023 0.000 0.993 8 D CA 2.034 56.022 54.000 -0.021 0.000 0.828 8 D CB -0.284 40.506 40.800 -0.016 0.000 0.968 8 D HN 0.397 nan 8.370 nan 0.000 0.448 9 M N -0.085 119.498 119.600 -0.028 0.000 2.088 9 M HA -0.211 4.269 4.480 0.000 0.000 0.256 9 M C 2.295 178.572 176.300 -0.038 0.000 1.071 9 M CA 1.543 56.824 55.300 -0.031 0.000 1.097 9 M CB -0.340 32.235 32.600 -0.041 0.000 1.315 9 M HN 0.317 nan 8.290 nan 0.000 0.406 10 L N -0.341 120.852 121.223 -0.049 0.000 2.043 10 L HA -0.245 4.095 4.340 0.000 0.000 0.212 10 L C 2.047 178.892 176.870 -0.042 0.000 1.075 10 L CA 2.123 56.928 54.840 -0.058 0.000 0.752 10 L CB -0.531 41.487 42.059 -0.069 0.000 0.891 10 L HN 0.394 nan 8.230 nan 0.000 0.432 11 T N -0.434 114.102 114.554 -0.030 0.000 2.777 11 T HA -0.144 4.206 4.350 0.000 0.000 0.266 11 T C 1.832 176.527 174.700 -0.008 0.000 1.040 11 T CA 1.339 63.428 62.100 -0.018 0.000 1.141 11 T CB -0.207 68.653 68.868 -0.014 0.000 0.868 11 T HN 0.401 nan 8.240 nan 0.000 0.444 12 R N 0.568 121.064 120.500 -0.007 0.000 2.193 12 R HA 0.009 4.349 4.340 0.000 0.000 0.229 12 R C 1.824 178.130 176.300 0.011 0.000 1.110 12 R CA 0.796 56.898 56.100 0.004 0.000 0.988 12 R CB -0.280 30.022 30.300 0.003 0.000 0.871 12 R HN 0.361 nan 8.270 nan 0.000 0.458 13 I N -0.040 120.530 120.570 -0.001 0.000 2.731 13 I HA -0.064 4.106 4.170 0.000 0.000 0.260 13 I C 2.410 178.535 176.117 0.013 0.000 1.138 13 I CA 0.770 62.072 61.300 0.003 0.000 1.461 13 I CB -0.946 37.040 38.000 -0.024 0.000 1.128 13 I HN 0.119 nan 8.210 nan 0.000 0.438 14 R N 1.438 121.939 120.500 0.001 0.000 2.081 14 R HA -0.172 4.168 4.340 0.000 0.000 0.235 14 R C 2.064 178.384 176.300 0.033 0.000 1.131 14 R CA 1.582 57.688 56.100 0.009 0.000 0.960 14 R CB -0.201 30.095 30.300 -0.006 0.000 0.856 14 R HN 0.287 nan 8.270 nan 0.000 0.436 15 N N -0.030 118.687 118.700 0.028 0.000 2.354 15 N HA -0.068 4.672 4.740 0.000 0.000 0.179 15 N C 1.632 177.173 175.510 0.050 0.000 1.021 15 N CA 1.239 54.308 53.050 0.033 0.000 0.887 15 N CB -0.036 38.464 38.487 0.021 0.000 0.974 15 N HN 0.371 nan 8.380 nan 0.000 0.437 16 G N 1.020 109.856 108.800 0.061 0.000 2.403 16 G HA2 -0.253 3.708 3.960 0.000 0.000 0.216 16 G HA3 -0.253 3.708 3.960 0.000 0.000 0.216 16 G C 1.497 176.490 174.900 0.156 0.000 1.154 16 G CA 0.840 45.992 45.100 0.087 0.000 0.784 16 G HN 0.609 nan 8.290 nan 0.000 0.538 17 Q N 0.104 120.017 119.800 0.189 0.000 2.172 17 Q HA 0.239 4.579 4.340 0.000 0.000 0.200 17 Q C 2.547 178.720 176.000 0.288 0.000 0.964 17 Q CA 1.293 57.324 55.803 0.381 0.000 0.855 17 Q CB -0.410 28.473 28.738 0.241 0.000 0.918 17 Q HN 0.308 nan 8.270 nan 0.000 0.444 18 A N 1.556 124.461 122.820 0.141 0.000 1.972 18 A HA 0.027 4.347 4.320 0.000 0.000 0.219 18 A C 2.271 179.872 177.584 0.028 0.000 1.169 18 A CA 1.548 53.631 52.037 0.077 0.000 0.635 18 A CB -0.646 18.384 19.000 0.050 0.000 0.810 18 A HN 0.550 nan 8.150 nan 0.000 0.446 19 A N -1.230 121.606 122.820 0.025 0.000 2.275 19 A HA 0.231 4.551 4.320 0.000 0.000 0.212 19 A C 0.638 178.176 177.584 -0.077 0.000 1.201 19 A CA 0.355 52.382 52.037 -0.016 0.000 0.843 19 A CB -0.331 18.671 19.000 0.004 0.000 0.873 19 A HN 0.502 nan 8.150 nan 0.000 0.492 20 N N 0.086 118.707 118.700 -0.132 0.000 2.738 20 N HA -0.130 4.610 4.740 0.000 0.000 0.249 20 N C -0.802 174.590 175.510 -0.195 0.000 1.047 20 N CA 1.081 53.843 53.050 -0.480 0.000 0.707 20 N CB -1.121 37.026 38.487 -0.566 0.000 0.937 20 N HN 0.666 nan 8.380 nan 0.000 0.545 21 K N 0.108 120.542 120.400 0.057 0.000 2.218 21 K HA 0.474 4.794 4.320 0.000 0.000 0.276 21 K C 1.370 178.078 176.600 0.181 0.000 1.022 21 K CA 0.211 56.552 56.287 0.090 0.000 0.946 21 K CB 0.790 33.344 32.500 0.090 0.000 1.000 21 K HN 0.206 nan 8.250 nan 0.000 0.468 22 A N 2.419 125.312 122.820 0.122 0.000 1.858 22 A HA -0.001 4.319 4.320 0.000 0.000 0.216 22 A C 0.793 178.453 177.584 0.127 0.000 1.190 22 A CA 1.782 53.901 52.037 0.138 0.000 0.617 22 A CB -0.168 18.882 19.000 0.083 0.000 0.827 22 A HN 0.733 nan 8.150 nan 0.000 0.443 23 A N -2.076 120.801 122.820 0.095 0.000 2.515 23 A HA 0.658 4.978 4.320 0.000 0.000 0.296 23 A C -1.112 176.515 177.584 0.072 0.000 1.094 23 A CA -0.405 51.680 52.037 0.081 0.000 0.718 23 A CB 1.581 20.620 19.000 0.065 0.000 1.307 23 A HN 0.613 nan 8.150 nan 0.000 0.408 24 V N 0.731 120.684 119.914 0.066 0.000 2.888 24 V HA 0.644 4.764 4.120 0.000 0.000 0.309 24 V C 0.125 176.249 176.094 0.050 0.000 1.114 24 V CA -0.226 62.106 62.300 0.054 0.000 0.940 24 V CB 2.221 34.075 31.823 0.051 0.000 1.021 24 V HN 1.210 nan 8.190 nan 0.000 0.426 25 T N 1.875 116.454 114.554 0.040 0.000 2.907 25 T HA 0.826 5.176 4.350 0.000 0.000 0.284 25 T C -0.504 174.214 174.700 0.030 0.000 1.004 25 T CA -0.631 61.492 62.100 0.039 0.000 1.063 25 T CB 1.785 70.672 68.868 0.032 0.000 0.992 25 T HN 0.565 nan 8.240 nan 0.000 0.483 26 M N 3.018 122.636 119.600 0.031 0.000 2.325 26 M HA 0.356 4.836 4.480 0.000 0.000 0.285 26 M C -2.966 173.348 176.300 0.022 0.000 1.119 26 M CA -2.178 53.134 55.300 0.020 0.000 0.959 26 M CB 2.432 35.039 32.600 0.011 0.000 1.737 26 M HN 0.495 nan 8.290 nan 0.000 0.486 27 P HA 0.032 nan 4.420 nan 0.000 0.258 27 P C -0.384 176.927 177.300 0.018 0.000 1.172 27 P CA 0.436 63.545 63.100 0.016 0.000 0.762 27 P CB 0.105 31.811 31.700 0.009 0.000 0.764 28 S N 2.169 117.886 115.700 0.028 0.000 2.569 28 S HA 0.276 4.746 4.470 0.000 0.000 0.274 28 S C 0.516 175.129 174.600 0.023 0.000 1.353 28 S CA 0.246 58.467 58.200 0.035 0.000 1.023 28 S CB 0.051 63.278 63.200 0.046 0.000 0.876 28 S HN 0.698 nan 8.310 nan 0.000 0.540 29 S N 0.076 115.789 115.700 0.023 0.000 2.639 29 S HA 0.173 4.643 4.470 0.000 0.000 0.319 29 S C 0.327 174.934 174.600 0.012 0.000 0.991 29 S CA -0.783 57.425 58.200 0.013 0.000 0.858 29 S CB 0.605 63.805 63.200 0.001 0.000 1.068 29 S HN 0.765 nan 8.310 nan 0.000 0.458 30 K N 3.253 123.662 120.400 0.016 0.000 2.077 30 K HA -0.152 4.168 4.320 0.000 0.000 0.213 30 K C 1.783 178.384 176.600 0.001 0.000 1.051 30 K CA 1.917 58.215 56.287 0.018 0.000 0.929 30 K CB -0.211 32.299 32.500 0.016 0.000 0.715 30 K HN 0.620 nan 8.250 nan 0.000 0.451 31 L N 1.243 122.461 121.223 -0.008 0.000 2.042 31 L HA -0.210 4.130 4.340 0.000 0.000 0.210 31 L C 1.954 178.799 176.870 -0.042 0.000 1.076 31 L CA 1.880 56.707 54.840 -0.021 0.000 0.749 31 L CB -0.772 41.275 42.059 -0.019 0.000 0.893 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 K N -0.222 120.152 120.400 -0.043 0.000 2.032 32 K HA -0.129 4.191 4.320 0.000 0.000 0.209 32 K C 2.133 178.659 176.600 -0.123 0.000 1.048 32 K CA 1.436 57.681 56.287 -0.071 0.000 0.927 32 K CB -1.003 31.468 32.500 -0.048 0.000 0.712 32 K HN 0.290 nan 8.250 nan 0.000 0.441 33 V N 1.859 121.719 119.914 -0.090 0.000 2.332 33 V HA -0.256 3.864 4.120 0.000 0.000 0.248 33 V C 2.552 178.548 176.094 -0.164 0.000 1.055 33 V CA 1.976 64.194 62.300 -0.138 0.000 1.038 33 V CB -0.972 30.891 31.823 0.066 0.000 0.651 33 V HN 0.311 nan 8.190 nan 0.000 0.450 34 A N 0.170 122.945 122.820 -0.075 0.000 1.908 34 A HA -0.177 4.143 4.320 0.000 0.000 0.218 34 A C 2.152 179.683 177.584 -0.089 0.000 1.181 34 A CA 1.924 53.928 52.037 -0.054 0.000 0.627 34 A CB -0.458 18.525 19.000 -0.028 0.000 0.818 34 A HN 0.421 nan 8.150 nan 0.000 0.445 35 I N -0.122 120.380 120.570 -0.113 0.000 2.133 35 I HA -0.201 3.969 4.170 0.000 0.000 0.238 35 I C 2.988 179.006 176.117 -0.165 0.000 1.074 35 I CA 1.421 62.651 61.300 -0.116 0.000 1.342 35 I CB -1.773 36.160 38.000 -0.112 0.000 1.053 35 I HN 0.351 nan 8.210 nan 0.000 0.404 36 A N 1.068 123.715 122.820 -0.288 0.000 2.042 36 A HA -0.267 4.053 4.320 0.000 0.000 0.222 36 A C 2.099 179.455 177.584 -0.381 0.000 1.167 36 A CA 2.208 53.981 52.037 -0.440 0.000 0.649 36 A CB -1.275 17.190 19.000 -0.891 0.000 0.809 36 A HN 0.599 nan 8.150 nan 0.000 0.457 37 N N -0.720 117.808 118.700 -0.287 0.000 2.120 37 N HA -0.123 4.617 4.740 0.000 0.000 0.188 37 N C 1.618 177.122 175.510 -0.010 0.000 1.024 37 N CA 1.221 54.224 53.050 -0.078 0.000 0.852 37 N CB -0.194 38.288 38.487 -0.009 0.000 1.003 37 N HN 0.331 nan 8.380 nan 0.000 0.424 38 V N 1.600 121.505 119.914 -0.015 0.000 2.548 38 V HA -0.084 4.036 4.120 0.000 0.000 0.249 38 V C 1.901 178.051 176.094 0.093 0.000 1.055 38 V CA 0.968 63.289 62.300 0.035 0.000 1.065 38 V CB -0.305 31.541 31.823 0.037 0.000 0.681 38 V HN 0.266 nan 8.190 nan 0.000 0.462 39 L N 1.053 122.327 121.223 0.085 0.000 2.083 39 L HA -0.156 4.184 4.340 0.000 0.000 0.209 39 L C 2.597 179.557 176.870 0.150 0.000 1.083 39 L CA 2.710 57.673 54.840 0.205 0.000 0.752 39 L CB -1.479 40.628 42.059 0.081 0.000 0.899 39 L HN 0.579 nan 8.230 nan 0.000 0.433 40 K N -0.795 119.650 120.400 0.075 0.000 2.062 40 K HA -0.112 4.208 4.320 0.000 0.000 0.205 40 K C 1.681 178.299 176.600 0.030 0.000 1.051 40 K CA 0.816 57.148 56.287 0.075 0.000 0.941 40 K CB -0.208 32.376 32.500 0.141 0.000 0.719 40 K HN 0.109 nan 8.250 nan 0.000 0.440 41 E N 1.340 121.557 120.200 0.027 0.000 2.072 41 E HA -0.134 4.216 4.350 0.000 0.000 0.191 41 E C 2.002 178.566 176.600 -0.061 0.000 0.985 41 E CA 0.996 57.394 56.400 -0.003 0.000 0.801 41 E CB -0.050 29.657 29.700 0.012 0.000 0.750 41 E HN 0.408 nan 8.360 nan 0.000 0.452 42 E N -0.308 119.840 120.200 -0.087 0.000 2.204 42 E HA -0.056 4.294 4.350 0.000 0.000 0.194 42 E C 1.165 177.493 176.600 -0.454 0.000 0.989 42 E CA 0.946 57.193 56.400 -0.256 0.000 0.824 42 E CB 0.054 29.601 29.700 -0.255 0.000 0.756 42 E HN 0.400 nan 8.360 nan 0.000 0.477 43 G N 0.317 108.918 108.800 -0.331 0.000 2.145 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.176 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.176 43 G C 0.430 175.142 174.900 -0.313 0.000 1.013 43 G CA 0.107 45.032 45.100 -0.292 0.000 0.689 43 G HN 0.188 nan 8.290 nan 0.000 0.506 44 F N 0.469 120.397 119.950 -0.037 0.000 2.473 44 F HA 0.423 4.950 4.527 0.000 0.000 0.294 44 F C 1.699 177.457 175.800 -0.071 0.000 1.103 44 F CA 0.738 58.706 58.000 -0.054 0.000 1.442 44 F CB 0.210 39.180 39.000 -0.049 0.000 1.097 44 F HN 0.471 nan 8.300 nan 0.000 0.547 45 I N -3.720 116.916 120.570 0.111 0.000 2.969 45 I HA 0.378 4.548 4.170 0.000 0.000 0.307 45 I C 0.940 177.086 176.117 0.048 0.000 1.149 45 I CA -0.808 60.524 61.300 0.054 0.000 1.008 45 I CB 2.020 40.060 38.000 0.067 0.000 1.232 45 I HN -0.122 nan 8.210 nan 0.000 0.435 46 E N 1.732 121.959 120.200 0.045 0.000 2.077 46 E HA -0.136 4.214 4.350 0.000 0.000 0.193 46 E C 0.051 176.699 176.600 0.080 0.000 0.989 46 E CA 2.102 58.533 56.400 0.052 0.000 0.800 46 E CB 0.334 30.065 29.700 0.052 0.000 0.746 46 E HN 0.886 nan 8.360 nan 0.000 0.452 47 D N -3.231 117.244 120.400 0.126 0.000 3.914 47 D HA 0.129 4.769 4.640 0.000 0.000 0.368 47 D C -1.725 174.779 176.300 0.340 0.000 1.605 47 D CA 0.104 54.238 54.000 0.223 0.000 0.896 47 D CB -0.139 40.733 40.800 0.120 0.000 1.465 47 D HN 0.059 nan 8.370 nan 0.000 0.553 48 F N -0.997 118.961 119.950 0.014 0.000 2.817 48 F HA 0.773 5.300 4.527 0.000 0.000 0.317 48 F C -1.866 173.942 175.800 0.012 0.000 1.168 48 F CA -0.882 57.126 58.000 0.013 0.000 0.911 48 F CB 0.900 39.908 39.000 0.013 0.000 1.337 48 F HN 0.509 nan 8.300 nan 0.000 0.464 49 K N 0.822 121.148 120.400 -0.123 0.000 2.557 49 K HA 0.620 4.940 4.320 0.000 0.000 0.261 49 K C -2.254 174.317 176.600 -0.047 0.000 0.932 49 K CA -1.120 55.031 56.287 -0.226 0.000 0.829 49 K CB 2.350 34.773 32.500 -0.128 0.000 1.358 49 K HN 0.913 nan 8.250 nan 0.000 0.430 50 V N 1.892 121.767 119.914 -0.065 0.000 2.479 50 V HA 0.232 4.352 4.120 0.000 0.000 0.281 50 V C -0.635 175.462 176.094 0.005 0.000 1.031 50 V CA 0.782 63.089 62.300 0.011 0.000 1.038 50 V CB 0.748 32.574 31.823 0.005 0.000 0.981 50 V HN 0.930 nan 8.190 nan 0.000 0.478 51 E N 4.666 124.881 120.200 0.025 0.000 2.423 51 E HA 0.879 5.229 4.350 0.000 0.000 0.269 51 E C -0.407 176.205 176.600 0.020 0.000 0.948 51 E CA 0.085 56.496 56.400 0.017 0.000 0.802 51 E CB 2.150 31.863 29.700 0.021 0.000 1.339 51 E HN 1.342 nan 8.360 nan 0.000 0.445 52 G N 1.803 110.612 108.800 0.015 0.000 3.187 52 G HA2 -0.050 3.910 3.960 0.000 0.000 0.682 52 G HA3 -0.050 3.910 3.960 0.000 0.000 0.682 52 G C -0.137 174.769 174.900 0.010 0.000 1.266 52 G CA -0.137 44.971 45.100 0.014 0.000 0.902 52 G HN 0.463 nan 8.290 nan 0.000 0.589 53 D N 0.679 121.084 120.400 0.009 0.000 2.097 53 D HA -0.078 4.562 4.640 0.000 0.000 0.195 53 D C 2.017 178.321 176.300 0.007 0.000 0.989 53 D CA 2.162 56.166 54.000 0.007 0.000 0.827 53 D CB 0.356 41.160 40.800 0.006 0.000 0.966 53 D HN 0.585 nan 8.370 nan 0.000 0.456 54 T N -1.230 113.329 114.554 0.008 0.000 3.048 54 T HA 0.073 4.423 4.350 0.000 0.000 0.254 54 T C 0.053 174.758 174.700 0.009 0.000 0.942 54 T CA -0.203 61.902 62.100 0.007 0.000 0.931 54 T CB 0.471 69.343 68.868 0.006 0.000 1.220 54 T HN -0.145 nan 8.240 nan 0.000 0.503 55 K N 3.796 124.202 120.400 0.011 0.000 2.234 55 K HA 0.403 4.723 4.320 0.000 0.000 0.277 55 K C -2.725 173.884 176.600 0.016 0.000 1.038 55 K CA -2.156 54.139 56.287 0.012 0.000 0.888 55 K CB 1.453 33.960 32.500 0.012 0.000 1.091 55 K HN 0.267 nan 8.250 nan 0.000 0.467 56 P HA 0.007 nan 4.420 nan 0.000 0.266 56 P C -0.932 176.386 177.300 0.031 0.000 1.215 56 P CA 0.318 63.432 63.100 0.025 0.000 0.763 56 P CB 0.806 32.522 31.700 0.025 0.000 0.806 57 E N 2.319 122.541 120.200 0.037 0.000 2.393 57 E HA 0.570 4.920 4.350 0.000 0.000 0.265 57 E C -0.574 176.068 176.600 0.070 0.000 0.941 57 E CA -1.072 55.355 56.400 0.045 0.000 0.801 57 E CB 1.664 31.386 29.700 0.037 0.000 1.313 57 E HN 0.367 nan 8.360 nan 0.000 0.435 58 L N 2.074 123.347 121.223 0.083 0.000 2.433 58 L HA 0.278 4.618 4.340 0.000 0.000 0.256 58 L C -0.532 176.417 176.870 0.132 0.000 1.063 58 L CA -0.605 54.321 54.840 0.142 0.000 0.922 58 L CB 1.044 43.188 42.059 0.142 0.000 1.238 58 L HN 0.475 nan 8.230 nan 0.000 0.466 59 E N 2.753 123.022 120.200 0.116 0.000 2.271 59 E HA 0.066 4.416 4.350 0.000 0.000 0.255 59 E C -0.807 175.874 176.600 0.135 0.000 1.177 59 E CA -0.054 56.403 56.400 0.095 0.000 0.946 59 E CB 0.415 30.152 29.700 0.063 0.000 1.009 59 E HN 0.295 nan 8.360 nan 0.000 0.451 60 L N 4.881 126.173 121.223 0.116 0.000 2.260 60 L HA 0.283 4.623 4.340 0.000 0.000 0.289 60 L C -0.075 176.852 176.870 0.095 0.000 1.057 60 L CA 0.144 55.057 54.840 0.122 0.000 0.811 60 L CB 1.395 43.497 42.059 0.072 0.000 1.184 60 L HN 0.488 nan 8.230 nan 0.000 0.429 61 T N 6.098 120.713 114.554 0.103 0.000 2.997 61 T HA 0.408 4.758 4.350 0.000 0.000 0.311 61 T C 0.056 174.791 174.700 0.058 0.000 1.079 61 T CA -0.604 61.544 62.100 0.081 0.000 0.982 61 T CB -0.735 68.178 68.868 0.076 0.000 1.032 61 T HN 0.354 nan 8.240 nan 0.000 0.581 62 L N 4.806 126.054 121.223 0.043 0.000 2.464 62 L HA 0.485 4.825 4.340 0.000 0.000 0.264 62 L C 0.561 177.370 176.870 -0.102 0.000 1.199 62 L CA 0.255 55.053 54.840 -0.070 0.000 0.818 62 L CB 0.429 42.422 42.059 -0.110 0.000 1.102 62 L HN 0.626 nan 8.230 nan 0.000 0.473 63 K N 0.402 120.622 120.400 -0.300 0.000 2.435 63 K HA 0.731 5.051 4.320 0.000 0.000 0.251 63 K C -1.680 174.682 176.600 -0.396 0.000 0.954 63 K CA -0.897 55.299 56.287 -0.151 0.000 0.820 63 K CB 1.826 34.322 32.500 -0.007 0.000 1.292 63 K HN 0.295 nan 8.250 nan 0.000 0.436 64 Y N 0.459 120.827 120.300 0.113 0.000 2.669 64 Y HA 0.665 5.215 4.550 -0.000 0.000 0.335 64 Y C -0.991 175.033 175.900 0.206 0.000 1.116 64 Y CA -1.163 57.018 58.100 0.135 0.000 1.081 64 Y CB 1.713 40.222 38.460 0.082 0.000 1.297 64 Y HN 0.639 nan 8.280 nan 0.000 0.484 65 F N 0.344 120.412 119.950 0.197 0.000 2.643 65 F HA 0.448 4.975 4.527 -0.000 0.000 0.314 65 F C -1.086 174.770 175.800 0.094 0.000 1.096 65 F CA -1.118 56.949 58.000 0.111 0.000 0.953 65 F CB 1.713 40.755 39.000 0.070 0.000 1.345 65 F HN 0.589 nan 8.300 nan 0.000 0.468 66 Q N 2.024 121.687 119.800 -0.228 0.000 2.392 66 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 66 Q C 0.721 176.812 176.000 0.153 0.000 1.003 66 Q CA 0.449 56.214 55.803 -0.062 0.000 0.888 66 Q CB 0.870 29.495 28.738 -0.189 0.000 1.260 66 Q HN 1.203 nan 8.270 nan 0.000 0.435 67 G N 1.678 110.536 108.800 0.097 0.000 5.155 67 G HA2 -0.368 3.592 3.960 0.000 0.000 0.239 67 G HA3 -0.368 3.592 3.960 0.000 0.000 0.239 67 G C -0.300 174.670 174.900 0.116 0.000 1.409 67 G CA 0.407 45.573 45.100 0.109 0.000 0.927 67 G HN 1.100 nan 8.290 nan 0.000 0.710 68 K N 0.380 120.876 120.400 0.159 0.000 2.350 68 K HA 0.862 5.182 4.320 0.000 0.000 0.241 68 K C -0.284 176.428 176.600 0.187 0.000 0.994 68 K CA -0.295 56.077 56.287 0.142 0.000 0.839 68 K CB 2.262 34.829 32.500 0.111 0.000 1.244 68 K HN 1.244 nan 8.250 nan 0.000 0.443 69 A N 1.720 124.642 122.820 0.170 0.000 2.309 69 A HA 0.332 4.652 4.320 0.000 0.000 0.298 69 A C 1.100 178.768 177.584 0.139 0.000 1.165 69 A CA -0.906 51.254 52.037 0.204 0.000 0.821 69 A CB 0.870 20.000 19.000 0.218 0.000 1.102 69 A HN 0.598 nan 8.150 nan 0.000 0.500 70 V N 2.306 122.284 119.914 0.107 0.000 2.313 70 V HA -0.206 3.914 4.120 0.000 0.000 0.253 70 V C 1.100 177.301 176.094 0.178 0.000 1.070 70 V CA 2.062 64.420 62.300 0.097 0.000 1.057 70 V CB -0.658 31.185 31.823 0.033 0.000 0.653 70 V HN 0.586 nan 8.190 nan 0.000 0.450 71 V N 0.639 120.617 119.914 0.106 0.000 2.217 71 V HA 0.226 4.346 4.120 0.000 0.000 0.264 71 V C 1.013 177.126 176.094 0.032 0.000 1.107 71 V CA -0.312 62.023 62.300 0.057 0.000 0.913 71 V CB 0.584 32.378 31.823 -0.049 0.000 1.153 71 V HN 0.440 nan 8.190 nan 0.000 0.469 72 E N 1.365 121.600 120.200 0.058 0.000 2.058 72 E HA -0.096 4.254 4.350 0.000 0.000 0.194 72 E C 1.101 177.711 176.600 0.016 0.000 0.997 72 E CA 1.259 57.688 56.400 0.048 0.000 0.801 72 E CB 0.077 29.809 29.700 0.054 0.000 0.746 72 E HN 0.577 nan 8.360 nan 0.000 0.450 73 S N -0.958 114.735 115.700 -0.012 0.000 2.549 73 S HA 0.661 5.131 4.470 0.000 0.000 0.280 73 S C -1.526 173.031 174.600 -0.072 0.000 1.109 73 S CA -0.828 57.356 58.200 -0.026 0.000 0.905 73 S CB 0.865 64.059 63.200 -0.009 0.000 1.081 73 S HN 0.200 nan 8.310 nan 0.000 0.477 74 I N 3.024 123.557 120.570 -0.061 0.000 2.690 74 I HA 0.385 4.555 4.170 0.000 0.000 0.286 74 I C -2.019 174.069 176.117 -0.049 0.000 1.313 74 I CA -0.065 61.182 61.300 -0.088 0.000 1.070 74 I CB 1.445 39.355 38.000 -0.149 0.000 1.323 74 I HN 0.773 nan 8.210 nan 0.000 0.432 75 Q N 6.528 126.313 119.800 -0.025 0.000 2.377 75 Q HA 0.516 4.856 4.340 0.000 0.000 0.279 75 Q C -1.249 174.726 176.000 -0.042 0.000 1.049 75 Q CA -1.035 54.758 55.803 -0.017 0.000 0.825 75 Q CB 2.950 31.699 28.738 0.018 0.000 1.401 75 Q HN 0.528 nan 8.270 nan 0.000 0.404 76 R N 0.937 121.399 120.500 -0.062 0.000 2.298 76 R HA 0.137 4.477 4.340 0.000 0.000 0.310 76 R C 0.382 176.628 176.300 -0.089 0.000 1.068 76 R CA -0.025 56.013 56.100 -0.103 0.000 0.957 76 R CB 1.365 31.612 30.300 -0.089 0.000 1.003 76 R HN 0.468 nan 8.270 nan 0.000 0.454 77 V N 1.981 121.801 119.914 -0.158 0.000 3.125 77 V HA 0.012 4.132 4.120 0.000 0.000 0.249 77 V C 0.547 176.573 176.094 -0.113 0.000 1.113 77 V CA 1.012 63.254 62.300 -0.096 0.000 1.106 77 V CB 0.805 32.562 31.823 -0.110 0.000 0.768 77 V HN 0.641 nan 8.190 nan 0.000 0.468 78 S N 2.246 117.848 115.700 -0.162 0.000 2.404 78 S HA 0.499 4.969 4.470 0.000 0.000 0.309 78 S C -0.175 174.350 174.600 -0.124 0.000 1.076 78 S CA -0.729 57.374 58.200 -0.162 0.000 1.095 78 S CB -0.133 62.946 63.200 -0.201 0.000 0.972 78 S HN 0.416 nan 8.310 nan 0.000 0.484 79 R N 4.436 124.875 120.500 -0.101 0.000 2.758 79 R HA 0.452 4.792 4.340 0.000 0.000 0.265 79 R C -1.733 174.527 176.300 -0.067 0.000 1.016 79 R CA -2.416 53.640 56.100 -0.073 0.000 1.040 79 R CB 0.172 30.439 30.300 -0.054 0.000 1.152 79 R HN 0.365 nan 8.270 nan 0.000 0.503 80 P HA -0.123 nan 4.420 nan 0.000 0.218 80 P C 1.149 178.431 177.300 -0.030 0.000 1.149 80 P CA 1.400 64.480 63.100 -0.034 0.000 0.817 80 P CB 0.150 31.836 31.700 -0.024 0.000 0.785 81 G N -0.156 108.626 108.800 -0.030 0.000 2.418 81 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 81 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 81 G C 0.470 175.352 174.900 -0.030 0.000 1.158 81 G CA 0.494 45.580 45.100 -0.024 0.000 0.771 81 G HN 0.336 nan 8.290 nan 0.000 0.545 82 L N 0.797 121.992 121.223 -0.046 0.000 2.568 82 L HA 0.514 4.854 4.340 0.000 0.000 0.262 82 L C -0.691 176.114 176.870 -0.109 0.000 0.980 82 L CA -1.002 53.802 54.840 -0.059 0.000 0.882 82 L CB 1.335 43.366 42.059 -0.047 0.000 1.198 82 L HN -0.119 nan 8.230 nan 0.000 0.425 83 R N 4.396 124.808 120.500 -0.148 0.000 2.582 83 R HA 0.600 4.940 4.340 0.000 0.000 0.271 83 R C -0.362 175.674 176.300 -0.438 0.000 1.078 83 R CA -0.346 55.571 56.100 -0.306 0.000 1.127 83 R CB 0.875 30.973 30.300 -0.337 0.000 1.038 83 R HN 0.806 nan 8.270 nan 0.000 0.500 84 I N -1.091 119.133 120.570 -0.576 0.000 2.545 84 I HA 0.495 4.665 4.170 0.000 0.000 0.292 84 I C -1.339 174.415 176.117 -0.604 0.000 1.040 84 I CA -1.126 59.902 61.300 -0.454 0.000 1.068 84 I CB 1.890 39.770 38.000 -0.200 0.000 1.251 84 I HN 0.260 nan 8.210 nan 0.000 0.424 85 Y N 4.121 124.420 120.300 -0.003 0.000 2.425 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.344 85 Y C -0.417 175.487 175.900 0.007 0.000 0.969 85 Y CA -0.930 57.168 58.100 -0.003 0.000 1.052 85 Y CB 2.120 40.578 38.460 -0.004 0.000 1.215 85 Y HN 0.586 nan 8.280 nan 0.000 0.451 86 K N 2.293 122.792 120.400 0.164 0.000 2.318 86 K HA 0.801 5.121 4.320 0.000 0.000 0.249 86 K C -0.763 175.886 176.600 0.082 0.000 0.942 86 K CA -1.229 55.119 56.287 0.102 0.000 0.808 86 K CB 2.420 34.968 32.500 0.081 0.000 1.189 86 K HN 0.751 nan 8.250 nan 0.000 0.428 87 R N 1.173 121.710 120.500 0.060 0.000 2.546 87 R HA 0.264 4.604 4.340 0.000 0.000 0.266 87 R C 0.295 176.616 176.300 0.036 0.000 1.086 87 R CA -0.790 55.335 56.100 0.042 0.000 1.160 87 R CB 0.606 30.926 30.300 0.032 0.000 1.138 87 R HN 0.621 nan 8.270 nan 0.000 0.567 88 K N 0.128 120.544 120.400 0.027 0.000 2.107 88 K HA -0.212 4.108 4.320 0.000 0.000 0.211 88 K C 0.845 177.460 176.600 0.025 0.000 1.049 88 K CA 2.181 58.483 56.287 0.024 0.000 0.927 88 K CB -0.142 32.368 32.500 0.017 0.000 0.714 88 K HN 0.606 nan 8.250 nan 0.000 0.452 89 D N -0.159 120.255 120.400 0.023 0.000 2.348 89 D HA -0.077 4.563 4.640 0.000 0.000 0.211 89 D C 1.468 177.784 176.300 0.026 0.000 0.998 89 D CA 0.523 54.535 54.000 0.021 0.000 0.873 89 D CB 0.299 41.109 40.800 0.017 0.000 0.925 89 D HN 0.357 nan 8.370 nan 0.000 0.524 90 E N 0.354 120.574 120.200 0.034 0.000 2.299 90 E HA -0.048 4.302 4.350 0.000 0.000 0.193 90 E C 0.161 176.791 176.600 0.050 0.000 0.998 90 E CA -0.188 56.236 56.400 0.040 0.000 0.851 90 E CB 0.236 29.965 29.700 0.048 0.000 0.795 90 E HN -0.000 nan 8.360 nan 0.000 0.492 91 L N 4.144 125.399 121.223 0.052 0.000 2.745 91 L HA -0.003 4.337 4.340 0.000 0.000 0.273 91 L C -1.959 174.947 176.870 0.061 0.000 1.156 91 L CA -0.313 54.566 54.840 0.067 0.000 0.982 91 L CB -0.246 41.847 42.059 0.057 0.000 1.295 91 L HN 0.077 nan 8.230 nan 0.000 0.483 92 P HA 0.127 nan 4.420 nan 0.000 0.279 92 P C -0.818 176.497 177.300 0.024 0.000 1.239 92 P CA -0.646 62.471 63.100 0.029 0.000 0.789 92 P CB 1.003 32.700 31.700 -0.006 0.000 0.933 93 K N 2.276 122.673 120.400 -0.005 0.000 2.267 93 K HA 0.265 4.585 4.320 0.000 0.000 0.282 93 K C -0.327 176.254 176.600 -0.032 0.000 1.078 93 K CA -0.797 55.490 56.287 0.000 0.000 0.903 93 K CB 0.827 33.328 32.500 0.002 0.000 1.111 93 K HN 0.256 nan 8.250 nan 0.000 0.475 94 V N 4.908 124.810 119.914 -0.019 0.000 2.479 94 V HA -0.001 4.119 4.120 0.000 0.000 0.281 94 V C 1.345 177.430 176.094 -0.016 0.000 1.031 94 V CA -0.024 62.247 62.300 -0.047 0.000 1.038 94 V CB 0.005 31.831 31.823 0.005 0.000 0.981 94 V HN 0.944 nan 8.190 nan 0.000 0.478 95 M N 5.118 124.697 119.600 -0.035 0.000 2.206 95 M HA -0.282 4.198 4.480 0.000 0.000 0.197 95 M C 0.741 177.038 176.300 -0.006 0.000 0.375 95 M CA 0.742 56.032 55.300 -0.016 0.000 0.410 95 M CB -1.010 31.591 32.600 0.003 0.000 1.204 95 M HN 1.668 nan 8.290 nan 0.000 0.932 96 A N -0.437 122.376 122.820 -0.012 0.000 2.596 96 A HA 0.036 4.356 4.320 0.000 0.000 0.300 96 A C 2.036 179.622 177.584 0.002 0.000 1.495 96 A CA 1.979 54.013 52.037 -0.006 0.000 0.769 96 A CB -2.197 16.799 19.000 -0.007 0.000 1.047 96 A HN 2.458 nan 8.150 nan 0.000 0.436 97 G N -2.125 106.682 108.800 0.011 0.000 2.490 97 G HA2 -0.339 3.621 3.960 0.000 0.000 0.214 97 G HA3 -0.339 3.621 3.960 0.000 0.000 0.214 97 G C 1.104 176.019 174.900 0.025 0.000 1.151 97 G CA 0.532 45.642 45.100 0.017 0.000 0.684 97 G HN 1.199 nan 8.290 nan 0.000 0.518 98 L N 1.477 122.712 121.223 0.021 0.000 1.997 98 L HA 0.074 4.414 4.340 0.000 0.000 0.216 98 L C 2.162 179.075 176.870 0.071 0.000 1.074 98 L CA 1.820 56.677 54.840 0.028 0.000 0.763 98 L CB -1.093 40.980 42.059 0.023 0.000 0.890 98 L HN 0.580 nan 8.230 nan 0.000 0.434 99 G N -0.773 108.078 108.800 0.085 0.000 2.462 99 G HA2 0.552 4.512 3.960 0.000 0.000 0.319 99 G HA3 0.552 4.512 3.960 0.000 0.000 0.319 99 G C -0.855 174.131 174.900 0.144 0.000 1.171 99 G CA -0.324 44.864 45.100 0.146 0.000 0.920 99 G HN 0.177 nan 8.290 nan 0.000 0.499 100 I N -2.250 118.440 120.570 0.201 0.000 3.145 100 I HA 0.927 5.097 4.170 0.000 0.000 0.313 100 I C -0.203 176.016 176.117 0.169 0.000 1.122 100 I CA -1.769 59.635 61.300 0.172 0.000 0.987 100 I CB 2.083 40.198 38.000 0.191 0.000 1.236 100 I HN 0.751 nan 8.210 nan 0.000 0.453 101 A N 2.025 124.941 122.820 0.161 0.000 2.386 101 A HA 0.785 5.105 4.320 0.000 0.000 0.311 101 A C -1.199 176.409 177.584 0.041 0.000 1.068 101 A CA -0.796 51.326 52.037 0.143 0.000 0.743 101 A CB 1.706 20.887 19.000 0.302 0.000 1.258 101 A HN 1.188 nan 8.150 nan 0.000 0.429 102 V N 3.451 123.340 119.914 -0.040 0.000 2.370 102 V HA 0.622 4.742 4.120 0.000 0.000 0.279 102 V C -0.539 175.514 176.094 -0.068 0.000 1.029 102 V CA -0.249 62.026 62.300 -0.042 0.000 0.870 102 V CB 1.093 32.882 31.823 -0.056 0.000 0.984 102 V HN 1.063 nan 8.190 nan 0.000 0.451 103 V N 6.617 126.514 119.914 -0.029 0.000 2.715 103 V HA 0.758 4.878 4.120 0.000 0.000 0.310 103 V C 0.100 176.190 176.094 -0.006 0.000 1.054 103 V CA 0.084 62.371 62.300 -0.021 0.000 0.928 103 V CB 2.809 34.636 31.823 0.007 0.000 1.007 103 V HN 1.104 nan 8.190 nan 0.000 0.437 104 S N 3.515 119.219 115.700 0.006 0.000 2.474 104 S HA 0.608 5.078 4.470 0.000 0.000 0.320 104 S C -0.162 174.455 174.600 0.029 0.000 1.067 104 S CA -0.086 58.123 58.200 0.014 0.000 1.127 104 S CB 0.655 63.865 63.200 0.016 0.000 0.971 104 S HN 1.168 nan 8.310 nan 0.000 0.472 105 T N -0.543 114.021 114.554 0.017 0.000 2.938 105 T HA 0.510 4.861 4.350 0.000 0.000 0.285 105 T C 1.450 176.152 174.700 0.003 0.000 1.028 105 T CA -0.173 61.934 62.100 0.012 0.000 1.005 105 T CB 0.986 69.861 68.868 0.011 0.000 1.157 105 T HN 0.633 nan 8.240 nan 0.000 0.550 106 S N 0.256 115.953 115.700 -0.005 0.000 2.419 106 S HA -0.096 4.374 4.470 0.000 0.000 0.233 106 S C 1.626 176.224 174.600 -0.003 0.000 1.016 106 S CA 0.322 58.517 58.200 -0.008 0.000 0.974 106 S CB -0.552 62.640 63.200 -0.014 0.000 0.786 106 S HN 0.633 nan 8.310 nan 0.000 0.492 107 K N 1.775 122.175 120.400 -0.000 0.000 2.365 107 K HA 0.245 4.565 4.320 0.000 0.000 0.199 107 K C 1.317 177.920 176.600 0.004 0.000 1.045 107 K CA 0.777 57.065 56.287 0.002 0.000 0.962 107 K CB -0.812 31.690 32.500 0.004 0.000 0.759 107 K HN 0.650 nan 8.250 nan 0.000 0.469 108 G N 0.220 109.022 108.800 0.004 0.000 2.423 108 G HA2 -0.185 3.775 3.960 0.000 0.000 0.684 108 G HA3 -0.185 3.775 3.960 0.000 0.000 0.684 108 G C -1.094 173.808 174.900 0.004 0.000 1.309 108 G CA -0.448 44.655 45.100 0.004 0.000 0.950 108 G HN -0.005 nan 8.290 nan 0.000 0.587 109 V N 1.484 121.399 119.914 0.001 0.000 2.485 109 V HA 0.657 4.777 4.120 0.000 0.000 0.287 109 V C 0.652 176.747 176.094 0.002 0.000 1.022 109 V CA 0.832 63.130 62.300 -0.003 0.000 1.067 109 V CB -0.111 31.705 31.823 -0.013 0.000 0.967 109 V HN 0.765 nan 8.190 nan 0.000 0.479 110 M N 4.961 124.563 119.600 0.005 0.000 2.683 110 M HA 0.371 4.851 4.480 0.000 0.000 0.274 110 M C -0.267 176.044 176.300 0.018 0.000 1.272 110 M CA -0.592 54.715 55.300 0.012 0.000 0.833 110 M CB 2.331 34.940 32.600 0.014 0.000 1.708 110 M HN 0.555 nan 8.290 nan 0.000 0.463 111 T N -1.046 113.525 114.554 0.029 0.000 2.810 111 T HA 0.151 4.501 4.350 0.000 0.000 0.277 111 T C 0.621 175.346 174.700 0.043 0.000 0.973 111 T CA -0.304 61.822 62.100 0.043 0.000 0.949 111 T CB 0.538 69.441 68.868 0.058 0.000 1.075 111 T HN 0.649 nan 8.240 nan 0.000 0.537 112 D N 0.963 121.398 120.400 0.057 0.000 2.092 112 D HA -0.100 4.540 4.640 0.000 0.000 0.193 112 D C 2.223 178.548 176.300 0.041 0.000 0.994 112 D CA 1.438 55.471 54.000 0.056 0.000 0.828 112 D CB -0.014 40.828 40.800 0.071 0.000 0.963 112 D HN 0.498 nan 8.370 nan 0.000 0.450 113 R N 0.761 121.283 120.500 0.038 0.000 2.075 113 R HA -0.017 4.323 4.340 0.000 0.000 0.232 113 R C 2.415 178.728 176.300 0.022 0.000 1.126 113 R CA 1.152 57.268 56.100 0.026 0.000 0.963 113 R CB -0.283 30.030 30.300 0.022 0.000 0.858 113 R HN 0.098 nan 8.270 nan 0.000 0.435 114 A N 1.266 124.100 122.820 0.023 0.000 1.902 114 A HA -0.079 4.241 4.320 0.000 0.000 0.217 114 A C 2.344 179.938 177.584 0.018 0.000 1.181 114 A CA 1.660 53.708 52.037 0.018 0.000 0.623 114 A CB -0.533 18.479 19.000 0.019 0.000 0.818 114 A HN 0.393 nan 8.150 nan 0.000 0.443 115 A N -0.496 122.336 122.820 0.021 0.000 1.929 115 A HA -0.037 4.283 4.320 0.000 0.000 0.216 115 A C 2.153 179.749 177.584 0.020 0.000 1.176 115 A CA 1.793 53.842 52.037 0.021 0.000 0.628 115 A CB -0.382 18.633 19.000 0.025 0.000 0.816 115 A HN 0.434 nan 8.150 nan 0.000 0.444 116 R N -0.175 120.338 120.500 0.022 0.000 2.081 116 R HA -0.169 4.171 4.340 0.000 0.000 0.235 116 R C 2.258 178.567 176.300 0.015 0.000 1.131 116 R CA 2.123 58.235 56.100 0.020 0.000 0.960 116 R CB -0.550 29.762 30.300 0.021 0.000 0.856 116 R HN 0.531 nan 8.270 nan 0.000 0.436 117 Q N -0.134 119.674 119.800 0.013 0.000 2.016 117 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 117 Q C 1.918 177.924 176.000 0.009 0.000 0.978 117 Q CA 2.375 58.184 55.803 0.010 0.000 0.833 117 Q CB -0.651 28.092 28.738 0.009 0.000 0.895 117 Q HN 0.366 nan 8.270 nan 0.000 0.427 118 A N -0.489 122.337 122.820 0.010 0.000 1.978 118 A HA 0.120 4.440 4.320 0.000 0.000 0.220 118 A C 1.491 179.079 177.584 0.007 0.000 1.170 118 A CA 1.498 53.540 52.037 0.008 0.000 0.636 118 A CB -1.076 17.929 19.000 0.008 0.000 0.810 118 A HN 0.953 nan 8.150 nan 0.000 0.448 119 G N -2.071 106.734 108.800 0.009 0.000 2.325 119 G HA2 0.025 3.985 3.960 0.000 0.000 0.248 119 G HA3 0.025 3.985 3.960 0.000 0.000 0.248 119 G C -0.494 174.411 174.900 0.009 0.000 1.108 119 G CA 0.231 45.336 45.100 0.009 0.000 0.881 119 G HN 0.722 nan 8.290 nan 0.000 0.494 120 L N -1.144 120.086 121.223 0.011 0.000 2.540 120 L HA 0.919 5.259 4.340 0.000 0.000 0.256 120 L C 0.613 177.494 176.870 0.018 0.000 1.001 120 L CA -0.004 54.842 54.840 0.011 0.000 0.843 120 L CB 1.786 43.849 42.059 0.006 0.000 1.436 120 L HN 0.533 nan 8.230 nan 0.000 0.410 121 G N -1.413 107.398 108.800 0.020 0.000 2.788 121 G HA2 0.880 4.840 3.960 0.000 0.000 0.293 121 G HA3 0.880 4.840 3.960 0.000 0.000 0.293 121 G C -0.807 174.117 174.900 0.040 0.000 1.305 121 G CA -0.233 44.888 45.100 0.034 0.000 1.005 121 G HN 0.955 nan 8.290 nan 0.000 0.496 122 G N -1.441 107.403 108.800 0.074 0.000 2.450 122 G HA2 0.420 4.380 3.960 0.000 0.000 0.273 122 G HA3 0.420 4.380 3.960 0.000 0.000 0.273 122 G C -1.337 173.696 174.900 0.221 0.000 1.221 122 G CA -0.545 44.624 45.100 0.115 0.000 0.900 122 G HN 0.675 nan 8.290 nan 0.000 0.483 123 E N 0.500 120.856 120.200 0.260 0.000 2.180 123 E HA 0.318 4.668 4.350 0.000 0.000 0.283 123 E C 0.074 176.669 176.600 -0.008 0.000 1.061 123 E CA -0.423 56.075 56.400 0.163 0.000 0.861 123 E CB 0.295 30.104 29.700 0.181 0.000 1.056 123 E HN 0.283 nan 8.360 nan 0.000 0.407 124 I N 7.489 128.010 120.570 -0.082 0.000 2.573 124 I HA -0.069 4.101 4.170 0.000 0.000 0.295 124 I C 1.411 177.384 176.117 -0.240 0.000 1.141 124 I CA -0.046 61.155 61.300 -0.164 0.000 1.364 124 I CB -0.090 37.793 38.000 -0.194 0.000 1.447 124 I HN 0.716 nan 8.210 nan 0.000 0.571 125 I N 5.214 125.667 120.570 -0.195 0.000 2.069 125 I HA -0.234 3.936 4.170 0.000 0.000 0.237 125 I C 1.120 177.077 176.117 -0.267 0.000 1.053 125 I CA 1.388 62.576 61.300 -0.186 0.000 1.311 125 I CB -0.200 37.721 38.000 -0.131 0.000 1.030 125 I HN 0.755 nan 8.210 nan 0.000 0.398 126 C N -3.246 115.844 119.300 -0.350 0.000 3.295 126 C HA 0.547 5.007 4.460 0.000 0.000 0.341 126 C C -1.338 173.362 174.990 -0.485 0.000 1.418 126 C CA -1.392 57.380 59.018 -0.411 0.000 1.240 126 C CB 0.848 28.459 27.740 -0.215 0.000 1.562 126 C HN 0.231 nan 8.230 nan 0.000 0.457 127 Y N 0.719 120.972 120.300 -0.077 0.000 2.393 127 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 127 Y C 0.615 176.438 175.900 -0.129 0.000 0.988 127 Y CA -0.529 57.524 58.100 -0.079 0.000 1.078 127 Y CB 1.803 40.230 38.460 -0.055 0.000 1.203 127 Y HN 0.942 nan 8.280 nan 0.000 0.453 128 V N 0.000 119.915 119.914 0.002 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.171 62.300 -0.214 0.000 1.235 128 V CB 0.000 31.447 31.823 -0.626 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556