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 3n4z_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVDFAFELKK AQDTGKIVMG AKKSIQYAKM GGAKLIIVAR NAKPDIKEDI DATA SEQUENCE EYYAKLSGIP VYEFEGTSVE LGTLLGKPHT VSALAVVDPG ESRILALG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 V N 1.780 121.708 119.914 0.024 0.000 2.427 1 V HA 0.583 4.701 4.120 -0.005 0.000 0.286 1 V C -1.290 174.852 176.094 0.080 0.000 1.034 1 V CA -0.039 62.282 62.300 0.036 0.000 0.893 1 V CB 1.650 33.496 31.823 0.037 0.000 0.982 1 V HN 0.824 nan 8.190 nan 0.000 0.452 2 D N 5.305 125.754 120.400 0.082 0.000 2.396 2 D HA 0.126 4.763 4.640 -0.005 0.000 0.225 2 D C 0.593 177.020 176.300 0.211 0.000 1.121 2 D CA -0.370 53.718 54.000 0.145 0.000 0.853 2 D CB 0.861 41.718 40.800 0.095 0.000 1.043 2 D HN 0.502 nan 8.370 nan 0.000 0.500 3 F N 4.511 124.532 119.950 0.119 0.000 2.065 3 F HA -0.233 4.293 4.527 -0.003 0.000 0.298 3 F C 2.035 177.872 175.800 0.062 0.000 1.112 3 F CA 2.279 60.340 58.000 0.102 0.000 1.212 3 F CB -0.257 38.871 39.000 0.214 0.000 0.975 3 F HN 0.468 nan 8.300 nan 0.000 0.476 4 A N -0.327 122.580 122.820 0.145 0.000 1.940 4 A HA -0.229 4.089 4.320 -0.005 0.000 0.219 4 A C 2.177 179.723 177.584 -0.063 0.000 1.176 4 A CA 1.669 53.702 52.037 -0.006 0.000 0.631 4 A CB -1.625 17.458 19.000 0.139 0.000 0.814 4 A HN 0.597 nan 8.150 nan 0.000 0.446 5 F N 0.850 120.747 119.950 -0.088 0.000 2.113 5 F HA -0.133 4.391 4.527 -0.005 0.000 0.297 5 F C 2.281 177.997 175.800 -0.141 0.000 1.103 5 F CA 2.009 59.956 58.000 -0.087 0.000 1.248 5 F CB -0.019 38.955 39.000 -0.044 0.000 0.999 5 F HN 0.205 nan 8.300 nan 0.000 0.475 6 E N 0.483 120.684 120.200 0.002 0.000 2.072 6 E HA -0.198 4.149 4.350 -0.005 0.000 0.191 6 E C 2.204 178.608 176.600 -0.326 0.000 0.985 6 E CA 1.100 57.420 56.400 -0.134 0.000 0.801 6 E CB -0.949 28.708 29.700 -0.071 0.000 0.750 6 E HN 0.425 nan 8.360 nan 0.000 0.452 7 L N 1.580 122.510 121.223 -0.488 0.000 2.017 7 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 7 L C 2.504 179.164 176.870 -0.350 0.000 1.073 7 L CA 2.961 57.496 54.840 -0.509 0.000 0.745 7 L CB -0.843 40.765 42.059 -0.752 0.000 0.894 7 L HN 0.073 nan 8.230 nan 0.000 0.432 8 K N -0.358 119.837 120.400 -0.342 0.000 2.057 8 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 8 K C 2.258 178.663 176.600 -0.324 0.000 1.049 8 K CA 1.791 57.900 56.287 -0.297 0.000 0.931 8 K CB -0.893 31.436 32.500 -0.284 0.000 0.714 8 K HN 0.346 nan 8.250 nan 0.000 0.440 9 K N 0.395 120.534 120.400 -0.436 0.000 2.057 9 K HA 0.091 4.409 4.320 -0.005 0.000 0.207 9 K C 2.232 178.692 176.600 -0.234 0.000 1.049 9 K CA 1.577 57.634 56.287 -0.383 0.000 0.931 9 K CB -0.576 31.646 32.500 -0.463 0.000 0.714 9 K HN 0.358 nan 8.250 nan 0.000 0.440 10 A N 0.277 122.966 122.820 -0.218 0.000 1.968 10 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 10 A C 2.159 179.656 177.584 -0.145 0.000 1.169 10 A CA 1.558 53.499 52.037 -0.160 0.000 0.638 10 A CB -0.537 18.368 19.000 -0.158 0.000 0.812 10 A HN 0.552 nan 8.150 nan 0.000 0.446 11 Q N -0.568 119.133 119.800 -0.166 0.000 2.119 11 Q HA -0.227 4.110 4.340 -0.005 0.000 0.201 11 Q C 1.677 177.607 176.000 -0.117 0.000 0.972 11 Q CA 1.788 57.509 55.803 -0.136 0.000 0.847 11 Q CB -0.155 28.495 28.738 -0.146 0.000 0.903 11 Q HN 0.574 nan 8.270 nan 0.000 0.433 12 D N -0.752 119.569 120.400 -0.133 0.000 2.123 12 D HA -0.106 4.531 4.640 -0.005 0.000 0.200 12 D C 1.729 177.974 176.300 -0.091 0.000 0.976 12 D CA 1.974 55.907 54.000 -0.112 0.000 0.831 12 D CB 0.036 40.756 40.800 -0.133 0.000 0.974 12 D HN 0.446 nan 8.370 nan 0.000 0.469 13 T N -3.629 110.867 114.554 -0.097 0.000 2.971 13 T HA 0.411 4.759 4.350 -0.005 0.000 0.252 13 T C 1.093 175.756 174.700 -0.063 0.000 1.022 13 T CA 0.339 62.395 62.100 -0.074 0.000 0.980 13 T CB 0.725 69.549 68.868 -0.073 0.000 1.044 13 T HN 0.058 nan 8.240 nan 0.000 0.501 14 G N 0.854 109.610 108.800 -0.072 0.000 3.099 14 G HA2 0.681 4.638 3.960 -0.005 0.000 0.151 14 G HA3 0.681 4.638 3.960 -0.005 0.000 0.151 14 G C -1.040 173.823 174.900 -0.061 0.000 1.265 14 G CA -0.294 44.769 45.100 -0.061 0.000 0.981 14 G HN 0.632 nan 8.290 nan 0.000 0.601 15 K N -0.343 120.019 120.400 -0.064 0.000 2.507 15 K HA 0.685 5.002 4.320 -0.005 0.000 0.251 15 K C -0.873 175.671 176.600 -0.094 0.000 0.943 15 K CA -0.461 55.786 56.287 -0.067 0.000 0.794 15 K CB 1.338 33.810 32.500 -0.047 0.000 1.188 15 K HN 1.319 nan 8.250 nan 0.000 0.428 16 I N -1.257 119.251 120.570 -0.103 0.000 2.608 16 I HA 0.852 5.020 4.170 -0.005 0.000 0.295 16 I C -0.729 175.307 176.117 -0.136 0.000 1.049 16 I CA -1.144 60.079 61.300 -0.128 0.000 1.063 16 I CB 2.472 40.403 38.000 -0.114 0.000 1.248 16 I HN 0.244 nan 8.210 nan 0.000 0.424 17 V N 6.057 125.850 119.914 -0.202 0.000 2.513 17 V HA 0.528 4.645 4.120 -0.005 0.000 0.299 17 V C 0.099 176.125 176.094 -0.114 0.000 1.035 17 V CA -0.450 61.743 62.300 -0.179 0.000 0.889 17 V CB 1.532 33.160 31.823 -0.324 0.000 0.988 17 V HN 0.782 nan 8.190 nan 0.000 0.440 18 M N 2.975 122.551 119.600 -0.041 0.000 2.472 18 M HA 0.825 5.302 4.480 -0.005 0.000 0.331 18 M C 0.322 176.641 176.300 0.031 0.000 1.170 18 M CA 0.071 55.371 55.300 0.001 0.000 1.009 18 M CB 2.171 34.784 32.600 0.022 0.000 1.672 18 M HN 1.015 nan 8.290 nan 0.000 0.453 19 G N 0.578 109.406 108.800 0.046 0.000 2.640 19 G HA2 0.157 4.115 3.960 -0.005 0.000 0.686 19 G HA3 0.157 4.115 3.960 -0.005 0.000 0.686 19 G C 0.022 174.954 174.900 0.053 0.000 1.229 19 G CA -0.392 44.739 45.100 0.051 0.000 0.796 19 G HN 0.978 nan 8.290 nan 0.000 0.654 20 A N 1.217 124.069 122.820 0.053 0.000 1.883 20 A HA 0.251 4.568 4.320 -0.005 0.000 0.217 20 A C 2.743 180.366 177.584 0.065 0.000 1.186 20 A CA 3.323 55.396 52.037 0.059 0.000 0.624 20 A CB -0.961 18.070 19.000 0.052 0.000 0.822 20 A HN 2.312 nan 8.150 nan 0.000 0.444 21 K N 0.157 120.589 120.400 0.053 0.000 2.097 21 K HA -0.063 4.255 4.320 -0.005 0.000 0.205 21 K C 2.041 178.684 176.600 0.073 0.000 1.050 21 K CA 1.772 58.090 56.287 0.052 0.000 0.938 21 K CB -0.605 31.915 32.500 0.033 0.000 0.718 21 K HN 0.635 nan 8.250 nan 0.000 0.442 22 K N 0.373 120.830 120.400 0.095 0.000 2.155 22 K HA -0.004 4.313 4.320 -0.005 0.000 0.203 22 K C 2.579 179.321 176.600 0.237 0.000 1.052 22 K CA 1.293 57.684 56.287 0.173 0.000 0.948 22 K CB 0.054 32.650 32.500 0.159 0.000 0.728 22 K HN 0.322 nan 8.250 nan 0.000 0.448 23 S N 1.396 117.177 115.700 0.135 0.000 2.368 23 S HA -0.063 4.404 4.470 -0.005 0.000 0.224 23 S C 1.957 176.650 174.600 0.155 0.000 1.029 23 S CA 0.933 59.208 58.200 0.125 0.000 0.988 23 S CB -0.145 63.103 63.200 0.082 0.000 0.838 23 S HN 0.197 nan 8.310 nan 0.000 0.462 24 I N 1.328 121.973 120.570 0.124 0.000 2.179 24 I HA -0.218 3.950 4.170 -0.005 0.000 0.242 24 I C 2.783 178.920 176.117 0.034 0.000 1.088 24 I CA 1.282 62.646 61.300 0.107 0.000 1.357 24 I CB -0.364 37.693 38.000 0.094 0.000 1.051 24 I HN 0.269 nan 8.210 nan 0.000 0.409 25 Q N 0.689 120.508 119.800 0.032 0.000 2.096 25 Q HA -0.242 4.095 4.340 -0.005 0.000 0.204 25 Q C 2.027 177.993 176.000 -0.055 0.000 0.982 25 Q CA 2.025 57.799 55.803 -0.049 0.000 0.850 25 Q CB -0.607 28.106 28.738 -0.042 0.000 0.901 25 Q HN 0.522 nan 8.270 nan 0.000 0.422 26 Y N -0.375 119.912 120.300 -0.022 0.000 2.224 26 Y HA -0.154 4.393 4.550 -0.005 0.000 0.289 26 Y C 2.239 178.138 175.900 -0.002 0.000 1.146 26 Y CA 1.204 59.299 58.100 -0.008 0.000 1.182 26 Y CB -0.399 38.066 38.460 0.008 0.000 0.983 26 Y HN 0.284 nan 8.280 nan 0.000 0.524 27 A N 0.096 123.007 122.820 0.152 0.000 1.898 27 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 27 A C 2.103 179.726 177.584 0.066 0.000 1.181 27 A CA 1.650 53.765 52.037 0.131 0.000 0.620 27 A CB -0.477 18.633 19.000 0.184 0.000 0.819 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 K N -1.109 119.242 120.400 -0.081 0.000 2.211 28 K HA -0.045 4.272 4.320 -0.005 0.000 0.204 28 K C 1.602 178.148 176.600 -0.089 0.000 1.047 28 K CA 1.654 57.818 56.287 -0.205 0.000 0.935 28 K CB -0.188 32.058 32.500 -0.422 0.000 0.728 28 K HN 0.538 nan 8.250 nan 0.000 0.452 29 M N -1.479 118.074 119.600 -0.078 0.000 2.367 29 M HA 0.150 4.628 4.480 -0.005 0.000 0.256 29 M C 0.851 177.131 176.300 -0.033 0.000 1.091 29 M CA 0.377 55.627 55.300 -0.083 0.000 1.049 29 M CB 1.181 33.680 32.600 -0.169 0.000 1.406 29 M HN 0.310 nan 8.290 nan 0.000 0.498 30 G N 0.970 109.778 108.800 0.014 0.000 2.168 30 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.257 30 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.257 30 G C 0.635 175.574 174.900 0.065 0.000 0.997 30 G CA 0.174 45.299 45.100 0.042 0.000 0.708 30 G HN 0.615 nan 8.290 nan 0.000 0.520 31 G N -0.699 108.154 108.800 0.089 0.000 3.440 31 G HA2 0.709 4.667 3.960 -0.005 0.000 0.263 31 G HA3 0.709 4.667 3.960 -0.005 0.000 0.263 31 G C 0.393 175.498 174.900 0.342 0.000 1.236 31 G CA 1.081 46.276 45.100 0.159 0.000 0.927 31 G HN 1.626 nan 8.290 nan 0.000 0.530 32 A N -0.363 122.598 122.820 0.235 0.000 2.527 32 A HA 0.757 5.074 4.320 -0.005 0.000 0.293 32 A C 0.703 178.332 177.584 0.074 0.000 1.117 32 A CA -0.645 51.472 52.037 0.132 0.000 0.723 32 A CB 1.512 20.561 19.000 0.082 0.000 1.313 32 A HN -0.037 nan 8.150 nan 0.000 0.411 33 K N -0.633 119.789 120.400 0.036 0.000 2.242 33 K HA 0.245 4.563 4.320 -0.005 0.000 0.200 33 K C -0.363 176.258 176.600 0.034 0.000 1.050 33 K CA 0.731 57.036 56.287 0.030 0.000 0.981 33 K CB -0.061 32.447 32.500 0.013 0.000 0.795 33 K HN 0.536 nan 8.250 nan 0.000 0.477 34 L N 0.437 121.679 121.223 0.031 0.000 2.472 34 L HA 0.471 4.808 4.340 -0.005 0.000 0.260 34 L C -1.651 175.255 176.870 0.060 0.000 0.963 34 L CA -0.537 54.334 54.840 0.052 0.000 0.829 34 L CB 1.876 43.960 42.059 0.042 0.000 1.348 34 L HN -0.087 nan 8.230 nan 0.000 0.408 35 I N 5.469 126.096 120.570 0.095 0.000 2.406 35 I HA 0.447 4.614 4.170 -0.005 0.000 0.290 35 I C -0.690 175.520 176.117 0.154 0.000 0.999 35 I CA -0.549 60.812 61.300 0.101 0.000 1.124 35 I CB 1.784 39.845 38.000 0.102 0.000 1.289 35 I HN 0.490 nan 8.210 nan 0.000 0.441 36 I N 6.892 127.558 120.570 0.161 0.000 2.378 36 I HA 0.385 4.552 4.170 -0.005 0.000 0.291 36 I C -0.206 176.009 176.117 0.164 0.000 0.992 36 I CA -0.875 60.566 61.300 0.236 0.000 1.154 36 I CB 1.958 40.150 38.000 0.319 0.000 1.315 36 I HN 0.315 nan 8.210 nan 0.000 0.448 37 V N 3.291 123.281 119.914 0.127 0.000 2.769 37 V HA 0.872 4.989 4.120 -0.005 0.000 0.312 37 V C 0.165 176.312 176.094 0.089 0.000 1.061 37 V CA -0.665 61.690 62.300 0.092 0.000 0.931 37 V CB 1.597 33.454 31.823 0.056 0.000 1.010 37 V HN 0.773 nan 8.190 nan 0.000 0.433 38 A N 3.411 126.297 122.820 0.110 0.000 2.386 38 A HA 0.504 4.821 4.320 -0.005 0.000 0.248 38 A C 1.212 178.800 177.584 0.006 0.000 1.082 38 A CA 0.144 52.253 52.037 0.119 0.000 0.789 38 A CB 0.238 19.327 19.000 0.149 0.000 1.025 38 A HN 1.118 nan 8.150 nan 0.000 0.490 39 R N 0.833 121.292 120.500 -0.069 0.000 2.127 39 R HA -0.158 4.180 4.340 -0.005 0.000 0.238 39 R C 0.775 177.040 176.300 -0.059 0.000 1.134 39 R CA 1.949 57.984 56.100 -0.108 0.000 0.975 39 R CB -0.100 30.094 30.300 -0.177 0.000 0.865 39 R HN 0.888 nan 8.270 nan 0.000 0.447 40 N N -0.014 118.667 118.700 -0.031 0.000 2.320 40 N HA 0.093 4.830 4.740 -0.005 0.000 0.237 40 N C -0.849 174.665 175.510 0.007 0.000 1.129 40 N CA 0.143 53.185 53.050 -0.013 0.000 0.854 40 N CB 0.524 39.005 38.487 -0.010 0.000 1.083 40 N HN 0.173 nan 8.380 nan 0.000 0.504 41 A N 0.990 123.818 122.820 0.013 0.000 2.462 41 A HA 0.170 4.487 4.320 -0.005 0.000 0.243 41 A C 0.346 177.940 177.584 0.016 0.000 1.076 41 A CA -0.413 51.639 52.037 0.025 0.000 0.773 41 A CB 0.250 19.271 19.000 0.034 0.000 1.010 41 A HN 0.383 nan 8.150 nan 0.000 0.493 42 K N 2.796 123.208 120.400 0.019 0.000 2.530 42 K HA 0.026 4.343 4.320 -0.005 0.000 0.280 42 K C -1.741 174.867 176.600 0.013 0.000 1.004 42 K CA -0.578 55.718 56.287 0.014 0.000 1.071 42 K CB 0.294 32.804 32.500 0.016 0.000 0.876 42 K HN 0.427 nan 8.250 nan 0.000 0.487 43 P HA -0.206 nan 4.420 nan 0.000 0.218 43 P C 0.488 177.793 177.300 0.008 0.000 1.148 43 P CA 1.268 64.370 63.100 0.003 0.000 0.822 43 P CB 0.146 31.844 31.700 -0.003 0.000 0.784 44 D N -0.507 119.898 120.400 0.008 0.000 2.213 44 D HA -0.088 4.549 4.640 -0.005 0.000 0.205 44 D C 2.112 178.427 176.300 0.025 0.000 0.961 44 D CA 1.006 55.011 54.000 0.008 0.000 0.853 44 D CB -1.578 39.222 40.800 0.001 0.000 0.967 44 D HN 0.146 nan 8.370 nan 0.000 0.496 45 I N 1.099 121.689 120.570 0.033 0.000 2.179 45 I HA -0.154 4.014 4.170 -0.005 0.000 0.242 45 I C 2.573 178.727 176.117 0.061 0.000 1.088 45 I CA 2.117 63.448 61.300 0.052 0.000 1.357 45 I CB -1.409 36.620 38.000 0.048 0.000 1.051 45 I HN 0.072 nan 8.210 nan 0.000 0.409 46 K N 0.387 120.814 120.400 0.044 0.000 2.103 46 K HA -0.223 4.095 4.320 -0.005 0.000 0.207 46 K C 2.412 179.043 176.600 0.050 0.000 1.048 46 K CA 1.978 58.291 56.287 0.044 0.000 0.930 46 K CB -0.234 32.279 32.500 0.022 0.000 0.716 46 K HN 0.738 nan 8.250 nan 0.000 0.444 47 E N 1.341 121.563 120.200 0.037 0.000 2.047 47 E HA -0.226 4.122 4.350 -0.005 0.000 0.191 47 E C 1.690 178.324 176.600 0.058 0.000 0.987 47 E CA 1.734 58.154 56.400 0.033 0.000 0.799 47 E CB -0.880 28.819 29.700 -0.001 0.000 0.752 47 E HN 0.372 nan 8.360 nan 0.000 0.449 48 D N 0.221 120.660 120.400 0.064 0.000 2.127 48 D HA -0.142 4.495 4.640 -0.005 0.000 0.190 48 D C 1.949 178.397 176.300 0.247 0.000 1.000 48 D CA 1.448 55.528 54.000 0.133 0.000 0.839 48 D CB -0.349 40.563 40.800 0.187 0.000 0.955 48 D HN 0.506 nan 8.370 nan 0.000 0.446 49 I N 0.697 121.389 120.570 0.203 0.000 2.127 49 I HA -0.280 3.887 4.170 -0.005 0.000 0.241 49 I C 2.318 178.541 176.117 0.177 0.000 1.075 49 I CA 1.326 62.748 61.300 0.205 0.000 1.334 49 I CB -0.301 37.784 38.000 0.141 0.000 1.040 49 I HN 0.089 nan 8.210 nan 0.000 0.405 50 E N -0.146 120.129 120.200 0.125 0.000 2.085 50 E HA -0.290 4.058 4.350 -0.005 0.000 0.194 50 E C 2.069 178.716 176.600 0.079 0.000 0.994 50 E CA 1.716 58.170 56.400 0.090 0.000 0.801 50 E CB -0.312 29.428 29.700 0.067 0.000 0.743 50 E HN 0.493 nan 8.360 nan 0.000 0.453 51 Y N 0.404 120.670 120.300 -0.056 0.000 2.070 51 Y HA -0.342 4.206 4.550 -0.003 0.000 0.280 51 Y C 1.981 177.803 175.900 -0.129 0.000 1.148 51 Y CA 1.851 59.857 58.100 -0.157 0.000 1.125 51 Y CB -0.494 37.773 38.460 -0.322 0.000 0.975 51 Y HN 0.034 nan 8.280 nan 0.000 0.492 52 Y N -0.126 120.229 120.300 0.090 0.000 2.224 52 Y HA -0.121 4.426 4.550 -0.005 0.000 0.289 52 Y C 2.645 178.522 175.900 -0.038 0.000 1.146 52 Y CA 1.113 59.211 58.100 -0.003 0.000 1.182 52 Y CB -1.152 37.381 38.460 0.121 0.000 0.983 52 Y HN 0.284 nan 8.280 nan 0.000 0.524 53 A N -0.085 122.825 122.820 0.150 0.000 1.968 53 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 53 A C 2.260 179.862 177.584 0.029 0.000 1.169 53 A CA 1.522 53.615 52.037 0.094 0.000 0.638 53 A CB -0.534 18.527 19.000 0.102 0.000 0.812 53 A HN 0.409 nan 8.150 nan 0.000 0.446 54 K N -0.162 120.224 120.400 -0.024 0.000 2.097 54 K HA -0.010 4.307 4.320 -0.005 0.000 0.205 54 K C 1.747 178.299 176.600 -0.080 0.000 1.050 54 K CA 1.106 57.359 56.287 -0.056 0.000 0.938 54 K CB -0.252 32.192 32.500 -0.093 0.000 0.718 54 K HN 0.479 nan 8.250 nan 0.000 0.442 55 L N 0.813 121.957 121.223 -0.132 0.000 2.141 55 L HA -0.102 4.236 4.340 -0.005 0.000 0.209 55 L C 2.202 179.055 176.870 -0.028 0.000 1.094 55 L CA 1.398 56.170 54.840 -0.112 0.000 0.763 55 L CB -0.215 41.743 42.059 -0.168 0.000 0.908 55 L HN 0.299 nan 8.230 nan 0.000 0.437 56 S N -1.096 114.608 115.700 0.008 0.000 2.556 56 S HA 0.205 4.673 4.470 -0.005 0.000 0.216 56 S C 1.267 175.881 174.600 0.023 0.000 0.970 56 S CA 0.230 58.444 58.200 0.024 0.000 0.912 56 S CB 0.525 63.751 63.200 0.044 0.000 0.790 56 S HN 0.460 nan 8.310 nan 0.000 0.504 57 G N 1.470 110.279 108.800 0.016 0.000 2.298 57 G HA2 -0.210 3.748 3.960 -0.005 0.000 0.287 57 G HA3 -0.210 3.748 3.960 -0.005 0.000 0.287 57 G C -0.243 174.677 174.900 0.033 0.000 1.075 57 G CA 0.245 45.356 45.100 0.019 0.000 0.960 57 G HN 0.619 nan 8.290 nan 0.000 0.502 58 I N 0.527 121.124 120.570 0.045 0.000 2.404 58 I HA 0.353 4.520 4.170 -0.005 0.000 0.293 58 I C -2.016 174.137 176.117 0.061 0.000 0.992 58 I CA -2.656 58.679 61.300 0.058 0.000 1.149 58 I CB 2.170 40.216 38.000 0.076 0.000 1.315 58 I HN -0.087 nan 8.210 nan 0.000 0.446 59 P HA 0.244 nan 4.420 nan 0.000 0.275 59 P C -0.939 176.421 177.300 0.100 0.000 1.228 59 P CA -0.273 62.872 63.100 0.075 0.000 0.786 59 P CB 1.007 32.749 31.700 0.071 0.000 0.927 60 V N 3.283 123.265 119.914 0.113 0.000 2.604 60 V HA 0.421 4.538 4.120 -0.005 0.000 0.305 60 V C -0.944 175.266 176.094 0.193 0.000 1.043 60 V CA -0.583 61.798 62.300 0.135 0.000 0.888 60 V CB 1.571 33.454 31.823 0.099 0.000 0.995 60 V HN 0.463 nan 8.190 nan 0.000 0.429 61 Y N 2.706 123.052 120.300 0.077 0.000 2.425 61 Y HA 0.546 5.095 4.550 -0.002 0.000 0.344 61 Y C -0.126 175.825 175.900 0.085 0.000 0.969 61 Y CA -0.824 57.326 58.100 0.083 0.000 1.052 61 Y CB 1.827 40.356 38.460 0.114 0.000 1.215 61 Y HN 0.759 nan 8.280 nan 0.000 0.451 62 E N 6.928 126.719 120.200 -0.681 0.000 2.089 62 E HA 0.179 4.526 4.350 -0.005 0.000 0.284 62 E C -1.298 174.780 176.600 -0.869 0.000 1.023 62 E CA -0.704 55.356 56.400 -0.566 0.000 0.819 62 E CB 0.362 29.860 29.700 -0.337 0.000 1.076 62 E HN 0.549 nan 8.360 nan 0.000 0.396 63 F N 4.524 124.116 119.950 -0.596 0.000 2.572 63 F HA 0.025 4.549 4.527 -0.004 0.000 0.370 63 F C 1.094 176.665 175.800 -0.383 0.000 1.103 63 F CA -0.166 57.518 58.000 -0.528 0.000 1.286 63 F CB 0.857 39.594 39.000 -0.437 0.000 1.105 63 F HN 0.602 nan 8.300 nan 0.000 0.583 64 E N 2.991 122.668 120.200 -0.872 0.000 2.502 64 E HA 0.214 4.561 4.350 -0.005 0.000 0.194 64 E C 0.823 176.965 176.600 -0.765 0.000 1.062 64 E CA 0.237 56.250 56.400 -0.645 0.000 0.867 64 E CB -0.033 29.422 29.700 -0.408 0.000 0.888 64 E HN 0.657 nan 8.360 nan 0.000 0.510 65 G N 1.081 109.011 108.800 -1.451 0.000 2.557 65 G HA2 0.354 4.311 3.960 -0.005 0.000 0.302 65 G HA3 0.354 4.311 3.960 -0.005 0.000 0.302 65 G C -0.063 174.632 174.900 -0.342 0.000 1.311 65 G CA -0.083 44.492 45.100 -0.875 0.000 1.030 65 G HN 0.181 nan 8.290 nan 0.000 0.509 66 T N -2.825 111.687 114.554 -0.070 0.000 2.824 66 T HA 0.333 4.681 4.350 -0.005 0.000 0.277 66 T C 1.721 176.513 174.700 0.153 0.000 0.975 66 T CA 0.534 62.654 62.100 0.034 0.000 0.966 66 T CB 1.199 70.082 68.868 0.026 0.000 1.054 66 T HN 0.781 nan 8.240 nan 0.000 0.533 67 S N -0.168 115.601 115.700 0.115 0.000 2.481 67 S HA -0.044 4.423 4.470 -0.005 0.000 0.231 67 S C 1.900 176.570 174.600 0.118 0.000 0.996 67 S CA 0.501 58.779 58.200 0.130 0.000 0.942 67 S CB -0.753 62.505 63.200 0.098 0.000 0.768 67 S HN 0.522 nan 8.310 nan 0.000 0.520 68 V N 2.272 122.245 119.914 0.099 0.000 2.307 68 V HA -0.157 3.961 4.120 -0.005 0.000 0.245 68 V C 2.822 178.973 176.094 0.096 0.000 1.045 68 V CA 2.203 64.553 62.300 0.084 0.000 1.024 68 V CB -0.676 31.185 31.823 0.064 0.000 0.651 68 V HN 0.642 nan 8.190 nan 0.000 0.449 69 E N -0.248 120.037 120.200 0.141 0.000 2.072 69 E HA -0.253 4.094 4.350 -0.005 0.000 0.191 69 E C 2.196 178.906 176.600 0.184 0.000 0.985 69 E CA 1.306 57.818 56.400 0.186 0.000 0.801 69 E CB -0.145 29.718 29.700 0.271 0.000 0.750 69 E HN 0.381 nan 8.360 nan 0.000 0.452 70 L N 0.709 122.061 121.223 0.215 0.000 2.012 70 L HA -0.079 4.258 4.340 -0.005 0.000 0.210 70 L C 2.271 179.156 176.870 0.025 0.000 1.073 70 L CA 2.466 57.346 54.840 0.068 0.000 0.748 70 L CB -1.074 41.049 42.059 0.107 0.000 0.891 70 L HN 0.272 nan 8.230 nan 0.000 0.431 71 G N -2.670 106.155 108.800 0.041 0.000 2.402 71 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.216 71 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.216 71 G C 1.546 176.415 174.900 -0.053 0.000 1.162 71 G CA 1.051 46.142 45.100 -0.016 0.000 0.777 71 G HN 0.391 nan 8.290 nan 0.000 0.539 72 T N 1.049 115.594 114.554 -0.015 0.000 2.720 72 T HA -0.036 4.312 4.350 -0.005 0.000 0.268 72 T C 2.423 177.113 174.700 -0.017 0.000 1.037 72 T CA 0.829 62.921 62.100 -0.014 0.000 1.144 72 T CB -0.224 68.657 68.868 0.022 0.000 0.864 72 T HN 0.154 nan 8.240 nan 0.000 0.444 73 L N 0.303 121.523 121.223 -0.005 0.000 2.131 73 L HA -0.027 4.310 4.340 -0.005 0.000 0.210 73 L C 2.130 178.958 176.870 -0.070 0.000 1.092 73 L CA 1.110 55.933 54.840 -0.029 0.000 0.759 73 L CB -0.389 41.646 42.059 -0.040 0.000 0.903 73 L HN 0.294 nan 8.230 nan 0.000 0.435 74 L N -0.714 120.465 121.223 -0.073 0.000 2.591 74 L HA 0.131 4.468 4.340 -0.005 0.000 0.228 74 L C 1.301 178.121 176.870 -0.084 0.000 1.133 74 L CA 0.497 55.284 54.840 -0.087 0.000 0.880 74 L CB -0.148 41.864 42.059 -0.078 0.000 1.033 74 L HN 0.456 nan 8.230 nan 0.000 0.450 75 G N 0.280 109.033 108.800 -0.078 0.000 2.132 75 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.228 75 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.228 75 G C 0.044 174.881 174.900 -0.106 0.000 1.000 75 G CA -0.276 44.779 45.100 -0.076 0.000 0.693 75 G HN 0.216 nan 8.290 nan 0.000 0.515 76 K N -0.232 120.075 120.400 -0.154 0.000 2.221 76 K HA 0.439 4.756 4.320 -0.005 0.000 0.258 76 K C -2.155 174.264 176.600 -0.300 0.000 0.944 76 K CA -1.864 54.248 56.287 -0.291 0.000 0.823 76 K CB 2.666 34.896 32.500 -0.450 0.000 1.113 76 K HN -0.110 nan 8.250 nan 0.000 0.431 77 P HA -0.035 nan 4.420 nan 0.000 0.249 77 P C -0.585 176.680 177.300 -0.060 0.000 1.241 77 P CA 0.734 63.760 63.100 -0.122 0.000 0.781 77 P CB -0.014 31.660 31.700 -0.043 0.000 1.088 78 H N -3.260 115.819 119.070 0.015 0.000 2.949 78 H HA 0.456 5.009 4.556 -0.005 0.000 0.356 78 H C -0.462 174.881 175.328 0.024 0.000 1.212 78 H CA -0.904 55.156 56.048 0.018 0.000 1.136 78 H CB 0.672 30.443 29.762 0.016 0.000 1.869 78 H HN -0.224 nan 8.280 nan 0.000 0.556 79 T N -0.370 114.327 114.554 0.238 0.000 2.932 79 T HA 0.325 4.673 4.350 -0.005 0.000 0.312 79 T C 0.162 175.006 174.700 0.240 0.000 1.071 79 T CA -0.583 61.620 62.100 0.173 0.000 1.128 79 T CB 0.469 69.407 68.868 0.117 0.000 0.984 79 T HN 0.349 nan 8.240 nan 0.000 0.549 80 V N 3.535 123.544 119.914 0.159 0.000 2.443 80 V HA 0.350 4.467 4.120 -0.005 0.000 0.293 80 V C 1.021 177.182 176.094 0.111 0.000 1.021 80 V CA -0.285 62.099 62.300 0.140 0.000 0.848 80 V CB 1.568 33.455 31.823 0.105 0.000 0.998 80 V HN 1.173 nan 8.190 nan 0.000 0.424 81 S N 2.996 118.753 115.700 0.095 0.000 2.486 81 S HA 0.568 5.035 4.470 -0.005 0.000 0.220 81 S C 0.604 175.258 174.600 0.089 0.000 1.011 81 S CA 0.435 58.688 58.200 0.088 0.000 0.921 81 S CB 0.579 63.820 63.200 0.068 0.000 0.785 81 S HN 1.211 nan 8.310 nan 0.000 0.517 82 A N 0.546 123.416 122.820 0.083 0.000 2.602 82 A HA 0.780 5.097 4.320 -0.005 0.000 0.290 82 A C -1.738 175.884 177.584 0.063 0.000 1.114 82 A CA -0.940 51.147 52.037 0.083 0.000 0.683 82 A CB 0.995 20.043 19.000 0.080 0.000 1.281 82 A HN 0.956 nan 8.150 nan 0.000 0.416 83 L N -2.989 118.266 121.223 0.054 0.000 2.622 83 L HA 0.990 5.327 4.340 -0.005 0.000 0.258 83 L C -0.464 176.397 176.870 -0.015 0.000 0.996 83 L CA -0.540 54.305 54.840 0.008 0.000 0.858 83 L CB 1.528 43.587 42.059 -0.001 0.000 1.449 83 L HN 1.573 nan 8.230 nan 0.000 0.411 84 A N 1.277 124.035 122.820 -0.104 0.000 2.318 84 A HA 0.811 5.128 4.320 -0.005 0.000 0.324 84 A C -0.655 176.828 177.584 -0.168 0.000 1.170 84 A CA -0.738 51.210 52.037 -0.148 0.000 0.810 84 A CB 1.525 20.338 19.000 -0.312 0.000 1.198 84 A HN 0.738 nan 8.150 nan 0.000 0.484 85 V N 4.300 124.156 119.914 -0.097 0.000 2.372 85 V HA 0.105 4.222 4.120 -0.005 0.000 0.261 85 V C 1.037 177.076 176.094 -0.092 0.000 1.055 85 V CA -0.024 62.221 62.300 -0.092 0.000 0.930 85 V CB 0.690 32.480 31.823 -0.054 0.000 1.031 85 V HN 0.742 nan 8.190 nan 0.000 0.479 86 V N 2.517 122.359 119.914 -0.119 0.000 2.599 86 V HA 0.108 4.226 4.120 -0.005 0.000 0.245 86 V C 0.597 176.675 176.094 -0.026 0.000 1.046 86 V CA 1.161 63.420 62.300 -0.068 0.000 1.065 86 V CB -0.013 31.765 31.823 -0.073 0.000 0.703 86 V HN 0.936 nan 8.190 nan 0.000 0.464 87 D N -0.421 119.953 120.400 -0.043 0.000 2.616 87 D HA 0.246 4.884 4.640 -0.005 0.000 0.238 87 D C -2.203 174.069 176.300 -0.047 0.000 1.354 87 D CA -1.868 52.113 54.000 -0.032 0.000 0.970 87 D CB 2.305 43.091 40.800 -0.024 0.000 1.369 87 D HN -0.009 nan 8.370 nan 0.000 0.585 88 P HA 0.045 nan 4.420 nan 0.000 0.228 88 P C 1.014 178.279 177.300 -0.059 0.000 1.151 88 P CA 1.186 64.253 63.100 -0.055 0.000 0.770 88 P CB 0.245 31.921 31.700 -0.040 0.000 0.786 89 G N 1.790 110.562 108.800 -0.048 0.000 2.591 89 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.298 89 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.298 89 G C 0.746 175.622 174.900 -0.039 0.000 1.195 89 G CA 0.541 45.613 45.100 -0.047 0.000 0.989 89 G HN 0.326 nan 8.290 nan 0.000 0.551 90 E N 1.068 121.241 120.200 -0.045 0.000 2.479 90 E HA 0.297 4.644 4.350 -0.005 0.000 0.193 90 E C 1.635 178.224 176.600 -0.019 0.000 1.049 90 E CA 0.468 56.852 56.400 -0.027 0.000 0.870 90 E CB 0.241 29.927 29.700 -0.024 0.000 0.944 90 E HN 0.639 nan 8.360 nan 0.000 0.492 91 S N 1.086 116.763 115.700 -0.039 0.000 2.634 91 S HA 0.126 4.594 4.470 -0.005 0.000 0.261 91 S C 0.771 175.366 174.600 -0.008 0.000 1.271 91 S CA -0.735 57.449 58.200 -0.026 0.000 0.985 91 S CB 0.871 64.024 63.200 -0.078 0.000 0.968 91 S HN 0.271 nan 8.310 nan 0.000 0.568 92 R N 0.482 120.988 120.500 0.010 0.000 2.696 92 R HA 0.420 4.758 4.340 -0.005 0.000 0.355 92 R C 1.047 177.334 176.300 -0.022 0.000 1.138 92 R CA -0.270 55.829 56.100 -0.000 0.000 1.059 92 R CB -0.690 29.618 30.300 0.013 0.000 1.380 92 R HN 0.687 nan 8.270 nan 0.000 0.578 93 I N 0.950 121.493 120.570 -0.046 0.000 2.361 93 I HA -0.234 3.933 4.170 -0.005 0.000 0.251 93 I C 1.499 177.575 176.117 -0.070 0.000 1.133 93 I CA 1.299 62.552 61.300 -0.079 0.000 1.413 93 I CB 0.167 38.097 38.000 -0.117 0.000 1.073 93 I HN 0.373 nan 8.210 nan 0.000 0.424 94 L N 0.549 121.745 121.223 -0.045 0.000 2.549 94 L HA -0.130 4.207 4.340 -0.005 0.000 0.230 94 L C 2.505 179.357 176.870 -0.030 0.000 1.162 94 L CA 0.615 55.438 54.840 -0.029 0.000 0.834 94 L CB -0.835 41.215 42.059 -0.014 0.000 0.947 94 L HN 0.290 nan 8.230 nan 0.000 0.452 95 A N -0.191 122.605 122.820 -0.040 0.000 2.066 95 A HA -0.090 4.227 4.320 -0.005 0.000 0.218 95 A C 2.060 179.606 177.584 -0.063 0.000 1.157 95 A CA 0.819 52.835 52.037 -0.035 0.000 0.670 95 A CB -0.186 18.799 19.000 -0.025 0.000 0.804 95 A HN 0.250 nan 8.150 nan 0.000 0.453 96 L N -1.354 119.786 121.223 -0.138 0.000 2.141 96 L HA 0.147 4.485 4.340 -0.005 0.000 0.209 96 L C 1.348 178.159 176.870 -0.099 0.000 1.094 96 L CA 1.445 56.108 54.840 -0.296 0.000 0.763 96 L CB -1.526 40.071 42.059 -0.769 0.000 0.908 96 L HN 0.504 nan 8.230 nan 0.000 0.437 97 G N 0.000 108.789 108.800 -0.019 0.000 5.446 97 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 97 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 97 G CA 0.000 nan 45.100 nan 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925