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 3mop_1_G DATA FIRST_RESID 2 DATA SEQUENCE MGPITPSTYV RCLNVGLIRK LSDFIDPQEG WKKLAVAIKK PSGDDRYNQF DATA SEQUENCE HIRRFEALLQ TGKSPTSELL FDWGTTNCTV GDLVDLLIQN EFFAPASLLL DATA SEQUENCE PDAVPLE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.318 176.300 0.030 0.000 1.140 2 M CA 0.000 55.320 55.300 0.034 0.000 0.988 2 M CB 0.000 32.618 32.600 0.030 0.000 1.302 3 G N 0.442 109.257 108.800 0.026 0.000 2.524 3 G HA2 0.203 4.163 3.960 -0.000 0.000 0.210 3 G HA3 0.203 4.163 3.960 -0.000 0.000 0.210 3 G C -1.636 173.279 174.900 0.024 0.000 1.187 3 G CA 0.329 45.443 45.100 0.023 0.000 0.825 3 G HN 0.478 nan 8.290 nan 0.000 0.558 4 P HA 0.318 nan 4.420 nan 0.000 0.231 4 P C -0.074 177.240 177.300 0.023 0.000 1.811 4 P CA -0.333 62.781 63.100 0.022 0.000 1.051 4 P CB -0.447 31.265 31.700 0.020 0.000 1.951 5 I N 2.153 122.738 120.570 0.025 0.000 2.828 5 I HA -0.010 4.160 4.170 -0.000 0.000 0.292 5 I C 0.670 176.797 176.117 0.017 0.000 1.206 5 I CA 0.920 62.234 61.300 0.025 0.000 1.420 5 I CB -0.449 37.569 38.000 0.030 0.000 1.368 5 I HN 0.264 nan 8.210 nan 0.000 0.556 6 T N 4.408 118.966 114.554 0.006 0.000 2.864 6 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 6 T C -2.211 172.475 174.700 -0.024 0.000 1.166 6 T CA -1.577 60.521 62.100 -0.003 0.000 1.007 6 T CB 1.851 70.718 68.868 -0.001 0.000 1.219 6 T HN 0.326 nan 8.240 nan 0.000 0.506 7 P HA 0.110 nan 4.420 nan 0.000 0.261 7 P C 0.512 177.765 177.300 -0.078 0.000 1.297 7 P CA 0.303 63.379 63.100 -0.039 0.000 0.757 7 P CB -0.176 31.511 31.700 -0.021 0.000 1.149 8 S N -2.202 113.439 115.700 -0.099 0.000 2.549 8 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 8 S C 0.901 175.325 174.600 -0.294 0.000 1.039 8 S CA -0.002 58.102 58.200 -0.159 0.000 0.942 8 S CB 0.064 63.209 63.200 -0.092 0.000 0.881 8 S HN 0.214 nan 8.310 nan 0.000 0.503 9 T N 1.726 116.161 114.554 -0.198 0.000 2.726 9 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 9 T C -0.464 174.031 174.700 -0.341 0.000 1.013 9 T CA 0.082 62.079 62.100 -0.171 0.000 0.996 9 T CB 0.150 69.025 68.868 0.010 0.000 1.016 9 T HN 0.159 nan 8.240 nan 0.000 0.529 10 Y N -0.288 119.988 120.300 -0.040 0.000 2.323 10 Y HA 0.315 4.864 4.550 -0.000 0.000 0.331 10 Y C 1.495 177.350 175.900 -0.074 0.000 1.092 10 Y CA -0.870 57.188 58.100 -0.070 0.000 1.150 10 Y CB 0.612 39.034 38.460 -0.063 0.000 1.200 10 Y HN 0.284 nan 8.280 nan 0.000 0.472 11 V N 2.829 122.725 119.914 -0.029 0.000 2.219 11 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 11 V C 1.994 178.091 176.094 0.005 0.000 1.053 11 V CA 2.366 64.632 62.300 -0.057 0.000 1.009 11 V CB -0.425 31.270 31.823 -0.213 0.000 0.636 11 V HN 0.863 nan 8.190 nan 0.000 0.445 12 R N 0.442 120.938 120.500 -0.005 0.000 2.397 12 R HA -0.073 4.267 4.340 -0.000 0.000 0.213 12 R C 1.307 177.650 176.300 0.071 0.000 1.102 12 R CA 0.930 57.059 56.100 0.048 0.000 1.040 12 R CB -2.354 27.962 30.300 0.027 0.000 0.844 12 R HN 0.522 nan 8.270 nan 0.000 0.478 13 C N 0.288 119.632 119.300 0.073 0.000 2.614 13 C HA 0.412 4.872 4.460 -0.000 0.000 0.299 13 C C 0.017 175.043 174.990 0.059 0.000 1.293 13 C CA -0.900 58.157 59.018 0.065 0.000 1.713 13 C CB -1.410 26.380 27.740 0.084 0.000 1.890 13 C HN 0.338 nan 8.230 nan 0.000 0.602 14 L N 2.418 123.677 121.223 0.059 0.000 2.292 14 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 14 L C -0.031 176.866 176.870 0.045 0.000 1.065 14 L CA 0.184 55.055 54.840 0.052 0.000 0.806 14 L CB 0.321 42.413 42.059 0.054 0.000 1.175 14 L HN 0.213 nan 8.230 nan 0.000 0.431 15 N N 1.633 120.355 118.700 0.036 0.000 2.219 15 N HA -0.117 4.623 4.740 -0.000 0.000 0.263 15 N C 1.027 176.552 175.510 0.025 0.000 1.269 15 N CA 0.168 53.234 53.050 0.026 0.000 0.831 15 N CB 0.610 39.110 38.487 0.022 0.000 1.059 15 N HN 0.533 nan 8.380 nan 0.000 0.475 16 V N 2.409 122.333 119.914 0.016 0.000 2.913 16 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 16 V C 1.659 177.755 176.094 0.004 0.000 1.098 16 V CA 2.256 64.561 62.300 0.009 0.000 1.121 16 V CB -0.783 31.039 31.823 -0.002 0.000 0.714 16 V HN 0.747 nan 8.190 nan 0.000 0.487 17 G N 0.056 108.859 108.800 0.004 0.000 2.404 17 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 17 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 17 G C 1.405 176.306 174.900 0.003 0.000 1.189 17 G CA 0.957 46.057 45.100 -0.000 0.000 0.789 17 G HN 0.508 nan 8.290 nan 0.000 0.533 18 L N 0.760 121.991 121.223 0.013 0.000 2.141 18 L HA 0.171 4.511 4.340 -0.000 0.000 0.209 18 L C 2.457 179.343 176.870 0.026 0.000 1.094 18 L CA 1.147 56.000 54.840 0.021 0.000 0.763 18 L CB -0.406 41.672 42.059 0.033 0.000 0.908 18 L HN 0.289 nan 8.230 nan 0.000 0.437 19 I N -0.620 119.968 120.570 0.029 0.000 2.202 19 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 19 I C 2.483 178.609 176.117 0.015 0.000 1.091 19 I CA 1.081 62.402 61.300 0.035 0.000 1.368 19 I CB -0.154 37.873 38.000 0.045 0.000 1.058 19 I HN 0.276 nan 8.210 nan 0.000 0.410 20 R N 0.915 121.415 120.500 -0.001 0.000 2.397 20 R HA -0.225 4.115 4.340 -0.000 0.000 0.213 20 R C 1.896 178.176 176.300 -0.033 0.000 1.102 20 R CA 1.260 57.349 56.100 -0.019 0.000 1.040 20 R CB -0.067 30.219 30.300 -0.023 0.000 0.844 20 R HN 0.445 nan 8.270 nan 0.000 0.478 21 K N -0.171 120.212 120.400 -0.027 0.000 2.286 21 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 21 K C 1.753 178.309 176.600 -0.075 0.000 1.078 21 K CA 0.156 56.406 56.287 -0.061 0.000 0.957 21 K CB -0.101 32.373 32.500 -0.042 0.000 1.018 21 K HN 0.223 nan 8.250 nan 0.000 0.484 22 L N 1.017 122.251 121.223 0.019 0.000 2.610 22 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 22 L C 1.803 178.726 176.870 0.088 0.000 1.149 22 L CA 0.588 55.498 54.840 0.116 0.000 0.872 22 L CB -0.038 42.123 42.059 0.170 0.000 0.992 22 L HN 0.274 nan 8.230 nan 0.000 0.447 23 S N 0.561 116.274 115.700 0.021 0.000 2.345 23 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 23 S C 1.460 176.055 174.600 -0.008 0.000 1.031 23 S CA 1.775 59.979 58.200 0.006 0.000 0.996 23 S CB -0.278 62.909 63.200 -0.021 0.000 0.882 23 S HN 0.661 nan 8.310 nan 0.000 0.445 24 D N 0.154 120.508 120.400 -0.077 0.000 2.350 24 D HA 0.015 4.655 4.640 -0.000 0.000 0.216 24 D C 1.276 177.497 176.300 -0.131 0.000 0.968 24 D CA 0.556 54.482 54.000 -0.124 0.000 0.894 24 D CB -0.262 40.421 40.800 -0.195 0.000 0.909 24 D HN 0.393 nan 8.370 nan 0.000 0.520 25 F N 0.762 120.679 119.950 -0.055 0.000 2.074 25 F HA -0.009 4.518 4.527 -0.000 0.000 0.290 25 F C 2.293 177.978 175.800 -0.191 0.000 1.118 25 F CA 0.350 58.283 58.000 -0.112 0.000 1.199 25 F CB -0.477 38.460 39.000 -0.103 0.000 1.012 25 F HN -0.105 nan 8.300 nan 0.000 0.472 26 I N -0.282 120.325 120.570 0.061 0.000 2.493 26 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 26 I C 1.784 177.944 176.117 0.073 0.000 1.160 26 I CA 1.209 62.475 61.300 -0.057 0.000 1.445 26 I CB -1.322 36.720 38.000 0.070 0.000 1.086 26 I HN 0.120 nan 8.210 nan 0.000 0.433 27 D N 1.242 121.705 120.400 0.106 0.000 2.117 27 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 27 D C -1.502 174.920 176.300 0.203 0.000 0.987 27 D CA 1.031 55.141 54.000 0.184 0.000 0.829 27 D CB -0.810 40.029 40.800 0.066 0.000 0.961 27 D HN 0.306 nan 8.370 nan 0.000 0.460 28 P HA 0.158 nan 4.420 nan 0.000 0.283 28 P C -0.713 176.602 177.300 0.026 0.000 1.271 28 P CA -0.194 62.946 63.100 0.067 0.000 0.841 28 P CB 1.162 32.883 31.700 0.035 0.000 1.122 29 Q N 0.300 120.111 119.800 0.019 0.000 2.478 29 Q HA -0.197 4.143 4.340 -0.000 0.000 0.286 29 Q C -0.322 175.645 176.000 -0.055 0.000 1.299 29 Q CA 0.446 56.245 55.803 -0.008 0.000 0.826 29 Q CB -1.127 27.611 28.738 -0.000 0.000 1.199 29 Q HN 0.495 nan 8.270 nan 0.000 0.451 30 E N -3.680 116.460 120.200 -0.099 0.000 2.604 30 E HA -0.288 4.062 4.350 -0.000 0.000 0.255 30 E C 0.938 177.319 176.600 -0.365 0.000 1.164 30 E CA 1.074 57.270 56.400 -0.339 0.000 0.737 30 E CB -1.793 27.720 29.700 -0.313 0.000 1.317 30 E HN 0.782 nan 8.360 nan 0.000 0.417 31 G N 0.804 109.515 108.800 -0.149 0.000 2.469 31 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 31 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 31 G C 1.293 176.251 174.900 0.096 0.000 1.136 31 G CA 0.990 46.068 45.100 -0.038 0.000 0.759 31 G HN 0.551 nan 8.290 nan 0.000 0.562 32 W N 0.731 122.049 121.300 0.029 0.000 2.467 32 W HA 0.219 4.879 4.660 0.000 0.000 0.275 32 W C 1.810 178.319 176.519 -0.017 0.000 1.239 32 W CA 0.650 57.995 57.345 -0.000 0.000 1.266 32 W CB -0.560 28.852 29.460 -0.080 0.000 1.112 32 W HN 0.163 nan 8.180 nan 0.000 0.576 33 K N 1.436 121.348 120.400 -0.814 0.000 2.057 33 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 33 K C 2.152 178.606 176.600 -0.243 0.000 1.049 33 K CA 2.117 57.991 56.287 -0.688 0.000 0.931 33 K CB -0.111 31.900 32.500 -0.814 0.000 0.714 33 K HN 0.103 nan 8.250 nan 0.000 0.440 34 K N 0.561 120.871 120.400 -0.149 0.000 2.097 34 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 34 K C 2.112 178.671 176.600 -0.069 0.000 1.049 34 K CA 1.099 57.338 56.287 -0.079 0.000 0.933 34 K CB -0.169 32.328 32.500 -0.005 0.000 0.717 34 K HN 0.051 nan 8.250 nan 0.000 0.442 35 L N 1.086 122.328 121.223 0.032 0.000 2.044 35 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 35 L C 2.320 179.150 176.870 -0.067 0.000 1.075 35 L CA 1.609 56.450 54.840 0.001 0.000 0.747 35 L CB -0.625 41.498 42.059 0.107 0.000 0.903 35 L HN 0.133 nan 8.230 nan 0.000 0.435 36 A N -0.332 122.471 122.820 -0.029 0.000 1.884 36 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 36 A C 2.157 179.749 177.584 0.013 0.000 1.197 36 A CA 3.014 55.016 52.037 -0.059 0.000 0.637 36 A CB -1.533 17.465 19.000 -0.003 0.000 0.827 36 A HN 0.523 nan 8.150 nan 0.000 0.450 37 V N -2.824 117.084 119.914 -0.009 0.000 3.217 37 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 37 V C 2.372 178.435 176.094 -0.051 0.000 1.135 37 V CA 1.243 63.541 62.300 -0.004 0.000 1.142 37 V CB -1.270 30.537 31.823 -0.025 0.000 0.754 37 V HN 0.541 nan 8.190 nan 0.000 0.484 38 A N 0.339 123.103 122.820 -0.094 0.000 2.119 38 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 38 A C 1.227 178.715 177.584 -0.160 0.000 1.152 38 A CA 0.424 52.384 52.037 -0.128 0.000 0.708 38 A CB -0.447 18.458 19.000 -0.158 0.000 0.805 38 A HN 0.542 nan 8.150 nan 0.000 0.460 39 I N 1.276 121.727 120.570 -0.198 0.000 2.363 39 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 39 I C -0.333 175.683 176.117 -0.168 0.000 1.075 39 I CA 0.305 61.407 61.300 -0.329 0.000 1.333 39 I CB 0.462 38.155 38.000 -0.512 0.000 1.415 39 I HN 0.185 nan 8.210 nan 0.000 0.502 40 K N 6.676 127.000 120.400 -0.126 0.000 2.378 40 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 40 K C -0.344 176.248 176.600 -0.013 0.000 0.931 40 K CA -1.000 55.251 56.287 -0.060 0.000 0.794 40 K CB 2.681 35.156 32.500 -0.043 0.000 1.181 40 K HN 0.398 nan 8.250 nan 0.000 0.425 41 K N 1.845 122.238 120.400 -0.012 0.000 2.185 41 K HA -0.002 4.318 4.320 -0.000 0.000 0.245 41 K C -1.433 175.182 176.600 0.026 0.000 1.035 41 K CA -0.819 55.480 56.287 0.019 0.000 0.847 41 K CB 0.091 32.590 32.500 -0.002 0.000 1.056 41 K HN 0.390 nan 8.250 nan 0.000 0.518 42 P HA -0.047 nan 4.420 nan 0.000 0.220 42 P C 0.907 178.214 177.300 0.012 0.000 1.152 42 P CA 1.172 64.288 63.100 0.026 0.000 0.812 42 P CB 0.158 31.873 31.700 0.026 0.000 0.792 43 S N -0.447 115.257 115.700 0.007 0.000 2.402 43 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 43 S C 1.929 176.528 174.600 -0.003 0.000 1.030 43 S CA 1.885 60.086 58.200 0.001 0.000 1.003 43 S CB -0.970 62.229 63.200 -0.002 0.000 0.813 43 S HN 0.481 nan 8.310 nan 0.000 0.477 44 G N 1.091 109.888 108.800 -0.006 0.000 2.391 44 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.204 44 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.204 44 G C -0.528 174.361 174.900 -0.019 0.000 1.012 44 G CA -0.128 44.966 45.100 -0.011 0.000 0.651 44 G HN 0.501 nan 8.290 nan 0.000 0.494 45 D N 2.100 122.488 120.400 -0.019 0.000 2.449 45 D HA 0.342 4.982 4.640 -0.000 0.000 0.236 45 D C 0.122 176.401 176.300 -0.035 0.000 1.149 45 D CA 0.002 53.986 54.000 -0.027 0.000 0.878 45 D CB 0.393 41.178 40.800 -0.026 0.000 1.198 45 D HN 0.176 nan 8.370 nan 0.000 0.446 46 D N 0.135 120.512 120.400 -0.038 0.000 2.583 46 D HA -0.062 4.578 4.640 -0.000 0.000 0.232 46 D C 1.204 177.469 176.300 -0.060 0.000 1.128 46 D CA 0.110 54.088 54.000 -0.038 0.000 0.859 46 D CB 0.787 41.570 40.800 -0.028 0.000 1.169 46 D HN 0.305 nan 8.370 nan 0.000 0.481 47 R N 2.908 123.365 120.500 -0.071 0.000 2.089 47 R HA -0.086 4.254 4.340 -0.000 0.000 0.222 47 R C -0.038 176.129 176.300 -0.222 0.000 1.151 47 R CA 1.414 57.405 56.100 -0.183 0.000 0.908 47 R CB -0.572 29.558 30.300 -0.284 0.000 0.813 47 R HN 0.519 nan 8.270 nan 0.000 0.440 48 Y N 1.364 121.692 120.300 0.047 0.000 2.304 48 Y HA 0.227 4.777 4.550 -0.000 0.000 0.328 48 Y C 0.420 176.296 175.900 -0.040 0.000 1.123 48 Y CA -0.749 57.404 58.100 0.088 0.000 1.218 48 Y CB 0.577 39.211 38.460 0.290 0.000 1.207 48 Y HN 0.410 nan 8.280 nan 0.000 0.495 49 N N 1.174 119.835 118.700 -0.065 0.000 2.592 49 N HA 0.138 4.878 4.740 -0.000 0.000 0.292 49 N C 0.750 176.298 175.510 0.062 0.000 1.260 49 N CA -0.787 52.247 53.050 -0.026 0.000 0.910 49 N CB 0.723 39.148 38.487 -0.102 0.000 1.257 49 N HN 0.772 nan 8.380 nan 0.000 0.569 50 Q N -1.146 118.649 119.800 -0.007 0.000 2.250 50 Q HA -0.220 4.120 4.340 -0.000 0.000 0.215 50 Q C 0.815 176.841 176.000 0.043 0.000 1.002 50 Q CA 2.066 57.844 55.803 -0.042 0.000 0.910 50 Q CB -0.181 28.444 28.738 -0.189 0.000 0.939 50 Q HN 0.601 nan 8.270 nan 0.000 0.416 51 F N -0.997 119.014 119.950 0.102 0.000 2.179 51 F HA -0.049 4.478 4.527 -0.000 0.000 0.292 51 F C 2.180 178.114 175.800 0.223 0.000 1.089 51 F CA 1.193 59.278 58.000 0.142 0.000 1.295 51 F CB -0.753 38.329 39.000 0.136 0.000 1.041 51 F HN 0.178 nan 8.300 nan 0.000 0.487 52 H N 0.297 119.544 119.070 0.295 0.000 2.289 52 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 52 H C 2.381 177.809 175.328 0.167 0.000 1.091 52 H CA 1.854 58.022 56.048 0.200 0.000 1.274 52 H CB -0.754 29.240 29.762 0.386 0.000 1.364 52 H HN 0.056 nan 8.280 nan 0.000 0.490 53 I N 0.320 121.158 120.570 0.447 0.000 2.286 53 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 53 I C 2.186 178.535 176.117 0.388 0.000 1.115 53 I CA 1.123 62.709 61.300 0.477 0.000 1.392 53 I CB -0.749 37.463 38.000 0.353 0.000 1.065 53 I HN 0.238 nan 8.210 nan 0.000 0.418 54 R N 0.601 121.271 120.500 0.282 0.000 2.115 54 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 54 R C 2.253 178.649 176.300 0.159 0.000 1.111 54 R CA 0.504 56.744 56.100 0.234 0.000 0.976 54 R CB -0.532 29.905 30.300 0.228 0.000 0.870 54 R HN 0.342 nan 8.270 nan 0.000 0.445 55 R N 0.570 121.102 120.500 0.052 0.000 2.097 55 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 55 R C 2.307 178.517 176.300 -0.150 0.000 1.135 55 R CA 1.548 57.569 56.100 -0.132 0.000 0.934 55 R CB -0.945 29.159 30.300 -0.327 0.000 0.846 55 R HN 0.249 nan 8.270 nan 0.000 0.431 56 F N 0.862 120.847 119.950 0.058 0.000 2.126 56 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 56 F C 2.563 178.337 175.800 -0.043 0.000 1.096 56 F CA 1.381 59.330 58.000 -0.085 0.000 1.255 56 F CB -0.386 38.462 39.000 -0.253 0.000 0.997 56 F HN 0.228 nan 8.300 nan 0.000 0.479 57 E N 0.503 120.933 120.200 0.383 0.000 2.187 57 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 57 E C 2.181 178.892 176.600 0.186 0.000 1.004 57 E CA 0.970 57.593 56.400 0.371 0.000 0.813 57 E CB -0.168 29.742 29.700 0.349 0.000 0.736 57 E HN 0.388 nan 8.360 nan 0.000 0.468 58 A N 0.214 123.105 122.820 0.119 0.000 2.121 58 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 58 A C 1.781 179.390 177.584 0.043 0.000 1.154 58 A CA 0.572 52.648 52.037 0.065 0.000 0.679 58 A CB -0.183 18.834 19.000 0.029 0.000 0.795 58 A HN 0.258 nan 8.150 nan 0.000 0.458 59 L N -0.162 121.084 121.223 0.038 0.000 2.645 59 L HA 0.119 4.459 4.340 -0.000 0.000 0.234 59 L C 1.451 178.324 176.870 0.004 0.000 1.165 59 L CA -0.324 54.522 54.840 0.010 0.000 0.944 59 L CB 0.109 42.171 42.059 0.005 0.000 1.149 59 L HN 0.265 nan 8.230 nan 0.000 0.446 60 L N -0.761 120.483 121.223 0.034 0.000 2.298 60 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 60 L C 2.098 178.987 176.870 0.031 0.000 1.084 60 L CA 1.046 55.909 54.840 0.039 0.000 0.816 60 L CB -0.328 41.780 42.059 0.081 0.000 0.967 60 L HN 0.298 nan 8.230 nan 0.000 0.460 61 Q N -0.529 119.291 119.800 0.033 0.000 2.437 61 Q HA -0.115 4.225 4.340 -0.000 0.000 0.210 61 Q C 1.877 177.884 176.000 0.012 0.000 0.972 61 Q CA 1.645 57.462 55.803 0.024 0.000 0.903 61 Q CB -0.048 28.706 28.738 0.025 0.000 0.967 61 Q HN 0.585 nan 8.270 nan 0.000 0.486 62 T N -5.929 108.629 114.554 0.007 0.000 3.014 62 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 62 T C 1.160 175.856 174.700 -0.006 0.000 1.060 62 T CA 0.226 62.325 62.100 -0.002 0.000 1.040 62 T CB 0.550 69.414 68.868 -0.007 0.000 0.971 62 T HN 0.236 nan 8.240 nan 0.000 0.497 63 G N 2.080 110.878 108.800 -0.005 0.000 2.303 63 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 63 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 63 G C -0.468 174.419 174.900 -0.022 0.000 1.106 63 G CA -0.341 44.753 45.100 -0.010 0.000 0.900 63 G HN 0.696 nan 8.290 nan 0.000 0.495 64 K N 0.786 121.166 120.400 -0.032 0.000 2.358 64 K HA 0.533 4.853 4.320 -0.000 0.000 0.260 64 K C 0.586 177.134 176.600 -0.087 0.000 0.956 64 K CA -0.310 55.948 56.287 -0.049 0.000 0.834 64 K CB 1.722 34.198 32.500 -0.040 0.000 1.102 64 K HN 0.476 nan 8.250 nan 0.000 0.431 65 S N 3.008 118.655 115.700 -0.088 0.000 2.973 65 S HA -0.009 4.461 4.470 -0.000 0.000 0.357 65 S C -1.458 173.008 174.600 -0.224 0.000 1.159 65 S CA -0.791 57.333 58.200 -0.128 0.000 1.423 65 S CB -0.392 62.758 63.200 -0.084 0.000 1.115 65 S HN 0.524 nan 8.310 nan 0.000 0.563 66 P HA 0.020 nan 4.420 nan 0.000 0.245 66 P C 1.071 177.932 177.300 -0.731 0.000 1.212 66 P CA 0.380 63.090 63.100 -0.651 0.000 0.774 66 P CB -0.127 30.918 31.700 -1.090 0.000 0.999 67 T N -0.165 114.110 114.554 -0.465 0.000 2.708 67 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 67 T C 1.977 176.593 174.700 -0.140 0.000 1.037 67 T CA 2.078 64.053 62.100 -0.209 0.000 1.146 67 T CB -0.590 68.251 68.868 -0.045 0.000 0.865 67 T HN 0.213 nan 8.240 nan 0.000 0.435 68 S N 1.352 116.987 115.700 -0.107 0.000 2.338 68 S HA -0.093 4.377 4.470 -0.000 0.000 0.218 68 S C 2.047 176.656 174.600 0.014 0.000 1.032 68 S CA 0.954 59.142 58.200 -0.020 0.000 0.999 68 S CB -0.458 62.731 63.200 -0.018 0.000 0.905 68 S HN 0.370 nan 8.310 nan 0.000 0.439 69 E N 1.114 121.293 120.200 -0.036 0.000 2.273 69 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 69 E C 1.797 178.452 176.600 0.092 0.000 1.002 69 E CA 0.507 56.958 56.400 0.085 0.000 0.828 69 E CB -0.271 29.487 29.700 0.097 0.000 0.747 69 E HN 0.574 nan 8.360 nan 0.000 0.491 70 L N -1.141 119.935 121.223 -0.244 0.000 2.253 70 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 70 L C 1.804 178.689 176.870 0.025 0.000 1.078 70 L CA 0.353 54.955 54.840 -0.397 0.000 0.805 70 L CB -0.103 41.475 42.059 -0.802 0.000 0.963 70 L HN 0.131 nan 8.230 nan 0.000 0.459 71 L N 0.232 121.498 121.223 0.071 0.000 1.976 71 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 71 L C 2.432 179.417 176.870 0.192 0.000 1.071 71 L CA 2.293 57.249 54.840 0.193 0.000 0.746 71 L CB -1.380 40.765 42.059 0.144 0.000 0.890 71 L HN 0.479 nan 8.230 nan 0.000 0.432 72 F N 0.662 120.661 119.950 0.080 0.000 2.065 72 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 72 F C 2.383 178.256 175.800 0.120 0.000 1.112 72 F CA 2.310 60.353 58.000 0.072 0.000 1.212 72 F CB -0.804 38.229 39.000 0.054 0.000 0.975 72 F HN 0.264 nan 8.300 nan 0.000 0.476 73 D N -0.943 119.345 120.400 -0.185 0.000 2.218 73 D HA -0.246 4.394 4.640 -0.000 0.000 0.204 73 D C 1.407 177.726 176.300 0.031 0.000 0.976 73 D CA 1.297 55.165 54.000 -0.220 0.000 0.853 73 D CB -0.476 40.513 40.800 0.315 0.000 0.939 73 D HN 0.566 nan 8.370 nan 0.000 0.481 74 W N 0.753 122.049 121.300 -0.007 0.000 3.330 74 W HA 0.367 5.027 4.660 0.000 0.000 0.348 74 W C 1.549 178.046 176.519 -0.036 0.000 1.205 74 W CA 0.194 57.575 57.345 0.059 0.000 1.841 74 W CB -0.087 29.496 29.460 0.206 0.000 1.084 74 W HN -0.155 nan 8.180 nan 0.000 0.665 75 G N -0.206 108.412 108.800 -0.302 0.000 2.551 75 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 75 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 75 G C 1.283 175.992 174.900 -0.318 0.000 1.137 75 G CA 1.180 46.055 45.100 -0.375 0.000 0.798 75 G HN 0.279 nan 8.290 nan 0.000 0.536 76 T N -2.003 112.359 114.554 -0.320 0.000 3.509 76 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 76 T C 0.732 175.352 174.700 -0.132 0.000 1.076 76 T CA 0.677 62.653 62.100 -0.206 0.000 0.966 76 T CB -0.148 68.600 68.868 -0.199 0.000 1.046 76 T HN -0.061 nan 8.240 nan 0.000 0.591 77 T N 1.699 116.145 114.554 -0.180 0.000 3.714 77 T HA 0.270 4.620 4.350 -0.000 0.000 0.309 77 T C 0.466 175.071 174.700 -0.159 0.000 0.958 77 T CA -0.508 61.523 62.100 -0.116 0.000 1.010 77 T CB -0.033 68.818 68.868 -0.029 0.000 1.202 77 T HN 0.299 nan 8.240 nan 0.000 0.476 78 N N 0.408 119.014 118.700 -0.157 0.000 1.904 78 N HA -0.219 4.521 4.740 -0.000 0.000 0.217 78 N C 0.788 176.196 175.510 -0.170 0.000 1.020 78 N CA 1.704 54.727 53.050 -0.046 0.000 3.606 78 N CB -1.854 36.664 38.487 0.051 0.000 0.733 78 N HN 0.918 nan 8.380 nan 0.000 0.351 79 C N 1.979 121.103 119.300 -0.293 0.000 0.810 79 C HA 0.049 4.509 4.460 -0.000 0.000 0.527 79 C C 1.290 176.093 174.990 -0.312 0.000 1.269 79 C CA 0.045 58.854 59.018 -0.348 0.000 1.951 79 C CB -2.108 25.190 27.740 -0.736 0.000 3.456 79 C HN 0.652 nan 8.230 nan 0.000 0.551 80 T N 1.475 115.901 114.554 -0.214 0.000 2.926 80 T HA 0.337 4.687 4.350 -0.000 0.000 0.307 80 T C 1.166 175.783 174.700 -0.138 0.000 1.059 80 T CA -0.148 61.814 62.100 -0.229 0.000 1.122 80 T CB 1.229 69.976 68.868 -0.202 0.000 0.972 80 T HN 1.146 nan 8.240 nan 0.000 0.545 81 V N 3.162 123.003 119.914 -0.121 0.000 2.636 81 V HA -0.168 3.952 4.120 -0.000 0.000 0.258 81 V C 2.687 178.778 176.094 -0.005 0.000 1.092 81 V CA 2.317 64.592 62.300 -0.041 0.000 1.110 81 V CB -1.690 30.114 31.823 -0.032 0.000 0.685 81 V HN 1.144 nan 8.190 nan 0.000 0.481 82 G N 0.086 108.870 108.800 -0.028 0.000 2.524 82 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 82 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 82 G C 1.111 176.036 174.900 0.040 0.000 1.239 82 G CA 0.986 46.085 45.100 -0.002 0.000 0.798 82 G HN 0.497 nan 8.290 nan 0.000 0.557 83 D N 0.060 120.494 120.400 0.057 0.000 2.276 83 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 83 D C 2.200 178.651 176.300 0.252 0.000 1.004 83 D CA 0.354 54.446 54.000 0.154 0.000 0.898 83 D CB -0.172 40.757 40.800 0.214 0.000 0.906 83 D HN 0.129 nan 8.370 nan 0.000 0.457 84 L N 0.399 121.757 121.223 0.225 0.000 1.993 84 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 84 L C 2.428 179.378 176.870 0.133 0.000 1.074 84 L CA 1.366 56.358 54.840 0.255 0.000 0.746 84 L CB -1.157 41.010 42.059 0.180 0.000 0.896 84 L HN 0.064 nan 8.230 nan 0.000 0.435 85 V N 0.448 120.409 119.914 0.078 0.000 2.358 85 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 85 V C 2.139 178.229 176.094 -0.006 0.000 1.047 85 V CA 2.091 64.409 62.300 0.030 0.000 1.035 85 V CB -0.538 31.301 31.823 0.026 0.000 0.658 85 V HN 0.497 nan 8.190 nan 0.000 0.452 86 D N 0.256 120.663 120.400 0.011 0.000 2.239 86 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 86 D C 1.677 177.957 176.300 -0.034 0.000 0.993 86 D CA 1.657 55.654 54.000 -0.007 0.000 0.874 86 D CB -0.217 40.592 40.800 0.016 0.000 0.922 86 D HN 0.514 nan 8.370 nan 0.000 0.464 87 L N -0.471 120.742 121.223 -0.017 0.000 2.556 87 L HA 0.204 4.544 4.340 -0.000 0.000 0.226 87 L C 1.715 178.518 176.870 -0.113 0.000 1.089 87 L CA 0.502 55.305 54.840 -0.062 0.000 0.864 87 L CB 0.124 42.159 42.059 -0.039 0.000 1.067 87 L HN -0.032 nan 8.230 nan 0.000 0.477 88 L N -1.161 120.017 121.223 -0.076 0.000 2.034 88 L HA -0.131 4.209 4.340 -0.000 0.000 0.203 88 L C 2.317 179.012 176.870 -0.292 0.000 1.074 88 L CA 1.339 56.122 54.840 -0.094 0.000 0.748 88 L CB -0.386 41.674 42.059 0.001 0.000 0.905 88 L HN 0.159 nan 8.230 nan 0.000 0.439 89 I N 0.288 120.677 120.570 -0.302 0.000 2.069 89 I HA -0.384 3.786 4.170 -0.000 0.000 0.237 89 I C 2.686 178.514 176.117 -0.480 0.000 1.053 89 I CA 1.908 62.901 61.300 -0.512 0.000 1.311 89 I CB -0.721 37.144 38.000 -0.225 0.000 1.030 89 I HN 0.424 nan 8.210 nan 0.000 0.398 90 Q N 1.107 120.748 119.800 -0.265 0.000 2.449 90 Q HA -0.224 4.116 4.340 -0.000 0.000 0.214 90 Q C 1.183 177.024 176.000 -0.265 0.000 0.986 90 Q CA 1.956 57.636 55.803 -0.203 0.000 0.893 90 Q CB -0.664 27.998 28.738 -0.127 0.000 0.940 90 Q HN 0.609 nan 8.270 nan 0.000 0.477 91 N N 0.160 118.625 118.700 -0.392 0.000 2.187 91 N HA 0.004 4.744 4.740 -0.000 0.000 0.212 91 N C -0.705 174.388 175.510 -0.695 0.000 1.152 91 N CA 0.032 52.769 53.050 -0.523 0.000 0.872 91 N CB 0.491 38.604 38.487 -0.624 0.000 1.025 91 N HN 0.265 nan 8.380 nan 0.000 0.514 92 E N 0.113 119.943 120.200 -0.616 0.000 3.181 92 E HA -0.193 4.157 4.350 -0.000 0.000 0.293 92 E C -1.140 175.270 176.600 -0.316 0.000 0.936 92 E CA 0.370 56.454 56.400 -0.527 0.000 0.975 92 E CB -1.293 28.365 29.700 -0.070 0.000 1.496 92 E HN 0.213 nan 8.360 nan 0.000 0.429 93 F N 0.690 120.362 119.950 -0.464 0.000 2.509 93 F HA 0.290 4.817 4.527 0.000 0.000 0.344 93 F C 0.934 176.525 175.800 -0.349 0.000 1.197 93 F CA -0.666 57.157 58.000 -0.295 0.000 1.294 93 F CB -0.721 38.166 39.000 -0.188 0.000 1.643 93 F HN -0.020 nan 8.300 nan 0.000 0.596 94 F N 0.481 120.440 119.950 0.014 0.000 2.206 94 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 94 F C 2.355 178.057 175.800 -0.163 0.000 1.090 94 F CA 1.128 59.094 58.000 -0.056 0.000 1.323 94 F CB -0.634 38.342 39.000 -0.041 0.000 1.028 94 F HN 0.370 nan 8.300 nan 0.000 0.492 95 A N 0.878 123.608 122.820 -0.151 0.000 1.902 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 95 A C -0.107 177.029 177.584 -0.746 0.000 1.181 95 A CA 1.701 53.429 52.037 -0.514 0.000 0.623 95 A CB -2.018 16.459 19.000 -0.870 0.000 0.818 95 A HN 0.230 nan 8.150 nan 0.000 0.443 96 P HA -0.042 nan 4.420 nan 0.000 0.215 96 P C 1.563 178.863 177.300 0.001 0.000 1.157 96 P CA 1.822 64.793 63.100 -0.214 0.000 0.856 96 P CB -0.228 31.432 31.700 -0.067 0.000 0.786 97 A N 0.789 123.593 122.820 -0.025 0.000 2.070 97 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 97 A C 2.449 180.060 177.584 0.045 0.000 1.159 97 A CA 2.090 54.141 52.037 0.022 0.000 0.656 97 A CB -1.526 17.469 19.000 -0.009 0.000 0.800 97 A HN 0.406 nan 8.150 nan 0.000 0.453 98 S N -0.685 115.041 115.700 0.042 0.000 2.387 98 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 98 S C 1.812 176.460 174.600 0.080 0.000 1.026 98 S CA 1.262 59.501 58.200 0.065 0.000 0.972 98 S CB -0.462 62.775 63.200 0.062 0.000 0.814 98 S HN 0.329 nan 8.310 nan 0.000 0.477 99 L N 0.919 122.208 121.223 0.111 0.000 2.109 99 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 99 L C 2.385 179.313 176.870 0.097 0.000 1.086 99 L CA 1.034 55.953 54.840 0.132 0.000 0.760 99 L CB -0.468 41.718 42.059 0.212 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 L N -0.434 120.843 121.223 0.090 0.000 1.924 100 L HA -0.128 4.212 4.340 -0.000 0.000 0.222 100 L C 0.361 177.264 176.870 0.055 0.000 1.081 100 L CA 1.668 56.550 54.840 0.070 0.000 0.780 100 L CB 0.029 42.128 42.059 0.066 0.000 0.891 100 L HN 0.198 nan 8.230 nan 0.000 0.434 101 L N -3.266 117.987 121.223 0.050 0.000 2.457 101 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 101 L C -2.468 174.428 176.870 0.044 0.000 0.979 101 L CA -1.730 53.135 54.840 0.041 0.000 0.857 101 L CB 1.222 43.299 42.059 0.031 0.000 1.213 101 L HN -0.052 nan 8.230 nan 0.000 0.418 102 P HA 0.047 nan 4.420 nan 0.000 0.285 102 P C -0.198 177.126 177.300 0.040 0.000 1.521 102 P CA 0.458 63.585 63.100 0.045 0.000 0.792 102 P CB 0.168 31.893 31.700 0.041 0.000 1.613 103 D N 1.117 121.539 120.400 0.038 0.000 2.041 103 D HA 0.000 4.640 4.640 -0.000 0.000 0.263 103 D C 1.171 177.496 176.300 0.042 0.000 1.038 103 D CA 0.551 54.571 54.000 0.033 0.000 0.903 103 D CB -0.990 39.826 40.800 0.027 0.000 1.013 103 D HN -0.030 nan 8.370 nan 0.000 0.408 104 A N 0.845 123.693 122.820 0.046 0.000 3.048 104 A HA 0.349 4.669 4.320 -0.000 0.000 0.264 104 A C -0.345 177.300 177.584 0.102 0.000 1.796 104 A CA -0.046 52.028 52.037 0.060 0.000 1.445 104 A CB -0.717 18.311 19.000 0.048 0.000 1.074 104 A HN 0.104 nan 8.150 nan 0.000 0.621 105 V N 4.292 124.271 119.914 0.108 0.000 2.313 105 V HA 0.195 4.315 4.120 -0.000 0.000 0.262 105 V C -1.725 174.423 176.094 0.089 0.000 1.011 105 V CA -1.173 61.232 62.300 0.175 0.000 0.858 105 V CB 0.522 32.434 31.823 0.148 0.000 1.104 105 V HN 0.750 nan 8.190 nan 0.000 0.456 106 P HA 0.167 nan 4.420 nan 0.000 0.278 106 P C -0.325 176.873 177.300 -0.169 0.000 1.270 106 P CA -0.107 62.967 63.100 -0.044 0.000 0.800 106 P CB 0.776 32.460 31.700 -0.026 0.000 1.142 107 L N -3.741 117.386 121.223 -0.159 0.000 2.495 107 L HA 0.510 4.850 4.340 -0.000 0.000 0.248 107 L C 0.023 176.791 176.870 -0.170 0.000 1.229 107 L CA -0.868 53.873 54.840 -0.165 0.000 0.942 107 L CB 0.414 42.418 42.059 -0.090 0.000 1.242 107 L HN 0.357 nan 8.230 nan 0.000 0.484 108 E N 0.000 120.048 120.200 -0.253 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 108 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440