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 1rtp_1_1 DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 M N 2.827 122.416 119.600 -0.018 0.000 2.159 2 M HA -0.006 4.478 4.480 0.006 0.000 0.263 2 M C 2.002 178.331 176.300 0.049 0.000 1.063 2 M CA 2.945 58.239 55.300 -0.010 0.000 1.110 2 M CB -0.776 31.786 32.600 -0.063 0.000 1.374 2 M HN 0.861 nan 8.290 nan 0.000 0.411 3 T N -3.159 111.425 114.554 0.050 0.000 3.160 3 T HA -0.015 4.339 4.350 0.006 0.000 0.257 3 T C 1.287 176.015 174.700 0.046 0.000 1.147 3 T CA 0.958 63.095 62.100 0.061 0.000 1.064 3 T CB -0.427 68.475 68.868 0.058 0.000 0.949 3 T HN 0.287 nan 8.240 nan 0.000 0.526 4 D N 1.038 121.460 120.400 0.036 0.000 2.216 4 D HA 0.195 4.839 4.640 0.006 0.000 0.208 4 D C 2.037 178.359 176.300 0.037 0.000 0.960 4 D CA 0.517 54.535 54.000 0.030 0.000 0.861 4 D CB 0.029 40.841 40.800 0.020 0.000 0.985 4 D HN 0.367 nan 8.370 nan 0.000 0.493 5 L N -0.278 120.972 121.223 0.045 0.000 2.102 5 L HA 0.115 4.458 4.340 0.006 0.000 0.202 5 L C 0.901 177.814 176.870 0.071 0.000 1.076 5 L CA 0.667 55.540 54.840 0.056 0.000 0.761 5 L CB -0.008 42.087 42.059 0.060 0.000 0.921 5 L HN -0.104 nan 8.230 nan 0.000 0.444 6 L N -1.505 119.773 121.223 0.090 0.000 2.301 6 L HA 0.342 4.686 4.340 0.006 0.000 0.264 6 L C 0.113 177.035 176.870 0.087 0.000 1.016 6 L CA -0.537 54.364 54.840 0.102 0.000 0.821 6 L CB 2.025 44.184 42.059 0.165 0.000 1.346 6 L HN -0.158 nan 8.230 nan 0.000 0.429 7 S N 0.190 115.934 115.700 0.074 0.000 2.528 7 S HA 0.308 4.781 4.470 0.006 0.000 0.277 7 S C 1.004 175.649 174.600 0.074 0.000 1.297 7 S CA 0.049 58.286 58.200 0.060 0.000 1.052 7 S CB 1.421 64.647 63.200 0.043 0.000 0.917 7 S HN 0.685 nan 8.310 nan 0.000 0.492 8 A N 4.060 126.921 122.820 0.069 0.000 1.972 8 A HA -0.078 4.246 4.320 0.006 0.000 0.219 8 A C 1.948 179.573 177.584 0.069 0.000 1.169 8 A CA 1.922 54.005 52.037 0.076 0.000 0.635 8 A CB -0.820 18.217 19.000 0.061 0.000 0.810 8 A HN 0.962 nan 8.150 nan 0.000 0.446 9 E N 0.282 120.513 120.200 0.052 0.000 2.072 9 E HA -0.191 4.163 4.350 0.006 0.000 0.191 9 E C 1.326 177.950 176.600 0.040 0.000 0.985 9 E CA 1.557 57.981 56.400 0.041 0.000 0.801 9 E CB -0.163 29.554 29.700 0.029 0.000 0.750 9 E HN 0.506 nan 8.360 nan 0.000 0.452 10 D N 0.236 120.659 120.400 0.038 0.000 2.117 10 D HA -0.142 4.502 4.640 0.006 0.000 0.197 10 D C 2.042 178.362 176.300 0.033 0.000 0.987 10 D CA 1.146 55.160 54.000 0.022 0.000 0.829 10 D CB -0.193 40.614 40.800 0.013 0.000 0.961 10 D HN 0.321 nan 8.370 nan 0.000 0.460 11 I N 0.874 121.491 120.570 0.077 0.000 2.179 11 I HA -0.262 3.912 4.170 0.006 0.000 0.242 11 I C 2.509 178.710 176.117 0.140 0.000 1.088 11 I CA 1.054 62.435 61.300 0.134 0.000 1.357 11 I CB -0.229 37.900 38.000 0.214 0.000 1.051 11 I HN -0.024 nan 8.210 nan 0.000 0.409 12 K N 1.615 122.079 120.400 0.108 0.000 2.020 12 K HA -0.252 4.072 4.320 0.006 0.000 0.212 12 K C 2.133 178.782 176.600 0.081 0.000 1.050 12 K CA 1.840 58.183 56.287 0.092 0.000 0.929 12 K CB -0.045 32.494 32.500 0.065 0.000 0.714 12 K HN 0.234 nan 8.250 nan 0.000 0.443 13 K N -0.194 120.240 120.400 0.056 0.000 2.097 13 K HA -0.101 4.222 4.320 0.006 0.000 0.206 13 K C 2.146 178.776 176.600 0.050 0.000 1.049 13 K CA 1.192 57.498 56.287 0.032 0.000 0.933 13 K CB -0.113 32.392 32.500 0.009 0.000 0.717 13 K HN 0.227 nan 8.250 nan 0.000 0.442 14 A N 1.399 124.278 122.820 0.097 0.000 1.898 14 A HA -0.123 4.201 4.320 0.006 0.000 0.216 14 A C 2.037 179.892 177.584 0.451 0.000 1.181 14 A CA 1.066 53.239 52.037 0.227 0.000 0.620 14 A CB -0.346 18.669 19.000 0.026 0.000 0.819 14 A HN 0.075 nan 8.150 nan 0.000 0.442 15 I N 0.146 120.933 120.570 0.362 0.000 2.179 15 I HA -0.178 3.996 4.170 0.006 0.000 0.242 15 I C 2.706 178.943 176.117 0.200 0.000 1.088 15 I CA 1.576 63.067 61.300 0.319 0.000 1.357 15 I CB -1.948 36.191 38.000 0.231 0.000 1.051 15 I HN 0.353 nan 8.210 nan 0.000 0.409 16 G N 0.536 109.403 108.800 0.112 0.000 2.450 16 G HA2 -0.195 3.768 3.960 0.006 0.000 0.220 16 G HA3 -0.195 3.768 3.960 0.006 0.000 0.220 16 G C 1.696 176.566 174.900 -0.050 0.000 1.130 16 G CA 0.899 46.019 45.100 0.033 0.000 0.760 16 G HN 0.507 nan 8.290 nan 0.000 0.557 17 A N -0.434 122.300 122.820 -0.145 0.000 2.169 17 A HA 0.471 4.795 4.320 0.006 0.000 0.212 17 A C 0.900 178.074 177.584 -0.683 0.000 1.153 17 A CA 0.249 52.008 52.037 -0.464 0.000 0.756 17 A CB -0.032 18.541 19.000 -0.712 0.000 0.813 17 A HN 0.269 nan 8.150 nan 0.000 0.471 18 F N -0.065 119.933 119.950 0.081 0.000 2.879 18 F HA 0.151 4.682 4.527 0.006 0.000 0.354 18 F C 1.864 177.696 175.800 0.052 0.000 1.291 18 F CA 0.198 58.247 58.000 0.082 0.000 1.238 18 F CB -0.263 38.831 39.000 0.156 0.000 1.005 18 F HN 0.174 nan 8.300 nan 0.000 0.508 19 T N -1.714 112.912 114.554 0.120 0.000 2.821 19 T HA 0.087 4.441 4.350 0.006 0.000 0.267 19 T C 1.187 175.928 174.700 0.069 0.000 1.046 19 T CA 0.723 62.870 62.100 0.079 0.000 1.139 19 T CB -0.154 68.738 68.868 0.041 0.000 0.871 19 T HN 0.208 nan 8.240 nan 0.000 0.454 20 A N 1.635 124.497 122.820 0.070 0.000 2.401 20 A HA 0.718 5.042 4.320 0.006 0.000 0.259 20 A C 0.724 178.352 177.584 0.073 0.000 1.103 20 A CA -0.359 51.713 52.037 0.058 0.000 0.789 20 A CB -0.167 18.861 19.000 0.047 0.000 1.035 20 A HN 0.828 nan 8.150 nan 0.000 0.491 21 A N 2.542 125.390 122.820 0.048 0.000 2.540 21 A HA 0.433 4.756 4.320 0.006 0.000 0.239 21 A C 0.539 178.155 177.584 0.054 0.000 1.061 21 A CA 0.683 52.744 52.037 0.040 0.000 0.758 21 A CB -0.212 18.800 19.000 0.020 0.000 0.991 21 A HN 1.105 nan 8.150 nan 0.000 0.502 22 D N 0.354 120.792 120.400 0.063 0.000 3.006 22 D HA -0.184 4.460 4.640 0.006 0.000 0.205 22 D C 1.146 177.511 176.300 0.108 0.000 1.075 22 D CA 1.801 55.844 54.000 0.072 0.000 1.000 22 D CB -1.678 39.151 40.800 0.050 0.000 1.097 22 D HN 0.886 nan 8.370 nan 0.000 0.426 23 S N -1.110 114.686 115.700 0.160 0.000 2.524 23 S HA 0.083 4.557 4.470 0.006 0.000 0.216 23 S C 0.647 175.448 174.600 0.336 0.000 0.987 23 S CA -0.493 57.847 58.200 0.234 0.000 0.909 23 S CB 0.025 63.382 63.200 0.261 0.000 0.781 23 S HN 0.226 nan 8.310 nan 0.000 0.521 24 F N 3.796 123.757 119.950 0.018 0.000 2.608 24 F HA 0.290 4.819 4.527 0.004 0.000 0.380 24 F C 0.187 175.817 175.800 -0.283 0.000 1.083 24 F CA -0.159 57.651 58.000 -0.316 0.000 1.266 24 F CB 0.412 39.194 39.000 -0.364 0.000 1.076 24 F HN 0.122 nan 8.300 nan 0.000 0.574 25 D N 5.823 125.537 120.400 -1.142 0.000 2.402 25 D HA 0.054 4.698 4.640 0.006 0.000 0.252 25 D C 1.043 176.541 176.300 -1.338 0.000 1.294 25 D CA -0.286 53.225 54.000 -0.814 0.000 0.948 25 D CB 0.400 40.995 40.800 -0.342 0.000 1.202 25 D HN 0.781 nan 8.370 nan 0.000 0.561 26 H N 3.425 121.773 119.070 -1.205 0.000 2.387 26 H HA -0.094 4.466 4.556 0.006 0.000 0.299 26 H C 0.786 175.649 175.328 -0.775 0.000 1.099 26 H CA 0.863 56.186 56.048 -1.207 0.000 1.315 26 H CB 0.230 29.597 29.762 -0.659 0.000 1.380 26 H HN 0.295 nan 8.280 nan 0.000 0.513 27 K N 0.748 120.641 120.400 -0.845 0.000 2.032 27 K HA -0.096 4.228 4.320 0.006 0.000 0.209 27 K C 2.430 178.912 176.600 -0.196 0.000 1.048 27 K CA 1.228 57.308 56.287 -0.344 0.000 0.927 27 K CB 0.083 32.389 32.500 -0.323 0.000 0.712 27 K HN 0.184 nan 8.250 nan 0.000 0.441 28 K N 0.441 120.698 120.400 -0.240 0.000 2.097 28 K HA -0.108 4.216 4.320 0.006 0.000 0.205 28 K C 2.028 178.626 176.600 -0.003 0.000 1.050 28 K CA 0.951 57.208 56.287 -0.050 0.000 0.938 28 K CB -0.374 32.183 32.500 0.095 0.000 0.718 28 K HN 0.124 nan 8.250 nan 0.000 0.442 29 F N 1.205 120.913 119.950 -0.405 0.000 2.102 29 F HA -0.200 4.329 4.527 0.004 0.000 0.298 29 F C 1.886 177.610 175.800 -0.127 0.000 1.105 29 F CA 1.299 59.094 58.000 -0.342 0.000 1.239 29 F CB -0.315 38.210 39.000 -0.791 0.000 0.991 29 F HN -0.152 nan 8.300 nan 0.000 0.474 30 F N 1.108 120.952 119.950 -0.177 0.000 2.171 30 F HA -0.194 4.337 4.527 0.007 0.000 0.300 30 F C 2.516 178.197 175.800 -0.198 0.000 1.090 30 F CA 1.389 59.276 58.000 -0.189 0.000 1.293 30 F CB -1.486 37.498 39.000 -0.027 0.000 1.013 30 F HN 0.131 nan 8.300 nan 0.000 0.486 31 Q N -0.526 119.287 119.800 0.022 0.000 1.990 31 Q HA -0.192 4.152 4.340 0.006 0.000 0.200 31 Q C 2.356 178.323 176.000 -0.056 0.000 0.980 31 Q CA 1.705 57.501 55.803 -0.011 0.000 0.832 31 Q CB -0.314 28.418 28.738 -0.009 0.000 0.897 31 Q HN 0.376 nan 8.270 nan 0.000 0.427 32 M N -0.153 119.397 119.600 -0.084 0.000 2.117 32 M HA -0.155 4.329 4.480 0.006 0.000 0.262 32 M C 2.291 178.501 176.300 -0.150 0.000 1.065 32 M CA 1.007 56.254 55.300 -0.088 0.000 1.114 32 M CB -0.270 32.311 32.600 -0.032 0.000 1.361 32 M HN 0.098 nan 8.290 nan 0.000 0.408 33 V N 0.023 119.743 119.914 -0.324 0.000 2.759 33 V HA -0.116 4.008 4.120 0.006 0.000 0.256 33 V C 1.426 177.452 176.094 -0.112 0.000 1.080 33 V CA 1.995 64.096 62.300 -0.333 0.000 1.101 33 V CB -0.395 30.928 31.823 -0.832 0.000 0.698 33 V HN 0.839 nan 8.190 nan 0.000 0.477 34 G N -1.088 107.666 108.800 -0.076 0.000 2.159 34 G HA2 -0.229 3.735 3.960 0.006 0.000 0.227 34 G HA3 -0.229 3.735 3.960 0.006 0.000 0.227 34 G C 0.668 175.574 174.900 0.010 0.000 0.986 34 G CA 0.343 45.434 45.100 -0.014 0.000 0.651 34 G HN 0.433 nan 8.290 nan 0.000 0.523 35 L N -0.242 120.988 121.223 0.012 0.000 2.376 35 L HA 0.083 4.427 4.340 0.006 0.000 0.219 35 L C 2.583 179.445 176.870 -0.014 0.000 1.133 35 L CA 1.164 56.016 54.840 0.020 0.000 0.816 35 L CB -0.192 41.879 42.059 0.019 0.000 0.933 35 L HN 0.197 nan 8.230 nan 0.000 0.449 36 K N 0.615 121.011 120.400 -0.006 0.000 2.459 36 K HA -0.051 4.273 4.320 0.006 0.000 0.193 36 K C 1.156 177.751 176.600 -0.008 0.000 1.030 36 K CA 0.448 56.728 56.287 -0.011 0.000 1.026 36 K CB 0.194 32.693 32.500 -0.001 0.000 0.809 36 K HN 0.425 nan 8.250 nan 0.000 0.504 37 K N 0.273 120.672 120.400 -0.001 0.000 2.455 37 K HA 0.219 4.543 4.320 0.006 0.000 0.206 37 K C -0.057 176.548 176.600 0.007 0.000 1.027 37 K CA -0.361 55.927 56.287 0.002 0.000 1.113 37 K CB 0.445 32.947 32.500 0.004 0.000 0.850 37 K HN -0.278 nan 8.250 nan 0.000 0.503 38 K N 1.883 122.287 120.400 0.008 0.000 2.156 38 K HA 0.218 4.542 4.320 0.006 0.000 0.254 38 K C -0.367 176.238 176.600 0.009 0.000 0.950 38 K CA -0.536 55.761 56.287 0.016 0.000 0.849 38 K CB 1.749 34.267 32.500 0.031 0.000 1.100 38 K HN 0.291 nan 8.250 nan 0.000 0.434 39 S N 0.885 116.593 115.700 0.013 0.000 2.600 39 S HA 0.260 4.733 4.470 0.006 0.000 0.265 39 S C 1.210 175.816 174.600 0.011 0.000 1.325 39 S CA -0.067 58.138 58.200 0.009 0.000 1.002 39 S CB 1.236 64.442 63.200 0.011 0.000 0.921 39 S HN 0.583 nan 8.310 nan 0.000 0.554 40 A N 0.527 123.349 122.820 0.004 0.000 1.972 40 A HA -0.110 4.214 4.320 0.006 0.000 0.219 40 A C 1.787 179.383 177.584 0.021 0.000 1.169 40 A CA 1.901 53.940 52.037 0.003 0.000 0.635 40 A CB -1.170 17.825 19.000 -0.009 0.000 0.810 40 A HN 0.926 nan 8.150 nan 0.000 0.446 41 D N -0.256 120.158 120.400 0.023 0.000 2.144 41 D HA -0.111 4.533 4.640 0.006 0.000 0.200 41 D C 1.229 177.563 176.300 0.057 0.000 0.978 41 D CA 1.268 55.290 54.000 0.035 0.000 0.833 41 D CB -0.122 40.692 40.800 0.023 0.000 0.961 41 D HN 0.346 nan 8.370 nan 0.000 0.470 42 D N -0.761 119.671 120.400 0.052 0.000 2.183 42 D HA -0.072 4.571 4.640 0.006 0.000 0.203 42 D C 2.225 178.584 176.300 0.098 0.000 0.969 42 D CA 0.286 54.326 54.000 0.068 0.000 0.842 42 D CB -0.064 40.769 40.800 0.055 0.000 0.957 42 D HN 0.109 nan 8.370 nan 0.000 0.484 43 V N 1.111 121.079 119.914 0.090 0.000 2.295 43 V HA -0.261 3.863 4.120 0.006 0.000 0.246 43 V C 2.247 178.464 176.094 0.204 0.000 1.049 43 V CA 1.664 64.045 62.300 0.135 0.000 1.024 43 V CB -0.323 31.534 31.823 0.055 0.000 0.648 43 V HN 0.167 nan 8.190 nan 0.000 0.447 44 K N -0.108 120.376 120.400 0.140 0.000 2.147 44 K HA -0.161 4.163 4.320 0.006 0.000 0.205 44 K C 2.196 178.939 176.600 0.238 0.000 1.049 44 K CA 1.246 57.614 56.287 0.136 0.000 0.936 44 K CB -0.202 32.364 32.500 0.110 0.000 0.722 44 K HN 0.428 nan 8.250 nan 0.000 0.446 45 K N 0.514 121.038 120.400 0.207 0.000 2.057 45 K HA -0.104 4.219 4.320 0.006 0.000 0.207 45 K C 2.093 178.776 176.600 0.139 0.000 1.049 45 K CA 1.190 57.597 56.287 0.200 0.000 0.931 45 K CB -0.171 32.397 32.500 0.113 0.000 0.714 45 K HN -0.049 nan 8.250 nan 0.000 0.440 46 V N 1.434 121.421 119.914 0.121 0.000 2.295 46 V HA -0.261 3.863 4.120 0.006 0.000 0.246 46 V C 2.014 178.053 176.094 -0.092 0.000 1.049 46 V CA 1.804 64.135 62.300 0.053 0.000 1.024 46 V CB -0.544 31.389 31.823 0.184 0.000 0.648 46 V HN 0.226 nan 8.190 nan 0.000 0.447 47 F N 1.202 120.983 119.950 -0.281 0.000 2.087 47 F HA -0.332 4.200 4.527 0.007 0.000 0.299 47 F C 2.337 177.815 175.800 -0.537 0.000 1.100 47 F CA 2.549 60.154 58.000 -0.659 0.000 1.226 47 F CB -0.589 38.022 39.000 -0.648 0.000 0.983 47 F HN 0.316 nan 8.300 nan 0.000 0.479 48 H N -0.294 118.767 119.070 -0.015 0.000 2.422 48 H HA -0.119 4.441 4.556 0.006 0.000 0.298 48 H C 2.285 177.490 175.328 -0.205 0.000 1.098 48 H CA 1.994 57.993 56.048 -0.082 0.000 1.315 48 H CB -0.277 29.498 29.762 0.021 0.000 1.382 48 H HN 0.342 nan 8.280 nan 0.000 0.523 49 I N 0.126 120.618 120.570 -0.131 0.000 2.252 49 I HA -0.228 3.945 4.170 0.006 0.000 0.245 49 I C 1.798 177.753 176.117 -0.269 0.000 1.102 49 I CA 0.972 62.171 61.300 -0.169 0.000 1.385 49 I CB -0.155 37.745 38.000 -0.168 0.000 1.064 49 I HN 0.225 nan 8.210 nan 0.000 0.414 50 L N 0.143 121.123 121.223 -0.405 0.000 2.131 50 L HA -0.165 4.179 4.340 0.006 0.000 0.210 50 L C 0.975 177.579 176.870 -0.442 0.000 1.092 50 L CA 0.775 55.350 54.840 -0.441 0.000 0.759 50 L CB -0.637 41.102 42.059 -0.533 0.000 0.903 50 L HN 0.226 nan 8.230 nan 0.000 0.435 51 D N 0.718 120.781 120.400 -0.561 0.000 2.545 51 D HA -0.013 4.631 4.640 0.006 0.000 0.227 51 D C 1.270 177.444 176.300 -0.209 0.000 1.150 51 D CA 0.045 53.789 54.000 -0.427 0.000 1.046 51 D CB 0.428 40.909 40.800 -0.532 0.000 1.098 51 D HN -0.085 nan 8.370 nan 0.000 0.502 52 K N 1.611 121.911 120.400 -0.167 0.000 2.077 52 K HA -0.190 4.134 4.320 0.006 0.000 0.213 52 K C 1.022 177.583 176.600 -0.063 0.000 1.051 52 K CA 1.559 57.784 56.287 -0.103 0.000 0.929 52 K CB -0.186 32.263 32.500 -0.087 0.000 0.715 52 K HN 0.581 nan 8.250 nan 0.000 0.451 53 D N 0.109 120.479 120.400 -0.050 0.000 2.342 53 D HA -0.021 4.623 4.640 0.006 0.000 0.221 53 D C -0.208 176.093 176.300 0.001 0.000 1.101 53 D CA -0.072 53.917 54.000 -0.018 0.000 0.837 53 D CB 0.160 40.956 40.800 -0.008 0.000 0.938 53 D HN -0.145 nan 8.370 nan 0.000 0.508 54 K N 0.291 120.688 120.400 -0.004 0.000 3.012 54 K HA -0.186 4.138 4.320 0.006 0.000 0.259 54 K C 1.035 177.674 176.600 0.064 0.000 0.989 54 K CA 0.948 57.254 56.287 0.031 0.000 0.728 54 K CB -2.727 29.788 32.500 0.024 0.000 1.260 54 K HN 0.506 nan 8.250 nan 0.000 0.480 55 S N -1.655 114.096 115.700 0.085 0.000 2.527 55 S HA 0.189 4.663 4.470 0.006 0.000 0.222 55 S C 1.485 176.224 174.600 0.232 0.000 0.985 55 S CA 0.996 59.292 58.200 0.160 0.000 0.921 55 S CB 0.511 63.817 63.200 0.176 0.000 0.772 55 S HN 0.980 nan 8.310 nan 0.000 0.529 56 G N -0.019 108.856 108.800 0.125 0.000 2.175 56 G HA2 -0.178 3.785 3.960 0.006 0.000 0.244 56 G HA3 -0.178 3.785 3.960 0.006 0.000 0.244 56 G C -0.156 174.526 174.900 -0.363 0.000 0.982 56 G CA 0.163 45.230 45.100 -0.055 0.000 0.641 56 G HN 0.521 nan 8.290 nan 0.000 0.527 57 F N -0.425 119.640 119.950 0.192 0.000 2.599 57 F HA 0.681 5.211 4.527 0.006 0.000 0.311 57 F C 0.282 176.087 175.800 0.008 0.000 1.076 57 F CA -1.276 56.839 58.000 0.192 0.000 0.937 57 F CB 1.492 40.557 39.000 0.109 0.000 1.282 57 F HN -0.073 nan 8.300 nan 0.000 0.460 58 I N 2.392 123.068 120.570 0.177 0.000 2.291 58 I HA 0.247 4.421 4.170 0.006 0.000 0.290 58 I C -0.312 175.853 176.117 0.079 0.000 1.050 58 I CA -0.255 61.036 61.300 -0.015 0.000 1.245 58 I CB 0.663 38.593 38.000 -0.117 0.000 1.405 58 I HN 0.578 nan 8.210 nan 0.000 0.478 59 E N 3.873 124.100 120.200 0.044 0.000 2.312 59 E HA 0.110 4.463 4.350 0.006 0.000 0.259 59 E C 0.972 177.577 176.600 0.008 0.000 1.122 59 E CA -0.430 55.990 56.400 0.034 0.000 0.922 59 E CB 0.739 30.450 29.700 0.019 0.000 1.109 59 E HN 0.472 nan 8.360 nan 0.000 0.442 60 E N 0.948 121.150 120.200 0.004 0.000 2.114 60 E HA -0.319 4.035 4.350 0.006 0.000 0.199 60 E C 1.357 177.945 176.600 -0.020 0.000 1.008 60 E CA 1.822 58.218 56.400 -0.006 0.000 0.810 60 E CB 0.048 29.744 29.700 -0.007 0.000 0.739 60 E HN 0.640 nan 8.360 nan 0.000 0.456 61 D N 0.072 120.458 120.400 -0.023 0.000 2.144 61 D HA -0.215 4.429 4.640 0.006 0.000 0.199 61 D C 1.415 177.688 176.300 -0.045 0.000 0.984 61 D CA 1.313 55.294 54.000 -0.032 0.000 0.834 61 D CB -0.469 40.315 40.800 -0.027 0.000 0.955 61 D HN 0.351 nan 8.370 nan 0.000 0.465 62 E N -0.381 119.789 120.200 -0.050 0.000 2.216 62 E HA -0.021 4.333 4.350 0.006 0.000 0.192 62 E C 2.089 178.645 176.600 -0.073 0.000 0.988 62 E CA 0.011 56.366 56.400 -0.075 0.000 0.834 62 E CB 0.032 29.670 29.700 -0.104 0.000 0.772 62 E HN 0.149 nan 8.360 nan 0.000 0.479 63 L N 0.499 121.691 121.223 -0.051 0.000 2.072 63 L HA 0.023 4.367 4.340 0.006 0.000 0.205 63 L C 2.198 179.020 176.870 -0.080 0.000 1.079 63 L CA 1.905 56.721 54.840 -0.039 0.000 0.752 63 L CB -0.725 41.332 42.059 -0.005 0.000 0.906 63 L HN 0.096 nan 8.230 nan 0.000 0.436 64 G N -1.560 107.194 108.800 -0.075 0.000 2.432 64 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 64 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 64 G C 1.292 176.124 174.900 -0.112 0.000 1.135 64 G CA 0.849 45.892 45.100 -0.095 0.000 0.767 64 G HN 0.549 nan 8.290 nan 0.000 0.550 65 S N -0.305 115.341 115.700 -0.090 0.000 2.583 65 S HA 0.288 4.761 4.470 0.006 0.000 0.239 65 S C 1.777 176.333 174.600 -0.072 0.000 0.966 65 S CA -0.387 57.765 58.200 -0.080 0.000 0.973 65 S CB 0.168 63.333 63.200 -0.059 0.000 0.794 65 S HN 0.336 nan 8.310 nan 0.000 0.463 66 I N 1.350 121.868 120.570 -0.087 0.000 2.208 66 I HA -0.212 3.962 4.170 0.006 0.000 0.245 66 I C 1.875 178.049 176.117 0.095 0.000 1.097 66 I CA 1.554 62.848 61.300 -0.011 0.000 1.363 66 I CB -0.065 37.936 38.000 0.000 0.000 1.051 66 I HN 0.391 nan 8.210 nan 0.000 0.413 67 L N 0.293 121.481 121.223 -0.059 0.000 2.141 67 L HA -0.205 4.139 4.340 0.006 0.000 0.209 67 L C 2.369 179.333 176.870 0.156 0.000 1.094 67 L CA 1.179 56.030 54.840 0.018 0.000 0.763 67 L CB -0.633 41.299 42.059 -0.212 0.000 0.908 67 L HN 0.159 nan 8.230 nan 0.000 0.437 68 K N 0.215 120.650 120.400 0.058 0.000 2.365 68 K HA -0.049 4.274 4.320 0.006 0.000 0.199 68 K C 2.110 178.735 176.600 0.043 0.000 1.045 68 K CA 0.824 57.139 56.287 0.046 0.000 0.962 68 K CB -0.202 32.297 32.500 -0.000 0.000 0.759 68 K HN 0.385 nan 8.250 nan 0.000 0.469 69 G N 0.390 109.209 108.800 0.031 0.000 2.408 69 G HA2 -0.194 3.770 3.960 0.006 0.000 0.217 69 G HA3 -0.194 3.770 3.960 0.006 0.000 0.217 69 G C 1.158 175.947 174.900 -0.186 0.000 1.150 69 G CA 0.475 45.501 45.100 -0.122 0.000 0.776 69 G HN 0.148 nan 8.290 nan 0.000 0.542 70 F N 0.313 120.329 119.950 0.111 0.000 2.262 70 F HA 0.330 4.860 4.527 0.005 0.000 0.292 70 F C 1.370 177.244 175.800 0.124 0.000 1.081 70 F CA 0.927 59.028 58.000 0.168 0.000 1.355 70 F CB 0.317 39.510 39.000 0.321 0.000 1.069 70 F HN 0.082 nan 8.300 nan 0.000 0.506 71 S N -0.816 115.050 115.700 0.276 0.000 2.649 71 S HA 0.227 4.701 4.470 0.006 0.000 0.274 71 S C 0.590 175.256 174.600 0.109 0.000 1.176 71 S CA -0.319 57.983 58.200 0.170 0.000 0.988 71 S CB 1.013 64.319 63.200 0.177 0.000 1.071 71 S HN 0.159 nan 8.310 nan 0.000 0.478 72 S N 2.701 118.442 115.700 0.069 0.000 2.547 72 S HA -0.109 4.364 4.470 0.006 0.000 0.235 72 S C 1.106 175.729 174.600 0.038 0.000 0.980 72 S CA 1.404 59.628 58.200 0.040 0.000 0.941 72 S CB -0.444 62.771 63.200 0.024 0.000 0.763 72 S HN 0.847 nan 8.310 nan 0.000 0.532 73 D N 1.657 122.088 120.400 0.051 0.000 2.348 73 D HA 0.269 4.913 4.640 0.006 0.000 0.211 73 D C 0.693 177.020 176.300 0.044 0.000 0.998 73 D CA 0.385 54.412 54.000 0.045 0.000 0.873 73 D CB -0.284 40.546 40.800 0.050 0.000 0.925 73 D HN 0.518 nan 8.370 nan 0.000 0.524 74 A N 0.784 123.636 122.820 0.052 0.000 2.351 74 A HA 0.475 4.799 4.320 0.006 0.000 0.257 74 A C 0.723 178.313 177.584 0.010 0.000 1.087 74 A CA -0.662 51.400 52.037 0.042 0.000 0.798 74 A CB 0.282 19.317 19.000 0.058 0.000 1.033 74 A HN 0.396 nan 8.150 nan 0.000 0.488 75 R N 1.107 121.605 120.500 -0.003 0.000 2.649 75 R HA 0.335 4.679 4.340 0.006 0.000 0.270 75 R C -1.210 175.056 176.300 -0.057 0.000 1.105 75 R CA -0.605 55.482 56.100 -0.022 0.000 1.193 75 R CB 0.277 30.568 30.300 -0.015 0.000 1.120 75 R HN 0.561 nan 8.270 nan 0.000 0.561 76 D N 0.615 120.979 120.400 -0.059 0.000 2.329 76 D HA 0.224 4.867 4.640 0.006 0.000 0.246 76 D C 0.269 176.501 176.300 -0.112 0.000 1.111 76 D CA -0.411 53.539 54.000 -0.083 0.000 0.941 76 D CB 0.851 41.615 40.800 -0.060 0.000 1.169 76 D HN 0.324 nan 8.370 nan 0.000 0.441 77 L N 0.688 121.819 121.223 -0.153 0.000 2.453 77 L HA 0.154 4.497 4.340 0.006 0.000 0.261 77 L C 1.268 178.083 176.870 -0.091 0.000 1.179 77 L CA -0.380 54.357 54.840 -0.172 0.000 0.813 77 L CB 0.691 42.601 42.059 -0.248 0.000 1.110 77 L HN 0.423 nan 8.230 nan 0.000 0.466 78 S N 0.833 116.495 115.700 -0.063 0.000 2.655 78 S HA 0.331 4.805 4.470 0.006 0.000 0.265 78 S C 0.978 175.561 174.600 -0.029 0.000 1.240 78 S CA -0.157 58.024 58.200 -0.031 0.000 0.986 78 S CB 1.411 64.606 63.200 -0.009 0.000 0.985 78 S HN 0.679 nan 8.310 nan 0.000 0.562 79 A N 1.085 123.895 122.820 -0.016 0.000 1.933 79 A HA -0.050 4.274 4.320 0.006 0.000 0.218 79 A C 1.992 179.574 177.584 -0.003 0.000 1.175 79 A CA 1.593 53.623 52.037 -0.011 0.000 0.628 79 A CB -0.887 18.109 19.000 -0.006 0.000 0.814 79 A HN 0.871 nan 8.150 nan 0.000 0.444 80 K N 0.286 120.689 120.400 0.005 0.000 2.217 80 K HA -0.035 4.289 4.320 0.006 0.000 0.202 80 K C 1.757 178.373 176.600 0.025 0.000 1.051 80 K CA 1.395 57.692 56.287 0.016 0.000 0.952 80 K CB -0.118 32.395 32.500 0.021 0.000 0.736 80 K HN 0.646 nan 8.250 nan 0.000 0.453 81 E N 0.088 120.299 120.200 0.019 0.000 2.046 81 E HA -0.099 4.255 4.350 0.006 0.000 0.190 81 E C 1.768 178.378 176.600 0.016 0.000 0.982 81 E CA 1.477 57.897 56.400 0.034 0.000 0.800 81 E CB -0.037 29.665 29.700 0.003 0.000 0.756 81 E HN 0.259 nan 8.360 nan 0.000 0.449 82 T N 1.363 115.906 114.554 -0.019 0.000 2.674 82 T HA -0.156 4.198 4.350 0.006 0.000 0.265 82 T C 1.754 176.459 174.700 0.008 0.000 1.039 82 T CA 1.225 63.312 62.100 -0.021 0.000 1.150 82 T CB -0.155 68.693 68.868 -0.034 0.000 0.864 82 T HN 0.058 nan 8.240 nan 0.000 0.427 83 K N 0.549 120.956 120.400 0.011 0.000 2.032 83 K HA -0.102 4.222 4.320 0.006 0.000 0.209 83 K C 2.618 179.237 176.600 0.031 0.000 1.048 83 K CA 1.669 57.967 56.287 0.019 0.000 0.927 83 K CB -0.377 32.133 32.500 0.016 0.000 0.712 83 K HN 0.254 nan 8.250 nan 0.000 0.441 84 T N 1.498 116.077 114.554 0.042 0.000 2.821 84 T HA -0.113 4.241 4.350 0.006 0.000 0.267 84 T C 1.643 176.384 174.700 0.067 0.000 1.046 84 T CA 0.856 62.992 62.100 0.059 0.000 1.139 84 T CB -0.110 68.802 68.868 0.074 0.000 0.871 84 T HN 0.039 nan 8.240 nan 0.000 0.454 85 L N 0.678 121.942 121.223 0.067 0.000 2.044 85 L HA 0.163 4.507 4.340 0.006 0.000 0.205 85 L C 2.277 179.165 176.870 0.030 0.000 1.075 85 L CA 1.564 56.431 54.840 0.046 0.000 0.747 85 L CB -0.697 41.410 42.059 0.080 0.000 0.903 85 L HN 0.157 nan 8.230 nan 0.000 0.435 86 M N -0.900 118.724 119.600 0.041 0.000 2.149 86 M HA -0.175 4.308 4.480 0.006 0.000 0.261 86 M C 2.220 178.545 176.300 0.042 0.000 1.064 86 M CA 1.764 57.092 55.300 0.046 0.000 1.102 86 M CB -1.000 31.623 32.600 0.037 0.000 1.369 86 M HN 0.427 nan 8.290 nan 0.000 0.408 87 A N -0.598 122.243 122.820 0.036 0.000 1.968 87 A HA 0.098 4.422 4.320 0.006 0.000 0.217 87 A C 2.288 179.894 177.584 0.036 0.000 1.169 87 A CA 1.606 53.664 52.037 0.035 0.000 0.638 87 A CB -0.605 18.416 19.000 0.035 0.000 0.812 87 A HN 0.493 nan 8.150 nan 0.000 0.446 88 A N -0.724 122.114 122.820 0.031 0.000 1.930 88 A HA 0.271 4.594 4.320 0.006 0.000 0.215 88 A C 2.271 179.864 177.584 0.015 0.000 1.176 88 A CA 1.606 53.658 52.037 0.026 0.000 0.632 88 A CB -0.949 18.052 19.000 0.002 0.000 0.819 88 A HN 0.617 nan 8.150 nan 0.000 0.445 89 G N -0.908 107.901 108.800 0.015 0.000 2.492 89 G HA2 0.035 3.998 3.960 0.006 0.000 0.214 89 G HA3 0.035 3.998 3.960 0.006 0.000 0.214 89 G C 0.248 175.193 174.900 0.075 0.000 1.147 89 G CA 0.735 45.865 45.100 0.050 0.000 0.809 89 G HN 0.433 nan 8.290 nan 0.000 0.533 90 D N 0.198 120.639 120.400 0.070 0.000 2.402 90 D HA 0.267 4.910 4.640 0.006 0.000 0.235 90 D C 1.305 177.638 176.300 0.054 0.000 1.226 90 D CA -0.262 53.781 54.000 0.072 0.000 0.918 90 D CB 0.761 41.599 40.800 0.063 0.000 1.043 90 D HN -0.123 nan 8.370 nan 0.000 0.506 91 K N 2.043 122.476 120.400 0.056 0.000 2.262 91 K HA -0.004 4.320 4.320 0.006 0.000 0.200 91 K C 0.898 177.520 176.600 0.038 0.000 1.049 91 K CA 0.574 56.887 56.287 0.043 0.000 0.979 91 K CB 0.125 32.649 32.500 0.040 0.000 0.773 91 K HN 0.517 nan 8.250 nan 0.000 0.474 92 D N -0.714 119.712 120.400 0.045 0.000 2.349 92 D HA 0.078 4.721 4.640 0.006 0.000 0.214 92 D C 0.995 177.308 176.300 0.023 0.000 1.063 92 D CA 0.469 54.490 54.000 0.035 0.000 0.847 92 D CB -0.099 40.728 40.800 0.045 0.000 0.933 92 D HN 0.149 nan 8.370 nan 0.000 0.513 93 G N 2.072 110.887 108.800 0.025 0.000 2.187 93 G HA2 -0.347 3.617 3.960 0.006 0.000 0.261 93 G HA3 -0.347 3.617 3.960 0.006 0.000 0.261 93 G C 0.546 175.446 174.900 -0.001 0.000 1.000 93 G CA 0.671 45.779 45.100 0.014 0.000 0.718 93 G HN 0.554 nan 8.290 nan 0.000 0.519 94 D N -0.456 119.938 120.400 -0.010 0.000 2.349 94 D HA 0.322 4.966 4.640 0.006 0.000 0.224 94 D C 1.817 178.091 176.300 -0.044 0.000 1.029 94 D CA 0.601 54.573 54.000 -0.047 0.000 0.879 94 D CB -0.694 40.045 40.800 -0.101 0.000 0.906 94 D HN 1.561 nan 8.370 nan 0.000 0.528 95 G N -0.115 108.679 108.800 -0.010 0.000 2.143 95 G HA2 -0.278 3.686 3.960 0.006 0.000 0.249 95 G HA3 -0.278 3.686 3.960 0.006 0.000 0.249 95 G C 0.089 174.998 174.900 0.015 0.000 0.981 95 G CA 0.369 45.469 45.100 -0.000 0.000 0.665 95 G HN 0.514 nan 8.290 nan 0.000 0.528 96 K N -0.723 119.697 120.400 0.034 0.000 2.480 96 K HA 0.716 5.040 4.320 0.006 0.000 0.258 96 K C -0.607 176.111 176.600 0.197 0.000 0.990 96 K CA -1.086 55.262 56.287 0.101 0.000 0.857 96 K CB 2.177 34.716 32.500 0.065 0.000 1.384 96 K HN 0.086 nan 8.250 nan 0.000 0.446 97 I N 1.738 122.473 120.570 0.276 0.000 2.354 97 I HA 0.254 4.428 4.170 0.006 0.000 0.286 97 I C 0.491 176.870 176.117 0.436 0.000 1.007 97 I CA -0.485 61.004 61.300 0.315 0.000 1.167 97 I CB 1.562 39.740 38.000 0.297 0.000 1.320 97 I HN 0.712 nan 8.210 nan 0.000 0.458 98 G N 4.177 113.184 108.800 0.346 0.000 2.537 98 G HA2 0.404 4.368 3.960 0.006 0.000 0.297 98 G HA3 0.404 4.368 3.960 0.006 0.000 0.297 98 G C 0.994 175.743 174.900 -0.252 0.000 1.310 98 G CA -0.461 44.673 45.100 0.056 0.000 1.027 98 G HN 0.354 nan 8.290 nan 0.000 0.505 99 V N -0.051 119.383 119.914 -0.800 0.000 2.231 99 V HA -0.225 3.899 4.120 0.006 0.000 0.248 99 V C 2.669 178.533 176.094 -0.384 0.000 1.054 99 V CA 2.515 64.186 62.300 -1.048 0.000 1.015 99 V CB -0.650 30.623 31.823 -0.916 0.000 0.638 99 V HN 0.893 nan 8.190 nan 0.000 0.444 100 E N -0.120 119.946 120.200 -0.224 0.000 2.077 100 E HA -0.271 4.083 4.350 0.006 0.000 0.193 100 E C 2.227 178.805 176.600 -0.037 0.000 0.989 100 E CA 1.693 58.032 56.400 -0.100 0.000 0.800 100 E CB -0.075 29.587 29.700 -0.063 0.000 0.746 100 E HN 0.723 nan 8.360 nan 0.000 0.452 101 E N -0.424 119.780 120.200 0.008 0.000 2.110 101 E HA -0.187 4.166 4.350 0.006 0.000 0.193 101 E C 1.827 178.489 176.600 0.103 0.000 0.988 101 E CA 1.160 57.600 56.400 0.067 0.000 0.804 101 E CB -0.213 29.559 29.700 0.120 0.000 0.745 101 E HN 0.277 nan 8.360 nan 0.000 0.458 102 F N 1.189 121.135 119.950 -0.007 0.000 2.163 102 F HA -0.147 4.383 4.527 0.005 0.000 0.297 102 F C 2.293 178.067 175.800 -0.043 0.000 1.094 102 F CA 1.243 59.272 58.000 0.048 0.000 1.290 102 F CB -0.098 39.040 39.000 0.230 0.000 1.017 102 F HN -0.147 nan 8.300 nan 0.000 0.483 103 S N -0.378 115.285 115.700 -0.062 0.000 2.382 103 S HA -0.196 4.278 4.470 0.006 0.000 0.228 103 S C 1.933 176.428 174.600 -0.175 0.000 1.027 103 S CA 1.815 59.925 58.200 -0.151 0.000 0.991 103 S CB -0.742 62.413 63.200 -0.075 0.000 0.823 103 S HN 0.474 nan 8.310 nan 0.000 0.469 104 T N 2.745 117.234 114.554 -0.108 0.000 2.821 104 T HA 0.084 4.438 4.350 0.006 0.000 0.267 104 T C 1.739 176.395 174.700 -0.074 0.000 1.046 104 T CA 0.704 62.763 62.100 -0.069 0.000 1.139 104 T CB -0.365 68.489 68.868 -0.024 0.000 0.871 104 T HN 0.221 nan 8.240 nan 0.000 0.454 105 L N 0.735 121.892 121.223 -0.110 0.000 2.012 105 L HA -0.135 4.208 4.340 0.006 0.000 0.210 105 L C 2.619 179.467 176.870 -0.037 0.000 1.073 105 L CA 1.292 56.103 54.840 -0.048 0.000 0.748 105 L CB -0.549 41.465 42.059 -0.074 0.000 0.891 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 V N -0.237 119.448 119.914 -0.381 0.000 2.307 106 V HA -0.258 3.866 4.120 0.006 0.000 0.245 106 V C 2.665 178.663 176.094 -0.161 0.000 1.045 106 V CA 1.746 63.769 62.300 -0.461 0.000 1.024 106 V CB -0.827 30.560 31.823 -0.726 0.000 0.651 106 V HN 0.500 nan 8.190 nan 0.000 0.449 107 A N -0.358 122.382 122.820 -0.134 0.000 2.019 107 A HA -0.189 4.134 4.320 0.006 0.000 0.219 107 A C 1.988 179.561 177.584 -0.018 0.000 1.164 107 A CA 1.528 53.526 52.037 -0.065 0.000 0.644 107 A CB -0.366 18.598 19.000 -0.061 0.000 0.805 107 A HN 0.671 nan 8.150 nan 0.000 0.449 108 E N 0.359 120.565 120.200 0.009 0.000 2.479 108 E HA 0.109 4.462 4.350 0.006 0.000 0.193 108 E C 0.189 176.824 176.600 0.059 0.000 1.049 108 E CA -0.158 56.265 56.400 0.039 0.000 0.870 108 E CB 0.154 29.890 29.700 0.059 0.000 0.944 108 E HN 0.457 nan 8.360 nan 0.000 0.492 109 S N 0.000 115.746 115.700 0.076 0.000 2.498 109 S HA 0.000 4.474 4.470 0.006 0.000 0.327 109 S CA 0.000 58.246 58.200 0.077 0.000 1.107 109 S CB 0.000 63.310 63.200 0.183 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517