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 3ofx_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 K N 0.170 120.575 120.400 0.008 0.000 5.905 2 K HA -0.174 4.146 4.320 -0.000 0.000 0.743 2 K C 0.767 177.369 176.600 0.003 0.000 1.570 2 K CA 0.735 57.026 56.287 0.005 0.000 1.628 2 K CB -0.532 31.971 32.500 0.005 0.000 2.100 2 K HN 0.728 nan 8.250 nan 0.000 0.325 3 Q N 1.304 121.106 119.800 0.003 0.000 2.065 3 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 3 Q C 1.777 177.777 176.000 -0.000 0.000 1.012 3 Q CA 2.795 58.599 55.803 0.002 0.000 0.876 3 Q CB -0.321 28.418 28.738 0.003 0.000 0.954 3 Q HN 0.659 nan 8.270 nan 0.000 0.413 4 S N -1.278 114.422 115.700 -0.001 0.000 2.378 4 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 4 S C 1.721 176.317 174.600 -0.006 0.000 1.052 4 S CA 1.845 60.044 58.200 -0.003 0.000 1.084 4 S CB -0.230 62.969 63.200 -0.002 0.000 0.950 4 S HN 0.416 nan 8.310 nan 0.000 0.440 5 M N 0.613 120.209 119.600 -0.006 0.000 2.446 5 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 5 M C 1.942 178.234 176.300 -0.015 0.000 1.066 5 M CA 1.228 56.522 55.300 -0.010 0.000 1.087 5 M CB -0.971 31.625 32.600 -0.007 0.000 1.406 5 M HN 0.375 nan 8.290 nan 0.000 0.459 6 K N 0.411 120.805 120.400 -0.010 0.000 2.020 6 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 6 K C 1.998 178.590 176.600 -0.013 0.000 1.038 6 K CA 1.093 57.373 56.287 -0.012 0.000 0.947 6 K CB -0.120 32.378 32.500 -0.004 0.000 0.744 6 K HN 0.129 nan 8.250 nan 0.000 0.442 7 A N 1.429 124.244 122.820 -0.008 0.000 2.024 7 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 7 A C 1.993 179.570 177.584 -0.011 0.000 1.164 7 A CA 1.467 53.499 52.037 -0.007 0.000 0.643 7 A CB -0.571 18.427 19.000 -0.003 0.000 0.806 7 A HN 0.323 nan 8.150 nan 0.000 0.451 8 R N -0.902 119.590 120.500 -0.014 0.000 2.113 8 R HA -0.244 4.096 4.340 -0.000 0.000 0.244 8 R C 2.219 178.504 176.300 -0.025 0.000 1.142 8 R CA 1.976 58.065 56.100 -0.018 0.000 0.953 8 R CB -0.269 30.018 30.300 -0.020 0.000 0.860 8 R HN 0.680 nan 8.270 nan 0.000 0.438 9 E N -0.040 120.141 120.200 -0.032 0.000 2.150 9 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 9 E C 1.783 178.363 176.600 -0.033 0.000 0.985 9 E CA 0.800 57.175 56.400 -0.042 0.000 0.814 9 E CB 0.187 29.854 29.700 -0.056 0.000 0.752 9 E HN 0.082 nan 8.360 nan 0.000 0.466 10 V N 0.849 120.749 119.914 -0.022 0.000 2.515 10 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 10 V C 2.341 178.429 176.094 -0.009 0.000 1.058 10 V CA 1.928 64.220 62.300 -0.014 0.000 1.064 10 V CB -0.465 31.354 31.823 -0.007 0.000 0.675 10 V HN 0.248 nan 8.190 nan 0.000 0.461 11 K N 0.152 120.546 120.400 -0.009 0.000 2.097 11 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 11 K C 2.389 178.987 176.600 -0.004 0.000 1.050 11 K CA 1.192 57.478 56.287 -0.001 0.000 0.938 11 K CB -0.040 32.460 32.500 -0.000 0.000 0.718 11 K HN 0.375 nan 8.250 nan 0.000 0.442 12 R N -0.064 120.423 120.500 -0.021 0.000 2.073 12 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 12 R C 2.269 178.549 176.300 -0.033 0.000 1.120 12 R CA 1.081 57.160 56.100 -0.036 0.000 0.967 12 R CB -0.239 30.028 30.300 -0.055 0.000 0.862 12 R HN 0.037 nan 8.270 nan 0.000 0.436 13 V N 1.342 121.240 119.914 -0.027 0.000 2.427 13 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 13 V C 2.343 178.436 176.094 -0.001 0.000 1.051 13 V CA 1.798 64.087 62.300 -0.017 0.000 1.048 13 V CB -0.566 31.247 31.823 -0.016 0.000 0.666 13 V HN 0.382 nan 8.190 nan 0.000 0.456 14 A N 0.263 123.085 122.820 0.003 0.000 1.830 14 A HA -0.211 4.109 4.320 -0.000 0.000 0.214 14 A C 2.120 179.721 177.584 0.029 0.000 1.218 14 A CA 2.132 54.176 52.037 0.012 0.000 0.628 14 A CB -0.958 18.049 19.000 0.011 0.000 0.860 14 A HN 0.417 nan 8.150 nan 0.000 0.454 15 L N -0.613 120.639 121.223 0.049 0.000 2.085 15 L HA -0.359 3.981 4.340 -0.000 0.000 0.218 15 L C 2.914 179.857 176.870 0.122 0.000 1.080 15 L CA 1.501 56.409 54.840 0.114 0.000 0.776 15 L CB -0.802 41.334 42.059 0.127 0.000 0.891 15 L HN 0.534 nan 8.230 nan 0.000 0.437 16 A N 0.315 123.165 122.820 0.050 0.000 2.204 16 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 16 A C 1.587 179.242 177.584 0.118 0.000 1.165 16 A CA 2.404 54.467 52.037 0.043 0.000 0.671 16 A CB -0.659 18.337 19.000 -0.008 0.000 0.792 16 A HN 0.771 nan 8.150 nan 0.000 0.473 17 D N -2.207 118.250 120.400 0.095 0.000 2.461 17 D HA 0.044 4.684 4.640 -0.000 0.000 0.266 17 D C 1.555 177.884 176.300 0.048 0.000 1.085 17 D CA 0.420 54.468 54.000 0.080 0.000 0.887 17 D CB -0.372 40.453 40.800 0.041 0.000 1.309 17 D HN 0.340 nan 8.370 nan 0.000 0.498 18 K N 0.108 120.511 120.400 0.005 0.000 2.015 18 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 18 K C 1.309 177.792 176.600 -0.195 0.000 1.052 18 K CA 1.739 57.942 56.287 -0.139 0.000 0.937 18 K CB -0.427 31.938 32.500 -0.225 0.000 0.719 18 K HN 0.253 nan 8.250 nan 0.000 0.446 19 Y N -0.442 119.922 120.300 0.107 0.000 2.344 19 Y HA 0.110 4.660 4.550 -0.000 0.000 0.261 19 Y C 1.150 177.152 175.900 0.170 0.000 1.080 19 Y CA -0.503 57.680 58.100 0.139 0.000 1.151 19 Y CB -0.587 37.996 38.460 0.206 0.000 1.059 19 Y HN -0.191 nan 8.280 nan 0.000 0.490 20 F N 0.075 120.143 119.950 0.197 0.000 2.668 20 F HA 0.097 4.624 4.527 -0.000 0.000 0.338 20 F C 1.333 177.170 175.800 0.062 0.000 1.194 20 F CA 0.918 58.979 58.000 0.100 0.000 1.385 20 F CB -0.143 38.900 39.000 0.071 0.000 1.088 20 F HN 0.430 nan 8.300 nan 0.000 0.624 21 A N -0.209 122.691 122.820 0.132 0.000 2.066 21 A HA -0.441 3.879 4.320 -0.000 0.000 0.231 21 A C 1.613 179.207 177.584 0.017 0.000 0.465 21 A CA 2.054 54.130 52.037 0.065 0.000 1.110 21 A CB -1.848 17.203 19.000 0.087 0.000 1.434 21 A HN 0.730 nan 8.150 nan 0.000 0.706 22 K N -0.201 120.220 120.400 0.036 0.000 2.401 22 K HA 0.257 4.577 4.320 -0.000 0.000 0.176 22 K C 1.700 178.293 176.600 -0.011 0.000 1.109 22 K CA 1.329 57.624 56.287 0.014 0.000 1.146 22 K CB -0.495 32.017 32.500 0.020 0.000 1.600 22 K HN 0.408 nan 8.250 nan 0.000 0.474 23 R N -0.281 120.231 120.500 0.019 0.000 2.159 23 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 23 R C 2.098 178.345 176.300 -0.089 0.000 1.131 23 R CA 1.307 57.410 56.100 0.005 0.000 0.982 23 R CB -0.545 29.808 30.300 0.089 0.000 0.868 23 R HN 0.537 nan 8.270 nan 0.000 0.453 24 A N 1.653 124.344 122.820 -0.215 0.000 2.019 24 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 24 A C 1.919 179.297 177.584 -0.342 0.000 1.164 24 A CA 1.539 53.257 52.037 -0.532 0.000 0.644 24 A CB -0.461 17.669 19.000 -1.450 0.000 0.805 24 A HN 0.592 nan 8.150 nan 0.000 0.449 25 E N -0.033 120.051 120.200 -0.193 0.000 2.136 25 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 25 E C -0.056 176.491 176.600 -0.088 0.000 1.019 25 E CA 0.983 57.317 56.400 -0.110 0.000 0.819 25 E CB -0.713 28.953 29.700 -0.056 0.000 0.739 25 E HN 0.448 nan 8.360 nan 0.000 0.458 26 L N 1.998 123.172 121.223 -0.081 0.000 2.536 26 L HA 0.087 4.427 4.340 -0.000 0.000 0.282 26 L C 0.361 177.199 176.870 -0.054 0.000 1.174 26 L CA 0.793 55.606 54.840 -0.045 0.000 0.989 26 L CB 0.293 42.339 42.059 -0.021 0.000 1.311 26 L HN 0.375 nan 8.230 nan 0.000 0.455 27 K N 0.757 121.132 120.400 -0.042 0.000 1.305 27 K HA 0.124 4.444 4.320 -0.000 0.000 0.090 27 K C 0.807 177.390 176.600 -0.028 0.000 2.287 27 K CA 0.525 56.787 56.287 -0.040 0.000 0.971 27 K CB -0.857 31.594 32.500 -0.081 0.000 2.508 27 K HN 0.094 nan 8.250 nan 0.000 0.327 28 A N 1.755 124.558 122.820 -0.028 0.000 1.843 28 A HA 0.298 4.618 4.320 -0.000 0.000 0.213 28 A C 2.078 179.662 177.584 -0.001 0.000 1.239 28 A CA 1.438 53.467 52.037 -0.014 0.000 0.606 28 A CB -0.671 18.320 19.000 -0.015 0.000 0.903 28 A HN 0.212 nan 8.150 nan 0.000 0.455 29 I N -0.589 119.985 120.570 0.007 0.000 2.113 29 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 29 I C 2.307 178.449 176.117 0.042 0.000 1.070 29 I CA 1.201 62.516 61.300 0.025 0.000 1.332 29 I CB -0.438 37.581 38.000 0.030 0.000 1.044 29 I HN 0.239 nan 8.210 nan 0.000 0.402 30 I N 0.703 121.304 120.570 0.052 0.000 2.121 30 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 30 I C 1.540 177.679 176.117 0.036 0.000 1.047 30 I CA 1.706 63.057 61.300 0.085 0.000 1.308 30 I CB -0.493 37.549 38.000 0.070 0.000 1.015 30 I HN 0.073 nan 8.210 nan 0.000 0.410 31 S N 0.141 115.840 115.700 -0.000 0.000 2.979 31 S HA 0.374 4.844 4.470 -0.000 0.000 0.210 31 S C -0.445 174.135 174.600 -0.033 0.000 1.364 31 S CA -0.417 57.763 58.200 -0.033 0.000 1.208 31 S CB -0.115 63.068 63.200 -0.030 0.000 1.167 31 S HN 0.420 nan 8.310 nan 0.000 0.519 32 D N -0.821 119.559 120.400 -0.032 0.000 2.694 32 D HA 0.119 4.759 4.640 -0.000 0.000 0.260 32 D C -0.598 175.686 176.300 -0.025 0.000 1.250 32 D CA -0.666 53.317 54.000 -0.028 0.000 0.763 32 D CB 1.071 41.863 40.800 -0.013 0.000 1.311 32 D HN -0.087 nan 8.370 nan 0.000 0.420 33 V N 3.217 123.116 119.914 -0.025 0.000 2.999 33 V HA -0.054 4.065 4.120 -0.000 0.000 0.241 33 V C 0.203 176.297 176.094 -0.000 0.000 0.954 33 V CA 1.130 63.417 62.300 -0.020 0.000 1.159 33 V CB -1.143 30.672 31.823 -0.012 0.000 0.905 33 V HN 0.451 nan 8.190 nan 0.000 0.484 34 N N 2.389 121.089 118.700 0.001 0.000 2.547 34 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 34 N C 0.103 175.658 175.510 0.076 0.000 1.600 34 N CA 0.373 53.458 53.050 0.057 0.000 0.872 34 N CB 1.584 40.133 38.487 0.103 0.000 1.412 34 N HN 0.665 nan 8.380 nan 0.000 0.489 41 W N 4.634 125.932 121.300 -0.005 0.000 2.812 41 W HA 0.076 4.736 4.660 -0.000 0.000 0.366 41 W C 0.608 177.123 176.519 -0.006 0.000 1.373 41 W CA -0.421 56.921 57.345 -0.005 0.000 1.374 41 W CB -0.187 29.270 29.460 -0.006 0.000 1.500 41 W HN 0.581 nan 8.180 nan 0.000 0.568 42 N N 3.626 122.366 118.700 0.068 0.000 2.381 42 N HA -0.183 4.557 4.740 -0.000 0.000 0.182 42 N C 1.799 177.330 175.510 0.035 0.000 1.025 42 N CA 1.356 54.407 53.050 0.003 0.000 0.888 42 N CB -0.206 38.283 38.487 0.003 0.000 0.965 42 N HN 0.567 nan 8.380 nan 0.000 0.438 43 A N 0.059 122.934 122.820 0.091 0.000 2.272 43 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 43 A C 1.986 179.615 177.584 0.075 0.000 1.183 43 A CA 1.225 53.310 52.037 0.080 0.000 0.719 43 A CB -0.895 18.162 19.000 0.095 0.000 0.771 43 A HN 0.251 nan 8.150 nan 0.000 0.484 44 V N -2.463 117.492 119.914 0.068 0.000 2.251 44 V HA -0.054 4.066 4.120 -0.000 0.000 0.233 44 V C 1.766 177.869 176.094 0.015 0.000 1.041 44 V CA 1.181 63.511 62.300 0.051 0.000 1.000 44 V CB -1.174 30.652 31.823 0.006 0.000 0.643 44 V HN 0.384 nan 8.190 nan 0.000 0.460 45 L N 0.448 121.666 121.223 -0.008 0.000 2.930 45 L HA 0.278 4.618 4.340 -0.000 0.000 0.250 45 L C 1.285 178.154 176.870 -0.001 0.000 1.320 45 L CA 0.844 55.679 54.840 -0.008 0.000 1.163 45 L CB -1.311 40.737 42.059 -0.019 0.000 1.542 45 L HN 0.325 nan 8.230 nan 0.000 0.428 46 K N -0.649 119.755 120.400 0.007 0.000 2.485 46 K HA 0.199 4.519 4.320 -0.000 0.000 0.200 46 K C 1.380 177.985 176.600 0.009 0.000 1.344 46 K CA 0.309 56.601 56.287 0.009 0.000 0.948 46 K CB -0.276 32.232 32.500 0.015 0.000 1.454 46 K HN 0.379 nan 8.250 nan 0.000 0.502 47 L N 2.463 123.693 121.223 0.012 0.000 2.651 47 L HA -0.104 4.236 4.340 -0.000 0.000 0.236 47 L C 0.742 177.611 176.870 -0.002 0.000 1.173 47 L CA 0.755 55.599 54.840 0.007 0.000 0.843 47 L CB -0.017 42.050 42.059 0.013 0.000 0.964 47 L HN 0.059 nan 8.230 nan 0.000 0.454 48 Q N 0.797 120.599 119.800 0.003 0.000 3.223 48 Q HA 0.022 4.362 4.340 -0.000 0.000 0.299 48 Q C 0.138 176.146 176.000 0.012 0.000 1.385 48 Q CA 0.474 56.286 55.803 0.015 0.000 0.942 48 Q CB -0.628 28.125 28.738 0.026 0.000 1.748 48 Q HN 0.366 nan 8.270 nan 0.000 0.523 49 T N -1.342 113.206 114.554 -0.009 0.000 3.823 49 T HA 0.404 4.754 4.350 -0.000 0.000 0.261 49 T C -0.111 174.550 174.700 -0.066 0.000 0.983 49 T CA -0.512 61.574 62.100 -0.025 0.000 1.151 49 T CB -0.466 68.390 68.868 -0.020 0.000 1.062 49 T HN 0.208 nan 8.240 nan 0.000 0.542 50 L N 1.058 122.224 121.223 -0.094 0.000 2.399 50 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 50 L C -0.988 175.749 176.870 -0.221 0.000 1.089 50 L CA -2.531 52.159 54.840 -0.250 0.000 0.802 50 L CB 0.601 42.438 42.059 -0.370 0.000 1.180 50 L HN -0.024 nan 8.230 nan 0.000 0.454 51 P HA -0.342 nan 4.420 nan 0.000 0.231 51 P C 0.785 178.031 177.300 -0.091 0.000 0.982 51 P CA 2.185 65.200 63.100 -0.142 0.000 1.072 51 P CB 0.097 31.736 31.700 -0.101 0.000 0.706 52 R N -4.168 116.272 120.500 -0.100 0.000 1.285 52 R HA -0.107 4.233 4.340 -0.000 0.000 0.097 52 R C 0.802 177.032 176.300 -0.116 0.000 0.899 52 R CA 1.656 57.704 56.100 -0.088 0.000 1.950 52 R CB -2.159 28.105 30.300 -0.060 0.000 0.590 52 R HN 0.060 nan 8.270 nan 0.000 0.685 53 D N 0.764 121.109 120.400 -0.090 0.000 2.384 53 D HA 0.037 4.677 4.640 -0.000 0.000 0.222 53 D C 0.178 176.396 176.300 -0.137 0.000 0.976 53 D CA 1.348 55.290 54.000 -0.096 0.000 0.915 53 D CB -0.021 40.748 40.800 -0.053 0.000 0.896 53 D HN 0.227 nan 8.370 nan 0.000 0.523 54 S N 0.198 115.806 115.700 -0.153 0.000 3.829 54 S HA 0.285 4.755 4.470 -0.000 0.000 0.250 54 S C -0.377 173.796 174.600 -0.712 0.000 1.263 54 S CA -0.260 57.824 58.200 -0.194 0.000 0.955 54 S CB -0.688 62.508 63.200 -0.006 0.000 1.611 54 S HN 0.066 nan 8.310 nan 0.000 0.483 55 S N 4.120 119.445 115.700 -0.625 0.000 2.583 55 S HA 0.392 4.862 4.470 -0.000 0.000 0.294 55 S C -2.394 171.992 174.600 -0.356 0.000 1.121 55 S CA -0.924 56.768 58.200 -0.846 0.000 0.910 55 S CB 1.305 64.068 63.200 -0.728 0.000 1.102 55 S HN 0.332 nan 8.310 nan 0.000 0.451 56 P HA -0.091 nan 4.420 nan 0.000 0.216 56 P C 1.178 178.427 177.300 -0.084 0.000 1.150 56 P CA 1.457 64.505 63.100 -0.087 0.000 0.837 56 P CB -0.298 31.399 31.700 -0.004 0.000 0.786 57 S N -1.547 114.097 115.700 -0.094 0.000 2.660 57 S HA 0.074 4.544 4.470 -0.000 0.000 0.223 57 S C 1.846 176.394 174.600 -0.088 0.000 0.963 57 S CA 0.120 58.279 58.200 -0.069 0.000 0.932 57 S CB -0.494 62.679 63.200 -0.045 0.000 0.775 57 S HN 0.027 nan 8.310 nan 0.000 0.531 58 R N 0.418 120.849 120.500 -0.115 0.000 2.250 58 R HA 0.353 4.693 4.340 -0.000 0.000 0.194 58 R C 0.585 176.828 176.300 -0.095 0.000 0.927 58 R CA 0.167 56.202 56.100 -0.107 0.000 1.052 58 R CB -0.049 30.171 30.300 -0.132 0.000 1.055 58 R HN 0.332 nan 8.270 nan 0.000 0.537 59 Q N -0.293 119.450 119.800 -0.096 0.000 2.540 59 Q HA -0.023 4.317 4.340 -0.000 0.000 0.256 59 Q C 0.733 176.667 176.000 -0.109 0.000 1.084 59 Q CA 0.661 56.407 55.803 -0.095 0.000 0.956 59 Q CB 0.754 29.441 28.738 -0.085 0.000 1.303 59 Q HN -0.047 nan 8.270 nan 0.000 0.509 60 R N 0.945 121.362 120.500 -0.138 0.000 2.076 60 R HA 0.236 4.576 4.340 -0.000 0.000 0.203 60 R C -0.611 175.525 176.300 -0.273 0.000 1.229 60 R CA 1.034 57.027 56.100 -0.178 0.000 1.094 60 R CB 0.278 30.475 30.300 -0.172 0.000 0.991 60 R HN 0.877 nan 8.270 nan 0.000 0.471 61 N N -0.068 118.404 118.700 -0.380 0.000 3.848 61 N HA -0.097 4.643 4.740 -0.000 0.000 0.271 61 N C -1.507 173.372 175.510 -1.052 0.000 0.986 61 N CA 0.003 52.580 53.050 -0.788 0.000 0.684 61 N CB -0.196 37.799 38.487 -0.820 0.000 1.328 61 N HN 0.164 nan 8.380 nan 0.000 0.605 62 R N 0.658 120.781 120.500 -0.629 0.000 2.540 62 R HA 0.410 4.750 4.340 -0.000 0.000 0.287 62 R C 0.265 176.514 176.300 -0.083 0.000 0.980 62 R CA -0.586 55.321 56.100 -0.320 0.000 0.966 62 R CB 1.445 31.663 30.300 -0.137 0.000 1.106 62 R HN 0.429 nan 8.270 nan 0.000 0.480 63 C N 4.175 123.574 119.300 0.165 0.000 2.447 63 C HA -0.038 4.422 4.460 -0.000 0.000 0.402 63 C C 2.111 177.219 174.990 0.198 0.000 1.473 63 C CA 0.006 59.211 59.018 0.311 0.000 1.402 63 C CB -1.189 26.674 27.740 0.205 0.000 2.435 63 C HN 0.883 nan 8.230 nan 0.000 0.626 64 R N 2.942 123.593 120.500 0.252 0.000 2.208 64 R HA -0.220 4.120 4.340 -0.000 0.000 0.262 64 R C 2.193 178.550 176.300 0.094 0.000 1.166 64 R CA 2.674 58.864 56.100 0.150 0.000 0.987 64 R CB -0.215 30.178 30.300 0.156 0.000 0.887 64 R HN 0.921 nan 8.270 nan 0.000 0.459 65 Q N -1.962 117.893 119.800 0.093 0.000 2.134 65 Q HA -0.030 4.310 4.340 -0.000 0.000 0.195 65 Q C 2.003 178.034 176.000 0.052 0.000 0.958 65 Q CA 1.746 57.586 55.803 0.061 0.000 0.840 65 Q CB 0.301 29.070 28.738 0.052 0.000 0.918 65 Q HN 0.616 nan 8.270 nan 0.000 0.467 66 T N -3.623 110.967 114.554 0.060 0.000 2.837 66 T HA 0.234 4.584 4.350 -0.000 0.000 0.248 66 T C 1.452 176.178 174.700 0.043 0.000 1.033 66 T CA 0.977 63.106 62.100 0.048 0.000 1.150 66 T CB 0.236 69.134 68.868 0.051 0.000 0.865 66 T HN 0.410 nan 8.240 nan 0.000 0.425 67 G N 0.885 109.717 108.800 0.052 0.000 2.485 67 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.181 67 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.181 67 G C 0.181 175.100 174.900 0.031 0.000 0.999 67 G CA -0.174 44.944 45.100 0.030 0.000 0.721 67 G HN 0.666 nan 8.290 nan 0.000 0.486 68 R N 1.490 122.027 120.500 0.062 0.000 2.504 68 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 68 R C -1.558 174.786 176.300 0.072 0.000 0.974 68 R CA -0.270 55.880 56.100 0.082 0.000 1.077 68 R CB 0.675 31.039 30.300 0.107 0.000 0.926 68 R HN 0.070 nan 8.270 nan 0.000 0.407 69 P HA 0.061 nan 4.420 nan 0.000 0.255 69 P C -0.692 176.535 177.300 -0.122 0.000 1.248 69 P CA 0.581 63.640 63.100 -0.068 0.000 0.807 69 P CB 0.334 31.984 31.700 -0.083 0.000 1.150 70 H N -1.365 117.740 119.070 0.059 0.000 2.710 70 H HA 0.402 4.958 4.556 -0.000 0.000 0.361 70 H C 1.255 176.659 175.328 0.126 0.000 1.175 70 H CA -0.013 56.083 56.048 0.080 0.000 1.206 70 H CB 1.586 31.379 29.762 0.051 0.000 1.750 70 H HN 0.010 nan 8.280 nan 0.000 0.553 71 G N 1.362 110.316 108.800 0.257 0.000 2.180 71 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 71 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 71 G C 0.293 175.308 174.900 0.190 0.000 0.989 71 G CA 0.716 45.928 45.100 0.186 0.000 0.692 71 G HN 0.517 nan 8.290 nan 0.000 0.526 72 F N -0.293 119.693 119.950 0.060 0.000 2.539 72 F HA 0.565 5.092 4.527 -0.000 0.000 0.340 72 F C 0.640 176.482 175.800 0.071 0.000 1.185 72 F CA 0.028 58.061 58.000 0.054 0.000 1.333 72 F CB 0.376 39.389 39.000 0.021 0.000 1.152 72 F HN 0.041 nan 8.300 nan 0.000 0.602 73 L N 6.150 126.882 121.223 -0.818 0.000 2.476 73 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 73 L C 0.692 177.168 176.870 -0.657 0.000 0.965 73 L CA -0.980 53.584 54.840 -0.459 0.000 0.845 73 L CB 1.845 43.874 42.059 -0.051 0.000 1.259 73 L HN 0.675 nan 8.230 nan 0.000 0.403 74 R N 1.290 121.583 120.500 -0.344 0.000 2.097 74 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 74 R C 1.681 177.801 176.300 -0.300 0.000 1.135 74 R CA 1.409 57.379 56.100 -0.216 0.000 0.934 74 R CB -0.258 29.992 30.300 -0.083 0.000 0.846 74 R HN 0.442 nan 8.270 nan 0.000 0.431 75 K N 0.397 120.530 120.400 -0.446 0.000 2.077 75 K HA -0.172 4.148 4.320 -0.000 0.000 0.213 75 K C 1.675 177.846 176.600 -0.714 0.000 1.051 75 K CA 1.902 57.746 56.287 -0.739 0.000 0.929 75 K CB -0.347 31.359 32.500 -1.323 0.000 0.715 75 K HN 0.231 nan 8.250 nan 0.000 0.451 76 F N -1.884 117.973 119.950 -0.156 0.000 2.678 76 F HA 0.332 4.859 4.527 -0.000 0.000 0.305 76 F C 1.336 177.049 175.800 -0.145 0.000 1.090 76 F CA -0.010 57.913 58.000 -0.128 0.000 1.272 76 F CB 0.397 39.327 39.000 -0.117 0.000 1.060 76 F HN 0.158 nan 8.300 nan 0.000 0.576 77 G N 1.630 110.351 108.800 -0.133 0.000 2.233 77 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.270 77 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.270 77 G C -0.131 174.788 174.900 0.031 0.000 1.011 77 G CA 0.745 45.805 45.100 -0.065 0.000 0.762 77 G HN 0.365 nan 8.290 nan 0.000 0.511 78 L N -1.521 119.610 121.223 -0.153 0.000 2.170 78 L HA 0.806 5.146 4.340 -0.000 0.000 0.247 78 L C 0.230 177.099 176.870 -0.003 0.000 1.078 78 L CA -1.107 53.758 54.840 0.043 0.000 0.936 78 L CB 1.764 43.850 42.059 0.045 0.000 1.528 78 L HN 0.033 nan 8.230 nan 0.000 0.455 79 S N -0.899 114.862 115.700 0.101 0.000 2.482 79 S HA 0.296 4.766 4.470 -0.000 0.000 0.303 79 S C 0.562 175.188 174.600 0.044 0.000 1.091 79 S CA -0.797 57.469 58.200 0.111 0.000 1.057 79 S CB 1.867 65.174 63.200 0.178 0.000 1.031 79 S HN 0.654 nan 8.310 nan 0.000 0.485 80 R N 2.715 123.236 120.500 0.034 0.000 2.227 80 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 80 R C 1.349 177.639 176.300 -0.017 0.000 1.139 80 R CA 2.147 58.246 56.100 -0.001 0.000 0.969 80 R CB -1.251 29.061 30.300 0.020 0.000 0.903 80 R HN 0.643 nan 8.270 nan 0.000 0.452 81 I N 1.236 121.810 120.570 0.007 0.000 2.032 81 I HA -0.289 3.881 4.170 -0.000 0.000 0.231 81 I C 2.388 178.495 176.117 -0.017 0.000 1.035 81 I CA 1.683 62.982 61.300 -0.001 0.000 1.312 81 I CB -0.493 37.516 38.000 0.014 0.000 1.041 81 I HN 0.182 nan 8.210 nan 0.000 0.390 82 K N 0.618 121.016 120.400 -0.004 0.000 2.360 82 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 82 K C 1.953 178.525 176.600 -0.047 0.000 1.046 82 K CA 0.772 57.051 56.287 -0.013 0.000 0.940 82 K CB -0.550 31.957 32.500 0.011 0.000 0.748 82 K HN 0.250 nan 8.250 nan 0.000 0.465 83 V N 1.389 121.258 119.914 -0.075 0.000 2.216 83 V HA -0.266 3.854 4.120 -0.000 0.000 0.243 83 V C 2.718 178.703 176.094 -0.182 0.000 1.044 83 V CA 2.068 64.263 62.300 -0.174 0.000 0.995 83 V CB -0.398 31.279 31.823 -0.245 0.000 0.633 83 V HN 0.368 nan 8.190 nan 0.000 0.446 84 R N -0.113 120.302 120.500 -0.142 0.000 2.113 84 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 84 R C 2.164 178.416 176.300 -0.081 0.000 1.142 84 R CA 2.223 58.257 56.100 -0.111 0.000 0.953 84 R CB -0.446 29.811 30.300 -0.071 0.000 0.860 84 R HN 0.549 nan 8.270 nan 0.000 0.438 85 E N 0.462 120.626 120.200 -0.060 0.000 2.065 85 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 85 E C 1.963 178.535 176.600 -0.046 0.000 1.016 85 E CA 1.747 58.122 56.400 -0.041 0.000 0.818 85 E CB -0.440 29.243 29.700 -0.027 0.000 0.749 85 E HN 0.584 nan 8.360 nan 0.000 0.453 86 A N 1.301 124.085 122.820 -0.060 0.000 1.929 86 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 86 A C 2.426 179.969 177.584 -0.068 0.000 1.176 86 A CA 1.821 53.824 52.037 -0.056 0.000 0.628 86 A CB -0.514 18.452 19.000 -0.056 0.000 0.816 86 A HN 0.266 nan 8.150 nan 0.000 0.444 87 A N -1.065 121.692 122.820 -0.106 0.000 1.978 87 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 87 A C 1.836 179.383 177.584 -0.062 0.000 1.170 87 A CA 1.767 53.740 52.037 -0.106 0.000 0.636 87 A CB -0.415 18.490 19.000 -0.159 0.000 0.810 87 A HN 0.382 nan 8.150 nan 0.000 0.448 88 M N -0.592 118.976 119.600 -0.052 0.000 2.691 88 M HA 0.120 4.600 4.480 -0.000 0.000 0.227 88 M C 0.802 177.087 176.300 -0.024 0.000 1.120 88 M CA 0.700 55.980 55.300 -0.034 0.000 1.034 88 M CB -0.796 31.786 32.600 -0.030 0.000 1.675 88 M HN 0.357 nan 8.290 nan 0.000 0.514 89 R N -1.353 119.132 120.500 -0.025 0.000 2.590 89 R HA 0.382 4.722 4.340 -0.000 0.000 0.410 89 R C 1.011 177.303 176.300 -0.013 0.000 1.010 89 R CA 0.320 56.410 56.100 -0.017 0.000 1.155 89 R CB 0.815 31.106 30.300 -0.015 0.000 1.455 89 R HN 0.414 nan 8.270 nan 0.000 0.567 90 G N 1.723 110.514 108.800 -0.015 0.000 2.866 90 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.274 90 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.274 90 G C 0.357 175.249 174.900 -0.013 0.000 1.413 90 G CA 0.319 45.413 45.100 -0.010 0.000 0.997 90 G HN 0.272 nan 8.290 nan 0.000 0.559 91 E N -0.434 119.762 120.200 -0.007 0.000 4.340 91 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 91 E C 1.295 177.896 176.600 0.002 0.000 1.304 91 E CA 2.181 58.578 56.400 -0.006 0.000 2.260 91 E CB -1.428 28.261 29.700 -0.018 0.000 1.882 91 E HN 1.013 nan 8.360 nan 0.000 0.326 92 I N 4.745 125.306 120.570 -0.014 0.000 2.294 92 I HA 0.124 4.294 4.170 -0.000 0.000 0.295 92 I C -2.184 173.949 176.117 0.026 0.000 1.098 92 I CA -1.594 59.710 61.300 0.007 0.000 1.277 92 I CB 0.384 38.339 38.000 -0.074 0.000 1.434 92 I HN -0.028 nan 8.210 nan 0.000 0.498 93 P HA 0.054 nan 4.420 nan 0.000 0.266 93 P C 0.960 178.289 177.300 0.047 0.000 1.195 93 P CA 0.442 63.565 63.100 0.037 0.000 0.768 93 P CB 0.706 32.428 31.700 0.037 0.000 0.838 94 G N 1.032 109.852 108.800 0.033 0.000 2.189 94 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 94 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 94 G C -0.157 174.767 174.900 0.041 0.000 0.975 94 G CA 0.043 45.164 45.100 0.034 0.000 0.644 94 G HN 0.574 nan 8.290 nan 0.000 0.537 95 L N 0.898 122.144 121.223 0.039 0.000 2.264 95 L HA 0.820 5.160 4.340 -0.000 0.000 0.289 95 L C -0.008 176.865 176.870 0.005 0.000 1.044 95 L CA -0.654 54.202 54.840 0.027 0.000 0.807 95 L CB 0.993 43.051 42.059 -0.001 0.000 1.192 95 L HN 0.540 nan 8.230 nan 0.000 0.425 96 K N 2.783 123.191 120.400 0.014 0.000 2.578 96 K HA 0.520 4.840 4.320 -0.000 0.000 0.287 96 K C -1.336 175.281 176.600 0.028 0.000 1.010 96 K CA -0.851 55.443 56.287 0.013 0.000 0.889 96 K CB 0.824 33.334 32.500 0.017 0.000 1.514 96 K HN 0.243 nan 8.250 nan 0.000 0.424 97 K N 1.076 121.493 120.400 0.028 0.000 2.378 97 K HA 0.424 4.744 4.320 -0.000 0.000 0.288 97 K C -0.350 176.298 176.600 0.079 0.000 1.057 97 K CA -0.153 56.162 56.287 0.047 0.000 0.971 97 K CB 0.832 33.349 32.500 0.028 0.000 0.975 97 K HN 0.638 nan 8.250 nan 0.000 0.475 98 A N 2.457 125.357 122.820 0.133 0.000 2.239 98 A HA 0.727 5.047 4.320 -0.000 0.000 0.303 98 A C -0.431 177.326 177.584 0.288 0.000 1.114 98 A CA -0.434 51.728 52.037 0.208 0.000 0.871 98 A CB 0.800 19.935 19.000 0.225 0.000 1.201 98 A HN 0.725 nan 8.150 nan 0.000 0.506 99 S N -2.214 113.738 115.700 0.420 0.000 2.597 99 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 99 S C -1.017 173.877 174.600 0.489 0.000 1.132 99 S CA -0.285 58.079 58.200 0.273 0.000 0.835 99 S CB 0.058 63.274 63.200 0.027 0.000 1.092 99 S HN 2.080 nan 8.310 nan 0.000 0.457 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535