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 3i21_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR 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 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 K N -0.653 119.731 120.400 -0.027 0.000 5.379 2 K HA -0.174 4.146 4.320 0.000 0.000 0.486 2 K C 0.292 176.876 176.600 -0.025 0.000 1.185 2 K CA 0.801 57.073 56.287 -0.025 0.000 1.355 2 K CB -0.818 31.666 32.500 -0.027 0.000 1.722 2 K HN 0.551 nan 8.250 nan 0.000 0.399 3 Q N 0.434 120.222 119.800 -0.021 0.000 2.152 3 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 3 Q C 1.931 177.919 176.000 -0.020 0.000 0.985 3 Q CA 2.330 58.121 55.803 -0.020 0.000 0.863 3 Q CB -0.029 28.700 28.738 -0.015 0.000 0.904 3 Q HN 0.793 nan 8.270 nan 0.000 0.422 4 S N -0.974 114.715 115.700 -0.018 0.000 2.419 4 S HA -0.169 4.301 4.470 0.000 0.000 0.235 4 S C 1.769 176.357 174.600 -0.020 0.000 1.019 4 S CA 1.122 59.313 58.200 -0.016 0.000 0.982 4 S CB -0.148 63.044 63.200 -0.014 0.000 0.789 4 S HN 0.202 nan 8.310 nan 0.000 0.490 5 M N 1.532 121.117 119.600 -0.025 0.000 2.193 5 M HA 0.157 4.637 4.480 0.000 0.000 0.265 5 M C 2.291 178.570 176.300 -0.035 0.000 1.071 5 M CA 1.314 56.596 55.300 -0.030 0.000 1.140 5 M CB -0.875 31.703 32.600 -0.036 0.000 1.369 5 M HN 0.427 nan 8.290 nan 0.000 0.423 6 K N 0.130 120.508 120.400 -0.036 0.000 2.209 6 K HA -0.094 4.226 4.320 0.000 0.000 0.204 6 K C 1.797 178.378 176.600 -0.033 0.000 1.048 6 K CA 1.168 57.431 56.287 -0.039 0.000 0.940 6 K CB 0.103 32.580 32.500 -0.037 0.000 0.729 6 K HN 0.218 nan 8.250 nan 0.000 0.451 7 A N 1.841 124.646 122.820 -0.026 0.000 1.851 7 A HA -0.227 4.093 4.320 0.000 0.000 0.216 7 A C 2.151 179.722 177.584 -0.021 0.000 1.195 7 A CA 1.680 53.705 52.037 -0.020 0.000 0.622 7 A CB -0.737 18.254 19.000 -0.015 0.000 0.831 7 A HN 0.376 nan 8.150 nan 0.000 0.444 8 R N 0.011 120.498 120.500 -0.023 0.000 2.113 8 R HA -0.217 4.123 4.340 0.000 0.000 0.244 8 R C 1.991 178.274 176.300 -0.029 0.000 1.142 8 R CA 2.125 58.211 56.100 -0.023 0.000 0.953 8 R CB -0.356 29.930 30.300 -0.024 0.000 0.860 8 R HN 0.751 nan 8.270 nan 0.000 0.438 9 E N -0.371 119.807 120.200 -0.037 0.000 2.152 9 E HA -0.105 4.245 4.350 0.000 0.000 0.192 9 E C 2.047 178.620 176.600 -0.046 0.000 0.983 9 E CA 1.039 57.411 56.400 -0.047 0.000 0.818 9 E CB 0.078 29.743 29.700 -0.058 0.000 0.758 9 E HN 0.165 nan 8.360 nan 0.000 0.467 10 V N 2.100 121.992 119.914 -0.037 0.000 2.287 10 V HA -0.298 3.822 4.120 0.000 0.000 0.248 10 V C 2.422 178.502 176.094 -0.024 0.000 1.053 10 V CA 2.023 64.304 62.300 -0.031 0.000 1.027 10 V CB -0.458 31.351 31.823 -0.023 0.000 0.646 10 V HN 0.214 nan 8.190 nan 0.000 0.447 11 K N -0.275 120.115 120.400 -0.017 0.000 2.281 11 K HA -0.193 4.127 4.320 0.000 0.000 0.203 11 K C 2.288 178.882 176.600 -0.012 0.000 1.046 11 K CA 1.293 57.577 56.287 -0.006 0.000 0.938 11 K CB -0.041 32.458 32.500 -0.002 0.000 0.737 11 K HN 0.400 nan 8.250 nan 0.000 0.458 12 R N -0.234 120.246 120.500 -0.032 0.000 2.057 12 R HA -0.045 4.295 4.340 0.000 0.000 0.229 12 R C 2.177 178.433 176.300 -0.075 0.000 1.136 12 R CA 1.426 57.495 56.100 -0.052 0.000 0.952 12 R CB -0.204 30.059 30.300 -0.063 0.000 0.848 12 R HN 0.017 nan 8.270 nan 0.000 0.430 13 V N 1.233 121.100 119.914 -0.078 0.000 2.759 13 V HA -0.174 3.946 4.120 0.000 0.000 0.256 13 V C 2.299 178.361 176.094 -0.053 0.000 1.080 13 V CA 1.586 63.829 62.300 -0.095 0.000 1.101 13 V CB -0.718 31.057 31.823 -0.081 0.000 0.698 13 V HN 0.385 nan 8.190 nan 0.000 0.477 14 A N 0.447 123.256 122.820 -0.019 0.000 1.865 14 A HA -0.129 4.191 4.320 0.000 0.000 0.217 14 A C 1.971 179.595 177.584 0.068 0.000 1.191 14 A CA 1.590 53.639 52.037 0.021 0.000 0.623 14 A CB -0.533 18.483 19.000 0.026 0.000 0.826 14 A HN 0.509 nan 8.150 nan 0.000 0.444 15 L N -0.345 120.925 121.223 0.079 0.000 2.693 15 L HA 0.064 4.404 4.340 0.000 0.000 0.242 15 L C 1.799 178.783 176.870 0.189 0.000 1.157 15 L CA 0.328 55.284 54.840 0.195 0.000 0.929 15 L CB -0.368 41.749 42.059 0.096 0.000 1.103 15 L HN 0.439 nan 8.230 nan 0.000 0.430 16 A N -0.304 122.519 122.820 0.005 0.000 2.415 16 A HA 0.064 4.384 4.320 0.000 0.000 0.248 16 A C 1.012 178.620 177.584 0.041 0.000 1.299 16 A CA 0.209 52.106 52.037 -0.232 0.000 0.899 16 A CB -0.236 18.548 19.000 -0.361 0.000 0.997 16 A HN 0.560 nan 8.150 nan 0.000 0.506 17 D N -1.930 118.592 120.400 0.203 0.000 1.924 17 D HA -0.045 4.595 4.640 0.000 0.000 0.371 17 D C 0.968 177.377 176.300 0.182 0.000 1.086 17 D CA -0.071 54.038 54.000 0.181 0.000 0.982 17 D CB -0.508 40.346 40.800 0.089 0.000 1.872 17 D HN 0.247 nan 8.370 nan 0.000 0.543 18 K N -0.326 120.184 120.400 0.184 0.000 2.574 18 K HA 0.015 4.335 4.320 0.000 0.000 0.193 18 K C 0.440 177.003 176.600 -0.062 0.000 1.035 18 K CA 0.944 57.270 56.287 0.065 0.000 0.982 18 K CB 0.200 32.739 32.500 0.064 0.000 0.795 18 K HN 0.289 nan 8.250 nan 0.000 0.491 19 Y N -2.338 118.048 120.300 0.144 0.000 2.844 19 Y HA 0.133 4.683 4.550 0.000 0.000 0.256 19 Y C 0.416 176.343 175.900 0.044 0.000 1.134 19 Y CA -0.632 57.517 58.100 0.080 0.000 1.209 19 Y CB 0.285 38.796 38.460 0.085 0.000 1.418 19 Y HN -0.159 nan 8.280 nan 0.000 0.459 20 F N 1.711 121.770 119.950 0.181 0.000 2.625 20 F HA 0.361 4.888 4.527 0.000 0.000 0.373 20 F C 0.978 176.815 175.800 0.062 0.000 1.158 20 F CA -0.093 57.966 58.000 0.098 0.000 1.354 20 F CB -0.959 38.086 39.000 0.074 0.000 1.692 20 F HN 0.058 nan 8.300 nan 0.000 0.634 21 A N 0.884 123.785 122.820 0.136 0.000 3.637 21 A HA 0.292 4.612 4.320 0.000 0.000 0.192 21 A C 1.798 179.412 177.584 0.050 0.000 1.783 21 A CA -0.299 51.788 52.037 0.083 0.000 1.891 21 A CB 0.287 19.312 19.000 0.043 0.000 1.430 21 A HN 0.322 nan 8.150 nan 0.000 0.460 22 K N 0.067 120.481 120.400 0.023 0.000 2.439 22 K HA 0.030 4.350 4.320 0.000 0.000 0.197 22 K C 1.717 178.315 176.600 -0.003 0.000 1.041 22 K CA 0.564 56.858 56.287 0.012 0.000 0.970 22 K CB -0.028 32.475 32.500 0.005 0.000 0.773 22 K HN 0.328 nan 8.250 nan 0.000 0.479 23 R N -0.004 120.487 120.500 -0.016 0.000 2.276 23 R HA 0.097 4.437 4.340 0.000 0.000 0.196 23 R C 1.649 177.899 176.300 -0.084 0.000 0.961 23 R CA 0.464 56.539 56.100 -0.042 0.000 1.024 23 R CB 0.180 30.454 30.300 -0.044 0.000 0.940 23 R HN 0.063 nan 8.270 nan 0.000 0.480 24 A N 1.722 124.500 122.820 -0.071 0.000 2.235 24 A HA -0.090 4.230 4.320 0.000 0.000 0.208 24 A C 1.225 178.800 177.584 -0.014 0.000 1.172 24 A CA 0.968 52.953 52.037 -0.086 0.000 0.786 24 A CB -0.030 19.000 19.000 0.051 0.000 0.804 24 A HN 0.398 nan 8.150 nan 0.000 0.479 25 E N -2.511 117.684 120.200 -0.009 0.000 2.646 25 E HA 0.148 4.498 4.350 0.000 0.000 0.207 25 E C 1.224 177.826 176.600 0.003 0.000 0.922 25 E CA 0.010 56.414 56.400 0.007 0.000 1.482 25 E CB -0.784 28.929 29.700 0.022 0.000 1.509 25 E HN 0.202 nan 8.360 nan 0.000 0.831 26 L N 1.502 122.721 121.223 -0.006 0.000 1.961 26 L HA -0.159 4.181 4.340 0.000 0.000 0.210 26 L C 1.855 178.727 176.870 0.003 0.000 1.072 26 L CA 2.488 57.327 54.840 -0.003 0.000 0.749 26 L CB -0.113 41.939 42.059 -0.011 0.000 0.889 26 L HN 0.164 nan 8.230 nan 0.000 0.432 27 K N 0.349 120.746 120.400 -0.004 0.000 2.442 27 K HA -0.037 4.283 4.320 0.000 0.000 0.198 27 K C 1.559 178.169 176.600 0.016 0.000 1.044 27 K CA 1.245 57.537 56.287 0.008 0.000 0.948 27 K CB -0.776 31.722 32.500 -0.004 0.000 0.762 27 K HN 0.327 nan 8.250 nan 0.000 0.472 28 A N 1.568 124.394 122.820 0.009 0.000 1.897 28 A HA 0.027 4.347 4.320 0.000 0.000 0.215 28 A C 2.192 179.790 177.584 0.023 0.000 1.181 28 A CA 1.184 53.230 52.037 0.015 0.000 0.620 28 A CB -0.570 18.438 19.000 0.015 0.000 0.821 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 I N 0.524 121.109 120.570 0.025 0.000 2.423 29 I HA -0.198 3.972 4.170 0.000 0.000 0.254 29 I C 1.125 177.267 176.117 0.042 0.000 1.151 29 I CA 0.931 62.249 61.300 0.030 0.000 1.421 29 I CB -0.225 37.792 38.000 0.028 0.000 1.079 29 I HN 0.282 nan 8.210 nan 0.000 0.431 30 I N -0.839 119.760 120.570 0.050 0.000 3.812 30 I HA 0.052 4.222 4.170 0.000 0.000 0.320 30 I C 1.528 177.685 176.117 0.066 0.000 1.276 30 I CA 0.680 62.027 61.300 0.078 0.000 1.164 30 I CB -0.718 37.339 38.000 0.096 0.000 1.009 30 I HN 0.040 nan 8.210 nan 0.000 0.431 31 S N -0.119 115.605 115.700 0.041 0.000 2.670 31 S HA 0.046 4.516 4.470 0.000 0.000 0.241 31 S C 0.639 175.251 174.600 0.020 0.000 1.077 31 S CA -0.374 57.844 58.200 0.030 0.000 0.899 31 S CB 0.697 63.911 63.200 0.024 0.000 0.835 31 S HN 0.576 nan 8.310 nan 0.000 0.481 32 D N 1.351 121.764 120.400 0.021 0.000 2.411 32 D HA 0.130 4.770 4.640 0.000 0.000 0.251 32 D C 0.056 176.362 176.300 0.011 0.000 1.201 32 D CA -0.462 53.547 54.000 0.016 0.000 0.996 32 D CB 0.386 41.197 40.800 0.018 0.000 1.101 32 D HN -0.057 nan 8.370 nan 0.000 0.504 33 V N 2.078 121.997 119.914 0.008 0.000 2.324 33 V HA 0.170 4.290 4.120 0.000 0.000 0.244 33 V C 0.354 176.452 176.094 0.005 0.000 1.144 33 V CA 0.089 62.391 62.300 0.003 0.000 1.158 33 V CB -1.995 29.829 31.823 0.001 0.000 1.254 33 V HN 0.628 nan 8.190 nan 0.000 0.492 41 W N 0.598 121.896 121.300 -0.003 0.000 4.179 41 W HA 0.122 4.782 4.660 0.000 0.000 0.279 41 W C 0.417 176.934 176.519 -0.004 0.000 1.268 41 W CA -0.396 56.947 57.345 -0.003 0.000 1.284 41 W CB 1.369 30.827 29.460 -0.004 0.000 1.216 41 W HN 0.711 nan 8.180 nan 0.000 0.509 42 N N 2.451 121.402 118.700 0.419 0.000 2.007 42 N HA -0.213 4.527 4.740 0.000 0.000 0.197 42 N C 1.832 177.550 175.510 0.348 0.000 1.050 42 N CA 3.084 56.324 53.050 0.315 0.000 0.856 42 N CB -0.216 38.396 38.487 0.207 0.000 1.050 42 N HN 0.508 nan 8.380 nan 0.000 0.423 43 A N -0.528 122.571 122.820 0.465 0.000 2.186 43 A HA -0.033 4.287 4.320 0.000 0.000 0.219 43 A C 2.223 179.835 177.584 0.048 0.000 1.159 43 A CA 1.433 53.551 52.037 0.135 0.000 0.680 43 A CB -0.406 18.552 19.000 -0.071 0.000 0.787 43 A HN 0.245 nan 8.150 nan 0.000 0.467 44 V N -0.713 119.262 119.914 0.102 0.000 2.795 44 V HA 0.025 4.145 4.120 0.000 0.000 0.243 44 V C 1.438 177.563 176.094 0.052 0.000 1.069 44 V CA 0.739 63.066 62.300 0.045 0.000 1.089 44 V CB -0.308 31.550 31.823 0.060 0.000 0.756 44 V HN 0.539 nan 8.190 nan 0.000 0.471 45 L N 0.948 122.220 121.223 0.082 0.000 2.939 45 L HA 0.211 4.551 4.340 0.000 0.000 0.239 45 L C 1.367 178.260 176.870 0.037 0.000 1.325 45 L CA 0.246 55.117 54.840 0.052 0.000 1.170 45 L CB -0.503 41.591 42.059 0.058 0.000 1.538 45 L HN 0.277 nan 8.230 nan 0.000 0.452 46 K N -0.678 119.741 120.400 0.030 0.000 2.493 46 K HA 0.129 4.449 4.320 0.000 0.000 0.201 46 K C 1.643 178.249 176.600 0.010 0.000 1.355 46 K CA -0.003 56.298 56.287 0.022 0.000 0.953 46 K CB 0.068 32.585 32.500 0.028 0.000 1.316 46 K HN 0.126 nan 8.250 nan 0.000 0.522 47 L N 2.921 124.148 121.223 0.007 0.000 2.043 47 L HA -0.216 4.124 4.340 0.000 0.000 0.212 47 L C 2.548 179.419 176.870 0.001 0.000 1.075 47 L CA 2.019 56.861 54.840 0.004 0.000 0.752 47 L CB -0.619 41.439 42.059 -0.002 0.000 0.891 47 L HN 0.191 nan 8.230 nan 0.000 0.432 48 Q N -0.325 119.467 119.800 -0.012 0.000 2.242 48 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 48 Q C 0.710 176.687 176.000 -0.039 0.000 0.992 48 Q CA 2.047 57.827 55.803 -0.038 0.000 0.889 48 Q CB -0.861 27.846 28.738 -0.051 0.000 0.913 48 Q HN 0.553 nan 8.270 nan 0.000 0.422 49 T N 1.129 115.672 114.554 -0.019 0.000 4.578 49 T HA 0.158 4.508 4.350 0.000 0.000 0.236 49 T C 0.818 175.512 174.700 -0.010 0.000 1.038 49 T CA 0.013 62.103 62.100 -0.017 0.000 1.067 49 T CB -0.249 68.616 68.868 -0.005 0.000 1.390 49 T HN 0.228 nan 8.240 nan 0.000 1.076 50 L N 0.541 121.754 121.223 -0.017 0.000 2.488 50 L HA 0.262 4.602 4.340 0.000 0.000 0.186 50 L C -0.811 176.037 176.870 -0.038 0.000 1.124 50 L CA -0.315 54.537 54.840 0.019 0.000 0.838 50 L CB -0.981 41.153 42.059 0.124 0.000 1.107 50 L HN 0.334 nan 8.230 nan 0.000 0.494 51 P HA 0.179 nan 4.420 nan 0.000 0.342 51 P C -0.360 176.850 177.300 -0.149 0.000 1.369 51 P CA -0.084 62.828 63.100 -0.313 0.000 0.800 51 P CB 0.497 31.763 31.700 -0.723 0.000 1.884 52 R N -1.760 118.658 120.500 -0.137 0.000 2.487 52 R HA 0.162 4.502 4.340 0.000 0.000 0.237 52 R C -0.913 175.354 176.300 -0.055 0.000 0.629 52 R CA 0.215 56.274 56.100 -0.068 0.000 0.861 52 R CB -0.929 29.346 30.300 -0.041 0.000 1.381 52 R HN 0.257 nan 8.270 nan 0.000 0.558 53 D N -0.534 119.823 120.400 -0.073 0.000 2.755 53 D HA 0.089 4.729 4.640 0.000 0.000 0.293 53 D C -1.042 175.228 176.300 -0.050 0.000 1.642 53 D CA 0.281 54.251 54.000 -0.050 0.000 0.825 53 D CB 0.982 41.757 40.800 -0.042 0.000 1.303 53 D HN 0.180 nan 8.370 nan 0.000 0.434 54 S N 0.208 115.894 115.700 -0.022 0.000 2.596 54 S HA 0.715 5.185 4.470 0.000 0.000 0.318 54 S C -0.419 174.274 174.600 0.155 0.000 1.097 54 S CA -0.582 57.656 58.200 0.064 0.000 1.080 54 S CB 2.320 65.667 63.200 0.244 0.000 0.991 54 S HN -0.058 nan 8.310 nan 0.000 0.471 55 S N 3.466 119.054 115.700 -0.187 0.000 2.639 55 S HA 0.373 4.843 4.470 0.000 0.000 0.319 55 S C -2.523 171.930 174.600 -0.245 0.000 0.991 55 S CA -0.876 57.252 58.200 -0.119 0.000 0.858 55 S CB 1.313 64.559 63.200 0.077 0.000 1.068 55 S HN 0.432 nan 8.310 nan 0.000 0.458 56 P HA -0.093 nan 4.420 nan 0.000 0.218 56 P C 1.227 178.483 177.300 -0.074 0.000 1.146 56 P CA 1.296 64.299 63.100 -0.162 0.000 0.813 56 P CB -0.039 31.612 31.700 -0.082 0.000 0.778 57 S N 0.973 116.653 115.700 -0.034 0.000 2.345 57 S HA -0.114 4.356 4.470 0.000 0.000 0.219 57 S C 1.902 176.488 174.600 -0.023 0.000 1.031 57 S CA 0.984 59.179 58.200 -0.009 0.000 0.984 57 S CB -0.770 62.441 63.200 0.018 0.000 0.874 57 S HN 0.350 nan 8.310 nan 0.000 0.451 58 R N 1.730 122.212 120.500 -0.030 0.000 2.328 58 R HA 0.139 4.479 4.340 0.000 0.000 0.206 58 R C -0.213 176.054 176.300 -0.054 0.000 0.990 58 R CA 0.152 56.233 56.100 -0.033 0.000 1.085 58 R CB -0.237 30.050 30.300 -0.023 0.000 0.998 58 R HN 0.400 nan 8.270 nan 0.000 0.484 59 Q N 0.640 120.397 119.800 -0.071 0.000 2.266 59 Q HA 0.392 4.732 4.340 0.000 0.000 0.261 59 Q C -0.716 175.239 176.000 -0.074 0.000 0.985 59 Q CA -0.855 54.898 55.803 -0.083 0.000 0.873 59 Q CB 2.685 31.357 28.738 -0.110 0.000 1.306 59 Q HN 0.118 nan 8.270 nan 0.000 0.447 60 R N 0.481 120.929 120.500 -0.087 0.000 3.139 60 R HA 0.365 4.705 4.340 0.000 0.000 0.218 60 R C -0.119 176.077 176.300 -0.173 0.000 1.637 60 R CA -0.227 55.813 56.100 -0.100 0.000 0.971 60 R CB 0.681 30.929 30.300 -0.087 0.000 2.211 60 R HN 0.678 nan 8.270 nan 0.000 0.535 61 N N -0.950 117.586 118.700 -0.274 0.000 2.782 61 N HA 0.219 4.959 4.740 0.000 0.000 0.244 61 N C -0.678 174.457 175.510 -0.624 0.000 1.029 61 N CA -0.263 52.438 53.050 -0.581 0.000 0.999 61 N CB 0.097 37.988 38.487 -0.993 0.000 1.634 61 N HN 0.348 nan 8.380 nan 0.000 0.478 62 R N -0.496 119.716 120.500 -0.481 0.000 3.672 62 R HA -0.204 4.136 4.340 0.000 0.000 0.560 62 R C -0.667 175.495 176.300 -0.230 0.000 0.241 62 R CA 0.575 56.517 56.100 -0.263 0.000 1.736 62 R CB -1.460 28.735 30.300 -0.176 0.000 0.986 62 R HN 0.430 nan 8.270 nan 0.000 0.574 63 C N 0.582 119.846 119.300 -0.061 0.000 2.452 63 C HA 0.321 4.781 4.460 0.000 0.000 0.379 63 C C 1.588 176.581 174.990 0.004 0.000 1.275 63 C CA -0.328 58.708 59.018 0.030 0.000 2.056 63 C CB 0.205 27.972 27.740 0.045 0.000 2.506 63 C HN 0.663 nan 8.230 nan 0.000 0.560 64 R N 2.374 122.902 120.500 0.048 0.000 2.334 64 R HA 0.058 4.398 4.340 0.000 0.000 0.220 64 R C 1.206 177.527 176.300 0.035 0.000 0.917 64 R CA 0.241 56.360 56.100 0.032 0.000 1.073 64 R CB 0.160 30.494 30.300 0.057 0.000 1.056 64 R HN 0.739 nan 8.270 nan 0.000 0.506 65 Q N -0.776 119.046 119.800 0.037 0.000 2.644 65 Q HA 0.012 4.352 4.340 0.000 0.000 0.220 65 Q C 1.882 177.891 176.000 0.015 0.000 0.866 65 Q CA 1.429 57.250 55.803 0.030 0.000 0.915 65 Q CB 0.509 29.270 28.738 0.039 0.000 1.191 65 Q HN 0.218 nan 8.270 nan 0.000 0.641 66 T N -3.700 110.862 114.554 0.014 0.000 2.904 66 T HA 0.344 4.694 4.350 0.000 0.000 0.243 66 T C 1.303 175.997 174.700 -0.010 0.000 1.024 66 T CA 0.745 62.847 62.100 0.002 0.000 1.158 66 T CB 0.063 68.933 68.868 0.003 0.000 0.867 66 T HN 0.531 nan 8.240 nan 0.000 0.429 67 G N 1.644 110.436 108.800 -0.014 0.000 2.145 67 G HA2 -0.166 3.794 3.960 0.000 0.000 0.145 67 G HA3 -0.166 3.794 3.960 0.000 0.000 0.145 67 G C 0.019 174.888 174.900 -0.051 0.000 1.017 67 G CA -0.087 44.991 45.100 -0.037 0.000 0.682 67 G HN 0.797 nan 8.290 nan 0.000 0.504 68 R N 1.094 121.572 120.500 -0.035 0.000 2.585 68 R HA 0.268 4.608 4.340 0.000 0.000 0.275 68 R C -0.165 176.080 176.300 -0.091 0.000 1.018 68 R CA -0.191 55.876 56.100 -0.054 0.000 1.072 68 R CB 0.668 30.959 30.300 -0.016 0.000 0.953 68 R HN 0.097 nan 8.270 nan 0.000 0.419 69 P HA -0.158 nan 4.420 nan 0.000 0.214 69 P C -0.538 176.661 177.300 -0.169 0.000 1.163 69 P CA 1.629 64.591 63.100 -0.230 0.000 0.889 69 P CB -0.089 31.387 31.700 -0.373 0.000 0.790 70 H N -5.194 113.887 119.070 0.019 0.000 2.907 70 H HA 0.664 5.220 4.556 0.000 0.000 0.361 70 H C 0.674 176.050 175.328 0.079 0.000 1.194 70 H CA -0.937 55.145 56.048 0.057 0.000 1.152 70 H CB 0.746 30.536 29.762 0.046 0.000 1.867 70 H HN 0.213 nan 8.280 nan 0.000 0.561 71 G N -0.501 108.481 108.800 0.303 0.000 2.135 71 G HA2 -0.199 3.761 3.960 0.000 0.000 0.183 71 G HA3 -0.199 3.761 3.960 0.000 0.000 0.183 71 G C -0.324 174.682 174.900 0.177 0.000 1.004 71 G CA -0.041 45.167 45.100 0.181 0.000 0.677 71 G HN 0.815 nan 8.290 nan 0.000 0.512 72 F N 0.236 120.209 119.950 0.039 0.000 2.403 72 F HA 0.897 5.424 4.527 0.000 0.000 0.326 72 F C -0.333 175.487 175.800 0.032 0.000 1.099 72 F CA -2.297 55.718 58.000 0.026 0.000 1.036 72 F CB 0.958 39.981 39.000 0.039 0.000 1.336 72 F HN 0.023 nan 8.300 nan 0.000 0.497 73 L N 2.737 123.321 121.223 -1.065 0.000 2.381 73 L HA 0.495 4.835 4.340 0.000 0.000 0.274 73 L C 1.044 177.237 176.870 -1.128 0.000 0.988 73 L CA -0.757 53.503 54.840 -0.967 0.000 0.824 73 L CB 2.146 44.048 42.059 -0.262 0.000 1.263 73 L HN 0.713 nan 8.230 nan 0.000 0.410 74 R N 0.957 120.936 120.500 -0.868 0.000 2.103 74 R HA -0.188 4.152 4.340 0.000 0.000 0.242 74 R C 1.244 177.524 176.300 -0.033 0.000 1.142 74 R CA 1.363 57.346 56.100 -0.195 0.000 0.960 74 R CB -0.043 30.247 30.300 -0.017 0.000 0.858 74 R HN 0.302 nan 8.270 nan 0.000 0.439 75 K N -0.599 119.789 120.400 -0.021 0.000 2.591 75 K HA -0.013 4.307 4.320 0.000 0.000 0.197 75 K C 0.044 176.454 176.600 -0.316 0.000 1.026 75 K CA 0.736 56.966 56.287 -0.094 0.000 1.127 75 K CB 0.238 32.699 32.500 -0.064 0.000 0.871 75 K HN 0.064 nan 8.250 nan 0.000 0.507 76 F N -3.285 116.628 119.950 -0.062 0.000 2.300 76 F HA 0.209 4.736 4.527 0.000 0.000 0.307 76 F C 1.289 177.127 175.800 0.065 0.000 0.847 76 F CA 0.074 58.067 58.000 -0.012 0.000 1.076 76 F CB 0.598 39.573 39.000 -0.041 0.000 1.075 76 F HN -0.010 nan 8.300 nan 0.000 0.702 77 G N 1.626 110.634 108.800 0.348 0.000 2.137 77 G HA2 -0.194 3.766 3.960 0.000 0.000 0.237 77 G HA3 -0.194 3.766 3.960 0.000 0.000 0.237 77 G C -0.656 174.493 174.900 0.416 0.000 1.002 77 G CA 0.237 45.610 45.100 0.455 0.000 0.702 77 G HN 0.226 nan 8.290 nan 0.000 0.515 78 L N -0.108 121.344 121.223 0.381 0.000 2.415 78 L HA 0.744 5.084 4.340 0.000 0.000 0.256 78 L C 0.501 177.478 176.870 0.179 0.000 1.010 78 L CA -0.755 54.231 54.840 0.243 0.000 0.826 78 L CB 1.839 43.987 42.059 0.148 0.000 1.405 78 L HN 0.072 nan 8.230 nan 0.000 0.410 79 S N 0.349 116.133 115.700 0.140 0.000 2.603 79 S HA 0.247 4.717 4.470 0.000 0.000 0.268 79 S C 1.217 175.809 174.600 -0.013 0.000 1.317 79 S CA -0.567 57.687 58.200 0.089 0.000 1.012 79 S CB 1.010 64.264 63.200 0.090 0.000 0.926 79 S HN 0.743 nan 8.310 nan 0.000 0.539 80 R N 1.229 121.701 120.500 -0.046 0.000 2.083 80 R HA -0.182 4.158 4.340 0.000 0.000 0.237 80 R C 1.646 177.908 176.300 -0.065 0.000 1.137 80 R CA 2.212 58.253 56.100 -0.098 0.000 0.951 80 R CB -1.225 29.023 30.300 -0.087 0.000 0.851 80 R HN 0.681 nan 8.270 nan 0.000 0.434 81 I N -0.737 119.817 120.570 -0.027 0.000 2.953 81 I HA -0.044 4.126 4.170 0.000 0.000 0.271 81 I C 1.717 177.825 176.117 -0.015 0.000 1.286 81 I CA 1.266 62.556 61.300 -0.017 0.000 1.449 81 I CB -0.110 37.890 38.000 -0.001 0.000 1.086 81 I HN 0.041 nan 8.210 nan 0.000 0.483 82 K N 0.334 120.724 120.400 -0.017 0.000 2.403 82 K HA 0.309 4.629 4.320 0.000 0.000 0.199 82 K C 2.057 178.643 176.600 -0.023 0.000 1.199 82 K CA 0.722 57.006 56.287 -0.005 0.000 0.924 82 K CB -0.012 32.501 32.500 0.021 0.000 1.137 82 K HN 0.263 nan 8.250 nan 0.000 0.510 83 V N 2.368 122.239 119.914 -0.071 0.000 2.219 83 V HA -0.288 3.832 4.120 0.000 0.000 0.248 83 V C 2.655 178.691 176.094 -0.097 0.000 1.053 83 V CA 2.383 64.599 62.300 -0.141 0.000 1.009 83 V CB -0.578 31.026 31.823 -0.366 0.000 0.636 83 V HN 0.345 nan 8.190 nan 0.000 0.445 84 R N 0.083 120.522 120.500 -0.101 0.000 2.094 84 R HA -0.269 4.071 4.340 0.000 0.000 0.239 84 R C 2.376 178.657 176.300 -0.033 0.000 1.137 84 R CA 2.393 58.452 56.100 -0.068 0.000 0.943 84 R CB -0.524 29.737 30.300 -0.065 0.000 0.850 84 R HN 0.633 nan 8.270 nan 0.000 0.433 85 E N -0.947 119.238 120.200 -0.025 0.000 2.208 85 E HA -0.263 4.087 4.350 0.000 0.000 0.202 85 E C 1.423 178.024 176.600 0.001 0.000 1.014 85 E CA 1.736 58.130 56.400 -0.010 0.000 0.819 85 E CB -0.041 29.656 29.700 -0.005 0.000 0.735 85 E HN 0.584 nan 8.360 nan 0.000 0.469 86 A N -0.355 122.470 122.820 0.008 0.000 2.108 86 A HA 0.384 4.704 4.320 0.000 0.000 0.206 86 A C 2.070 179.673 177.584 0.031 0.000 1.212 86 A CA 0.594 52.645 52.037 0.024 0.000 0.843 86 A CB 0.068 19.091 19.000 0.038 0.000 0.902 86 A HN 0.255 nan 8.150 nan 0.000 0.477 87 A N -0.413 122.423 122.820 0.027 0.000 2.139 87 A HA -0.112 4.208 4.320 0.000 0.000 0.221 87 A C 1.817 179.417 177.584 0.026 0.000 1.159 87 A CA 1.689 53.750 52.037 0.040 0.000 0.662 87 A CB -0.482 18.527 19.000 0.014 0.000 0.796 87 A HN 0.381 nan 8.150 nan 0.000 0.463 88 M N -0.431 119.176 119.600 0.013 0.000 2.595 88 M HA 0.037 4.517 4.480 0.000 0.000 0.248 88 M C 1.101 177.409 176.300 0.013 0.000 1.119 88 M CA 0.718 56.022 55.300 0.008 0.000 1.079 88 M CB -0.552 32.048 32.600 -0.000 0.000 1.472 88 M HN 0.586 nan 8.290 nan 0.000 0.501 89 R N -0.921 119.590 120.500 0.019 0.000 2.700 89 R HA 0.502 4.842 4.340 0.000 0.000 0.399 89 R C 0.848 177.162 176.300 0.023 0.000 1.115 89 R CA 0.378 56.489 56.100 0.018 0.000 1.058 89 R CB -0.428 29.882 30.300 0.016 0.000 1.389 89 R HN 0.272 nan 8.270 nan 0.000 0.582 90 G N 1.523 110.340 108.800 0.028 0.000 2.205 90 G HA2 -0.337 3.623 3.960 0.000 0.000 0.269 90 G HA3 -0.337 3.623 3.960 0.000 0.000 0.269 90 G C 0.841 175.763 174.900 0.036 0.000 0.977 90 G CA 0.708 45.826 45.100 0.031 0.000 0.652 90 G HN 0.430 nan 8.290 nan 0.000 0.539 91 E N -0.377 119.848 120.200 0.040 0.000 2.396 91 E HA -0.043 4.307 4.350 0.000 0.000 0.200 91 E C 1.260 177.896 176.600 0.060 0.000 1.023 91 E CA 0.995 57.422 56.400 0.046 0.000 0.857 91 E CB 0.024 29.753 29.700 0.048 0.000 0.775 91 E HN 0.748 nan 8.360 nan 0.000 0.525 92 I N 1.513 122.127 120.570 0.073 0.000 2.439 92 I HA 0.224 4.394 4.170 0.000 0.000 0.283 92 I C -2.513 173.639 176.117 0.059 0.000 1.023 92 I CA -2.536 58.816 61.300 0.088 0.000 1.100 92 I CB 1.824 39.941 38.000 0.195 0.000 1.238 92 I HN -0.358 nan 8.210 nan 0.000 0.445 93 P HA 0.018 nan 4.420 nan 0.000 0.260 93 P C 1.061 178.375 177.300 0.023 0.000 1.172 93 P CA 1.100 64.208 63.100 0.013 0.000 0.760 93 P CB 0.633 32.327 31.700 -0.011 0.000 0.773 94 G N 3.225 112.044 108.800 0.030 0.000 3.548 94 G HA2 -0.359 3.601 3.960 0.000 0.000 0.224 94 G HA3 -0.359 3.601 3.960 0.000 0.000 0.224 94 G C 0.248 175.184 174.900 0.060 0.000 1.351 94 G CA 0.152 45.277 45.100 0.041 0.000 0.905 94 G HN 0.648 nan 8.290 nan 0.000 0.561 95 L N 3.046 124.317 121.223 0.080 0.000 3.027 95 L HA 0.160 4.500 4.340 0.000 0.000 0.300 95 L C 1.365 178.281 176.870 0.075 0.000 0.991 95 L CA 1.337 56.242 54.840 0.108 0.000 1.110 95 L CB -0.349 41.815 42.059 0.174 0.000 1.587 95 L HN 0.711 nan 8.230 nan 0.000 0.419 96 K N 4.438 124.877 120.400 0.065 0.000 2.450 96 K HA 0.486 4.806 4.320 0.000 0.000 0.248 96 K C -0.471 176.144 176.600 0.024 0.000 1.056 96 K CA -0.767 55.546 56.287 0.042 0.000 0.974 96 K CB 0.691 33.218 32.500 0.045 0.000 1.334 96 K HN 0.261 nan 8.250 nan 0.000 0.516 97 K N 0.096 120.498 120.400 0.004 0.000 2.185 97 K HA 0.386 4.706 4.320 0.000 0.000 0.271 97 K C 0.142 176.718 176.600 -0.041 0.000 1.013 97 K CA -0.511 55.757 56.287 -0.032 0.000 0.943 97 K CB 1.353 33.832 32.500 -0.035 0.000 0.998 97 K HN 0.710 nan 8.250 nan 0.000 0.468 98 A N 0.905 123.647 122.820 -0.130 0.000 2.275 98 A HA 0.371 4.692 4.320 0.000 0.000 0.282 98 A C 0.213 177.729 177.584 -0.114 0.000 1.275 98 A CA -0.178 51.731 52.037 -0.213 0.000 0.842 98 A CB 0.464 19.087 19.000 -0.627 0.000 1.280 98 A HN 0.636 nan 8.150 nan 0.000 0.508 99 S N -1.880 113.774 115.700 -0.077 0.000 2.849 99 S HA 0.171 4.641 4.470 0.000 0.000 0.226 99 S C -0.773 173.905 174.600 0.129 0.000 0.809 99 S CA 0.081 58.296 58.200 0.025 0.000 1.324 99 S CB -0.505 62.743 63.200 0.080 0.000 1.275 99 S HN 0.924 nan 8.310 nan 0.000 0.585 100 W N 0.000 121.300 121.300 0.000 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 100 W CB 0.000 29.461 29.460 0.001 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535