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 1xvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGSGKIEVE 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 0.000 174.583 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 M N 2.140 121.711 119.600 -0.047 0.000 2.267 2 M HA 0.019 4.501 4.480 0.004 0.000 0.263 2 M C 1.991 178.301 176.300 0.017 0.000 1.063 2 M CA 2.801 58.069 55.300 -0.054 0.000 1.090 2 M CB -0.845 31.683 32.600 -0.119 0.000 1.392 2 M HN 0.968 nan 8.290 nan 0.000 0.422 3 T N -3.437 111.136 114.554 0.031 0.000 3.118 3 T HA -0.022 4.331 4.350 0.004 0.000 0.260 3 T C 1.164 175.886 174.700 0.036 0.000 1.139 3 T CA 0.947 63.077 62.100 0.050 0.000 1.085 3 T CB -0.505 68.394 68.868 0.050 0.000 0.934 3 T HN 0.337 nan 8.240 nan 0.000 0.518 4 D N 0.860 121.274 120.400 0.023 0.000 2.355 4 D HA 0.179 4.821 4.640 0.004 0.000 0.218 4 D C 1.651 177.966 176.300 0.025 0.000 1.004 4 D CA 0.458 54.470 54.000 0.020 0.000 0.880 4 D CB 0.330 41.136 40.800 0.010 0.000 0.911 4 D HN 0.453 nan 8.370 nan 0.000 0.528 5 L N -0.834 120.408 121.223 0.032 0.000 2.577 5 L HA 0.243 4.585 4.340 0.004 0.000 0.225 5 L C 0.665 177.572 176.870 0.061 0.000 1.053 5 L CA 0.279 55.144 54.840 0.041 0.000 0.866 5 L CB 0.497 42.579 42.059 0.038 0.000 1.132 5 L HN -0.172 nan 8.230 nan 0.000 0.486 6 L N -0.897 120.373 121.223 0.078 0.000 2.333 6 L HA 0.413 4.756 4.340 0.004 0.000 0.263 6 L C 0.162 177.083 176.870 0.086 0.000 1.014 6 L CA -0.605 54.294 54.840 0.099 0.000 0.820 6 L CB 2.157 44.317 42.059 0.168 0.000 1.352 6 L HN -0.108 nan 8.230 nan 0.000 0.421 7 S N 0.621 116.366 115.700 0.074 0.000 2.549 7 S HA 0.297 4.769 4.470 0.004 0.000 0.279 7 S C 1.098 175.743 174.600 0.075 0.000 1.321 7 S CA 0.090 58.327 58.200 0.061 0.000 1.054 7 S CB 1.499 64.726 63.200 0.045 0.000 0.899 7 S HN 0.715 nan 8.310 nan 0.000 0.497 8 A N 3.612 126.471 122.820 0.066 0.000 1.883 8 A HA -0.081 4.241 4.320 0.004 0.000 0.217 8 A C 2.281 179.906 177.584 0.069 0.000 1.186 8 A CA 2.019 54.099 52.037 0.073 0.000 0.624 8 A CB -1.556 17.479 19.000 0.057 0.000 0.822 8 A HN 1.024 nan 8.150 nan 0.000 0.444 9 E N 0.072 120.302 120.200 0.051 0.000 2.085 9 E HA -0.239 4.113 4.350 0.004 0.000 0.194 9 E C 1.705 178.330 176.600 0.042 0.000 0.994 9 E CA 1.774 58.199 56.400 0.041 0.000 0.801 9 E CB -0.670 29.047 29.700 0.029 0.000 0.743 9 E HN 0.688 nan 8.360 nan 0.000 0.453 10 D N -0.206 120.219 120.400 0.042 0.000 2.117 10 D HA -0.014 4.628 4.640 0.004 0.000 0.198 10 D C 2.067 178.390 176.300 0.039 0.000 0.982 10 D CA 1.380 55.397 54.000 0.028 0.000 0.828 10 D CB -0.371 40.444 40.800 0.024 0.000 0.967 10 D HN 0.436 nan 8.370 nan 0.000 0.464 11 I N 0.726 121.349 120.570 0.089 0.000 2.142 11 I HA -0.272 3.900 4.170 0.004 0.000 0.240 11 I C 2.449 178.656 176.117 0.150 0.000 1.078 11 I CA 1.094 62.484 61.300 0.150 0.000 1.343 11 I CB -0.198 37.940 38.000 0.230 0.000 1.046 11 I HN -0.038 nan 8.210 nan 0.000 0.405 12 K N 1.231 121.701 120.400 0.117 0.000 2.032 12 K HA -0.255 4.067 4.320 0.004 0.000 0.209 12 K C 2.301 178.954 176.600 0.087 0.000 1.048 12 K CA 1.612 57.961 56.287 0.102 0.000 0.927 12 K CB -0.056 32.487 32.500 0.073 0.000 0.712 12 K HN 0.101 nan 8.250 nan 0.000 0.441 13 K N -0.041 120.395 120.400 0.060 0.000 2.057 13 K HA -0.113 4.209 4.320 0.004 0.000 0.206 13 K C 2.004 178.631 176.600 0.045 0.000 1.050 13 K CA 1.202 57.508 56.287 0.032 0.000 0.935 13 K CB -0.136 32.369 32.500 0.008 0.000 0.715 13 K HN 0.233 nan 8.250 nan 0.000 0.439 14 A N 1.680 124.545 122.820 0.075 0.000 1.877 14 A HA -0.139 4.183 4.320 0.004 0.000 0.216 14 A C 2.042 179.890 177.584 0.439 0.000 1.186 14 A CA 1.227 53.355 52.037 0.151 0.000 0.620 14 A CB -0.427 18.501 19.000 -0.119 0.000 0.822 14 A HN 0.254 nan 8.150 nan 0.000 0.443 15 I N -0.123 120.695 120.570 0.414 0.000 2.315 15 I HA -0.165 4.008 4.170 0.004 0.000 0.248 15 I C 2.642 178.903 176.117 0.241 0.000 1.117 15 I CA 1.544 63.086 61.300 0.402 0.000 1.404 15 I CB -1.766 36.405 38.000 0.284 0.000 1.071 15 I HN 0.383 nan 8.210 nan 0.000 0.419 16 G N 0.651 109.529 108.800 0.130 0.000 2.470 16 G HA2 -0.128 3.834 3.960 0.004 0.000 0.220 16 G HA3 -0.128 3.834 3.960 0.004 0.000 0.220 16 G C 1.711 176.580 174.900 -0.051 0.000 1.121 16 G CA 0.741 45.867 45.100 0.043 0.000 0.766 16 G HN 0.486 nan 8.290 nan 0.000 0.553 17 A N -0.234 122.490 122.820 -0.158 0.000 2.167 17 A HA 0.422 4.744 4.320 0.004 0.000 0.214 17 A C 0.844 177.926 177.584 -0.837 0.000 1.151 17 A CA 0.342 52.055 52.037 -0.540 0.000 0.735 17 A CB -0.144 18.401 19.000 -0.758 0.000 0.802 17 A HN 0.292 nan 8.150 nan 0.000 0.467 18 F N -0.578 119.429 119.950 0.094 0.000 2.790 18 F HA 0.147 4.675 4.527 0.003 0.000 0.371 18 F C 1.758 177.599 175.800 0.069 0.000 1.293 18 F CA 0.145 58.204 58.000 0.098 0.000 1.205 18 F CB -0.401 38.714 39.000 0.192 0.000 1.047 18 F HN 0.144 nan 8.300 nan 0.000 0.510 19 T N -1.733 112.895 114.554 0.124 0.000 2.867 19 T HA 0.106 4.458 4.350 0.004 0.000 0.268 19 T C 1.212 175.958 174.700 0.076 0.000 1.057 19 T CA 0.712 62.862 62.100 0.085 0.000 1.136 19 T CB -0.150 68.743 68.868 0.042 0.000 0.874 19 T HN 0.227 nan 8.240 nan 0.000 0.466 20 A N 1.545 124.413 122.820 0.080 0.000 2.407 20 A HA 0.684 5.006 4.320 0.004 0.000 0.248 20 A C 0.809 178.441 177.584 0.079 0.000 1.082 20 A CA -0.295 51.781 52.037 0.065 0.000 0.785 20 A CB -0.312 18.720 19.000 0.053 0.000 1.020 20 A HN 0.832 nan 8.150 nan 0.000 0.489 21 A N 2.210 125.062 122.820 0.053 0.000 2.548 21 A HA 0.384 4.707 4.320 0.004 0.000 0.247 21 A C 0.478 178.097 177.584 0.058 0.000 1.067 21 A CA 0.659 52.723 52.037 0.046 0.000 0.757 21 A CB -0.355 18.663 19.000 0.029 0.000 0.996 21 A HN 1.050 nan 8.150 nan 0.000 0.504 22 D N 1.186 121.623 120.400 0.062 0.000 2.983 22 D HA -0.192 4.450 4.640 0.004 0.000 0.225 22 D C 1.207 177.566 176.300 0.099 0.000 1.174 22 D CA 1.682 55.723 54.000 0.069 0.000 0.831 22 D CB -1.508 39.319 40.800 0.045 0.000 1.104 22 D HN 0.915 nan 8.370 nan 0.000 0.421 23 S N -1.254 114.535 115.700 0.148 0.000 2.524 23 S HA 0.036 4.509 4.470 0.004 0.000 0.216 23 S C 0.643 175.410 174.600 0.278 0.000 0.987 23 S CA -0.516 57.809 58.200 0.208 0.000 0.909 23 S CB 0.076 63.417 63.200 0.236 0.000 0.781 23 S HN 0.221 nan 8.310 nan 0.000 0.521 24 F N 3.676 123.624 119.950 -0.003 0.000 2.607 24 F HA 0.307 4.835 4.527 0.002 0.000 0.374 24 F C 0.188 175.790 175.800 -0.330 0.000 1.104 24 F CA -0.102 57.700 58.000 -0.330 0.000 1.296 24 F CB 0.449 39.241 39.000 -0.347 0.000 1.085 24 F HN 0.141 nan 8.300 nan 0.000 0.584 25 D N 5.517 125.083 120.400 -1.390 0.000 2.386 25 D HA 0.046 4.688 4.640 0.004 0.000 0.247 25 D C 0.980 176.458 176.300 -1.370 0.000 1.336 25 D CA -0.274 53.176 54.000 -0.916 0.000 0.976 25 D CB 0.327 40.890 40.800 -0.394 0.000 1.257 25 D HN 0.794 nan 8.370 nan 0.000 0.570 26 H N 3.169 121.501 119.070 -1.230 0.000 2.387 26 H HA -0.064 4.494 4.556 0.003 0.000 0.299 26 H C 0.670 175.498 175.328 -0.833 0.000 1.099 26 H CA 0.853 56.200 56.048 -1.168 0.000 1.315 26 H CB 0.340 29.732 29.762 -0.617 0.000 1.380 26 H HN 0.279 nan 8.280 nan 0.000 0.513 27 K N 0.797 120.576 120.400 -1.036 0.000 2.057 27 K HA -0.051 4.271 4.320 0.004 0.000 0.206 27 K C 2.441 178.884 176.600 -0.263 0.000 1.050 27 K CA 1.010 56.996 56.287 -0.501 0.000 0.935 27 K CB 0.154 32.386 32.500 -0.446 0.000 0.715 27 K HN 0.245 nan 8.250 nan 0.000 0.439 28 K N 0.296 120.531 120.400 -0.276 0.000 2.097 28 K HA -0.119 4.203 4.320 0.004 0.000 0.205 28 K C 2.040 178.656 176.600 0.028 0.000 1.050 28 K CA 0.933 57.186 56.287 -0.057 0.000 0.938 28 K CB -0.260 32.288 32.500 0.080 0.000 0.718 28 K HN 0.114 nan 8.250 nan 0.000 0.442 29 F N 1.330 121.080 119.950 -0.332 0.000 2.113 29 F HA -0.180 4.349 4.527 0.003 0.000 0.297 29 F C 1.879 177.648 175.800 -0.052 0.000 1.103 29 F CA 1.261 59.128 58.000 -0.222 0.000 1.248 29 F CB -0.234 38.365 39.000 -0.669 0.000 0.999 29 F HN -0.167 nan 8.300 nan 0.000 0.475 30 F N 1.104 120.983 119.950 -0.118 0.000 2.171 30 F HA -0.170 4.360 4.527 0.004 0.000 0.300 30 F C 2.512 178.215 175.800 -0.162 0.000 1.090 30 F CA 1.252 59.161 58.000 -0.150 0.000 1.293 30 F CB -1.541 37.463 39.000 0.008 0.000 1.013 30 F HN 0.109 nan 8.300 nan 0.000 0.486 31 Q N -0.422 119.411 119.800 0.055 0.000 2.030 31 Q HA -0.226 4.116 4.340 0.004 0.000 0.204 31 Q C 2.320 178.298 176.000 -0.037 0.000 0.986 31 Q CA 2.001 57.807 55.803 0.006 0.000 0.843 31 Q CB -0.326 28.410 28.738 -0.004 0.000 0.904 31 Q HN 0.382 nan 8.270 nan 0.000 0.420 32 M N -0.489 119.068 119.600 -0.072 0.000 2.117 32 M HA -0.130 4.352 4.480 0.004 0.000 0.262 32 M C 2.202 178.422 176.300 -0.134 0.000 1.065 32 M CA 0.900 56.150 55.300 -0.084 0.000 1.114 32 M CB -0.156 32.415 32.600 -0.047 0.000 1.361 32 M HN 0.102 nan 8.290 nan 0.000 0.408 33 V N 0.018 119.766 119.914 -0.276 0.000 3.141 33 V HA -0.002 4.120 4.120 0.004 0.000 0.265 33 V C 1.327 177.384 176.094 -0.062 0.000 1.126 33 V CA 1.777 63.920 62.300 -0.262 0.000 1.141 33 V CB -0.392 31.055 31.823 -0.626 0.000 0.743 33 V HN 0.810 nan 8.190 nan 0.000 0.492 34 G N -0.757 108.021 108.800 -0.037 0.000 2.159 34 G HA2 -0.250 3.712 3.960 0.004 0.000 0.227 34 G HA3 -0.250 3.712 3.960 0.004 0.000 0.227 34 G C 0.714 175.630 174.900 0.027 0.000 0.986 34 G CA 0.407 45.511 45.100 0.007 0.000 0.651 34 G HN 0.445 nan 8.290 nan 0.000 0.523 35 L N -0.137 121.106 121.223 0.033 0.000 2.141 35 L HA 0.020 4.362 4.340 0.004 0.000 0.209 35 L C 2.756 179.623 176.870 -0.006 0.000 1.094 35 L CA 1.523 56.379 54.840 0.027 0.000 0.763 35 L CB -0.208 41.844 42.059 -0.011 0.000 0.908 35 L HN 0.125 nan 8.230 nan 0.000 0.437 36 K N 0.193 120.594 120.400 0.002 0.000 2.362 36 K HA -0.121 4.201 4.320 0.004 0.000 0.200 36 K C 1.722 178.322 176.600 -0.001 0.000 1.046 36 K CA 0.869 57.154 56.287 -0.004 0.000 0.952 36 K CB -0.014 32.489 32.500 0.005 0.000 0.753 36 K HN 0.413 nan 8.250 nan 0.000 0.466 37 K N 0.629 121.033 120.400 0.007 0.000 2.365 37 K HA 0.023 4.346 4.320 0.004 0.000 0.197 37 K C 0.433 177.041 176.600 0.012 0.000 1.042 37 K CA 0.369 56.662 56.287 0.009 0.000 0.987 37 K CB 0.255 32.762 32.500 0.013 0.000 0.779 37 K HN -0.082 nan 8.250 nan 0.000 0.484 38 K N 2.038 122.448 120.400 0.016 0.000 2.237 38 K HA 0.069 4.391 4.320 0.004 0.000 0.270 38 K C 0.473 177.083 176.600 0.015 0.000 1.015 38 K CA 0.021 56.322 56.287 0.023 0.000 0.949 38 K CB 1.248 33.770 32.500 0.037 0.000 0.976 38 K HN 0.098 nan 8.250 nan 0.000 0.472 39 S N 0.494 116.205 115.700 0.019 0.000 2.580 39 S HA 0.078 4.550 4.470 0.004 0.000 0.266 39 S C 1.396 176.007 174.600 0.019 0.000 1.354 39 S CA 0.079 58.289 58.200 0.016 0.000 1.008 39 S CB 0.829 64.040 63.200 0.018 0.000 0.898 39 S HN 0.571 nan 8.310 nan 0.000 0.555 40 A N 0.813 123.641 122.820 0.013 0.000 1.972 40 A HA -0.100 4.222 4.320 0.004 0.000 0.219 40 A C 1.820 179.423 177.584 0.032 0.000 1.169 40 A CA 1.961 54.007 52.037 0.015 0.000 0.635 40 A CB -1.285 17.718 19.000 0.005 0.000 0.810 40 A HN 0.982 nan 8.150 nan 0.000 0.446 41 D N -0.382 120.038 120.400 0.032 0.000 2.144 41 D HA -0.123 4.519 4.640 0.004 0.000 0.200 41 D C 1.260 177.598 176.300 0.062 0.000 0.978 41 D CA 1.355 55.381 54.000 0.044 0.000 0.833 41 D CB -0.123 40.696 40.800 0.032 0.000 0.961 41 D HN 0.329 nan 8.370 nan 0.000 0.470 42 D N -0.797 119.636 120.400 0.055 0.000 2.183 42 D HA -0.076 4.566 4.640 0.004 0.000 0.203 42 D C 2.180 178.536 176.300 0.094 0.000 0.969 42 D CA 0.352 54.391 54.000 0.065 0.000 0.842 42 D CB -0.046 40.785 40.800 0.051 0.000 0.957 42 D HN 0.118 nan 8.370 nan 0.000 0.484 43 V N 0.925 120.897 119.914 0.096 0.000 2.407 43 V HA -0.221 3.901 4.120 0.004 0.000 0.248 43 V C 2.260 178.493 176.094 0.233 0.000 1.055 43 V CA 1.480 63.873 62.300 0.155 0.000 1.049 43 V CB -0.282 31.587 31.823 0.077 0.000 0.662 43 V HN 0.183 nan 8.190 nan 0.000 0.455 44 K N -0.096 120.397 120.400 0.156 0.000 2.097 44 K HA -0.143 4.179 4.320 0.004 0.000 0.205 44 K C 2.261 178.991 176.600 0.217 0.000 1.050 44 K CA 1.181 57.559 56.287 0.151 0.000 0.938 44 K CB -0.178 32.395 32.500 0.123 0.000 0.718 44 K HN 0.382 nan 8.250 nan 0.000 0.442 45 K N 0.613 121.123 120.400 0.185 0.000 2.097 45 K HA -0.112 4.210 4.320 0.004 0.000 0.206 45 K C 2.021 178.670 176.600 0.082 0.000 1.049 45 K CA 1.062 57.444 56.287 0.158 0.000 0.933 45 K CB -0.064 32.489 32.500 0.088 0.000 0.717 45 K HN -0.065 nan 8.250 nan 0.000 0.442 46 V N 1.117 121.071 119.914 0.067 0.000 2.287 46 V HA -0.266 3.856 4.120 0.004 0.000 0.248 46 V C 1.944 177.910 176.094 -0.213 0.000 1.053 46 V CA 1.872 64.160 62.300 -0.019 0.000 1.027 46 V CB -0.535 31.376 31.823 0.146 0.000 0.646 46 V HN 0.264 nan 8.190 nan 0.000 0.447 47 F N 0.683 120.351 119.950 -0.470 0.000 2.120 47 F HA -0.273 4.256 4.527 0.004 0.000 0.300 47 F C 2.544 178.008 175.800 -0.559 0.000 1.095 47 F CA 2.216 59.704 58.000 -0.854 0.000 1.249 47 F CB -0.473 38.073 39.000 -0.757 0.000 0.995 47 F HN 0.279 nan 8.300 nan 0.000 0.480 48 H N 0.176 119.128 119.070 -0.197 0.000 2.423 48 H HA -0.060 4.498 4.556 0.003 0.000 0.297 48 H C 2.543 177.694 175.328 -0.295 0.000 1.075 48 H CA 1.836 57.736 56.048 -0.248 0.000 1.342 48 H CB -0.426 29.309 29.762 -0.045 0.000 1.395 48 H HN 0.369 nan 8.280 nan 0.000 0.530 49 I N 0.639 121.108 120.570 -0.168 0.000 2.252 49 I HA -0.237 3.935 4.170 0.004 0.000 0.245 49 I C 2.234 178.190 176.117 -0.267 0.000 1.102 49 I CA 0.902 62.086 61.300 -0.192 0.000 1.385 49 I CB -0.166 37.720 38.000 -0.190 0.000 1.064 49 I HN 0.141 nan 8.210 nan 0.000 0.414 50 L N 0.037 121.028 121.223 -0.387 0.000 2.291 50 L HA -0.106 4.237 4.340 0.004 0.000 0.214 50 L C 0.872 177.507 176.870 -0.391 0.000 1.120 50 L CA 0.448 55.066 54.840 -0.370 0.000 0.799 50 L CB -0.530 41.279 42.059 -0.417 0.000 0.925 50 L HN 0.189 nan 8.230 nan 0.000 0.446 51 D N 0.519 120.592 120.400 -0.544 0.000 2.541 51 D HA -0.016 4.626 4.640 0.004 0.000 0.231 51 D C 1.191 177.349 176.300 -0.235 0.000 1.163 51 D CA 0.142 53.873 54.000 -0.449 0.000 1.077 51 D CB 0.650 41.089 40.800 -0.602 0.000 1.110 51 D HN -0.169 nan 8.370 nan 0.000 0.499 52 K N 1.457 121.754 120.400 -0.173 0.000 2.097 52 K HA -0.127 4.195 4.320 0.004 0.000 0.206 52 K C 1.319 177.870 176.600 -0.080 0.000 1.049 52 K CA 1.628 57.847 56.287 -0.113 0.000 0.933 52 K CB -0.430 32.017 32.500 -0.088 0.000 0.717 52 K HN 0.691 nan 8.250 nan 0.000 0.442 53 D N -0.630 119.730 120.400 -0.067 0.000 2.328 53 D HA -0.001 4.642 4.640 0.004 0.000 0.221 53 D C -0.047 176.232 176.300 -0.034 0.000 1.072 53 D CA 0.032 54.009 54.000 -0.039 0.000 0.850 53 D CB -0.052 40.737 40.800 -0.018 0.000 0.922 53 D HN 0.054 nan 8.370 nan 0.000 0.516 54 K N 0.059 120.425 120.400 -0.056 0.000 3.069 54 K HA -0.188 4.134 4.320 0.004 0.000 0.267 54 K C 1.090 177.674 176.600 -0.027 0.000 1.082 54 K CA 0.956 57.215 56.287 -0.046 0.000 0.782 54 K CB -2.991 29.484 32.500 -0.041 0.000 1.230 54 K HN 0.479 nan 8.250 nan 0.000 0.488 55 S N -1.021 114.676 115.700 -0.005 0.000 2.515 55 S HA 0.137 4.609 4.470 0.004 0.000 0.231 55 S C 1.550 176.099 174.600 -0.085 0.000 0.987 55 S CA 1.115 59.350 58.200 0.060 0.000 0.936 55 S CB 0.239 63.554 63.200 0.191 0.000 0.766 55 S HN 1.080 nan 8.310 nan 0.000 0.528 56 G N -0.013 108.675 108.800 -0.186 0.000 2.176 56 G HA2 -0.198 3.764 3.960 0.004 0.000 0.253 56 G HA3 -0.198 3.764 3.960 0.004 0.000 0.253 56 G C -0.149 174.403 174.900 -0.580 0.000 0.979 56 G CA 0.241 45.109 45.100 -0.387 0.000 0.641 56 G HN 0.553 nan 8.290 nan 0.000 0.530 57 F N -0.376 119.658 119.950 0.140 0.000 2.588 57 F HA 0.668 5.196 4.527 0.003 0.000 0.310 57 F C 0.354 176.150 175.800 -0.007 0.000 1.082 57 F CA -1.426 56.679 58.000 0.176 0.000 0.929 57 F CB 1.384 40.451 39.000 0.112 0.000 1.254 57 F HN -0.073 nan 8.300 nan 0.000 0.455 58 I N 2.453 123.139 120.570 0.194 0.000 2.291 58 I HA 0.237 4.409 4.170 0.004 0.000 0.292 58 I C -0.218 175.959 176.117 0.101 0.000 1.064 58 I CA -0.250 61.071 61.300 0.035 0.000 1.269 58 I CB 0.476 38.461 38.000 -0.025 0.000 1.418 58 I HN 0.585 nan 8.210 nan 0.000 0.485 59 E N 3.947 124.184 120.200 0.062 0.000 2.322 59 E HA 0.108 4.460 4.350 0.004 0.000 0.257 59 E C 0.991 177.602 176.600 0.019 0.000 1.155 59 E CA -0.421 56.005 56.400 0.042 0.000 0.936 59 E CB 0.732 30.451 29.700 0.030 0.000 1.130 59 E HN 0.468 nan 8.360 nan 0.000 0.465 60 E N 0.913 121.118 120.200 0.009 0.000 2.085 60 E HA -0.274 4.079 4.350 0.004 0.000 0.194 60 E C 1.371 177.964 176.600 -0.010 0.000 0.994 60 E CA 1.627 58.028 56.400 0.001 0.000 0.801 60 E CB 0.020 29.718 29.700 -0.004 0.000 0.743 60 E HN 0.658 nan 8.360 nan 0.000 0.453 61 D N 0.149 120.541 120.400 -0.013 0.000 2.144 61 D HA -0.227 4.416 4.640 0.004 0.000 0.199 61 D C 1.405 177.687 176.300 -0.030 0.000 0.984 61 D CA 1.201 55.188 54.000 -0.022 0.000 0.834 61 D CB -0.383 40.406 40.800 -0.019 0.000 0.955 61 D HN 0.317 nan 8.370 nan 0.000 0.465 62 E N -0.439 119.744 120.200 -0.029 0.000 2.216 62 E HA -0.050 4.302 4.350 0.004 0.000 0.192 62 E C 2.080 178.659 176.600 -0.035 0.000 0.988 62 E CA -0.065 56.309 56.400 -0.044 0.000 0.834 62 E CB 0.100 29.762 29.700 -0.063 0.000 0.772 62 E HN 0.136 nan 8.360 nan 0.000 0.479 63 L N 0.456 121.669 121.223 -0.018 0.000 2.027 63 L HA -0.054 4.288 4.340 0.004 0.000 0.206 63 L C 2.365 179.194 176.870 -0.068 0.000 1.074 63 L CA 1.919 56.751 54.840 -0.013 0.000 0.745 63 L CB -1.209 40.855 42.059 0.008 0.000 0.898 63 L HN 0.147 nan 8.230 nan 0.000 0.433 64 G N -1.761 106.999 108.800 -0.066 0.000 2.505 64 G HA2 -0.273 3.689 3.960 0.004 0.000 0.220 64 G HA3 -0.273 3.689 3.960 0.004 0.000 0.220 64 G C 1.421 176.256 174.900 -0.107 0.000 1.145 64 G CA 1.147 46.193 45.100 -0.090 0.000 0.761 64 G HN 0.467 nan 8.290 nan 0.000 0.571 65 S N -0.124 115.531 115.700 -0.076 0.000 2.597 65 S HA 0.229 4.701 4.470 0.004 0.000 0.224 65 S C 1.741 176.314 174.600 -0.044 0.000 0.955 65 S CA -0.383 57.780 58.200 -0.062 0.000 0.933 65 S CB 0.239 63.412 63.200 -0.045 0.000 0.788 65 S HN 0.447 nan 8.310 nan 0.000 0.488 66 I N 1.514 122.050 120.570 -0.057 0.000 2.194 66 I HA -0.234 3.939 4.170 0.004 0.000 0.246 66 I C 1.655 177.871 176.117 0.165 0.000 1.093 66 I CA 1.526 62.854 61.300 0.046 0.000 1.355 66 I CB 0.015 38.052 38.000 0.061 0.000 1.046 66 I HN 0.321 nan 8.210 nan 0.000 0.413 67 L N 0.280 121.496 121.223 -0.012 0.000 2.141 67 L HA -0.203 4.139 4.340 0.004 0.000 0.209 67 L C 2.441 179.434 176.870 0.205 0.000 1.094 67 L CA 1.234 56.111 54.840 0.062 0.000 0.763 67 L CB -0.627 41.331 42.059 -0.169 0.000 0.908 67 L HN 0.167 nan 8.230 nan 0.000 0.437 68 K N 0.269 120.724 120.400 0.093 0.000 2.209 68 K HA -0.112 4.210 4.320 0.004 0.000 0.204 68 K C 2.104 178.749 176.600 0.075 0.000 1.048 68 K CA 1.088 57.418 56.287 0.073 0.000 0.940 68 K CB -0.371 32.140 32.500 0.018 0.000 0.729 68 K HN 0.388 nan 8.250 nan 0.000 0.451 69 G N 0.083 108.924 108.800 0.068 0.000 2.432 69 G HA2 -0.206 3.756 3.960 0.004 0.000 0.219 69 G HA3 -0.206 3.756 3.960 0.004 0.000 0.219 69 G C 1.156 175.975 174.900 -0.135 0.000 1.135 69 G CA 0.578 45.635 45.100 -0.071 0.000 0.767 69 G HN 0.166 nan 8.290 nan 0.000 0.550 70 F N 0.220 120.243 119.950 0.122 0.000 2.220 70 F HA 0.328 4.857 4.527 0.003 0.000 0.290 70 F C 1.454 177.329 175.800 0.126 0.000 1.080 70 F CA 0.853 58.957 58.000 0.172 0.000 1.318 70 F CB 0.215 39.409 39.000 0.323 0.000 1.063 70 F HN 0.032 nan 8.300 nan 0.000 0.498 71 S N -0.841 115.032 115.700 0.289 0.000 2.677 71 S HA 0.247 4.719 4.470 0.004 0.000 0.283 71 S C 0.725 175.394 174.600 0.115 0.000 1.159 71 S CA -0.340 57.963 58.200 0.172 0.000 1.001 71 S CB 1.154 64.459 63.200 0.175 0.000 1.032 71 S HN 0.203 nan 8.310 nan 0.000 0.487 72 S N 2.746 118.489 115.700 0.072 0.000 2.419 72 S HA -0.160 4.312 4.470 0.004 0.000 0.235 72 S C 1.070 175.693 174.600 0.039 0.000 1.019 72 S CA 1.658 59.884 58.200 0.044 0.000 0.982 72 S CB -0.517 62.699 63.200 0.026 0.000 0.789 72 S HN 0.842 nan 8.310 nan 0.000 0.490 73 D N 1.978 122.407 120.400 0.048 0.000 2.349 73 D HA 0.339 4.981 4.640 0.004 0.000 0.215 73 D C 0.744 177.068 176.300 0.040 0.000 1.016 73 D CA 0.423 54.446 54.000 0.039 0.000 0.870 73 D CB -0.537 40.286 40.800 0.039 0.000 0.917 73 D HN 0.580 nan 8.370 nan 0.000 0.524 74 A N 1.268 124.120 122.820 0.054 0.000 2.425 74 A HA 0.328 4.650 4.320 0.004 0.000 0.242 74 A C 0.821 178.413 177.584 0.012 0.000 1.077 74 A CA -0.595 51.471 52.037 0.048 0.000 0.781 74 A CB 0.132 19.177 19.000 0.076 0.000 1.020 74 A HN 0.372 nan 8.150 nan 0.000 0.494 75 R N 1.384 121.883 120.500 -0.002 0.000 2.738 75 R HA 0.193 4.535 4.340 0.004 0.000 0.268 75 R C -1.142 175.118 176.300 -0.066 0.000 1.062 75 R CA -0.406 55.678 56.100 -0.026 0.000 1.158 75 R CB 0.206 30.494 30.300 -0.020 0.000 1.046 75 R HN 0.571 nan 8.270 nan 0.000 0.493 76 D N 1.295 121.655 120.400 -0.066 0.000 2.362 76 D HA 0.133 4.775 4.640 0.004 0.000 0.242 76 D C 0.217 176.434 176.300 -0.138 0.000 1.132 76 D CA -0.234 53.709 54.000 -0.096 0.000 0.907 76 D CB 0.674 41.434 40.800 -0.067 0.000 1.195 76 D HN 0.344 nan 8.370 nan 0.000 0.429 77 L N 1.352 122.453 121.223 -0.204 0.000 2.456 77 L HA 0.061 4.403 4.340 0.004 0.000 0.272 77 L C 1.280 178.080 176.870 -0.116 0.000 1.189 77 L CA -0.275 54.432 54.840 -0.222 0.000 0.846 77 L CB 0.435 42.310 42.059 -0.307 0.000 1.111 77 L HN 0.422 nan 8.230 nan 0.000 0.475 78 S N 1.967 117.620 115.700 -0.079 0.000 2.589 78 S HA 0.184 4.656 4.470 0.004 0.000 0.265 78 S C 1.225 175.802 174.600 -0.039 0.000 1.342 78 S CA -0.146 58.029 58.200 -0.043 0.000 1.005 78 S CB 1.346 64.534 63.200 -0.020 0.000 0.909 78 S HN 0.709 nan 8.310 nan 0.000 0.555 79 A N 1.497 124.302 122.820 -0.025 0.000 1.917 79 A HA -0.184 4.138 4.320 0.004 0.000 0.219 79 A C 2.209 179.786 177.584 -0.011 0.000 1.182 79 A CA 2.066 54.092 52.037 -0.019 0.000 0.633 79 A CB -0.982 18.010 19.000 -0.012 0.000 0.819 79 A HN 0.953 nan 8.150 nan 0.000 0.448 80 K N -0.431 119.966 120.400 -0.005 0.000 2.025 80 K HA -0.153 4.169 4.320 0.004 0.000 0.207 80 K C 1.952 178.559 176.600 0.012 0.000 1.049 80 K CA 1.502 57.793 56.287 0.006 0.000 0.933 80 K CB -0.199 32.308 32.500 0.011 0.000 0.714 80 K HN 0.618 nan 8.250 nan 0.000 0.438 81 E N -0.248 119.958 120.200 0.009 0.000 2.085 81 E HA -0.155 4.197 4.350 0.004 0.000 0.194 81 E C 1.913 178.518 176.600 0.009 0.000 0.994 81 E CA 1.820 58.235 56.400 0.025 0.000 0.801 81 E CB -0.037 29.662 29.700 -0.001 0.000 0.743 81 E HN 0.355 nan 8.360 nan 0.000 0.453 82 T N 1.101 115.639 114.554 -0.027 0.000 2.708 82 T HA -0.195 4.157 4.350 0.004 0.000 0.266 82 T C 1.811 176.510 174.700 -0.001 0.000 1.037 82 T CA 1.429 63.512 62.100 -0.029 0.000 1.146 82 T CB -0.158 68.685 68.868 -0.041 0.000 0.865 82 T HN 0.137 nan 8.240 nan 0.000 0.435 83 K N 0.443 120.845 120.400 0.003 0.000 2.074 83 K HA -0.164 4.158 4.320 0.004 0.000 0.209 83 K C 2.276 178.887 176.600 0.019 0.000 1.048 83 K CA 1.640 57.933 56.287 0.009 0.000 0.926 83 K CB -0.303 32.202 32.500 0.008 0.000 0.713 83 K HN 0.224 nan 8.250 nan 0.000 0.444 84 T N 1.605 116.176 114.554 0.029 0.000 2.737 84 T HA -0.132 4.220 4.350 0.004 0.000 0.265 84 T C 1.631 176.357 174.700 0.043 0.000 1.038 84 T CA 1.216 63.342 62.100 0.043 0.000 1.144 84 T CB -0.157 68.747 68.868 0.059 0.000 0.866 84 T HN 0.162 nan 8.240 nan 0.000 0.434 85 L N 0.711 121.960 121.223 0.043 0.000 2.056 85 L HA 0.130 4.472 4.340 0.004 0.000 0.207 85 L C 2.295 179.162 176.870 -0.005 0.000 1.078 85 L CA 1.671 56.514 54.840 0.005 0.000 0.749 85 L CB -0.764 41.322 42.059 0.046 0.000 0.901 85 L HN 0.174 nan 8.230 nan 0.000 0.433 86 M N -0.192 119.418 119.600 0.018 0.000 2.080 86 M HA -0.120 4.362 4.480 0.004 0.000 0.260 86 M C 2.233 178.545 176.300 0.020 0.000 1.068 86 M CA 2.148 57.463 55.300 0.025 0.000 1.109 86 M CB -0.790 31.823 32.600 0.021 0.000 1.342 86 M HN 0.280 nan 8.290 nan 0.000 0.405 87 A N -0.265 122.566 122.820 0.018 0.000 1.908 87 A HA -0.048 4.274 4.320 0.004 0.000 0.218 87 A C 2.377 179.974 177.584 0.021 0.000 1.181 87 A CA 2.353 54.402 52.037 0.020 0.000 0.627 87 A CB -1.512 17.501 19.000 0.022 0.000 0.818 87 A HN 0.676 nan 8.150 nan 0.000 0.445 88 A N -1.006 121.823 122.820 0.015 0.000 1.930 88 A HA 0.176 4.498 4.320 0.004 0.000 0.217 88 A C 2.313 179.899 177.584 0.004 0.000 1.175 88 A CA 1.907 53.953 52.037 0.015 0.000 0.627 88 A CB -1.033 17.971 19.000 0.006 0.000 0.815 88 A HN 0.736 nan 8.150 nan 0.000 0.443 89 G N -1.147 107.650 108.800 -0.006 0.000 2.595 89 G HA2 0.056 4.018 3.960 0.004 0.000 0.213 89 G HA3 0.056 4.018 3.960 0.004 0.000 0.213 89 G C 0.355 175.286 174.900 0.052 0.000 1.141 89 G CA 0.760 45.877 45.100 0.029 0.000 0.806 89 G HN 0.446 nan 8.290 nan 0.000 0.530 90 D N 0.535 120.961 120.400 0.044 0.000 2.558 90 D HA 0.272 4.914 4.640 0.004 0.000 0.221 90 D C 1.671 177.991 176.300 0.032 0.000 1.143 90 D CA -0.162 53.864 54.000 0.044 0.000 1.010 90 D CB 0.462 41.284 40.800 0.035 0.000 1.068 90 D HN -0.031 nan 8.370 nan 0.000 0.511 91 K N 1.099 121.519 120.400 0.035 0.000 2.097 91 K HA -0.107 4.216 4.320 0.004 0.000 0.206 91 K C 1.311 177.923 176.600 0.021 0.000 1.049 91 K CA 1.572 57.875 56.287 0.026 0.000 0.933 91 K CB -0.387 32.129 32.500 0.026 0.000 0.717 91 K HN 0.677 nan 8.250 nan 0.000 0.442 92 D N -1.565 118.848 120.400 0.021 0.000 2.349 92 D HA 0.131 4.773 4.640 0.004 0.000 0.214 92 D C 1.100 177.404 176.300 0.007 0.000 1.063 92 D CA 0.638 54.647 54.000 0.015 0.000 0.847 92 D CB -0.072 40.738 40.800 0.018 0.000 0.933 92 D HN 0.311 nan 8.370 nan 0.000 0.513 93 G N 0.801 109.605 108.800 0.007 0.000 2.168 93 G HA2 -0.379 3.583 3.960 0.004 0.000 0.257 93 G HA3 -0.379 3.583 3.960 0.004 0.000 0.257 93 G C 1.131 176.023 174.900 -0.014 0.000 0.997 93 G CA 1.018 46.117 45.100 -0.001 0.000 0.708 93 G HN 0.699 nan 8.290 nan 0.000 0.520 94 S N -0.719 114.969 115.700 -0.019 0.000 2.474 94 S HA 0.322 4.794 4.470 0.004 0.000 0.235 94 S C 2.382 176.943 174.600 -0.065 0.000 0.997 94 S CA 1.497 59.666 58.200 -0.051 0.000 0.949 94 S CB -0.146 63.012 63.200 -0.069 0.000 0.766 94 S HN 2.402 nan 8.310 nan 0.000 0.517 95 G N 1.236 110.015 108.800 -0.034 0.000 2.157 95 G HA2 -0.251 3.711 3.960 0.004 0.000 0.248 95 G HA3 -0.251 3.711 3.960 0.004 0.000 0.248 95 G C -0.121 174.764 174.900 -0.025 0.000 0.979 95 G CA 0.420 45.503 45.100 -0.029 0.000 0.650 95 G HN 0.943 nan 8.290 nan 0.000 0.529 96 K N -0.882 119.505 120.400 -0.020 0.000 2.522 96 K HA 0.784 5.106 4.320 0.004 0.000 0.275 96 K C -0.758 175.907 176.600 0.108 0.000 1.006 96 K CA -1.385 54.920 56.287 0.030 0.000 0.890 96 K CB 1.605 34.095 32.500 -0.016 0.000 1.475 96 K HN 0.083 nan 8.250 nan 0.000 0.441 97 I N 2.187 122.879 120.570 0.203 0.000 2.307 97 I HA 0.203 4.375 4.170 0.004 0.000 0.289 97 I C -0.412 175.956 176.117 0.417 0.000 1.021 97 I CA -0.673 60.792 61.300 0.275 0.000 1.224 97 I CB 1.275 39.455 38.000 0.299 0.000 1.376 97 I HN 0.588 nan 8.210 nan 0.000 0.470 98 E N 3.626 124.015 120.200 0.315 0.000 2.345 98 E HA 0.064 4.416 4.350 0.004 0.000 0.259 98 E C 0.853 177.353 176.600 -0.168 0.000 1.117 98 E CA -0.251 56.291 56.400 0.238 0.000 0.913 98 E CB 1.510 31.333 29.700 0.205 0.000 1.057 98 E HN 0.381 nan 8.360 nan 0.000 0.432 99 V N 1.601 121.094 119.914 -0.702 0.000 2.380 99 V HA -0.312 3.810 4.120 0.004 0.000 0.251 99 V C 1.908 177.732 176.094 -0.452 0.000 1.063 99 V CA 2.638 64.185 62.300 -1.256 0.000 1.055 99 V CB -0.210 30.901 31.823 -1.188 0.000 0.657 99 V HN 0.792 nan 8.190 nan 0.000 0.455 100 E N -0.528 119.536 120.200 -0.227 0.000 2.077 100 E HA -0.271 4.081 4.350 0.004 0.000 0.193 100 E C 2.138 178.709 176.600 -0.048 0.000 0.989 100 E CA 1.733 58.071 56.400 -0.102 0.000 0.800 100 E CB -0.173 29.494 29.700 -0.054 0.000 0.746 100 E HN 0.778 nan 8.360 nan 0.000 0.452 101 E N -0.445 119.749 120.200 -0.010 0.000 2.153 101 E HA -0.190 4.162 4.350 0.004 0.000 0.194 101 E C 1.773 178.424 176.600 0.084 0.000 0.988 101 E CA 0.910 57.339 56.400 0.048 0.000 0.811 101 E CB -0.163 29.590 29.700 0.090 0.000 0.746 101 E HN 0.292 nan 8.360 nan 0.000 0.466 102 F N 1.282 121.201 119.950 -0.052 0.000 2.163 102 F HA -0.136 4.393 4.527 0.003 0.000 0.297 102 F C 2.341 178.116 175.800 -0.042 0.000 1.094 102 F CA 1.178 59.184 58.000 0.010 0.000 1.290 102 F CB -0.140 38.916 39.000 0.094 0.000 1.017 102 F HN -0.163 nan 8.300 nan 0.000 0.483 103 S N -0.439 115.222 115.700 -0.064 0.000 2.383 103 S HA -0.203 4.270 4.470 0.004 0.000 0.229 103 S C 1.955 176.466 174.600 -0.149 0.000 1.030 103 S CA 1.847 59.968 58.200 -0.131 0.000 1.002 103 S CB -0.681 62.483 63.200 -0.061 0.000 0.829 103 S HN 0.476 nan 8.310 nan 0.000 0.467 104 T N 2.425 116.925 114.554 -0.091 0.000 2.812 104 T HA 0.039 4.391 4.350 0.004 0.000 0.264 104 T C 1.708 176.382 174.700 -0.043 0.000 1.042 104 T CA 0.632 62.702 62.100 -0.049 0.000 1.140 104 T CB -0.346 68.513 68.868 -0.014 0.000 0.870 104 T HN 0.091 nan 8.240 nan 0.000 0.445 105 L N 1.297 122.480 121.223 -0.067 0.000 2.013 105 L HA -0.100 4.242 4.340 0.004 0.000 0.212 105 L C 2.555 179.435 176.870 0.017 0.000 1.073 105 L CA 1.535 56.378 54.840 0.006 0.000 0.753 105 L CB -1.078 40.965 42.059 -0.027 0.000 0.890 105 L HN 0.143 nan 8.230 nan 0.000 0.432 106 V N -0.829 118.906 119.914 -0.299 0.000 2.323 106 V HA -0.203 3.919 4.120 0.004 0.000 0.244 106 V C 2.653 178.692 176.094 -0.092 0.000 1.041 106 V CA 1.398 63.519 62.300 -0.298 0.000 1.025 106 V CB -1.170 30.325 31.823 -0.546 0.000 0.656 106 V HN 0.507 nan 8.190 nan 0.000 0.451 107 A N -0.446 122.321 122.820 -0.088 0.000 1.972 107 A HA -0.195 4.127 4.320 0.004 0.000 0.219 107 A C 2.045 179.626 177.584 -0.005 0.000 1.169 107 A CA 1.581 53.593 52.037 -0.040 0.000 0.635 107 A CB -0.375 18.601 19.000 -0.039 0.000 0.810 107 A HN 0.630 nan 8.150 nan 0.000 0.446 108 E N 0.183 120.393 120.200 0.018 0.000 2.479 108 E HA 0.111 4.464 4.350 0.004 0.000 0.193 108 E C 0.174 176.802 176.600 0.046 0.000 1.049 108 E CA -0.250 56.171 56.400 0.035 0.000 0.870 108 E CB 0.194 29.924 29.700 0.051 0.000 0.944 108 E HN 0.467 nan 8.360 nan 0.000 0.492 109 S N 0.000 115.739 115.700 0.065 0.000 2.498 109 S HA 0.000 4.472 4.470 0.004 0.000 0.327 109 S CA 0.000 58.232 58.200 0.053 0.000 1.107 109 S CB 0.000 63.299 63.200 0.165 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517