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 3h0r_1_U DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.036 176.094 -0.097 0.000 1.182 2 V CA 0.000 62.138 62.300 -0.269 0.000 1.235 2 V CB 0.000 31.421 31.823 -0.670 0.000 1.184 3 D N 2.306 122.695 120.400 -0.019 0.000 2.368 3 D HA 0.261 4.901 4.640 0.000 0.000 0.240 3 D C 0.974 177.380 176.300 0.177 0.000 1.169 3 D CA 0.199 54.259 54.000 0.100 0.000 0.906 3 D CB 0.666 41.550 40.800 0.139 0.000 1.187 3 D HN 0.598 nan 8.370 nan 0.000 0.435 4 R N 1.017 121.595 120.500 0.129 0.000 2.070 4 R HA -0.177 4.163 4.340 0.000 0.000 0.233 4 R C 1.702 178.094 176.300 0.153 0.000 1.137 4 R CA 1.344 57.522 56.100 0.129 0.000 0.945 4 R CB -0.048 30.301 30.300 0.081 0.000 0.845 4 R HN 0.556 nan 8.270 nan 0.000 0.430 5 E N -0.352 119.928 120.200 0.134 0.000 2.086 5 E HA -0.281 4.069 4.350 0.000 0.000 0.200 5 E C 1.651 178.340 176.600 0.148 0.000 1.012 5 E CA 2.019 58.489 56.400 0.117 0.000 0.812 5 E CB -0.383 29.379 29.700 0.104 0.000 0.743 5 E HN 0.497 nan 8.360 nan 0.000 0.453 6 W N 0.905 122.217 121.300 0.019 0.000 2.315 6 W HA -0.292 4.368 4.660 0.000 0.000 0.323 6 W C 2.212 178.744 176.519 0.022 0.000 1.233 6 W CA 2.277 59.632 57.345 0.018 0.000 1.267 6 W CB -0.625 28.846 29.460 0.018 0.000 1.160 6 W HN -0.086 nan 8.180 nan 0.000 0.474 7 V N 1.260 121.391 119.914 0.361 0.000 2.324 7 V HA -0.365 3.755 4.120 0.000 0.000 0.250 7 V C 2.319 178.410 176.094 -0.005 0.000 1.060 7 V CA 2.143 64.561 62.300 0.195 0.000 1.042 7 V CB -1.261 30.748 31.823 0.311 0.000 0.650 7 V HN 0.301 nan 8.190 nan 0.000 0.450 8 L N -0.303 120.932 121.223 0.020 0.000 2.083 8 L HA -0.200 4.140 4.340 0.000 0.000 0.209 8 L C 2.634 179.455 176.870 -0.080 0.000 1.083 8 L CA 1.935 56.768 54.840 -0.012 0.000 0.752 8 L CB -0.589 41.477 42.059 0.012 0.000 0.899 8 L HN 0.322 nan 8.230 nan 0.000 0.433 9 K N 0.452 120.770 120.400 -0.137 0.000 2.025 9 K HA -0.180 4.140 4.320 0.000 0.000 0.207 9 K C 2.123 178.577 176.600 -0.243 0.000 1.049 9 K CA 1.290 57.471 56.287 -0.176 0.000 0.933 9 K CB 0.081 32.461 32.500 -0.199 0.000 0.714 9 K HN 0.142 nan 8.250 nan 0.000 0.438 10 I N 1.536 121.865 120.570 -0.402 0.000 2.179 10 I HA -0.197 3.973 4.170 0.000 0.000 0.242 10 I C 2.630 178.604 176.117 -0.238 0.000 1.088 10 I CA 1.407 62.456 61.300 -0.419 0.000 1.357 10 I CB -1.627 35.942 38.000 -0.719 0.000 1.051 10 I HN 0.204 nan 8.210 nan 0.000 0.409 11 A N 0.816 123.528 122.820 -0.179 0.000 1.940 11 A HA -0.255 4.065 4.320 0.000 0.000 0.219 11 A C 2.477 180.017 177.584 -0.073 0.000 1.176 11 A CA 1.896 53.879 52.037 -0.090 0.000 0.631 11 A CB -0.610 18.373 19.000 -0.029 0.000 0.814 11 A HN 0.382 nan 8.150 nan 0.000 0.446 12 K N -0.434 119.917 120.400 -0.082 0.000 2.057 12 K HA -0.043 4.277 4.320 0.000 0.000 0.206 12 K C 1.932 178.492 176.600 -0.066 0.000 1.050 12 K CA 1.252 57.502 56.287 -0.062 0.000 0.935 12 K CB -0.301 32.164 32.500 -0.059 0.000 0.715 12 K HN 0.499 nan 8.250 nan 0.000 0.439 13 L N 0.285 121.454 121.223 -0.091 0.000 2.079 13 L HA -0.183 4.157 4.340 0.000 0.000 0.210 13 L C 2.321 179.147 176.870 -0.073 0.000 1.081 13 L CA 1.365 56.154 54.840 -0.085 0.000 0.752 13 L CB -0.311 41.680 42.059 -0.113 0.000 0.896 13 L HN 0.265 nan 8.230 nan 0.000 0.433 14 A N -1.654 121.118 122.820 -0.080 0.000 2.178 14 A HA 0.023 4.343 4.320 0.000 0.000 0.211 14 A C 0.598 178.155 177.584 -0.046 0.000 1.157 14 A CA -0.173 51.825 52.037 -0.066 0.000 0.780 14 A CB 0.105 19.058 19.000 -0.080 0.000 0.828 14 A HN 0.354 nan 8.150 nan 0.000 0.476 15 R N -1.427 119.049 120.500 -0.041 0.000 3.201 15 R HA -0.137 4.203 4.340 0.000 0.000 0.254 15 R C -1.314 174.977 176.300 -0.016 0.000 0.978 15 R CA 0.625 56.709 56.100 -0.026 0.000 0.661 15 R CB -2.846 27.440 30.300 -0.024 0.000 1.170 15 R HN 0.510 nan 8.270 nan 0.000 0.430 16 L N 0.129 121.346 121.223 -0.011 0.000 2.372 16 L HA 0.342 4.682 4.340 0.000 0.000 0.274 16 L C 0.770 177.651 176.870 0.018 0.000 0.988 16 L CA -0.420 54.427 54.840 0.011 0.000 0.833 16 L CB 2.160 44.233 42.059 0.023 0.000 1.236 16 L HN 0.101 nan 8.230 nan 0.000 0.410 17 E N 4.795 125.007 120.200 0.020 0.000 1.893 17 E HA 0.253 4.603 4.350 0.000 0.000 0.269 17 E C -0.630 175.991 176.600 0.034 0.000 1.129 17 E CA -0.476 55.936 56.400 0.021 0.000 0.904 17 E CB 0.518 30.226 29.700 0.013 0.000 1.077 17 E HN 0.529 nan 8.360 nan 0.000 0.407 18 L N 4.168 125.421 121.223 0.049 0.000 2.453 18 L HA 0.089 4.429 4.340 0.000 0.000 0.272 18 L C 0.690 177.578 176.870 0.030 0.000 1.182 18 L CA 0.307 55.185 54.840 0.065 0.000 0.858 18 L CB 0.439 42.560 42.059 0.103 0.000 1.120 18 L HN 0.385 nan 8.230 nan 0.000 0.474 19 K N 1.737 122.144 120.400 0.012 0.000 2.202 19 K HA -0.004 4.316 4.320 0.000 0.000 0.264 19 K C 0.761 177.347 176.600 -0.023 0.000 1.010 19 K CA -0.367 55.915 56.287 -0.008 0.000 0.940 19 K CB 0.898 33.388 32.500 -0.017 0.000 0.983 19 K HN 0.393 nan 8.250 nan 0.000 0.475 20 E N 2.133 122.321 120.200 -0.020 0.000 2.160 20 E HA -0.233 4.117 4.350 0.000 0.000 0.195 20 E C 0.829 177.402 176.600 -0.045 0.000 0.991 20 E CA 1.750 58.137 56.400 -0.021 0.000 0.810 20 E CB 0.120 29.812 29.700 -0.013 0.000 0.742 20 E HN 0.556 nan 8.360 nan 0.000 0.466 21 E N 0.664 120.824 120.200 -0.066 0.000 2.038 21 E HA -0.194 4.156 4.350 0.000 0.000 0.195 21 E C 2.059 178.560 176.600 -0.166 0.000 1.000 21 E CA 1.684 58.026 56.400 -0.096 0.000 0.803 21 E CB -0.298 29.345 29.700 -0.096 0.000 0.750 21 E HN 0.432 nan 8.360 nan 0.000 0.448 22 E N 0.388 120.449 120.200 -0.232 0.000 2.070 22 E HA -0.209 4.142 4.350 0.000 0.000 0.197 22 E C 2.188 178.595 176.600 -0.322 0.000 1.004 22 E CA 1.207 57.317 56.400 -0.483 0.000 0.805 22 E CB -0.333 29.137 29.700 -0.382 0.000 0.744 22 E HN 0.246 nan 8.360 nan 0.000 0.451 23 I N 1.142 121.664 120.570 -0.080 0.000 2.194 23 I HA -0.324 3.846 4.170 0.000 0.000 0.246 23 I C 2.671 178.807 176.117 0.033 0.000 1.093 23 I CA 1.460 62.783 61.300 0.038 0.000 1.355 23 I CB -0.225 37.803 38.000 0.046 0.000 1.046 23 I HN 0.159 nan 8.210 nan 0.000 0.413 24 E N 0.495 120.682 120.200 -0.022 0.000 2.112 24 E HA -0.142 4.208 4.350 0.000 0.000 0.190 24 E C 2.301 178.891 176.600 -0.016 0.000 0.979 24 E CA 0.960 57.355 56.400 -0.009 0.000 0.814 24 E CB 0.241 29.927 29.700 -0.024 0.000 0.762 24 E HN 0.264 nan 8.360 nan 0.000 0.460 25 V N 0.677 120.537 119.914 -0.090 0.000 2.244 25 V HA -0.216 3.904 4.120 0.000 0.000 0.244 25 V C 1.990 178.111 176.094 0.045 0.000 1.042 25 V CA 1.540 63.782 62.300 -0.097 0.000 1.006 25 V CB -0.581 31.089 31.823 -0.255 0.000 0.641 25 V HN 0.310 nan 8.190 nan 0.000 0.446 26 F N 0.465 120.442 119.950 0.044 0.000 2.494 26 F HA -0.085 4.443 4.527 0.000 0.000 0.298 26 F C 2.386 178.238 175.800 0.086 0.000 1.106 26 F CA 0.531 58.571 58.000 0.067 0.000 1.452 26 F CB -1.023 38.027 39.000 0.083 0.000 1.085 26 F HN 0.279 nan 8.300 nan 0.000 0.569 27 Q N 0.096 120.037 119.800 0.235 0.000 2.016 27 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 27 Q C 2.385 178.438 176.000 0.088 0.000 0.978 27 Q CA 1.438 57.330 55.803 0.149 0.000 0.833 27 Q CB -0.196 28.601 28.738 0.100 0.000 0.895 27 Q HN 0.327 nan 8.270 nan 0.000 0.427 28 K N 0.672 121.116 120.400 0.074 0.000 2.025 28 K HA -0.192 4.128 4.320 0.000 0.000 0.207 28 K C 2.092 178.724 176.600 0.053 0.000 1.049 28 K CA 1.372 57.684 56.287 0.041 0.000 0.933 28 K CB 0.074 32.591 32.500 0.028 0.000 0.714 28 K HN 0.200 nan 8.250 nan 0.000 0.438 29 Q N 0.486 120.347 119.800 0.101 0.000 2.030 29 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 29 Q C 2.303 178.356 176.000 0.087 0.000 0.986 29 Q CA 1.710 57.578 55.803 0.108 0.000 0.843 29 Q CB -0.150 28.704 28.738 0.193 0.000 0.904 29 Q HN 0.331 nan 8.270 nan 0.000 0.420 30 L N 0.200 121.488 121.223 0.109 0.000 2.017 30 L HA -0.198 4.142 4.340 0.000 0.000 0.208 30 L C 2.534 179.400 176.870 -0.006 0.000 1.073 30 L CA 0.999 55.880 54.840 0.068 0.000 0.745 30 L CB -0.553 41.585 42.059 0.131 0.000 0.894 30 L HN 0.172 nan 8.230 nan 0.000 0.432 31 S N -0.101 115.571 115.700 -0.045 0.000 2.365 31 S HA -0.221 4.249 4.470 0.000 0.000 0.225 31 S C 1.531 176.115 174.600 -0.027 0.000 1.039 31 S CA 1.654 59.804 58.200 -0.084 0.000 1.033 31 S CB -0.404 62.748 63.200 -0.080 0.000 0.887 31 S HN 0.449 nan 8.310 nan 0.000 0.447 32 D N 1.347 121.750 120.400 0.005 0.000 2.087 32 D HA -0.084 4.556 4.640 0.000 0.000 0.192 32 D C 1.905 178.251 176.300 0.077 0.000 0.993 32 D CA 1.081 55.096 54.000 0.025 0.000 0.828 32 D CB -0.514 40.290 40.800 0.006 0.000 0.968 32 D HN 0.356 nan 8.370 nan 0.000 0.448 33 I N 0.319 120.940 120.570 0.084 0.000 2.286 33 I HA -0.243 3.927 4.170 0.000 0.000 0.248 33 I C 2.199 178.410 176.117 0.157 0.000 1.115 33 I CA 0.435 61.836 61.300 0.168 0.000 1.392 33 I CB -0.073 38.001 38.000 0.124 0.000 1.065 33 I HN -0.016 nan 8.210 nan 0.000 0.418 34 L N 0.206 121.466 121.223 0.062 0.000 2.131 34 L HA -0.223 4.117 4.340 0.000 0.000 0.210 34 L C 1.948 178.828 176.870 0.016 0.000 1.092 34 L CA 1.837 56.686 54.840 0.015 0.000 0.759 34 L CB -0.921 41.101 42.059 -0.061 0.000 0.903 34 L HN 0.246 nan 8.230 nan 0.000 0.435 35 D N -1.920 118.505 120.400 0.041 0.000 2.194 35 D HA -0.157 4.483 4.640 0.000 0.000 0.204 35 D C 2.019 178.375 176.300 0.093 0.000 0.964 35 D CA 0.642 54.667 54.000 0.042 0.000 0.846 35 D CB -0.033 40.791 40.800 0.040 0.000 0.962 35 D HN 0.232 nan 8.370 nan 0.000 0.490 36 F N 2.207 122.145 119.950 -0.020 0.000 2.102 36 F HA -0.090 4.437 4.527 0.000 0.000 0.298 36 F C 1.973 177.766 175.800 -0.012 0.000 1.105 36 F CA 1.077 59.069 58.000 -0.013 0.000 1.239 36 F CB -0.317 38.678 39.000 -0.009 0.000 0.991 36 F HN -0.089 nan 8.300 nan 0.000 0.474 37 I N -2.187 118.276 120.570 -0.177 0.000 3.684 37 I HA 0.108 4.278 4.170 0.000 0.000 0.304 37 I C 0.779 176.789 176.117 -0.177 0.000 1.278 37 I CA 0.568 61.697 61.300 -0.284 0.000 1.272 37 I CB -0.778 37.145 38.000 -0.127 0.000 1.029 37 I HN -0.035 nan 8.210 nan 0.000 0.458 38 D N 1.809 122.139 120.400 -0.117 0.000 2.504 38 D HA -0.029 4.611 4.640 0.000 0.000 0.243 38 D C 1.594 177.847 176.300 -0.078 0.000 1.203 38 D CA 0.315 54.270 54.000 -0.075 0.000 0.847 38 D CB 0.218 40.993 40.800 -0.043 0.000 0.973 38 D HN 0.368 nan 8.370 nan 0.000 0.490 39 Q N -0.512 119.221 119.800 -0.111 0.000 2.424 39 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 39 Q C 1.806 177.767 176.000 -0.065 0.000 0.933 39 Q CA 0.233 55.982 55.803 -0.090 0.000 0.929 39 Q CB 0.535 29.203 28.738 -0.116 0.000 1.037 39 Q HN 0.497 nan 8.270 nan 0.000 0.511 40 L N 0.190 121.376 121.223 -0.061 0.000 2.341 40 L HA -0.036 4.304 4.340 0.000 0.000 0.214 40 L C 2.077 178.930 176.870 -0.029 0.000 1.115 40 L CA 0.521 55.334 54.840 -0.045 0.000 0.820 40 L CB -0.259 41.774 42.059 -0.043 0.000 0.944 40 L HN 0.100 nan 8.230 nan 0.000 0.452 41 K N 0.869 121.253 120.400 -0.027 0.000 2.160 41 K HA -0.218 4.102 4.320 0.000 0.000 0.206 41 K C 1.795 178.385 176.600 -0.015 0.000 1.047 41 K CA 1.675 57.951 56.287 -0.018 0.000 0.930 41 K CB -0.124 32.366 32.500 -0.017 0.000 0.720 41 K HN 0.456 nan 8.250 nan 0.000 0.450 42 E N 0.559 120.748 120.200 -0.018 0.000 2.265 42 E HA -0.079 4.271 4.350 0.000 0.000 0.196 42 E C 0.302 176.895 176.600 -0.012 0.000 0.996 42 E CA 0.378 56.769 56.400 -0.015 0.000 0.832 42 E CB -0.004 29.686 29.700 -0.017 0.000 0.756 42 E HN 0.221 nan 8.360 nan 0.000 0.491 43 L N 1.899 123.114 121.223 -0.013 0.000 2.326 43 L HA 0.176 4.516 4.340 0.000 0.000 0.278 43 L C -0.098 176.768 176.870 -0.006 0.000 1.092 43 L CA -0.635 54.200 54.840 -0.010 0.000 0.810 43 L CB 0.878 42.930 42.059 -0.012 0.000 1.153 43 L HN -0.028 nan 8.230 nan 0.000 0.439 44 D N 0.798 121.196 120.400 -0.003 0.000 2.313 44 D HA 0.165 4.805 4.640 0.000 0.000 0.239 44 D C 0.637 176.939 176.300 0.002 0.000 1.142 44 D CA -0.310 53.690 54.000 -0.001 0.000 0.847 44 D CB 1.112 41.912 40.800 -0.000 0.000 1.082 44 D HN 0.601 nan 8.370 nan 0.000 0.480 45 T N -0.078 114.478 114.554 0.004 0.000 3.043 45 T HA 0.143 4.493 4.350 0.000 0.000 0.272 45 T C 0.341 175.046 174.700 0.009 0.000 0.990 45 T CA -0.544 61.560 62.100 0.008 0.000 0.897 45 T CB -0.161 68.713 68.868 0.009 0.000 1.111 45 T HN 0.379 nan 8.240 nan 0.000 0.529 46 E N 3.065 123.268 120.200 0.006 0.000 2.452 46 E HA 0.073 4.423 4.350 0.000 0.000 0.261 46 E C 0.013 176.617 176.600 0.006 0.000 0.987 46 E CA -0.131 56.273 56.400 0.006 0.000 0.926 46 E CB 0.106 29.809 29.700 0.004 0.000 0.934 46 E HN 0.278 nan 8.360 nan 0.000 0.452 47 N N -0.262 118.442 118.700 0.007 0.000 2.829 47 N HA -0.159 4.581 4.740 0.000 0.000 0.250 47 N C -1.208 174.307 175.510 0.008 0.000 1.090 47 N CA 0.683 53.737 53.050 0.006 0.000 0.781 47 N CB -1.071 37.418 38.487 0.004 0.000 1.124 47 N HN 0.180 nan 8.380 nan 0.000 0.559 48 V N 0.617 120.538 119.914 0.012 0.000 2.531 48 V HA 0.282 4.402 4.120 0.000 0.000 0.301 48 V C 0.338 176.444 176.094 0.021 0.000 1.034 48 V CA -0.792 61.518 62.300 0.017 0.000 0.865 48 V CB 2.683 34.519 31.823 0.021 0.000 0.995 48 V HN -0.052 nan 8.190 nan 0.000 0.424 49 E N 4.986 125.198 120.200 0.021 0.000 2.313 49 E HA 0.342 4.692 4.350 0.000 0.000 0.276 49 E C -2.172 174.454 176.600 0.043 0.000 1.031 49 E CA -1.607 54.807 56.400 0.023 0.000 0.857 49 E CB 1.089 30.794 29.700 0.009 0.000 1.040 49 E HN 0.478 nan 8.360 nan 0.000 0.408 50 P HA -0.083 nan 4.420 nan 0.000 0.266 50 P C -0.370 176.995 177.300 0.109 0.000 1.195 50 P CA 0.127 63.275 63.100 0.080 0.000 0.768 50 P CB 0.130 31.869 31.700 0.066 0.000 0.838 51 Y N 3.176 123.488 120.300 0.020 0.000 2.632 51 Y HA 0.192 4.742 4.550 0.000 0.000 0.329 51 Y C 0.224 176.147 175.900 0.038 0.000 1.174 51 Y CA 0.444 58.560 58.100 0.026 0.000 1.469 51 Y CB -0.036 38.435 38.460 0.019 0.000 1.242 51 Y HN 0.158 nan 8.280 nan 0.000 0.540 52 I N 5.512 125.875 120.570 -0.344 0.000 2.785 52 I HA 0.249 4.419 4.170 0.000 0.000 0.302 52 I C -0.797 175.010 176.117 -0.517 0.000 1.069 52 I CA -1.466 59.702 61.300 -0.219 0.000 1.045 52 I CB 2.119 40.124 38.000 0.007 0.000 1.236 52 I HN 0.565 nan 8.210 nan 0.000 0.429 53 Q N 2.640 122.325 119.800 -0.192 0.000 2.421 53 Q HA 0.247 4.587 4.340 0.000 0.000 0.255 53 Q C -0.495 175.552 176.000 0.078 0.000 1.013 53 Q CA -0.325 55.430 55.803 -0.080 0.000 0.895 53 Q CB 1.176 29.958 28.738 0.074 0.000 1.271 53 Q HN 0.504 nan 8.270 nan 0.000 0.460 54 E N 1.172 121.400 120.200 0.045 0.000 2.404 54 E HA 0.315 4.665 4.350 0.000 0.000 0.261 54 E C -1.020 175.728 176.600 0.246 0.000 1.074 54 E CA -0.144 56.295 56.400 0.065 0.000 0.917 54 E CB 0.440 30.127 29.700 -0.022 0.000 0.965 54 E HN 0.505 nan 8.360 nan 0.000 0.433 55 F N -0.304 119.621 119.950 -0.041 0.000 2.680 55 F HA 0.204 4.731 4.527 0.000 0.000 0.315 55 F C 0.027 175.814 175.800 -0.023 0.000 1.099 55 F CA -0.853 57.132 58.000 -0.026 0.000 1.033 55 F CB 0.792 39.778 39.000 -0.022 0.000 1.285 55 F HN 0.378 nan 8.300 nan 0.000 0.457 56 E N 1.125 121.308 120.200 -0.028 0.000 2.122 56 E HA 0.090 4.440 4.350 0.000 0.000 0.190 56 E C -0.253 176.320 176.600 -0.046 0.000 0.977 56 E CA 1.282 57.615 56.400 -0.112 0.000 0.820 56 E CB 0.340 30.016 29.700 -0.040 0.000 0.770 56 E HN 0.710 nan 8.360 nan 0.000 0.462 57 E N -0.801 119.492 120.200 0.155 0.000 2.331 57 E HA 0.242 4.592 4.350 0.000 0.000 0.275 57 E C -1.455 175.324 176.600 0.300 0.000 0.895 57 E CA -0.618 55.893 56.400 0.186 0.000 0.753 57 E CB 1.665 31.419 29.700 0.091 0.000 1.216 57 E HN -0.080 nan 8.360 nan 0.000 0.434 58 T N 5.435 120.139 114.554 0.251 0.000 2.829 58 T HA 0.127 4.477 4.350 0.000 0.000 0.293 58 T C -2.168 172.562 174.700 0.051 0.000 0.970 58 T CA -0.679 61.488 62.100 0.111 0.000 1.168 58 T CB 0.172 69.083 68.868 0.070 0.000 0.911 58 T HN 0.285 nan 8.240 nan 0.000 0.535 59 P HA 0.287 nan 4.420 nan 0.000 0.275 59 P C -0.708 176.591 177.300 -0.002 0.000 1.276 59 P CA -0.068 63.034 63.100 0.004 0.000 0.782 59 P CB 0.369 32.060 31.700 -0.015 0.000 0.851 60 M N 2.631 122.238 119.600 0.012 0.000 2.761 60 M HA 0.541 5.021 4.480 0.000 0.000 0.305 60 M C 0.317 176.627 176.300 0.018 0.000 1.235 60 M CA -0.887 54.420 55.300 0.011 0.000 0.850 60 M CB 3.249 35.856 32.600 0.012 0.000 1.744 60 M HN 0.223 nan 8.290 nan 0.000 0.480 61 R N 0.524 121.035 120.500 0.019 0.000 2.744 61 R HA 0.431 4.771 4.340 0.000 0.000 0.279 61 R C -1.147 175.162 176.300 0.014 0.000 0.977 61 R CA -0.711 55.407 56.100 0.030 0.000 0.906 61 R CB 1.701 32.028 30.300 0.046 0.000 1.197 61 R HN 0.545 nan 8.270 nan 0.000 0.463 62 E N 1.346 121.553 120.200 0.010 0.000 2.392 62 E HA -0.027 4.323 4.350 0.000 0.000 0.259 62 E C -0.595 175.980 176.600 -0.042 0.000 1.108 62 E CA -0.031 56.362 56.400 -0.013 0.000 0.916 62 E CB 0.697 30.389 29.700 -0.012 0.000 0.989 62 E HN 0.536 nan 8.360 nan 0.000 0.432 63 D N 1.730 122.105 120.400 -0.042 0.000 2.801 63 D HA 0.046 4.686 4.640 0.000 0.000 0.232 63 D C -0.889 175.360 176.300 -0.084 0.000 1.128 63 D CA 0.119 54.086 54.000 -0.056 0.000 1.003 63 D CB -0.351 40.428 40.800 -0.036 0.000 1.110 63 D HN 0.201 nan 8.370 nan 0.000 0.477 64 E N 1.137 121.250 120.200 -0.145 0.000 2.191 64 E HA 0.373 4.723 4.350 0.000 0.000 0.263 64 E C -2.229 174.189 176.600 -0.304 0.000 0.881 64 E CA -2.013 54.279 56.400 -0.180 0.000 0.757 64 E CB 1.444 31.046 29.700 -0.163 0.000 1.147 64 E HN 0.151 nan 8.360 nan 0.000 0.414 65 P HA -0.031 nan 4.420 nan 0.000 0.262 65 P C -1.051 176.127 177.300 -0.204 0.000 1.182 65 P CA 0.336 63.337 63.100 -0.165 0.000 0.761 65 P CB 0.418 32.075 31.700 -0.070 0.000 0.795 66 H N 2.567 121.637 119.070 -0.001 0.000 2.457 66 H HA 0.306 4.862 4.556 0.000 0.000 0.335 66 H C -1.797 173.531 175.328 -0.001 0.000 1.115 66 H CA -2.086 53.961 56.048 -0.001 0.000 1.219 66 H CB 0.116 29.877 29.762 -0.000 0.000 1.471 66 H HN 0.282 nan 8.280 nan 0.000 0.491 67 P HA 0.006 nan 4.420 nan 0.000 0.260 67 P C 0.120 177.454 177.300 0.056 0.000 1.185 67 P CA 0.259 63.398 63.100 0.065 0.000 0.763 67 P CB 0.497 32.225 31.700 0.046 0.000 0.776 68 S N 1.956 117.680 115.700 0.040 0.000 2.598 68 S HA 0.069 4.539 4.470 0.000 0.000 0.256 68 S C 0.428 175.041 174.600 0.022 0.000 1.350 68 S CA -0.447 57.772 58.200 0.032 0.000 0.984 68 S CB 0.114 63.327 63.200 0.021 0.000 0.930 68 S HN 0.360 nan 8.310 nan 0.000 0.577 69 L N 1.802 123.037 121.223 0.020 0.000 2.439 69 L HA 0.188 4.528 4.340 0.000 0.000 0.269 69 L C 0.153 177.027 176.870 0.005 0.000 1.179 69 L CA -0.074 54.775 54.840 0.015 0.000 0.828 69 L CB 0.352 42.424 42.059 0.022 0.000 1.106 69 L HN 0.677 nan 8.230 nan 0.000 0.467 70 D N 2.535 122.935 120.400 -0.001 0.000 2.425 70 D HA -0.009 4.631 4.640 0.000 0.000 0.247 70 D C 1.266 177.555 176.300 -0.019 0.000 1.147 70 D CA 0.257 54.250 54.000 -0.011 0.000 0.879 70 D CB 0.667 41.461 40.800 -0.011 0.000 1.179 70 D HN 0.523 nan 8.370 nan 0.000 0.456 71 R N 2.821 123.300 120.500 -0.035 0.000 2.139 71 R HA -0.245 4.095 4.340 0.000 0.000 0.243 71 R C 1.688 177.947 176.300 -0.067 0.000 1.145 71 R CA 1.886 57.950 56.100 -0.060 0.000 0.976 71 R CB -0.032 30.214 30.300 -0.090 0.000 0.866 71 R HN 0.778 nan 8.270 nan 0.000 0.449 72 E N 0.446 120.616 120.200 -0.051 0.000 2.077 72 E HA -0.197 4.154 4.350 0.000 0.000 0.193 72 E C 1.506 178.088 176.600 -0.030 0.000 0.989 72 E CA 1.462 57.835 56.400 -0.046 0.000 0.800 72 E CB 0.169 29.848 29.700 -0.034 0.000 0.746 72 E HN 0.313 nan 8.360 nan 0.000 0.452 73 K N -0.183 120.208 120.400 -0.015 0.000 2.155 73 K HA -0.002 4.318 4.320 0.000 0.000 0.203 73 K C 2.024 178.634 176.600 0.017 0.000 1.052 73 K CA 0.813 57.101 56.287 0.001 0.000 0.948 73 K CB 0.056 32.559 32.500 0.005 0.000 0.728 73 K HN 0.125 nan 8.250 nan 0.000 0.448 74 A N 0.708 123.538 122.820 0.016 0.000 2.119 74 A HA -0.031 4.289 4.320 0.000 0.000 0.217 74 A C 1.773 179.390 177.584 0.055 0.000 1.153 74 A CA 0.912 52.984 52.037 0.058 0.000 0.692 74 A CB 0.013 19.048 19.000 0.058 0.000 0.799 74 A HN 0.087 nan 8.150 nan 0.000 0.458 75 L N -0.715 120.480 121.223 -0.047 0.000 2.537 75 L HA 0.067 4.407 4.340 0.000 0.000 0.224 75 L C 2.485 179.334 176.870 -0.036 0.000 1.065 75 L CA 1.384 56.148 54.840 -0.128 0.000 0.860 75 L CB -0.834 41.073 42.059 -0.253 0.000 1.086 75 L HN 0.714 nan 8.230 nan 0.000 0.482 76 M N -0.943 118.649 119.600 -0.013 0.000 2.146 76 M HA -0.253 4.227 4.480 0.000 0.000 0.256 76 M C 1.113 177.427 176.300 0.023 0.000 1.075 76 M CA 2.050 57.350 55.300 0.000 0.000 1.082 76 M CB -0.680 31.922 32.600 0.003 0.000 1.355 76 M HN 0.160 nan 8.290 nan 0.000 0.402 77 N N 1.431 120.161 118.700 0.050 0.000 2.467 77 N HA 0.194 4.934 4.740 0.000 0.000 0.184 77 N C 0.222 175.783 175.510 0.086 0.000 1.106 77 N CA 0.694 53.782 53.050 0.063 0.000 0.892 77 N CB 0.034 38.562 38.487 0.070 0.000 0.969 77 N HN 0.503 nan 8.380 nan 0.000 0.454 78 A N 2.045 124.929 122.820 0.107 0.000 2.492 78 A HA 0.234 4.554 4.320 0.000 0.000 0.254 78 A C -0.970 176.672 177.584 0.096 0.000 1.091 78 A CA -0.938 51.191 52.037 0.154 0.000 0.768 78 A CB 0.309 19.409 19.000 0.166 0.000 1.028 78 A HN 0.010 nan 8.150 nan 0.000 0.498 79 P HA -0.134 nan 4.420 nan 0.000 0.215 79 P C 0.326 177.662 177.300 0.059 0.000 1.157 79 P CA 1.498 64.638 63.100 0.067 0.000 0.874 79 P CB 0.317 32.055 31.700 0.064 0.000 0.790 80 E N -0.797 119.449 120.200 0.077 0.000 2.278 80 E HA 0.339 4.689 4.350 0.000 0.000 0.272 80 E C -0.744 175.893 176.600 0.061 0.000 0.890 80 E CA -0.959 55.476 56.400 0.058 0.000 0.770 80 E CB 1.379 31.112 29.700 0.055 0.000 1.212 80 E HN -0.072 nan 8.360 nan 0.000 0.415 81 R N 3.362 123.875 120.500 0.022 0.000 2.686 81 R HA 0.576 4.916 4.340 0.000 0.000 0.283 81 R C -1.494 174.811 176.300 0.009 0.000 0.978 81 R CA -0.972 55.120 56.100 -0.013 0.000 0.897 81 R CB 1.973 32.215 30.300 -0.098 0.000 1.192 81 R HN 0.355 nan 8.270 nan 0.000 0.457 82 K N 2.339 122.766 120.400 0.046 0.000 2.581 82 K HA 0.153 4.473 4.320 0.000 0.000 0.249 82 K C -1.024 175.672 176.600 0.160 0.000 0.966 82 K CA -0.420 55.916 56.287 0.082 0.000 0.811 82 K CB 1.134 33.683 32.500 0.080 0.000 1.223 82 K HN 0.827 nan 8.250 nan 0.000 0.438 83 D N 3.169 123.622 120.400 0.089 0.000 2.911 83 D HA -0.210 4.430 4.640 0.000 0.000 0.227 83 D C 0.578 176.846 176.300 -0.053 0.000 1.164 83 D CA 1.838 55.887 54.000 0.081 0.000 0.782 83 D CB -0.913 40.001 40.800 0.189 0.000 1.094 83 D HN 1.123 nan 8.370 nan 0.000 0.425 84 G N -1.177 107.541 108.800 -0.136 0.000 2.175 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 84 G C 0.085 174.711 174.900 -0.455 0.000 0.982 84 G CA 0.174 45.086 45.100 -0.312 0.000 0.641 84 G HN 0.368 nan 8.290 nan 0.000 0.527 85 F N 0.126 119.989 119.950 -0.146 0.000 2.458 85 F HA 0.763 5.290 4.527 0.000 0.000 0.330 85 F C 0.750 176.442 175.800 -0.179 0.000 1.082 85 F CA -1.348 56.587 58.000 -0.108 0.000 0.995 85 F CB 0.859 39.853 39.000 -0.011 0.000 1.170 85 F HN -0.033 nan 8.300 nan 0.000 0.478 86 F N 1.374 121.450 119.950 0.210 0.000 2.459 86 F HA 0.452 4.979 4.527 0.000 0.000 0.346 86 F C 0.113 175.981 175.800 0.113 0.000 1.128 86 F CA -0.423 57.650 58.000 0.121 0.000 1.268 86 F CB 0.482 39.532 39.000 0.083 0.000 1.161 86 F HN -0.045 nan 8.300 nan 0.000 0.583 87 V N 3.310 123.371 119.914 0.244 0.000 2.531 87 V HA 0.676 4.796 4.120 0.000 0.000 0.301 87 V C -0.573 175.582 176.094 0.103 0.000 1.034 87 V CA -0.807 61.575 62.300 0.136 0.000 0.865 87 V CB 1.676 33.549 31.823 0.084 0.000 0.995 87 V HN 0.654 nan 8.190 nan 0.000 0.424 88 V N 2.414 122.368 119.914 0.067 0.000 3.130 88 V HA 0.775 4.895 4.120 0.000 0.000 0.310 88 V C -2.554 173.553 176.094 0.021 0.000 1.158 88 V CA -2.225 60.101 62.300 0.044 0.000 1.029 88 V CB 1.606 33.452 31.823 0.038 0.000 1.057 88 V HN 0.721 nan 8.190 nan 0.000 0.436 89 P HA 0.137 nan 4.420 nan 0.000 0.265 89 P C 0.005 177.305 177.300 -0.000 0.000 1.187 89 P CA -0.161 62.943 63.100 0.005 0.000 0.766 89 P CB 0.494 32.197 31.700 0.004 0.000 0.820 90 R N 1.122 121.618 120.500 -0.007 0.000 2.740 90 R HA 0.119 4.459 4.340 0.000 0.000 0.263 90 R C -0.181 176.113 176.300 -0.010 0.000 0.997 90 R CA 0.169 56.261 56.100 -0.012 0.000 1.108 90 R CB 0.164 30.455 30.300 -0.016 0.000 0.969 90 R HN 0.444 nan 8.270 nan 0.000 0.431 91 V N 1.001 120.908 119.914 -0.012 0.000 2.604 91 V HA 0.538 4.658 4.120 0.000 0.000 0.305 91 V C 0.258 176.345 176.094 -0.011 0.000 1.043 91 V CA -0.955 61.339 62.300 -0.010 0.000 0.888 91 V CB 1.451 33.269 31.823 -0.009 0.000 0.995 91 V HN 0.815 nan 8.190 nan 0.000 0.429 92 V N 0.000 119.908 119.914 -0.010 0.000 2.409 92 V HA 0.000 4.120 4.120 0.000 0.000 0.244 92 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 92 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556