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 1w89_1_E DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.306 175.328 -0.037 0.000 0.993 -2 H CA 0.000 56.022 56.048 -0.043 0.000 1.023 -2 H CB 0.000 29.714 29.762 -0.081 0.000 1.292 -1 G N -0.537 108.303 108.800 0.067 0.000 2.581 -1 G HA2 0.266 4.224 3.960 -0.004 0.000 0.194 -1 G HA3 0.266 4.224 3.960 -0.004 0.000 0.194 -1 G C -0.187 174.756 174.900 0.071 0.000 1.814 -1 G CA 0.502 45.624 45.100 0.037 0.000 0.745 -1 G HN 0.206 nan 8.290 nan 0.000 0.802 0 S N 0.134 115.896 115.700 0.103 0.000 2.592 0 S HA 0.383 4.851 4.470 -0.004 0.000 0.271 0 S C 1.699 176.460 174.600 0.269 0.000 1.326 0 S CA 0.645 58.943 58.200 0.162 0.000 1.024 0 S CB 1.165 64.467 63.200 0.170 0.000 0.921 0 S HN 0.732 nan 8.310 nan 0.000 0.527 1 T N 0.140 114.813 114.554 0.198 0.000 3.081 1 T HA 0.151 4.499 4.350 -0.004 0.000 0.255 1 T C 0.759 175.470 174.700 0.017 0.000 1.113 1 T CA 0.520 62.729 62.100 0.183 0.000 1.082 1 T CB -0.143 68.775 68.868 0.084 0.000 0.939 1 T HN 0.551 nan 8.240 nan 0.000 0.506 2 T N 1.622 116.167 114.554 -0.014 0.000 2.812 2 T HA 0.639 4.987 4.350 -0.004 0.000 0.282 2 T C -1.419 173.217 174.700 -0.107 0.000 0.990 2 T CA -1.031 60.916 62.100 -0.254 0.000 0.960 2 T CB 0.500 69.265 68.868 -0.171 0.000 0.948 2 T HN 0.359 nan 8.240 nan 0.000 0.438 3 F N 1.529 121.455 119.950 -0.041 0.000 2.678 3 F HA 0.577 5.102 4.527 -0.004 0.000 0.308 3 F C -0.621 175.158 175.800 -0.034 0.000 1.118 3 F CA -1.494 56.486 58.000 -0.033 0.000 0.959 3 F CB 0.778 39.758 39.000 -0.033 0.000 1.305 3 F HN 0.280 nan 8.300 nan 0.000 0.443 4 N N 2.117 120.939 118.700 0.203 0.000 2.458 4 N HA 0.251 4.989 4.740 -0.004 0.000 0.270 4 N C -0.641 174.984 175.510 0.192 0.000 1.102 4 N CA -0.281 52.864 53.050 0.159 0.000 0.967 4 N CB 1.471 40.032 38.487 0.123 0.000 1.078 4 N HN 0.435 nan 8.380 nan 0.000 0.471 5 I N 2.500 123.149 120.570 0.132 0.000 2.471 5 I HA -0.059 4.109 4.170 -0.004 0.000 0.286 5 I C 1.897 177.977 176.117 -0.062 0.000 1.079 5 I CA 0.205 61.530 61.300 0.042 0.000 1.398 5 I CB 0.935 38.944 38.000 0.016 0.000 1.403 5 I HN 0.607 nan 8.210 nan 0.000 0.530 6 Q N 4.946 124.723 119.800 -0.038 0.000 2.163 6 Q HA 0.012 4.350 4.340 -0.004 0.000 0.198 6 Q C -0.719 175.303 176.000 0.037 0.000 0.954 6 Q CA 0.599 56.414 55.803 0.021 0.000 0.851 6 Q CB 0.403 29.166 28.738 0.042 0.000 0.928 6 Q HN 0.717 nan 8.270 nan 0.000 0.459 7 D N -2.160 118.202 120.400 -0.064 0.000 2.692 7 D HA 0.279 4.916 4.640 -0.004 0.000 0.303 7 D C 0.621 176.904 176.300 -0.030 0.000 1.278 7 D CA -0.225 53.784 54.000 0.015 0.000 0.852 7 D CB -0.104 40.750 40.800 0.090 0.000 1.375 7 D HN -0.028 nan 8.370 nan 0.000 0.453 8 G N -0.276 108.546 108.800 0.037 0.000 2.574 8 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.220 8 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.220 8 G C -0.863 174.098 174.900 0.102 0.000 1.173 8 G CA 1.420 46.556 45.100 0.061 0.000 0.772 8 G HN 0.500 nan 8.290 nan 0.000 0.585 9 P HA -0.045 nan 4.420 nan 0.000 0.217 9 P C 1.165 178.486 177.300 0.034 0.000 1.148 9 P CA 1.492 64.623 63.100 0.052 0.000 0.828 9 P CB 0.031 31.748 31.700 0.029 0.000 0.783 10 D N -1.914 118.501 120.400 0.025 0.000 2.149 10 D HA -0.138 4.500 4.640 -0.004 0.000 0.201 10 D C 1.595 177.897 176.300 0.003 0.000 0.972 10 D CA 0.697 54.687 54.000 -0.018 0.000 0.835 10 D CB -0.673 40.107 40.800 -0.034 0.000 0.966 10 D HN 0.014 nan 8.370 nan 0.000 0.476 11 F N 0.655 120.558 119.950 -0.078 0.000 2.171 11 F HA -0.142 4.384 4.527 -0.003 0.000 0.300 11 F C 2.292 178.078 175.800 -0.024 0.000 1.090 11 F CA 1.121 59.087 58.000 -0.057 0.000 1.293 11 F CB -0.098 38.865 39.000 -0.062 0.000 1.013 11 F HN -0.083 nan 8.300 nan 0.000 0.486 12 Q N 0.682 120.586 119.800 0.173 0.000 2.084 12 Q HA -0.196 4.142 4.340 -0.004 0.000 0.202 12 Q C 1.817 177.807 176.000 -0.017 0.000 0.978 12 Q CA 2.078 57.939 55.803 0.098 0.000 0.844 12 Q CB -0.697 28.101 28.738 0.100 0.000 0.898 12 Q HN 0.469 nan 8.270 nan 0.000 0.426 13 D N -0.504 119.863 120.400 -0.055 0.000 2.077 13 D HA -0.099 4.539 4.640 -0.004 0.000 0.197 13 D C 1.391 177.587 176.300 -0.174 0.000 0.983 13 D CA 1.303 55.233 54.000 -0.116 0.000 0.841 13 D CB 0.016 40.740 40.800 -0.128 0.000 0.992 13 D HN 0.155 nan 8.370 nan 0.000 0.450 14 R N -0.937 119.438 120.500 -0.209 0.000 2.297 14 R HA 0.129 4.466 4.340 -0.004 0.000 0.197 14 R C 1.380 177.568 176.300 -0.187 0.000 0.943 14 R CA 0.058 56.016 56.100 -0.237 0.000 1.038 14 R CB 0.705 30.780 30.300 -0.374 0.000 0.957 14 R HN 0.164 nan 8.270 nan 0.000 0.484 15 V N -1.789 117.942 119.914 -0.306 0.000 3.134 15 V HA -0.026 4.092 4.120 -0.004 0.000 0.222 15 V C 1.784 177.725 176.094 -0.256 0.000 1.247 15 V CA 0.324 62.374 62.300 -0.416 0.000 1.281 15 V CB 0.110 31.290 31.823 -1.073 0.000 1.169 15 V HN -0.099 nan 8.190 nan 0.000 0.512 16 V N 1.063 120.859 119.914 -0.197 0.000 2.427 16 V HA -0.140 3.978 4.120 -0.004 0.000 0.248 16 V C 1.382 177.459 176.094 -0.027 0.000 1.051 16 V CA 2.200 64.486 62.300 -0.023 0.000 1.048 16 V CB -1.031 30.849 31.823 0.096 0.000 0.666 16 V HN 0.628 nan 8.190 nan 0.000 0.456 17 N N -0.087 118.579 118.700 -0.058 0.000 2.295 17 N HA 0.104 4.842 4.740 -0.004 0.000 0.221 17 N C 0.389 175.855 175.510 -0.074 0.000 1.129 17 N CA -0.105 52.913 53.050 -0.054 0.000 0.836 17 N CB 0.400 38.856 38.487 -0.052 0.000 1.040 17 N HN 0.262 nan 8.380 nan 0.000 0.494 18 S N 1.526 117.179 115.700 -0.079 0.000 2.531 18 S HA -0.016 4.452 4.470 -0.004 0.000 0.279 18 S C 1.464 176.042 174.600 -0.037 0.000 1.305 18 S CA -0.594 57.565 58.200 -0.068 0.000 1.058 18 S CB 0.628 63.790 63.200 -0.063 0.000 0.899 18 S HN 0.328 nan 8.310 nan 0.000 0.493 19 E N 3.499 123.683 120.200 -0.026 0.000 2.158 19 E HA -0.041 4.307 4.350 -0.004 0.000 0.191 19 E C 0.752 177.353 176.600 0.002 0.000 0.982 19 E CA 0.509 56.906 56.400 -0.005 0.000 0.823 19 E CB -0.583 29.122 29.700 0.008 0.000 0.766 19 E HN 0.502 nan 8.360 nan 0.000 0.468 20 T N 2.780 117.337 114.554 0.005 0.000 2.913 20 T HA 0.277 4.625 4.350 -0.004 0.000 0.287 20 T C -2.591 172.106 174.700 -0.005 0.000 1.008 20 T CA -2.094 60.010 62.100 0.008 0.000 1.067 20 T CB 1.237 70.120 68.868 0.026 0.000 0.996 20 T HN -0.036 nan 8.240 nan 0.000 0.513 21 P HA 0.089 nan 4.420 nan 0.000 0.263 21 P C -1.078 176.210 177.300 -0.019 0.000 1.175 21 P CA 0.043 63.131 63.100 -0.020 0.000 0.761 21 P CB 0.213 31.895 31.700 -0.031 0.000 0.794 22 V N 4.112 124.009 119.914 -0.028 0.000 2.513 22 V HA 0.300 4.418 4.120 -0.004 0.000 0.299 22 V C 0.328 176.408 176.094 -0.024 0.000 1.035 22 V CA -0.811 61.464 62.300 -0.041 0.000 0.889 22 V CB 2.244 34.017 31.823 -0.083 0.000 0.988 22 V HN 0.206 nan 8.190 nan 0.000 0.440 23 V N 4.805 124.702 119.914 -0.029 0.000 2.328 23 V HA 0.317 4.435 4.120 -0.004 0.000 0.278 23 V C -0.023 176.034 176.094 -0.062 0.000 1.021 23 V CA -0.504 61.807 62.300 0.017 0.000 0.838 23 V CB 1.660 33.531 31.823 0.080 0.000 0.999 23 V HN 0.659 nan 8.190 nan 0.000 0.447 24 V N 5.062 124.953 119.914 -0.039 0.000 2.385 24 V HA 0.416 4.534 4.120 -0.004 0.000 0.269 24 V C -0.360 175.699 176.094 -0.059 0.000 1.043 24 V CA -0.167 62.078 62.300 -0.091 0.000 0.906 24 V CB 1.665 33.429 31.823 -0.099 0.000 0.995 24 V HN 0.963 nan 8.190 nan 0.000 0.467 25 D N 6.268 126.582 120.400 -0.144 0.000 2.329 25 D HA 0.330 4.967 4.640 -0.004 0.000 0.232 25 D C -0.898 175.359 176.300 -0.072 0.000 1.088 25 D CA -0.119 53.836 54.000 -0.074 0.000 0.835 25 D CB 0.637 41.375 40.800 -0.103 0.000 1.078 25 D HN 0.365 nan 8.370 nan 0.000 0.495 26 F N 3.859 123.798 119.950 -0.018 0.000 2.391 26 F HA 0.351 4.876 4.527 -0.004 0.000 0.359 26 F C 0.528 176.319 175.800 -0.015 0.000 1.122 26 F CA -0.480 57.508 58.000 -0.021 0.000 1.120 26 F CB 0.730 39.702 39.000 -0.047 0.000 1.142 26 F HN 0.439 nan 8.300 nan 0.000 0.483 27 H N 1.158 120.209 119.070 -0.032 0.000 2.977 27 H HA 0.959 5.513 4.556 -0.004 0.000 0.350 27 H C -1.595 173.587 175.328 -0.245 0.000 1.238 27 H CA -1.376 54.586 56.048 -0.143 0.000 1.124 27 H CB 1.693 31.372 29.762 -0.138 0.000 1.866 27 H HN 0.645 nan 8.280 nan 0.000 0.550 28 A N 0.850 123.410 122.820 -0.432 0.000 2.609 28 A HA 0.302 4.620 4.320 -0.004 0.000 0.291 28 A C -0.041 177.244 177.584 -0.499 0.000 1.096 28 A CA -0.890 50.766 52.037 -0.635 0.000 0.684 28 A CB 1.660 19.935 19.000 -1.208 0.000 1.282 28 A HN 0.815 nan 8.150 nan 0.000 0.412 29 Q N 0.514 120.122 119.800 -0.320 0.000 2.226 29 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 29 Q C 1.342 177.341 176.000 -0.002 0.000 0.975 29 Q CA 2.499 58.251 55.803 -0.085 0.000 0.866 29 Q CB -0.147 28.607 28.738 0.028 0.000 0.915 29 Q HN 0.883 nan 8.270 nan 0.000 0.440 30 W N -1.525 119.795 121.300 0.034 0.000 3.139 30 W HA 0.307 4.966 4.660 -0.003 0.000 0.260 30 W C -0.040 176.497 176.519 0.029 0.000 1.312 30 W CA -0.740 56.621 57.345 0.026 0.000 1.606 30 W CB -0.549 28.922 29.460 0.017 0.000 1.118 30 W HN 0.033 nan 8.180 nan 0.000 0.675 31 C N 3.841 123.082 119.300 -0.098 0.000 2.256 31 C HA 0.556 5.014 4.460 -0.004 0.000 0.333 31 C C 2.225 177.218 174.990 0.005 0.000 1.183 31 C CA 0.417 59.422 59.018 -0.021 0.000 1.692 31 C CB -0.298 27.277 27.740 -0.273 0.000 2.274 31 C HN 0.517 nan 8.230 nan 0.000 0.509 32 G N 6.921 115.765 108.800 0.073 0.000 2.681 32 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.220 32 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.220 32 G C -0.455 174.458 174.900 0.022 0.000 1.210 32 G CA 1.483 46.613 45.100 0.049 0.000 0.783 32 G HN 0.667 nan 8.290 nan 0.000 0.609 33 P HA -0.103 nan 4.420 nan 0.000 0.218 33 P C 1.847 179.144 177.300 -0.005 0.000 1.147 33 P CA 1.138 64.246 63.100 0.013 0.000 0.827 33 P CB -0.207 31.508 31.700 0.025 0.000 0.778 34 C N -1.062 118.223 119.300 -0.024 0.000 2.457 34 C HA -0.050 4.407 4.460 -0.004 0.000 0.278 34 C C 2.455 177.412 174.990 -0.054 0.000 1.309 34 C CA 0.631 59.623 59.018 -0.043 0.000 1.735 34 C CB -1.218 26.488 27.740 -0.057 0.000 1.992 34 C HN 0.305 nan 8.230 nan 0.000 0.493 35 K N 0.722 121.098 120.400 -0.039 0.000 2.152 35 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 35 K C 1.531 178.111 176.600 -0.033 0.000 1.048 35 K CA 1.357 57.622 56.287 -0.036 0.000 0.933 35 K CB -0.180 32.310 32.500 -0.017 0.000 0.721 35 K HN 0.541 nan 8.250 nan 0.000 0.447 36 I N 0.926 121.482 120.570 -0.023 0.000 2.141 36 I HA -0.236 3.932 4.170 -0.004 0.000 0.236 36 I C 2.340 178.442 176.117 -0.024 0.000 1.071 36 I CA 0.981 62.270 61.300 -0.019 0.000 1.345 36 I CB -0.433 37.561 38.000 -0.010 0.000 1.066 36 I HN 0.104 nan 8.210 nan 0.000 0.406 37 L N 0.040 121.251 121.223 -0.019 0.000 2.240 37 L HA 0.210 4.548 4.340 -0.004 0.000 0.211 37 L C 2.297 179.147 176.870 -0.034 0.000 1.106 37 L CA 1.374 56.206 54.840 -0.012 0.000 0.793 37 L CB -1.042 41.034 42.059 0.027 0.000 0.927 37 L HN 0.192 nan 8.230 nan 0.000 0.446 38 G N 1.175 109.934 108.800 -0.068 0.000 2.511 38 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.216 38 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.216 38 G C -0.452 174.380 174.900 -0.113 0.000 1.218 38 G CA 1.088 46.114 45.100 -0.124 0.000 0.788 38 G HN 0.384 nan 8.290 nan 0.000 0.560 39 P HA -0.136 nan 4.420 nan 0.000 0.217 39 P C 1.830 179.100 177.300 -0.050 0.000 1.148 39 P CA 1.381 64.442 63.100 -0.066 0.000 0.834 39 P CB -0.068 31.601 31.700 -0.051 0.000 0.783 40 R N -0.478 119.997 120.500 -0.041 0.000 2.073 40 R HA -0.007 4.331 4.340 -0.004 0.000 0.229 40 R C 2.230 178.515 176.300 -0.025 0.000 1.120 40 R CA 0.952 57.035 56.100 -0.029 0.000 0.967 40 R CB -0.806 29.480 30.300 -0.024 0.000 0.862 40 R HN 0.162 nan 8.270 nan 0.000 0.436 41 L N 0.609 121.817 121.223 -0.025 0.000 2.141 41 L HA -0.110 4.227 4.340 -0.004 0.000 0.209 41 L C 2.214 179.057 176.870 -0.046 0.000 1.094 41 L CA 1.233 56.062 54.840 -0.018 0.000 0.763 41 L CB -0.216 41.836 42.059 -0.012 0.000 0.908 41 L HN 0.352 nan 8.230 nan 0.000 0.437 42 E N -0.230 119.929 120.200 -0.067 0.000 2.038 42 E HA -0.242 4.106 4.350 -0.004 0.000 0.195 42 E C 2.193 178.759 176.600 -0.057 0.000 1.000 42 E CA 1.150 57.504 56.400 -0.077 0.000 0.803 42 E CB 0.172 29.823 29.700 -0.081 0.000 0.750 42 E HN 0.213 nan 8.360 nan 0.000 0.448 43 K N 0.051 120.424 120.400 -0.044 0.000 2.063 43 K HA -0.153 4.164 4.320 -0.004 0.000 0.208 43 K C 2.127 178.702 176.600 -0.042 0.000 1.048 43 K CA 1.250 57.517 56.287 -0.034 0.000 0.928 43 K CB -0.231 32.253 32.500 -0.027 0.000 0.713 43 K HN 0.281 nan 8.250 nan 0.000 0.442 44 M N 0.193 119.770 119.600 -0.040 0.000 2.156 44 M HA -0.127 4.351 4.480 -0.004 0.000 0.264 44 M C 2.292 178.557 176.300 -0.060 0.000 1.067 44 M CA 1.076 56.351 55.300 -0.041 0.000 1.131 44 M CB -0.169 32.422 32.600 -0.015 0.000 1.368 44 M HN -0.122 nan 8.290 nan 0.000 0.416 45 V N 0.373 120.255 119.914 -0.054 0.000 2.379 45 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 45 V C 2.627 178.673 176.094 -0.080 0.000 1.044 45 V CA 1.793 64.056 62.300 -0.062 0.000 1.036 45 V CB -1.076 30.708 31.823 -0.065 0.000 0.664 45 V HN 0.491 nan 8.190 nan 0.000 0.453 46 A N -0.384 122.395 122.820 -0.069 0.000 1.948 46 A HA -0.292 4.026 4.320 -0.004 0.000 0.220 46 A C 2.230 179.729 177.584 -0.143 0.000 1.177 46 A CA 2.096 54.103 52.037 -0.050 0.000 0.636 46 A CB -0.474 18.515 19.000 -0.019 0.000 0.815 46 A HN 0.527 nan 8.150 nan 0.000 0.449 47 K N -0.877 119.389 120.400 -0.222 0.000 2.486 47 K HA -0.019 4.299 4.320 -0.004 0.000 0.194 47 K C 1.497 177.641 176.600 -0.760 0.000 1.033 47 K CA 0.583 56.610 56.287 -0.435 0.000 1.004 47 K CB 0.078 32.466 32.500 -0.187 0.000 0.798 47 K HN 0.430 nan 8.250 nan 0.000 0.495 48 Q N -0.370 119.148 119.800 -0.469 0.000 2.408 48 Q HA -0.000 4.337 4.340 -0.004 0.000 0.205 48 Q C -0.436 175.461 176.000 -0.172 0.000 0.919 48 Q CA 0.473 56.105 55.803 -0.285 0.000 0.932 48 Q CB 0.140 28.807 28.738 -0.118 0.000 1.058 48 Q HN 0.458 nan 8.270 nan 0.000 0.517 49 H N -1.016 118.060 119.070 0.010 0.000 2.826 49 H HA -0.198 4.356 4.556 -0.002 0.000 0.306 49 H C 0.946 176.285 175.328 0.018 0.000 1.235 49 H CA 0.255 56.311 56.048 0.013 0.000 1.150 49 H CB -1.563 28.203 29.762 0.008 0.000 1.409 49 H HN 0.511 nan 8.280 nan 0.000 0.420 50 G N -0.928 107.933 108.800 0.102 0.000 2.218 50 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.216 50 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.216 50 G C 1.065 175.999 174.900 0.056 0.000 0.994 50 G CA 0.279 45.428 45.100 0.082 0.000 0.637 50 G HN 0.459 nan 8.290 nan 0.000 0.505 51 K N -0.536 119.888 120.400 0.040 0.000 2.148 51 K HA 0.380 4.697 4.320 -0.004 0.000 0.204 51 K C 0.905 177.510 176.600 0.008 0.000 1.050 51 K CA 1.400 57.699 56.287 0.020 0.000 0.942 51 K CB 0.414 32.920 32.500 0.009 0.000 0.724 51 K HN 0.367 nan 8.250 nan 0.000 0.446 52 V N 0.165 120.082 119.914 0.005 0.000 3.078 52 V HA 0.392 4.510 4.120 -0.004 0.000 0.311 52 V C -1.475 174.623 176.094 0.007 0.000 1.138 52 V CA -0.906 61.392 62.300 -0.002 0.000 1.007 52 V CB 2.344 34.158 31.823 -0.014 0.000 1.045 52 V HN -0.258 nan 8.190 nan 0.000 0.432 53 V N 5.529 125.444 119.914 0.002 0.000 2.604 53 V HA 0.545 4.662 4.120 -0.004 0.000 0.305 53 V C -0.198 175.815 176.094 -0.135 0.000 1.043 53 V CA -0.598 61.701 62.300 -0.003 0.000 0.888 53 V CB 1.830 33.732 31.823 0.131 0.000 0.995 53 V HN 0.915 nan 8.190 nan 0.000 0.429 54 M N 5.561 124.972 119.600 -0.316 0.000 2.047 54 M HA 0.697 5.175 4.480 -0.004 0.000 0.342 54 M C -0.180 175.612 176.300 -0.846 0.000 1.058 54 M CA -0.361 54.686 55.300 -0.422 0.000 0.991 54 M CB 0.938 33.339 32.600 -0.331 0.000 1.474 54 M HN 0.696 nan 8.290 nan 0.000 0.419 55 A N 6.252 128.724 122.820 -0.580 0.000 2.294 55 A HA 0.463 4.780 4.320 -0.004 0.000 0.316 55 A C -0.655 176.747 177.584 -0.302 0.000 1.359 55 A CA -0.641 51.091 52.037 -0.509 0.000 0.956 55 A CB 0.170 19.034 19.000 -0.227 0.000 1.155 55 A HN 0.836 nan 8.150 nan 0.000 0.544 56 K N 1.657 121.908 120.400 -0.248 0.000 2.227 56 K HA 0.519 4.837 4.320 -0.004 0.000 0.280 56 K C -1.077 175.528 176.600 0.009 0.000 1.041 56 K CA -0.407 55.827 56.287 -0.088 0.000 0.905 56 K CB 1.908 34.349 32.500 -0.098 0.000 1.068 56 K HN 0.354 nan 8.250 nan 0.000 0.470 57 V N 3.099 122.997 119.914 -0.027 0.000 2.409 57 V HA 0.046 4.164 4.120 -0.004 0.000 0.290 57 V C -0.328 175.577 176.094 -0.315 0.000 1.017 57 V CA -0.918 61.266 62.300 -0.193 0.000 0.841 57 V CB 1.464 32.975 31.823 -0.520 0.000 1.003 57 V HN 0.780 nan 8.190 nan 0.000 0.426 58 D N 4.252 124.468 120.400 -0.306 0.000 2.358 58 D HA 0.123 4.760 4.640 -0.004 0.000 0.258 58 D C 1.168 177.374 176.300 -0.158 0.000 1.223 58 D CA -0.151 53.569 54.000 -0.465 0.000 0.886 58 D CB 1.380 42.025 40.800 -0.258 0.000 1.120 58 D HN 0.663 nan 8.370 nan 0.000 0.482 59 I N 0.992 121.464 120.570 -0.163 0.000 3.251 59 I HA -0.037 4.131 4.170 -0.004 0.000 0.277 59 I C 0.984 177.129 176.117 0.047 0.000 1.268 59 I CA 0.316 61.631 61.300 0.024 0.000 1.449 59 I CB 0.097 38.155 38.000 0.098 0.000 1.083 59 I HN 0.040 nan 8.210 nan 0.000 0.464 60 D N 1.558 121.969 120.400 0.019 0.000 2.162 60 D HA -0.121 4.517 4.640 -0.004 0.000 0.203 60 D C 1.530 177.808 176.300 -0.037 0.000 0.967 60 D CA 1.054 55.092 54.000 0.064 0.000 0.840 60 D CB -0.240 40.634 40.800 0.122 0.000 0.972 60 D HN 0.394 nan 8.370 nan 0.000 0.482 61 D N -0.164 120.166 120.400 -0.116 0.000 2.194 61 D HA -0.052 4.586 4.640 -0.004 0.000 0.204 61 D C 0.215 176.150 176.300 -0.608 0.000 0.964 61 D CA 0.959 54.768 54.000 -0.318 0.000 0.846 61 D CB 0.004 40.623 40.800 -0.302 0.000 0.962 61 D HN 0.367 nan 8.370 nan 0.000 0.490 62 H N -1.266 117.796 119.070 -0.013 0.000 2.439 62 H HA 0.260 4.814 4.556 -0.003 0.000 0.228 62 H C 0.711 176.049 175.328 0.017 0.000 1.423 62 H CA -0.131 55.911 56.048 -0.010 0.000 1.386 62 H CB 0.720 30.459 29.762 -0.038 0.000 1.641 62 H HN -0.219 nan 8.280 nan 0.000 0.508 63 T N -0.433 114.158 114.554 0.060 0.000 2.821 63 T HA -0.185 4.163 4.350 -0.004 0.000 0.267 63 T C 1.534 176.281 174.700 0.077 0.000 1.046 63 T CA 1.793 63.936 62.100 0.073 0.000 1.139 63 T CB -0.106 68.789 68.868 0.045 0.000 0.871 63 T HN 0.676 nan 8.240 nan 0.000 0.454 64 D N 1.840 122.279 120.400 0.065 0.000 2.157 64 D HA -0.171 4.467 4.640 -0.004 0.000 0.191 64 D C 1.686 178.018 176.300 0.054 0.000 1.004 64 D CA 1.017 55.048 54.000 0.052 0.000 0.854 64 D CB -0.615 40.216 40.800 0.051 0.000 0.936 64 D HN 0.203 nan 8.370 nan 0.000 0.446 65 L N 0.110 121.377 121.223 0.073 0.000 2.131 65 L HA 0.196 4.534 4.340 -0.004 0.000 0.206 65 L C 2.491 179.522 176.870 0.269 0.000 1.087 65 L CA 1.363 56.239 54.840 0.060 0.000 0.767 65 L CB -1.015 40.965 42.059 -0.132 0.000 0.917 65 L HN 0.210 nan 8.230 nan 0.000 0.441 66 A N -0.754 122.229 122.820 0.272 0.000 2.014 66 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 66 A C 2.276 179.882 177.584 0.037 0.000 1.163 66 A CA 1.251 53.398 52.037 0.184 0.000 0.652 66 A CB -0.548 18.566 19.000 0.190 0.000 0.808 66 A HN 0.362 nan 8.150 nan 0.000 0.449 67 I N -0.934 119.665 120.570 0.048 0.000 2.233 67 I HA -0.189 3.978 4.170 -0.004 0.000 0.243 67 I C 2.479 178.583 176.117 -0.021 0.000 1.093 67 I CA 1.313 62.616 61.300 0.006 0.000 1.380 67 I CB -0.327 37.678 38.000 0.009 0.000 1.067 67 I HN 0.413 nan 8.210 nan 0.000 0.413 68 E N 0.592 120.784 120.200 -0.014 0.000 2.097 68 E HA -0.253 4.095 4.350 -0.004 0.000 0.196 68 E C 1.381 177.848 176.600 -0.221 0.000 1.000 68 E CA 1.710 58.049 56.400 -0.102 0.000 0.804 68 E CB 0.016 29.665 29.700 -0.086 0.000 0.740 68 E HN 0.528 nan 8.360 nan 0.000 0.454 69 Y N 0.096 120.348 120.300 -0.080 0.000 2.524 69 Y HA 0.153 4.701 4.550 -0.004 0.000 0.266 69 Y C 0.011 175.808 175.900 -0.171 0.000 1.180 69 Y CA 0.162 58.199 58.100 -0.105 0.000 1.244 69 Y CB 0.597 39.011 38.460 -0.076 0.000 1.125 69 Y HN -0.013 nan 8.280 nan 0.000 0.524 70 E N -0.522 119.639 120.200 -0.065 0.000 2.416 70 E HA -0.183 4.164 4.350 -0.004 0.000 0.249 70 E C -0.668 175.869 176.600 -0.105 0.000 1.124 70 E CA 0.157 56.513 56.400 -0.074 0.000 0.732 70 E CB -1.535 28.133 29.700 -0.053 0.000 1.286 70 E HN 0.034 nan 8.360 nan 0.000 0.394 71 V N 1.758 121.565 119.914 -0.179 0.000 2.479 71 V HA -0.018 4.099 4.120 -0.004 0.000 0.281 71 V C 1.550 177.587 176.094 -0.095 0.000 1.031 71 V CA 1.279 63.447 62.300 -0.221 0.000 1.038 71 V CB 1.417 32.972 31.823 -0.447 0.000 0.981 71 V HN 0.475 nan 8.190 nan 0.000 0.478 72 S N 3.643 119.305 115.700 -0.062 0.000 2.514 72 S HA 0.534 5.002 4.470 -0.004 0.000 0.223 72 S C 0.545 175.154 174.600 0.015 0.000 1.046 72 S CA 0.342 58.532 58.200 -0.016 0.000 0.914 72 S CB 0.553 63.745 63.200 -0.013 0.000 0.807 72 S HN 1.027 nan 8.310 nan 0.000 0.497 73 A N 1.166 123.994 122.820 0.012 0.000 2.566 73 A HA 0.773 5.091 4.320 -0.004 0.000 0.292 73 A C -0.845 176.762 177.584 0.038 0.000 1.112 73 A CA -0.544 51.525 52.037 0.053 0.000 0.707 73 A CB 1.480 20.510 19.000 0.051 0.000 1.302 73 A HN 0.952 nan 8.150 nan 0.000 0.409 74 V N -1.000 118.951 119.914 0.063 0.000 2.513 74 V HA 0.786 4.904 4.120 -0.004 0.000 0.299 74 V C -2.755 173.337 176.094 -0.003 0.000 1.035 74 V CA -2.277 60.022 62.300 -0.001 0.000 0.889 74 V CB 1.158 32.924 31.823 -0.096 0.000 0.988 74 V HN 0.718 nan 8.190 nan 0.000 0.440 75 P HA 0.323 nan 4.420 nan 0.000 0.271 75 P C -0.294 176.986 177.300 -0.033 0.000 1.220 75 P CA 0.322 63.416 63.100 -0.010 0.000 0.768 75 P CB 0.688 32.384 31.700 -0.007 0.000 0.848 76 T N 2.465 116.999 114.554 -0.032 0.000 2.786 76 T HA 0.348 4.696 4.350 -0.004 0.000 0.283 76 T C -0.191 174.437 174.700 -0.120 0.000 0.992 76 T CA -0.427 61.606 62.100 -0.112 0.000 0.954 76 T CB 1.002 69.783 68.868 -0.144 0.000 0.934 76 T HN 0.055 nan 8.240 nan 0.000 0.440 77 V N 5.544 125.196 119.914 -0.436 0.000 2.370 77 V HA 0.488 4.605 4.120 -0.004 0.000 0.283 77 V C -0.295 175.636 176.094 -0.272 0.000 1.023 77 V CA -0.752 61.263 62.300 -0.476 0.000 0.857 77 V CB 1.115 32.274 31.823 -1.106 0.000 0.985 77 V HN 0.703 nan 8.190 nan 0.000 0.443 78 L N 4.219 125.444 121.223 0.003 0.000 2.334 78 L HA 0.856 5.194 4.340 -0.004 0.000 0.276 78 L C 0.268 177.230 176.870 0.153 0.000 1.014 78 L CA -0.663 54.237 54.840 0.100 0.000 0.815 78 L CB 1.754 43.893 42.059 0.134 0.000 1.268 78 L HN 0.651 nan 8.230 nan 0.000 0.428 79 A N 4.593 127.535 122.820 0.204 0.000 2.260 79 A HA 0.813 5.131 4.320 -0.004 0.000 0.314 79 A C -0.404 177.221 177.584 0.068 0.000 1.257 79 A CA -0.429 51.687 52.037 0.132 0.000 0.871 79 A CB 0.600 19.629 19.000 0.048 0.000 1.166 79 A HN 0.750 nan 8.150 nan 0.000 0.522 80 M N 2.272 121.893 119.600 0.035 0.000 2.383 80 M HA 0.491 4.969 4.480 -0.004 0.000 0.325 80 M C -0.375 175.928 176.300 0.005 0.000 1.092 80 M CA -0.269 55.049 55.300 0.031 0.000 0.961 80 M CB 2.356 34.971 32.600 0.025 0.000 1.672 80 M HN 0.692 nan 8.290 nan 0.000 0.438 81 K N 1.967 122.375 120.400 0.014 0.000 2.535 81 K HA 0.361 4.679 4.320 -0.004 0.000 0.251 81 K C -0.915 175.694 176.600 0.015 0.000 0.942 81 K CA -0.378 55.910 56.287 0.003 0.000 0.798 81 K CB 1.304 33.800 32.500 -0.007 0.000 1.267 81 K HN 0.855 nan 8.250 nan 0.000 0.434 82 N N 2.249 120.954 118.700 0.010 0.000 2.740 82 N HA -0.246 4.492 4.740 -0.004 0.000 0.248 82 N C 0.431 175.959 175.510 0.030 0.000 1.062 82 N CA 0.718 53.777 53.050 0.015 0.000 0.704 82 N CB -0.832 37.663 38.487 0.014 0.000 0.968 82 N HN 1.058 nan 8.380 nan 0.000 0.547 83 G N -1.137 107.685 108.800 0.038 0.000 2.184 83 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.264 83 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.264 83 G C -0.461 174.508 174.900 0.116 0.000 0.975 83 G CA 0.711 45.855 45.100 0.074 0.000 0.642 83 G HN 0.599 nan 8.290 nan 0.000 0.536 84 D N 0.015 120.472 120.400 0.096 0.000 2.350 84 D HA 0.471 5.109 4.640 -0.004 0.000 0.245 84 D C 0.197 176.570 176.300 0.122 0.000 1.036 84 D CA -0.636 53.431 54.000 0.111 0.000 0.848 84 D CB 2.411 43.253 40.800 0.071 0.000 1.307 84 D HN 0.031 nan 8.370 nan 0.000 0.469 85 V N 1.889 121.900 119.914 0.161 0.000 2.485 85 V HA -0.021 4.096 4.120 -0.004 0.000 0.287 85 V C 1.471 177.623 176.094 0.098 0.000 1.022 85 V CA 0.133 62.524 62.300 0.151 0.000 1.067 85 V CB 0.955 32.896 31.823 0.196 0.000 0.967 85 V HN 0.537 nan 8.190 nan 0.000 0.479 86 V N 0.481 120.441 119.914 0.077 0.000 3.635 86 V HA 0.467 4.585 4.120 -0.004 0.000 0.266 86 V C 0.332 176.462 176.094 0.059 0.000 1.316 86 V CA 0.344 62.675 62.300 0.051 0.000 1.060 86 V CB 0.630 32.464 31.823 0.018 0.000 0.820 86 V HN 0.735 nan 8.190 nan 0.000 0.447 87 D N 0.374 120.832 120.400 0.097 0.000 2.596 87 D HA 0.617 5.255 4.640 -0.004 0.000 0.262 87 D C -1.225 175.228 176.300 0.255 0.000 1.210 87 D CA -0.395 53.708 54.000 0.170 0.000 0.873 87 D CB 2.785 43.672 40.800 0.145 0.000 1.408 87 D HN 0.539 nan 8.370 nan 0.000 0.441 88 K N -0.185 120.389 120.400 0.290 0.000 2.527 88 K HA 0.716 5.034 4.320 -0.004 0.000 0.260 88 K C -1.522 175.213 176.600 0.225 0.000 0.937 88 K CA -0.918 55.480 56.287 0.186 0.000 0.826 88 K CB 1.627 34.175 32.500 0.080 0.000 1.359 88 K HN 0.299 nan 8.250 nan 0.000 0.434 89 F N -0.884 119.041 119.950 -0.040 0.000 2.599 89 F HA 0.756 5.281 4.527 -0.004 0.000 0.311 89 F C -1.511 174.243 175.800 -0.076 0.000 1.076 89 F CA -1.356 56.587 58.000 -0.095 0.000 0.937 89 F CB 1.574 40.450 39.000 -0.207 0.000 1.282 89 F HN 0.170 nan 8.300 nan 0.000 0.460 90 V N 2.589 122.581 119.914 0.130 0.000 2.459 90 V HA 0.887 5.005 4.120 -0.004 0.000 0.295 90 V C 0.419 176.600 176.094 0.145 0.000 1.029 90 V CA 0.262 62.599 62.300 0.061 0.000 0.874 90 V CB 0.546 32.388 31.823 0.032 0.000 0.985 90 V HN 1.527 nan 8.190 nan 0.000 0.438 91 G N 4.739 113.610 108.800 0.117 0.000 2.500 91 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.209 91 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.209 91 G C -0.896 174.091 174.900 0.145 0.000 1.283 91 G CA -0.523 44.642 45.100 0.109 0.000 0.960 91 G HN 0.591 nan 8.290 nan 0.000 0.528 92 I N 0.437 121.052 120.570 0.074 0.000 2.612 92 I HA 0.701 4.869 4.170 -0.004 0.000 0.295 92 I C 0.122 176.219 176.117 -0.034 0.000 1.011 92 I CA -0.223 61.100 61.300 0.039 0.000 1.326 92 I CB 1.548 39.555 38.000 0.012 0.000 1.427 92 I HN 0.641 nan 8.210 nan 0.000 0.537 93 K N 3.760 124.104 120.400 -0.094 0.000 2.464 93 K HA 0.268 4.586 4.320 -0.004 0.000 0.253 93 K C -0.622 175.892 176.600 -0.143 0.000 0.933 93 K CA -0.623 55.529 56.287 -0.226 0.000 0.801 93 K CB 1.152 33.328 32.500 -0.541 0.000 1.271 93 K HN 0.478 nan 8.250 nan 0.000 0.430 94 D N 1.353 121.674 120.400 -0.131 0.000 2.419 94 D HA -0.077 4.560 4.640 -0.004 0.000 0.236 94 D C 0.675 176.925 176.300 -0.083 0.000 1.165 94 D CA 0.549 54.497 54.000 -0.087 0.000 0.882 94 D CB 1.177 41.932 40.800 -0.075 0.000 1.201 94 D HN 0.571 nan 8.370 nan 0.000 0.443 95 E N 1.615 121.783 120.200 -0.053 0.000 2.070 95 E HA -0.204 4.144 4.350 -0.004 0.000 0.197 95 E C 1.221 177.802 176.600 -0.033 0.000 1.004 95 E CA 1.570 57.948 56.400 -0.038 0.000 0.805 95 E CB 0.055 29.739 29.700 -0.027 0.000 0.744 95 E HN 0.443 nan 8.360 nan 0.000 0.451 96 D N -0.282 120.098 120.400 -0.033 0.000 2.117 96 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 96 D C 1.951 178.232 176.300 -0.031 0.000 0.987 96 D CA 0.967 54.951 54.000 -0.027 0.000 0.829 96 D CB -0.111 40.674 40.800 -0.025 0.000 0.961 96 D HN 0.358 nan 8.370 nan 0.000 0.460 97 Q N -0.051 119.714 119.800 -0.060 0.000 2.167 97 Q HA -0.039 4.299 4.340 -0.004 0.000 0.202 97 Q C 2.443 178.392 176.000 -0.084 0.000 0.970 97 Q CA 0.524 56.274 55.803 -0.087 0.000 0.855 97 Q CB 0.103 28.748 28.738 -0.155 0.000 0.911 97 Q HN 0.311 nan 8.270 nan 0.000 0.438 98 L N 0.383 121.555 121.223 -0.085 0.000 2.179 98 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 98 L C 2.232 179.145 176.870 0.072 0.000 1.096 98 L CA 0.670 55.496 54.840 -0.023 0.000 0.779 98 L CB -0.102 41.937 42.059 -0.034 0.000 0.922 98 L HN 0.207 nan 8.230 nan 0.000 0.443 99 E N 0.114 120.334 120.200 0.032 0.000 2.107 99 E HA -0.149 4.199 4.350 -0.004 0.000 0.191 99 E C 2.219 178.846 176.600 0.044 0.000 0.982 99 E CA 1.161 57.580 56.400 0.033 0.000 0.809 99 E CB 0.020 29.725 29.700 0.008 0.000 0.756 99 E HN 0.430 nan 8.360 nan 0.000 0.459 100 A N 0.951 123.799 122.820 0.046 0.000 1.877 100 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 100 A C 2.078 179.715 177.584 0.087 0.000 1.186 100 A CA 1.272 53.339 52.037 0.049 0.000 0.620 100 A CB -0.915 18.107 19.000 0.036 0.000 0.822 100 A HN 0.285 nan 8.150 nan 0.000 0.443 101 F N -0.241 119.696 119.950 -0.021 0.000 2.126 101 F HA -0.169 4.356 4.527 -0.004 0.000 0.299 101 F C 1.859 177.680 175.800 0.034 0.000 1.096 101 F CA 1.919 59.930 58.000 0.018 0.000 1.255 101 F CB -0.172 38.852 39.000 0.041 0.000 0.997 101 F HN 0.188 nan 8.300 nan 0.000 0.479 102 L N 0.039 121.329 121.223 0.112 0.000 2.270 102 L HA -0.037 4.301 4.340 -0.004 0.000 0.210 102 L C 2.164 179.009 176.870 -0.041 0.000 1.104 102 L CA 1.408 56.261 54.840 0.022 0.000 0.804 102 L CB -0.578 41.534 42.059 0.087 0.000 0.937 102 L HN -0.024 nan 8.230 nan 0.000 0.450 103 K N -0.894 119.491 120.400 -0.024 0.000 2.167 103 K HA -0.083 4.235 4.320 -0.004 0.000 0.203 103 K C 1.964 178.531 176.600 -0.054 0.000 1.052 103 K CA 0.817 57.086 56.287 -0.031 0.000 0.956 103 K CB 0.150 32.642 32.500 -0.014 0.000 0.735 103 K HN 0.215 nan 8.250 nan 0.000 0.451 104 K N 0.654 121.006 120.400 -0.079 0.000 2.103 104 K HA -0.104 4.214 4.320 -0.004 0.000 0.204 104 K C 1.964 178.479 176.600 -0.140 0.000 1.052 104 K CA 0.634 56.861 56.287 -0.099 0.000 0.945 104 K CB -0.024 32.414 32.500 -0.102 0.000 0.722 104 K HN -0.022 nan 8.250 nan 0.000 0.443 105 L N 1.257 122.352 121.223 -0.213 0.000 2.005 105 L HA -0.098 4.239 4.340 -0.004 0.000 0.207 105 L C 1.874 178.678 176.870 -0.111 0.000 1.072 105 L CA 1.606 56.322 54.840 -0.205 0.000 0.744 105 L CB -0.176 41.707 42.059 -0.293 0.000 0.895 105 L HN 0.104 nan 8.230 nan 0.000 0.433 106 I N -0.625 119.894 120.570 -0.085 0.000 2.202 106 I HA 0.080 4.248 4.170 -0.004 0.000 0.242 106 I C 1.335 177.428 176.117 -0.039 0.000 1.091 106 I CA 0.741 62.011 61.300 -0.050 0.000 1.368 106 I CB -0.793 37.186 38.000 -0.036 0.000 1.058 106 I HN 0.489 nan 8.210 nan 0.000 0.410 107 G N 0.000 108.775 108.800 -0.041 0.000 5.446 107 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 107 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925