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 1w3e_1_X DATA FIRST_RESID 0 DATA SEQUENCE MVDFAFELRK AQDTGKIVMG ARKSIQYAKM GGAKLIIVAR NARPDIKEDI DATA SEQUENCE EYYARLSGIA VYEFEGTSVE LGTLLGRPHT VSALAVVDPG ESRILALGG 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 0.000 176.335 176.300 0.058 0.000 1.140 0 M CA 0.000 55.327 55.300 0.045 0.000 0.988 0 M CB 0.000 32.629 32.600 0.048 0.000 1.302 1 V N 3.602 123.554 119.914 0.063 0.000 2.450 1 V HA 0.062 4.254 4.120 0.120 0.000 0.281 1 V C 0.064 176.225 176.094 0.113 0.000 1.019 1 V CA 0.451 62.796 62.300 0.075 0.000 1.062 1 V CB 0.417 32.267 31.823 0.045 0.000 0.979 1 V HN 0.679 nan 8.190 nan 0.000 0.477 2 D N 4.522 125.004 120.400 0.137 0.000 2.422 2 D HA 0.034 4.747 4.640 0.120 0.000 0.227 2 D C 0.700 177.110 176.300 0.183 0.000 1.190 2 D CA -0.322 53.785 54.000 0.177 0.000 0.905 2 D CB 0.502 41.416 40.800 0.189 0.000 1.034 2 D HN 0.417 nan 8.370 nan 0.000 0.507 3 F N 4.414 124.408 119.950 0.073 0.000 2.043 3 F HA -0.257 4.327 4.527 0.095 0.000 0.297 3 F C 2.036 177.851 175.800 0.024 0.000 1.121 3 F CA 2.245 60.263 58.000 0.031 0.000 1.199 3 F CB -0.210 38.859 39.000 0.115 0.000 0.968 3 F HN 0.441 nan 8.300 nan 0.000 0.478 4 A N -0.030 122.887 122.820 0.162 0.000 1.883 4 A HA -0.231 4.161 4.320 0.120 0.000 0.217 4 A C 2.159 179.716 177.584 -0.044 0.000 1.186 4 A CA 1.746 53.799 52.037 0.027 0.000 0.624 4 A CB -1.654 17.451 19.000 0.175 0.000 0.822 4 A HN 0.567 nan 8.150 nan 0.000 0.444 5 F N 1.015 120.922 119.950 -0.071 0.000 2.075 5 F HA -0.130 4.471 4.527 0.123 0.000 0.297 5 F C 2.229 177.951 175.800 -0.130 0.000 1.113 5 F CA 2.101 60.054 58.000 -0.078 0.000 1.218 5 F CB -0.229 38.748 39.000 -0.039 0.000 0.984 5 F HN 0.230 nan 8.300 nan 0.000 0.472 6 E N 0.288 120.288 120.200 -0.332 0.000 2.150 6 E HA -0.172 4.250 4.350 0.120 0.000 0.193 6 E C 2.225 178.545 176.600 -0.467 0.000 0.985 6 E CA 1.035 57.169 56.400 -0.442 0.000 0.814 6 E CB -0.816 28.754 29.700 -0.217 0.000 0.752 6 E HN 0.444 nan 8.360 nan 0.000 0.466 7 L N 1.183 122.088 121.223 -0.531 0.000 2.027 7 L HA -0.074 4.338 4.340 0.120 0.000 0.206 7 L C 2.473 179.108 176.870 -0.391 0.000 1.074 7 L CA 1.670 56.186 54.840 -0.541 0.000 0.745 7 L CB -0.353 41.208 42.059 -0.829 0.000 0.898 7 L HN -0.089 nan 8.230 nan 0.000 0.433 8 R N -0.321 119.960 120.500 -0.365 0.000 2.091 8 R HA -0.233 4.179 4.340 0.120 0.000 0.238 8 R C 2.466 178.582 176.300 -0.307 0.000 1.136 8 R CA 1.970 57.905 56.100 -0.275 0.000 0.959 8 R CB -0.227 29.955 30.300 -0.196 0.000 0.856 8 R HN 0.393 nan 8.270 nan 0.000 0.437 9 K N -0.243 119.878 120.400 -0.466 0.000 2.057 9 K HA -0.120 4.272 4.320 0.120 0.000 0.207 9 K C 1.896 178.326 176.600 -0.284 0.000 1.049 9 K CA 1.401 57.425 56.287 -0.438 0.000 0.931 9 K CB -0.138 31.945 32.500 -0.695 0.000 0.714 9 K HN 0.239 nan 8.250 nan 0.000 0.440 10 A N 1.153 123.805 122.820 -0.280 0.000 1.883 10 A HA -0.266 4.126 4.320 0.120 0.000 0.217 10 A C 2.122 179.606 177.584 -0.167 0.000 1.186 10 A CA 1.823 53.738 52.037 -0.202 0.000 0.624 10 A CB -0.760 18.117 19.000 -0.206 0.000 0.822 10 A HN 0.586 nan 8.150 nan 0.000 0.444 11 Q N -0.803 118.890 119.800 -0.179 0.000 2.096 11 Q HA -0.240 4.172 4.340 0.120 0.000 0.204 11 Q C 1.071 177.002 176.000 -0.115 0.000 0.982 11 Q CA 1.958 57.675 55.803 -0.142 0.000 0.850 11 Q CB -0.127 28.525 28.738 -0.144 0.000 0.901 11 Q HN 0.622 nan 8.270 nan 0.000 0.422 12 D N -1.048 119.277 120.400 -0.124 0.000 2.271 12 D HA -0.049 4.663 4.640 0.120 0.000 0.206 12 D C 1.604 177.855 176.300 -0.082 0.000 0.967 12 D CA 1.653 55.597 54.000 -0.094 0.000 0.867 12 D CB 0.337 41.080 40.800 -0.094 0.000 0.960 12 D HN 0.450 nan 8.370 nan 0.000 0.509 13 T N -3.196 111.301 114.554 -0.095 0.000 2.985 13 T HA 0.382 4.804 4.350 0.120 0.000 0.254 13 T C 1.052 175.711 174.700 -0.069 0.000 1.021 13 T CA 0.186 62.241 62.100 -0.075 0.000 0.957 13 T CB 1.065 69.886 68.868 -0.078 0.000 1.047 13 T HN 0.032 nan 8.240 nan 0.000 0.511 14 G N 0.372 109.123 108.800 -0.081 0.000 3.286 14 G HA2 0.638 4.670 3.960 0.120 0.000 0.166 14 G HA3 0.638 4.670 3.960 0.120 0.000 0.166 14 G C -1.419 173.439 174.900 -0.070 0.000 1.155 14 G CA -0.796 44.260 45.100 -0.072 0.000 0.871 14 G HN 0.365 nan 8.290 nan 0.000 0.637 15 K N 0.022 120.376 120.400 -0.077 0.000 2.581 15 K HA 0.535 4.927 4.320 0.120 0.000 0.249 15 K C -1.711 174.821 176.600 -0.113 0.000 0.966 15 K CA -0.447 55.790 56.287 -0.083 0.000 0.811 15 K CB 1.696 34.160 32.500 -0.060 0.000 1.223 15 K HN 0.379 nan 8.250 nan 0.000 0.438 16 I N 3.717 124.208 120.570 -0.131 0.000 2.785 16 I HA 0.428 4.670 4.170 0.120 0.000 0.302 16 I C -0.284 175.717 176.117 -0.193 0.000 1.069 16 I CA -1.365 59.840 61.300 -0.158 0.000 1.045 16 I CB 2.230 40.148 38.000 -0.136 0.000 1.236 16 I HN 0.342 nan 8.210 nan 0.000 0.429 17 V N 2.323 122.083 119.914 -0.257 0.000 2.628 17 V HA 0.640 4.832 4.120 0.120 0.000 0.306 17 V C -0.511 175.488 176.094 -0.159 0.000 1.045 17 V CA -0.669 61.477 62.300 -0.258 0.000 0.905 17 V CB 1.891 33.426 31.823 -0.479 0.000 0.997 17 V HN 0.691 nan 8.190 nan 0.000 0.436 18 M N 3.468 123.008 119.600 -0.100 0.000 2.436 18 M HA 0.819 5.371 4.480 0.120 0.000 0.331 18 M C 0.363 176.646 176.300 -0.028 0.000 1.135 18 M CA 0.346 55.614 55.300 -0.054 0.000 0.987 18 M CB 1.956 34.531 32.600 -0.042 0.000 1.687 18 M HN 1.471 nan 8.290 nan 0.000 0.445 19 G N 1.004 109.801 108.800 -0.004 0.000 2.629 19 G HA2 0.053 4.085 3.960 0.120 0.000 0.686 19 G HA3 0.053 4.085 3.960 0.120 0.000 0.686 19 G C 0.078 174.994 174.900 0.028 0.000 1.232 19 G CA -0.362 44.746 45.100 0.014 0.000 0.803 19 G HN 0.953 nan 8.290 nan 0.000 0.638 20 A N 0.830 123.674 122.820 0.040 0.000 1.902 20 A HA 0.020 4.412 4.320 0.120 0.000 0.217 20 A C 2.380 179.999 177.584 0.059 0.000 1.181 20 A CA 2.395 54.465 52.037 0.056 0.000 0.623 20 A CB -0.378 18.657 19.000 0.059 0.000 0.818 20 A HN 1.110 nan 8.150 nan 0.000 0.443 21 R N -0.007 120.521 120.500 0.046 0.000 2.082 21 R HA -0.176 4.236 4.340 0.120 0.000 0.234 21 R C 2.104 178.440 176.300 0.059 0.000 1.136 21 R CA 2.110 58.236 56.100 0.045 0.000 0.935 21 R CB -0.287 30.033 30.300 0.033 0.000 0.842 21 R HN 0.501 nan 8.270 nan 0.000 0.430 22 K N -0.241 120.198 120.400 0.065 0.000 2.097 22 K HA -0.023 4.369 4.320 0.120 0.000 0.205 22 K C 2.235 178.921 176.600 0.142 0.000 1.050 22 K CA 1.549 57.906 56.287 0.116 0.000 0.938 22 K CB 0.022 32.552 32.500 0.050 0.000 0.718 22 K HN 0.123 nan 8.250 nan 0.000 0.442 23 S N 1.485 117.226 115.700 0.069 0.000 2.353 23 S HA -0.133 4.409 4.470 0.120 0.000 0.222 23 S C 1.988 176.657 174.600 0.115 0.000 1.035 23 S CA 1.191 59.437 58.200 0.077 0.000 1.025 23 S CB -0.263 62.974 63.200 0.062 0.000 0.902 23 S HN 0.199 nan 8.310 nan 0.000 0.440 24 I N 1.286 121.913 120.570 0.096 0.000 2.163 24 I HA -0.273 3.969 4.170 0.120 0.000 0.243 24 I C 2.824 178.915 176.117 -0.043 0.000 1.085 24 I CA 1.504 62.844 61.300 0.066 0.000 1.347 24 I CB -0.420 37.630 38.000 0.083 0.000 1.044 24 I HN 0.322 nan 8.210 nan 0.000 0.408 25 Q N 0.469 120.267 119.800 -0.004 0.000 2.077 25 Q HA -0.259 4.153 4.340 0.120 0.000 0.206 25 Q C 2.147 178.114 176.000 -0.055 0.000 0.989 25 Q CA 2.115 57.888 55.803 -0.050 0.000 0.853 25 Q CB -0.337 28.409 28.738 0.015 0.000 0.907 25 Q HN 0.518 nan 8.270 nan 0.000 0.418 26 Y N -0.618 119.649 120.300 -0.055 0.000 2.293 26 Y HA -0.107 4.512 4.550 0.115 0.000 0.291 26 Y C 2.255 178.135 175.900 -0.033 0.000 1.137 26 Y CA 0.784 58.861 58.100 -0.038 0.000 1.202 26 Y CB -0.241 38.208 38.460 -0.020 0.000 0.990 26 Y HN 0.307 nan 8.280 nan 0.000 0.537 27 A N 0.153 123.042 122.820 0.116 0.000 1.877 27 A HA -0.227 4.165 4.320 0.120 0.000 0.216 27 A C 2.171 179.758 177.584 0.005 0.000 1.186 27 A CA 1.852 53.937 52.037 0.079 0.000 0.620 27 A CB -0.571 18.510 19.000 0.135 0.000 0.822 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 K N -0.340 119.982 120.400 -0.131 0.000 2.057 28 K HA -0.145 4.247 4.320 0.120 0.000 0.207 28 K C 2.099 178.623 176.600 -0.127 0.000 1.049 28 K CA 1.817 57.962 56.287 -0.237 0.000 0.931 28 K CB -0.245 31.959 32.500 -0.494 0.000 0.714 28 K HN 0.703 nan 8.250 nan 0.000 0.440 29 M N -1.883 117.636 119.600 -0.135 0.000 2.595 29 M HA 0.170 4.722 4.480 0.120 0.000 0.248 29 M C 0.752 177.004 176.300 -0.079 0.000 1.119 29 M CA 1.401 56.623 55.300 -0.128 0.000 1.079 29 M CB 0.378 32.849 32.600 -0.214 0.000 1.472 29 M HN 0.178 nan 8.290 nan 0.000 0.501 30 G N 0.464 109.241 108.800 -0.039 0.000 2.176 30 G HA2 -0.220 3.812 3.960 0.120 0.000 0.252 30 G HA3 -0.220 3.812 3.960 0.120 0.000 0.252 30 G C 0.505 175.411 174.900 0.009 0.000 1.024 30 G CA 0.088 45.184 45.100 -0.007 0.000 0.755 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 G N -1.123 107.694 108.800 0.028 0.000 3.159 31 G HA2 0.663 4.695 3.960 0.120 0.000 0.232 31 G HA3 0.663 4.695 3.960 0.120 0.000 0.232 31 G C 0.595 175.620 174.900 0.208 0.000 1.116 31 G CA 1.079 46.228 45.100 0.082 0.000 0.767 31 G HN 1.559 nan 8.290 nan 0.000 0.547 32 A N 0.020 122.944 122.820 0.173 0.000 2.320 32 A HA 0.728 5.120 4.320 0.120 0.000 0.334 32 A C 0.806 178.431 177.584 0.068 0.000 1.147 32 A CA -0.594 51.517 52.037 0.123 0.000 0.820 32 A CB 1.294 20.363 19.000 0.115 0.000 1.218 32 A HN 0.099 nan 8.150 nan 0.000 0.482 33 K N -0.410 120.015 120.400 0.041 0.000 2.354 33 K HA 0.282 4.674 4.320 0.120 0.000 0.194 33 K C -0.805 175.813 176.600 0.029 0.000 1.045 33 K CA 0.393 56.696 56.287 0.028 0.000 1.026 33 K CB 0.316 32.823 32.500 0.011 0.000 0.866 33 K HN 0.501 nan 8.250 nan 0.000 0.530 34 L N 0.817 122.060 121.223 0.032 0.000 2.545 34 L HA 0.380 4.792 4.340 0.120 0.000 0.258 34 L C -1.988 174.919 176.870 0.062 0.000 0.942 34 L CA -0.641 54.229 54.840 0.050 0.000 0.855 34 L CB 1.766 43.847 42.059 0.036 0.000 1.374 34 L HN -0.186 nan 8.230 nan 0.000 0.411 35 I N 5.202 125.828 120.570 0.093 0.000 2.404 35 I HA 0.474 4.716 4.170 0.120 0.000 0.293 35 I C -0.280 175.929 176.117 0.154 0.000 0.992 35 I CA -0.454 60.907 61.300 0.103 0.000 1.149 35 I CB 1.526 39.587 38.000 0.103 0.000 1.315 35 I HN 0.524 nan 8.210 nan 0.000 0.446 36 I N 6.149 126.817 120.570 0.164 0.000 2.378 36 I HA 0.448 4.690 4.170 0.120 0.000 0.291 36 I C -0.247 175.981 176.117 0.185 0.000 0.992 36 I CA -0.917 60.535 61.300 0.253 0.000 1.154 36 I CB 2.065 40.258 38.000 0.322 0.000 1.315 36 I HN 0.363 nan 8.210 nan 0.000 0.448 37 V N 3.197 123.214 119.914 0.172 0.000 2.604 37 V HA 0.865 5.057 4.120 0.120 0.000 0.305 37 V C 0.230 176.417 176.094 0.156 0.000 1.043 37 V CA -0.744 61.633 62.300 0.129 0.000 0.888 37 V CB 1.408 33.282 31.823 0.084 0.000 0.995 37 V HN 0.780 nan 8.190 nan 0.000 0.429 38 A N 3.860 126.785 122.820 0.175 0.000 2.425 38 A HA 0.433 4.825 4.320 0.120 0.000 0.242 38 A C 1.292 178.924 177.584 0.080 0.000 1.077 38 A CA 0.054 52.223 52.037 0.221 0.000 0.781 38 A CB 0.136 19.269 19.000 0.220 0.000 1.020 38 A HN 1.052 nan 8.150 nan 0.000 0.494 39 R N 0.709 121.212 120.500 0.004 0.000 2.117 39 R HA -0.165 4.247 4.340 0.120 0.000 0.243 39 R C 0.840 177.125 176.300 -0.026 0.000 1.143 39 R CA 1.886 57.948 56.100 -0.063 0.000 0.968 39 R CB -0.086 30.133 30.300 -0.135 0.000 0.863 39 R HN 0.934 nan 8.270 nan 0.000 0.444 40 N N -0.146 118.555 118.700 0.003 0.000 2.238 40 N HA 0.046 4.858 4.740 0.120 0.000 0.222 40 N C -0.560 174.967 175.510 0.028 0.000 1.133 40 N CA 0.172 53.228 53.050 0.010 0.000 0.854 40 N CB 0.393 38.886 38.487 0.011 0.000 1.041 40 N HN 0.063 nan 8.380 nan 0.000 0.510 41 A N 1.277 124.120 122.820 0.039 0.000 2.561 41 A HA 0.032 4.424 4.320 0.120 0.000 0.234 41 A C 0.618 178.221 177.584 0.031 0.000 1.055 41 A CA -0.269 51.795 52.037 0.044 0.000 0.756 41 A CB -0.031 19.001 19.000 0.054 0.000 0.986 41 A HN 0.499 nan 8.150 nan 0.000 0.505 42 R N 2.657 123.177 120.500 0.033 0.000 2.583 42 R HA 0.038 4.450 4.340 0.120 0.000 0.274 42 R C -1.585 174.729 176.300 0.024 0.000 0.998 42 R CA -0.742 55.373 56.100 0.026 0.000 1.081 42 R CB 0.287 30.603 30.300 0.028 0.000 0.940 42 R HN 0.507 nan 8.270 nan 0.000 0.413 43 P HA -0.256 nan 4.420 nan 0.000 0.216 43 P C 0.433 177.742 177.300 0.015 0.000 1.157 43 P CA 1.729 64.836 63.100 0.011 0.000 0.880 43 P CB 0.020 31.722 31.700 0.004 0.000 0.791 44 D N -1.130 119.280 120.400 0.016 0.000 2.219 44 D HA -0.132 4.580 4.640 0.120 0.000 0.205 44 D C 1.694 178.017 176.300 0.038 0.000 0.970 44 D CA 1.044 55.055 54.000 0.018 0.000 0.851 44 D CB -0.594 40.215 40.800 0.015 0.000 0.943 44 D HN 0.066 nan 8.370 nan 0.000 0.488 45 I N 1.805 122.404 120.570 0.047 0.000 2.163 45 I HA -0.195 4.047 4.170 0.120 0.000 0.240 45 I C 2.490 178.651 176.117 0.073 0.000 1.081 45 I CA 0.865 62.206 61.300 0.068 0.000 1.353 45 I CB -1.009 37.028 38.000 0.062 0.000 1.054 45 I HN -0.001 nan 8.210 nan 0.000 0.407 46 K N 0.563 120.996 120.400 0.054 0.000 2.074 46 K HA -0.211 4.181 4.320 0.120 0.000 0.209 46 K C 1.998 178.629 176.600 0.053 0.000 1.048 46 K CA 1.653 57.970 56.287 0.051 0.000 0.926 46 K CB -0.150 32.368 32.500 0.030 0.000 0.713 46 K HN 0.439 nan 8.250 nan 0.000 0.444 47 E N 0.508 120.731 120.200 0.038 0.000 2.107 47 E HA -0.152 4.270 4.350 0.120 0.000 0.191 47 E C 1.636 178.258 176.600 0.036 0.000 0.982 47 E CA 0.905 57.320 56.400 0.025 0.000 0.809 47 E CB 0.029 29.727 29.700 -0.002 0.000 0.756 47 E HN 0.251 nan 8.360 nan 0.000 0.459 48 D N 0.986 121.419 120.400 0.055 0.000 2.084 48 D HA -0.137 4.575 4.640 0.120 0.000 0.194 48 D C 1.989 178.400 176.300 0.185 0.000 0.990 48 D CA 0.839 54.895 54.000 0.093 0.000 0.826 48 D CB -0.238 40.683 40.800 0.202 0.000 0.971 48 D HN 0.131 nan 8.370 nan 0.000 0.453 49 I N 1.075 121.763 120.570 0.196 0.000 2.151 49 I HA -0.288 3.954 4.170 0.120 0.000 0.243 49 I C 2.265 178.465 176.117 0.139 0.000 1.080 49 I CA 1.343 62.760 61.300 0.195 0.000 1.339 49 I CB -0.223 37.861 38.000 0.139 0.000 1.039 49 I HN 0.041 nan 8.210 nan 0.000 0.409 50 E N -0.313 119.946 120.200 0.097 0.000 2.077 50 E HA -0.281 4.141 4.350 0.120 0.000 0.193 50 E C 2.040 178.671 176.600 0.053 0.000 0.989 50 E CA 1.574 58.016 56.400 0.069 0.000 0.800 50 E CB -0.249 29.484 29.700 0.055 0.000 0.746 50 E HN 0.513 nan 8.360 nan 0.000 0.452 51 Y N 0.379 120.626 120.300 -0.088 0.000 2.089 51 Y HA -0.296 4.323 4.550 0.115 0.000 0.282 51 Y C 1.877 177.686 175.900 -0.152 0.000 1.139 51 Y CA 1.622 59.613 58.100 -0.181 0.000 1.123 51 Y CB -0.579 37.671 38.460 -0.351 0.000 0.980 51 Y HN 0.009 nan 8.280 nan 0.000 0.493 52 Y N 0.176 120.372 120.300 -0.174 0.000 2.224 52 Y HA -0.153 4.456 4.550 0.098 0.000 0.289 52 Y C 2.720 178.516 175.900 -0.174 0.000 1.146 52 Y CA 1.157 59.108 58.100 -0.248 0.000 1.182 52 Y CB -1.304 37.141 38.460 -0.025 0.000 0.983 52 Y HN 0.279 nan 8.280 nan 0.000 0.524 53 A N 0.107 122.958 122.820 0.051 0.000 1.902 53 A HA -0.212 4.180 4.320 0.120 0.000 0.217 53 A C 2.342 179.913 177.584 -0.022 0.000 1.181 53 A CA 1.723 53.780 52.037 0.033 0.000 0.623 53 A CB -0.703 18.332 19.000 0.059 0.000 0.818 53 A HN 0.417 nan 8.150 nan 0.000 0.443 54 R N -0.298 120.163 120.500 -0.066 0.000 2.096 54 R HA -0.056 4.356 4.340 0.120 0.000 0.235 54 R C 1.914 178.147 176.300 -0.113 0.000 1.127 54 R CA 1.346 57.401 56.100 -0.075 0.000 0.968 54 R CB -0.410 29.852 30.300 -0.063 0.000 0.861 54 R HN 0.535 nan 8.270 nan 0.000 0.440 55 L N -0.208 120.884 121.223 -0.219 0.000 2.079 55 L HA -0.162 4.250 4.340 0.120 0.000 0.210 55 L C 1.848 178.672 176.870 -0.077 0.000 1.081 55 L CA 1.407 56.138 54.840 -0.181 0.000 0.752 55 L CB -0.130 41.779 42.059 -0.250 0.000 0.896 55 L HN 0.209 nan 8.230 nan 0.000 0.433 56 S N -1.352 114.318 115.700 -0.049 0.000 2.524 56 S HA 0.228 4.770 4.470 0.120 0.000 0.215 56 S C 1.188 175.783 174.600 -0.008 0.000 0.986 56 S CA 0.523 58.712 58.200 -0.018 0.000 0.911 56 S CB 0.991 64.189 63.200 -0.003 0.000 0.805 56 S HN 0.590 nan 8.310 nan 0.000 0.501 57 G N 1.977 110.771 108.800 -0.009 0.000 2.160 57 G HA2 -0.230 3.802 3.960 0.120 0.000 0.244 57 G HA3 -0.230 3.802 3.960 0.120 0.000 0.244 57 G C -0.104 174.805 174.900 0.015 0.000 1.022 57 G CA -0.227 44.874 45.100 0.003 0.000 0.741 57 G HN 0.489 nan 8.290 nan 0.000 0.508 58 I N 1.244 121.826 120.570 0.021 0.000 2.342 58 I HA 0.545 4.787 4.170 0.120 0.000 0.291 58 I C 1.114 177.259 176.117 0.046 0.000 1.010 58 I CA -0.411 60.911 61.300 0.036 0.000 1.308 58 I CB 1.555 39.583 38.000 0.047 0.000 1.400 58 I HN 0.337 nan 8.210 nan 0.000 0.488 59 A N 6.657 129.509 122.820 0.054 0.000 2.511 59 A HA 0.422 4.814 4.320 0.120 0.000 0.242 59 A C -0.230 177.412 177.584 0.096 0.000 1.069 59 A CA -0.097 51.983 52.037 0.073 0.000 0.763 59 A CB 0.196 19.242 19.000 0.077 0.000 1.001 59 A HN 0.493 nan 8.150 nan 0.000 0.498 60 V N 3.085 123.063 119.914 0.107 0.000 2.448 60 V HA 0.361 4.553 4.120 0.120 0.000 0.295 60 V C -0.757 175.441 176.094 0.172 0.000 1.025 60 V CA -0.357 62.019 62.300 0.126 0.000 0.859 60 V CB 1.209 33.085 31.823 0.088 0.000 0.988 60 V HN 0.800 nan 8.190 nan 0.000 0.431 61 Y N 3.335 123.679 120.300 0.074 0.000 2.341 61 Y HA 0.520 5.115 4.550 0.076 0.000 0.338 61 Y C 0.094 176.040 175.900 0.076 0.000 0.965 61 Y CA -0.587 57.560 58.100 0.078 0.000 1.108 61 Y CB 1.584 40.114 38.460 0.116 0.000 1.180 61 Y HN 0.739 nan 8.280 nan 0.000 0.458 62 E N 7.151 127.016 120.200 -0.558 0.000 2.081 62 E HA 0.142 4.564 4.350 0.120 0.000 0.281 62 E C -1.308 174.909 176.600 -0.637 0.000 0.986 62 E CA -0.772 55.389 56.400 -0.398 0.000 0.796 62 E CB 0.404 29.945 29.700 -0.266 0.000 1.085 62 E HN 0.589 nan 8.360 nan 0.000 0.398 63 F N 4.887 124.585 119.950 -0.419 0.000 2.543 63 F HA 0.005 4.592 4.527 0.100 0.000 0.375 63 F C 0.585 176.213 175.800 -0.287 0.000 1.075 63 F CA -0.515 57.261 58.000 -0.373 0.000 1.225 63 F CB 0.618 39.514 39.000 -0.173 0.000 1.099 63 F HN 0.465 nan 8.300 nan 0.000 0.561 64 E N 4.897 124.574 120.200 -0.872 0.000 2.261 64 E HA 0.474 4.896 4.350 0.120 0.000 0.308 64 E C 0.118 176.096 176.600 -1.035 0.000 1.400 64 E CA -0.163 55.804 56.400 -0.722 0.000 1.542 64 E CB -0.395 29.057 29.700 -0.413 0.000 1.369 64 E HN 0.770 nan 8.360 nan 0.000 0.493 65 G N 0.816 108.848 108.800 -1.279 0.000 2.559 65 G HA2 0.326 4.358 3.960 0.120 0.000 0.291 65 G HA3 0.326 4.358 3.960 0.120 0.000 0.291 65 G C -0.475 174.261 174.900 -0.273 0.000 1.424 65 G CA -0.406 44.205 45.100 -0.816 0.000 0.786 65 G HN 0.218 nan 8.290 nan 0.000 0.485 66 T N -2.001 112.551 114.554 -0.004 0.000 2.816 66 T HA 0.437 4.859 4.350 0.120 0.000 0.282 66 T C 1.974 176.804 174.700 0.216 0.000 0.993 66 T CA 0.825 62.977 62.100 0.086 0.000 0.994 66 T CB 1.221 70.123 68.868 0.057 0.000 1.025 66 T HN 1.459 nan 8.240 nan 0.000 0.529 67 S N 0.217 116.009 115.700 0.152 0.000 2.419 67 S HA -0.129 4.413 4.470 0.120 0.000 0.235 67 S C 1.929 176.605 174.600 0.126 0.000 1.019 67 S CA 1.130 59.416 58.200 0.143 0.000 0.982 67 S CB -1.115 62.144 63.200 0.099 0.000 0.789 67 S HN 0.568 nan 8.310 nan 0.000 0.490 68 V N 2.425 122.405 119.914 0.110 0.000 2.261 68 V HA -0.181 4.011 4.120 0.120 0.000 0.246 68 V C 2.786 178.948 176.094 0.112 0.000 1.047 68 V CA 2.223 64.576 62.300 0.089 0.000 1.015 68 V CB -0.925 30.937 31.823 0.064 0.000 0.642 68 V HN 0.541 nan 8.190 nan 0.000 0.446 69 E N -0.163 120.139 120.200 0.170 0.000 2.085 69 E HA -0.255 4.167 4.350 0.120 0.000 0.194 69 E C 2.123 178.851 176.600 0.214 0.000 0.994 69 E CA 1.395 57.932 56.400 0.229 0.000 0.801 69 E CB -0.261 29.640 29.700 0.335 0.000 0.743 69 E HN 0.385 nan 8.360 nan 0.000 0.453 70 L N 0.818 122.174 121.223 0.222 0.000 2.017 70 L HA -0.048 4.364 4.340 0.120 0.000 0.208 70 L C 2.221 179.077 176.870 -0.024 0.000 1.073 70 L CA 2.211 57.016 54.840 -0.058 0.000 0.745 70 L CB -1.022 41.021 42.059 -0.027 0.000 0.894 70 L HN 0.104 nan 8.230 nan 0.000 0.432 71 G N -1.786 107.037 108.800 0.038 0.000 2.476 71 G HA2 -0.301 3.731 3.960 0.120 0.000 0.218 71 G HA3 -0.301 3.731 3.960 0.120 0.000 0.218 71 G C 1.457 176.368 174.900 0.018 0.000 1.164 71 G CA 1.355 46.475 45.100 0.032 0.000 0.768 71 G HN 0.436 nan 8.290 nan 0.000 0.560 72 T N 1.251 115.823 114.554 0.030 0.000 2.746 72 T HA -0.075 4.348 4.350 0.120 0.000 0.267 72 T C 2.303 177.011 174.700 0.014 0.000 1.039 72 T CA 0.855 62.970 62.100 0.024 0.000 1.142 72 T CB -0.186 68.708 68.868 0.043 0.000 0.866 72 T HN 0.024 nan 8.240 nan 0.000 0.444 73 L N 0.668 121.897 121.223 0.009 0.000 2.079 73 L HA 0.054 4.466 4.340 0.120 0.000 0.210 73 L C 1.990 178.825 176.870 -0.059 0.000 1.081 73 L CA 1.464 56.291 54.840 -0.021 0.000 0.752 73 L CB -0.963 41.065 42.059 -0.053 0.000 0.896 73 L HN 0.308 nan 8.230 nan 0.000 0.433 74 L N -1.161 120.025 121.223 -0.061 0.000 2.612 74 L HA 0.200 4.612 4.340 0.120 0.000 0.230 74 L C 1.435 178.282 176.870 -0.038 0.000 1.140 74 L CA 0.526 55.326 54.840 -0.067 0.000 0.896 74 L CB -0.461 41.559 42.059 -0.064 0.000 1.065 74 L HN 0.477 nan 8.230 nan 0.000 0.447 75 G N -0.074 108.713 108.800 -0.022 0.000 2.159 75 G HA2 -0.236 3.796 3.960 0.120 0.000 0.256 75 G HA3 -0.236 3.796 3.960 0.120 0.000 0.256 75 G C 0.210 175.112 174.900 0.003 0.000 0.977 75 G CA -0.285 44.809 45.100 -0.011 0.000 0.652 75 G HN 0.195 nan 8.290 nan 0.000 0.531 76 R N 0.132 120.639 120.500 0.013 0.000 2.407 76 R HA 0.451 4.863 4.340 0.120 0.000 0.303 76 R C -1.828 174.474 176.300 0.004 0.000 0.981 76 R CA -2.185 53.942 56.100 0.046 0.000 0.905 76 R CB 1.368 31.718 30.300 0.082 0.000 1.099 76 R HN 0.129 nan 8.270 nan 0.000 0.459 77 P HA 0.085 nan 4.420 nan 0.000 0.255 77 P C -0.599 176.368 177.300 -0.556 0.000 1.427 77 P CA 0.412 63.350 63.100 -0.270 0.000 0.863 77 P CB 0.340 31.855 31.700 -0.309 0.000 1.444 78 H N -1.153 117.924 119.070 0.012 0.000 2.894 78 H HA 0.254 4.881 4.556 0.118 0.000 0.368 78 H C 0.368 175.708 175.328 0.021 0.000 1.181 78 H CA -0.465 55.592 56.048 0.015 0.000 1.146 78 H CB 1.552 31.321 29.762 0.011 0.000 1.839 78 H HN -0.119 nan 8.280 nan 0.000 0.557 79 T N -0.645 113.996 114.554 0.146 0.000 2.926 79 T HA 0.316 4.738 4.350 0.120 0.000 0.307 79 T C 0.249 175.004 174.700 0.092 0.000 1.059 79 T CA -0.588 61.571 62.100 0.100 0.000 1.122 79 T CB 0.265 69.184 68.868 0.084 0.000 0.972 79 T HN 0.216 nan 8.240 nan 0.000 0.545 80 V N 2.939 122.899 119.914 0.077 0.000 2.447 80 V HA 0.287 4.479 4.120 0.120 0.000 0.292 80 V C 0.753 176.891 176.094 0.072 0.000 1.021 80 V CA -0.656 61.680 62.300 0.060 0.000 0.850 80 V CB 1.658 33.503 31.823 0.037 0.000 1.005 80 V HN 1.089 nan 8.190 nan 0.000 0.426 81 S N 2.784 118.525 115.700 0.068 0.000 2.446 81 S HA 0.455 4.997 4.470 0.120 0.000 0.225 81 S C 0.603 175.254 174.600 0.084 0.000 1.016 81 S CA 0.892 59.139 58.200 0.079 0.000 0.943 81 S CB 0.356 63.595 63.200 0.065 0.000 0.786 81 S HN 1.046 nan 8.310 nan 0.000 0.508 82 A N 0.625 123.487 122.820 0.069 0.000 2.605 82 A HA 0.675 5.067 4.320 0.120 0.000 0.294 82 A C -1.732 175.878 177.584 0.043 0.000 1.062 82 A CA -0.933 51.146 52.037 0.071 0.000 0.682 82 A CB 0.928 19.972 19.000 0.073 0.000 1.278 82 A HN 0.347 nan 8.150 nan 0.000 0.410 83 L N -1.630 119.618 121.223 0.040 0.000 2.479 83 L HA 1.066 5.478 4.340 0.120 0.000 0.255 83 L C -0.385 176.482 176.870 -0.004 0.000 1.026 83 L CA -0.666 54.171 54.840 -0.004 0.000 0.842 83 L CB 1.859 43.902 42.059 -0.026 0.000 1.444 83 L HN 1.573 nan 8.230 nan 0.000 0.409 84 A N 1.168 123.950 122.820 -0.062 0.000 2.343 84 A HA 0.799 5.191 4.320 0.120 0.000 0.316 84 A C -0.817 176.703 177.584 -0.106 0.000 1.104 84 A CA -0.723 51.276 52.037 -0.064 0.000 0.768 84 A CB 1.647 20.602 19.000 -0.074 0.000 1.213 84 A HN 0.662 nan 8.150 nan 0.000 0.456 85 V N 4.124 124.000 119.914 -0.063 0.000 2.389 85 V HA 0.127 4.319 4.120 0.120 0.000 0.264 85 V C 1.040 177.099 176.094 -0.059 0.000 1.049 85 V CA 0.016 62.270 62.300 -0.077 0.000 0.932 85 V CB 0.808 32.591 31.823 -0.066 0.000 1.011 85 V HN 0.750 nan 8.190 nan 0.000 0.475 86 V N 2.733 122.598 119.914 -0.082 0.000 2.492 86 V HA 0.112 4.304 4.120 0.120 0.000 0.241 86 V C 0.592 176.677 176.094 -0.015 0.000 1.041 86 V CA 1.039 63.321 62.300 -0.031 0.000 1.057 86 V CB 0.041 31.834 31.823 -0.050 0.000 0.711 86 V HN 0.933 nan 8.190 nan 0.000 0.468 87 D N 0.028 120.404 120.400 -0.040 0.000 2.696 87 D HA 0.287 4.999 4.640 0.120 0.000 0.251 87 D C -2.159 174.105 176.300 -0.059 0.000 1.188 87 D CA -2.244 51.734 54.000 -0.037 0.000 0.876 87 D CB 2.415 43.197 40.800 -0.031 0.000 1.334 87 D HN 0.004 nan 8.370 nan 0.000 0.540 88 P HA 0.100 nan 4.420 nan 0.000 0.230 88 P C 0.962 178.210 177.300 -0.087 0.000 1.158 88 P CA 1.000 64.054 63.100 -0.078 0.000 0.769 88 P CB 0.154 31.815 31.700 -0.065 0.000 0.807 89 G N 1.790 110.549 108.800 -0.069 0.000 2.556 89 G HA2 -0.320 3.712 3.960 0.120 0.000 0.283 89 G HA3 -0.320 3.712 3.960 0.120 0.000 0.283 89 G C 0.540 175.404 174.900 -0.060 0.000 1.177 89 G CA 0.408 45.468 45.100 -0.067 0.000 0.978 89 G HN 0.321 nan 8.290 nan 0.000 0.554 90 E N 0.929 121.089 120.200 -0.066 0.000 2.465 90 E HA 0.344 4.766 4.350 0.120 0.000 0.191 90 E C 1.375 177.936 176.600 -0.066 0.000 1.053 90 E CA 0.455 56.824 56.400 -0.052 0.000 0.869 90 E CB 0.333 30.011 29.700 -0.038 0.000 0.977 90 E HN 0.656 nan 8.360 nan 0.000 0.483 91 S N 0.190 115.827 115.700 -0.104 0.000 2.645 91 S HA 0.236 4.778 4.470 0.120 0.000 0.266 91 S C 0.767 175.316 174.600 -0.086 0.000 1.258 91 S CA -0.687 57.433 58.200 -0.133 0.000 0.990 91 S CB 1.358 64.434 63.200 -0.208 0.000 0.967 91 S HN 0.096 nan 8.310 nan 0.000 0.556 92 R N 0.063 120.518 120.500 -0.076 0.000 2.426 92 R HA 0.259 4.671 4.340 0.120 0.000 0.263 92 R C 1.156 177.414 176.300 -0.070 0.000 0.961 92 R CA -0.136 55.937 56.100 -0.046 0.000 1.086 92 R CB -0.427 29.869 30.300 -0.007 0.000 1.186 92 R HN 0.662 nan 8.270 nan 0.000 0.537 93 I N 1.153 121.654 120.570 -0.114 0.000 2.335 93 I HA -0.269 3.973 4.170 0.120 0.000 0.251 93 I C 1.625 177.680 176.117 -0.103 0.000 1.129 93 I CA 1.573 62.788 61.300 -0.143 0.000 1.402 93 I CB 0.081 37.963 38.000 -0.196 0.000 1.069 93 I HN 0.207 nan 8.210 nan 0.000 0.424 94 L N -0.109 121.073 121.223 -0.069 0.000 2.362 94 L HA -0.096 4.316 4.340 0.120 0.000 0.219 94 L C 2.544 179.399 176.870 -0.025 0.000 1.134 94 L CA 0.816 55.633 54.840 -0.039 0.000 0.807 94 L CB -0.943 41.101 42.059 -0.025 0.000 0.927 94 L HN 0.288 nan 8.230 nan 0.000 0.447 95 A N 0.546 123.349 122.820 -0.028 0.000 2.024 95 A HA -0.163 4.229 4.320 0.120 0.000 0.220 95 A C 2.188 179.767 177.584 -0.009 0.000 1.164 95 A CA 1.184 53.214 52.037 -0.011 0.000 0.643 95 A CB -0.596 18.401 19.000 -0.005 0.000 0.806 95 A HN 0.421 nan 8.150 nan 0.000 0.451 96 L N -0.723 120.468 121.223 -0.054 0.000 2.349 96 L HA -0.146 4.266 4.340 0.120 0.000 0.220 96 L C 2.499 179.395 176.870 0.044 0.000 1.130 96 L CA 0.729 55.516 54.840 -0.089 0.000 0.791 96 L CB -0.640 41.183 42.059 -0.393 0.000 0.918 96 L HN 0.504 nan 8.230 nan 0.000 0.444 97 G N -0.524 108.303 108.800 0.045 0.000 2.598 97 G HA2 0.277 4.309 3.960 0.120 0.000 0.215 97 G HA3 0.277 4.309 3.960 0.120 0.000 0.215 97 G C 0.651 175.596 174.900 0.075 0.000 1.131 97 G CA 0.648 45.796 45.100 0.079 0.000 0.785 97 G HN 0.497 nan 8.290 nan 0.000 0.539 98 G N 0.000 108.838 108.800 0.063 0.000 5.446 98 G HA2 0.000 4.032 3.960 0.120 0.000 0.244 98 G HA3 0.000 4.032 3.960 0.120 0.000 0.244 98 G CA 0.000 nan 45.100 nan 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925