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 2e7s_1_T DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 32 E N 0.288 120.488 120.200 -0.001 0.000 2.318 32 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 32 E C 1.287 177.886 176.600 -0.001 0.000 0.998 32 E CA 0.550 56.949 56.400 -0.001 0.000 0.859 32 E CB 0.433 30.133 29.700 -0.000 0.000 0.812 32 E HN 0.475 nan 8.360 nan 0.000 0.492 33 E N 1.082 121.282 120.200 -0.001 0.000 2.150 33 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 33 E C 1.676 178.275 176.600 -0.001 0.000 0.985 33 E CA 0.785 57.185 56.400 -0.001 0.000 0.814 33 E CB 0.021 29.721 29.700 -0.001 0.000 0.752 33 E HN 0.410 nan 8.360 nan 0.000 0.466 34 Q N -0.144 119.655 119.800 -0.001 0.000 2.500 34 Q HA -0.026 4.314 4.340 -0.000 0.000 0.213 34 Q C 2.122 178.122 176.000 -0.001 0.000 0.974 34 Q CA 0.313 56.115 55.803 -0.001 0.000 0.918 34 Q CB 0.132 28.869 28.738 -0.002 0.000 0.980 34 Q HN 0.258 nan 8.270 nan 0.000 0.505 35 L N 0.182 121.404 121.223 -0.001 0.000 2.354 35 L HA 0.012 4.352 4.340 -0.000 0.000 0.212 35 L C 1.939 178.809 176.870 -0.001 0.000 1.091 35 L CA 0.503 55.343 54.840 -0.001 0.000 0.828 35 L CB 0.099 42.158 42.059 -0.001 0.000 0.973 35 L HN 0.220 nan 8.230 nan 0.000 0.461 36 N N 0.280 118.980 118.700 -0.001 0.000 2.402 36 N HA -0.158 4.582 4.740 -0.000 0.000 0.174 36 N C 1.677 177.187 175.510 -0.001 0.000 1.027 36 N CA 0.757 53.807 53.050 -0.001 0.000 0.891 36 N CB 0.330 38.817 38.487 -0.000 0.000 1.016 36 N HN 0.251 nan 8.380 nan 0.000 0.439 37 K N -0.036 120.363 120.400 -0.001 0.000 2.243 37 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 37 K C 1.688 178.287 176.600 -0.002 0.000 1.051 37 K CA 0.520 56.806 56.287 -0.002 0.000 0.970 37 K CB 0.207 32.706 32.500 -0.002 0.000 0.755 37 K HN -0.036 nan 8.250 nan 0.000 0.465 38 S N 0.922 116.621 115.700 -0.002 0.000 2.428 38 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 38 S C 1.509 176.107 174.600 -0.002 0.000 1.014 38 S CA 0.562 58.760 58.200 -0.003 0.000 0.957 38 S CB 0.039 63.238 63.200 -0.003 0.000 0.784 38 S HN 0.269 nan 8.310 nan 0.000 0.499 39 L N 0.878 122.100 121.223 -0.002 0.000 2.492 39 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 39 L C 2.243 179.112 176.870 -0.001 0.000 1.132 39 L CA 0.755 55.594 54.840 -0.001 0.000 0.850 39 L CB -0.051 42.007 42.059 -0.000 0.000 0.966 39 L HN 0.201 nan 8.230 nan 0.000 0.454 40 K N -0.985 119.414 120.400 -0.001 0.000 2.284 40 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 40 K C 1.562 178.161 176.600 -0.002 0.000 1.048 40 K CA 0.748 57.034 56.287 -0.001 0.000 0.987 40 K CB 0.368 32.867 32.500 -0.001 0.000 0.800 40 K HN 0.064 nan 8.250 nan 0.000 0.486 41 T N 0.698 115.250 114.554 -0.003 0.000 3.088 41 T HA 0.127 4.476 4.350 -0.000 0.000 0.259 41 T C 1.345 176.042 174.700 -0.005 0.000 1.122 41 T CA 0.603 62.700 62.100 -0.005 0.000 1.095 41 T CB 0.136 69.001 68.868 -0.005 0.000 0.930 41 T HN 0.180 nan 8.240 nan 0.000 0.508 42 I N -0.020 120.548 120.570 -0.004 0.000 4.323 42 I HA 0.288 4.458 4.170 -0.000 0.000 0.328 42 I C 2.395 178.511 176.117 -0.002 0.000 1.310 42 I CA 0.046 61.344 61.300 -0.003 0.000 1.186 42 I CB 0.079 38.078 38.000 -0.003 0.000 1.130 42 I HN 0.070 nan 8.210 nan 0.000 0.411 43 A N 0.354 123.174 122.820 -0.001 0.000 1.968 43 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 43 A C 2.330 179.914 177.584 0.000 0.000 1.169 43 A CA 1.590 53.627 52.037 0.000 0.000 0.638 43 A CB -0.416 18.584 19.000 0.000 0.000 0.812 43 A HN 0.304 nan 8.150 nan 0.000 0.446 44 S N -0.637 115.062 115.700 -0.002 0.000 2.481 44 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 44 S C 1.931 176.529 174.600 -0.004 0.000 0.996 44 S CA 1.316 59.514 58.200 -0.003 0.000 0.942 44 S CB -0.107 63.090 63.200 -0.005 0.000 0.768 44 S HN 0.660 nan 8.310 nan 0.000 0.520 45 Q N 1.639 121.437 119.800 -0.004 0.000 2.297 45 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 45 Q C 1.699 177.700 176.000 0.000 0.000 0.962 45 Q CA 1.283 57.083 55.803 -0.005 0.000 0.879 45 Q CB -0.026 28.709 28.738 -0.005 0.000 0.947 45 Q HN 0.482 nan 8.270 nan 0.000 0.462 46 K N -0.567 119.835 120.400 0.003 0.000 2.007 46 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 46 K C 1.656 178.262 176.600 0.011 0.000 1.047 46 K CA 1.019 57.311 56.287 0.008 0.000 0.937 46 K CB -0.208 32.297 32.500 0.008 0.000 0.718 46 K HN 0.117 nan 8.250 nan 0.000 0.438 47 A N 0.819 123.643 122.820 0.007 0.000 2.247 47 A HA 0.140 4.459 4.320 -0.000 0.000 0.205 47 A C 1.472 179.061 177.584 0.008 0.000 1.261 47 A CA 1.133 53.175 52.037 0.008 0.000 0.853 47 A CB -0.594 18.409 19.000 0.005 0.000 0.793 47 A HN 0.378 nan 8.150 nan 0.000 0.487 48 A N -1.655 121.170 122.820 0.009 0.000 2.664 48 A HA 0.453 4.773 4.320 -0.000 0.000 0.222 48 A C 1.330 178.923 177.584 0.015 0.000 1.320 48 A CA 0.205 52.244 52.037 0.004 0.000 1.029 48 A CB 0.264 19.255 19.000 -0.015 0.000 1.318 48 A HN 0.333 nan 8.150 nan 0.000 0.589 49 I N -0.854 119.732 120.570 0.027 0.000 2.947 49 I HA 0.007 4.176 4.170 -0.000 0.000 0.263 49 I C 2.227 178.385 176.117 0.068 0.000 1.130 49 I CA 0.923 62.251 61.300 0.047 0.000 1.448 49 I CB 0.082 38.100 38.000 0.031 0.000 1.222 49 I HN 0.501 nan 8.210 nan 0.000 0.453 50 E N 1.641 121.869 120.200 0.047 0.000 2.171 50 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 50 E C 1.701 178.333 176.600 0.054 0.000 0.997 50 E CA 1.347 57.773 56.400 0.043 0.000 0.810 50 E CB 0.127 29.844 29.700 0.028 0.000 0.738 50 E HN 0.406 nan 8.360 nan 0.000 0.467 51 N N -0.008 118.731 118.700 0.065 0.000 2.006 51 N HA -0.200 4.539 4.740 -0.000 0.000 0.196 51 N C 1.643 177.218 175.510 0.109 0.000 1.070 51 N CA 1.362 54.458 53.050 0.075 0.000 0.859 51 N CB -1.035 37.500 38.487 0.079 0.000 1.060 51 N HN 0.188 nan 8.380 nan 0.000 0.424 52 Y N 2.757 123.051 120.300 -0.010 0.000 1.930 52 Y HA -0.326 4.224 4.550 -0.000 0.000 0.241 52 Y C 2.509 178.409 175.900 0.001 0.000 1.104 52 Y CA 2.042 60.134 58.100 -0.014 0.000 1.060 52 Y CB -1.152 37.299 38.460 -0.015 0.000 0.932 52 Y HN 0.222 nan 8.280 nan 0.000 0.496 53 N N 0.126 118.894 118.700 0.114 0.000 2.157 53 N HA -0.381 4.359 4.740 -0.000 0.000 0.198 53 N C 1.912 177.404 175.510 -0.029 0.000 0.987 53 N CA 2.506 55.567 53.050 0.018 0.000 0.899 53 N CB -0.698 37.829 38.487 0.066 0.000 1.077 53 N HN 0.546 nan 8.380 nan 0.000 0.586 54 Q N 0.521 120.322 119.800 0.001 0.000 1.975 54 Q HA -0.074 4.266 4.340 -0.000 0.000 0.205 54 Q C 2.215 178.204 176.000 -0.019 0.000 0.990 54 Q CA 1.630 57.432 55.803 -0.002 0.000 0.845 54 Q CB -0.947 27.797 28.738 0.011 0.000 0.913 54 Q HN 0.475 nan 8.270 nan 0.000 0.420 55 L N 0.370 121.576 121.223 -0.029 0.000 2.261 55 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 55 L C 1.887 178.712 176.870 -0.074 0.000 1.114 55 L CA 1.787 56.603 54.840 -0.039 0.000 0.777 55 L CB -0.362 41.673 42.059 -0.040 0.000 0.910 55 L HN 0.155 nan 8.230 nan 0.000 0.440 56 K N -0.282 120.022 120.400 -0.159 0.000 2.186 56 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 56 K C 2.013 178.616 176.600 0.004 0.000 1.052 56 K CA 1.310 57.483 56.287 -0.190 0.000 0.965 56 K CB -0.072 32.150 32.500 -0.464 0.000 0.746 56 K HN 0.476 nan 8.250 nan 0.000 0.457 57 E N 0.507 120.697 120.200 -0.016 0.000 2.017 57 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 57 E C 0.996 177.603 176.600 0.012 0.000 0.997 57 E CA 1.711 58.112 56.400 0.001 0.000 0.804 57 E CB -0.095 29.603 29.700 -0.004 0.000 0.757 57 E HN 0.336 nan 8.360 nan 0.000 0.448 58 D N -0.294 120.118 120.400 0.021 0.000 2.218 58 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 58 D C 1.683 178.009 176.300 0.043 0.000 0.976 58 D CA 0.774 54.787 54.000 0.021 0.000 0.853 58 D CB -0.309 40.505 40.800 0.023 0.000 0.939 58 D HN 0.327 nan 8.370 nan 0.000 0.481 59 Y N 2.783 123.044 120.300 -0.066 0.000 2.109 59 Y HA -0.188 4.362 4.550 -0.000 0.000 0.285 59 Y C 1.870 177.738 175.900 -0.054 0.000 1.131 59 Y CA 1.490 59.550 58.100 -0.066 0.000 1.121 59 Y CB -0.560 37.840 38.460 -0.100 0.000 0.987 59 Y HN -0.138 nan 8.280 nan 0.000 0.495 60 N N -0.267 118.287 118.700 -0.244 0.000 2.247 60 N HA -0.184 4.556 4.740 -0.000 0.000 0.189 60 N C 1.660 177.021 175.510 -0.249 0.000 1.009 60 N CA 1.900 54.759 53.050 -0.320 0.000 0.872 60 N CB -0.657 37.762 38.487 -0.112 0.000 0.980 60 N HN 0.470 nan 8.380 nan 0.000 0.436 61 T N 1.920 116.379 114.554 -0.159 0.000 2.701 61 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 61 T C 2.220 176.842 174.700 -0.129 0.000 1.040 61 T CA 0.485 62.519 62.100 -0.110 0.000 1.147 61 T CB -0.235 68.596 68.868 -0.060 0.000 0.865 61 T HN 0.131 nan 8.240 nan 0.000 0.426 62 L N 0.742 121.879 121.223 -0.144 0.000 2.017 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 62 L C 2.750 179.518 176.870 -0.170 0.000 1.073 62 L CA 1.476 56.244 54.840 -0.121 0.000 0.745 62 L CB -0.479 41.533 42.059 -0.078 0.000 0.894 62 L HN 0.260 nan 8.230 nan 0.000 0.432 63 K N 0.579 120.789 120.400 -0.317 0.000 2.052 63 K HA -0.277 4.043 4.320 -0.000 0.000 0.215 63 K C 2.261 178.755 176.600 -0.177 0.000 1.053 63 K CA 2.341 58.438 56.287 -0.317 0.000 0.934 63 K CB -0.073 32.108 32.500 -0.531 0.000 0.717 63 K HN 0.376 nan 8.250 nan 0.000 0.450 64 R N 0.128 120.534 120.500 -0.157 0.000 2.062 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 64 R C 2.209 178.466 176.300 -0.072 0.000 1.128 64 R CA 1.670 57.711 56.100 -0.098 0.000 0.960 64 R CB -0.630 29.619 30.300 -0.085 0.000 0.855 64 R HN 0.314 nan 8.270 nan 0.000 0.432 65 E N 0.859 121.016 120.200 -0.071 0.000 2.265 65 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 65 E C 1.822 178.395 176.600 -0.044 0.000 0.996 65 E CA 0.697 57.068 56.400 -0.050 0.000 0.832 65 E CB 0.071 29.744 29.700 -0.044 0.000 0.756 65 E HN 0.323 nan 8.360 nan 0.000 0.491 66 L N 0.648 121.839 121.223 -0.055 0.000 2.023 66 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 66 L C 2.453 179.301 176.870 -0.036 0.000 1.073 66 L CA 2.197 57.011 54.840 -0.042 0.000 0.745 66 L CB -0.677 41.353 42.059 -0.048 0.000 0.900 66 L HN 0.193 nan 8.230 nan 0.000 0.435 67 S N -1.640 114.034 115.700 -0.043 0.000 2.419 67 S HA -0.237 4.232 4.470 -0.000 0.000 0.235 67 S C 1.772 176.355 174.600 -0.027 0.000 1.019 67 S CA 1.411 59.591 58.200 -0.034 0.000 0.982 67 S CB -0.890 62.286 63.200 -0.039 0.000 0.789 67 S HN 0.551 nan 8.310 nan 0.000 0.490 68 D N 1.336 121.718 120.400 -0.030 0.000 2.144 68 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 68 D C 2.306 178.595 176.300 -0.019 0.000 0.984 68 D CA 0.817 54.803 54.000 -0.024 0.000 0.834 68 D CB 0.034 40.818 40.800 -0.026 0.000 0.955 68 D HN 0.192 nan 8.370 nan 0.000 0.465 69 R N 0.780 121.269 120.500 -0.019 0.000 2.096 69 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 69 R C 1.441 177.734 176.300 -0.012 0.000 1.127 69 R CA 0.913 57.004 56.100 -0.015 0.000 0.968 69 R CB -0.769 29.522 30.300 -0.014 0.000 0.861 69 R HN 0.407 nan 8.270 nan 0.000 0.440 70 D N 1.217 121.609 120.400 -0.013 0.000 2.190 70 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 70 D C 1.240 177.535 176.300 -0.009 0.000 0.992 70 D CA 0.993 54.986 54.000 -0.010 0.000 0.854 70 D CB -0.182 40.611 40.800 -0.011 0.000 0.936 70 D HN 0.240 nan 8.370 nan 0.000 0.462 71 D N 1.354 121.748 120.400 -0.010 0.000 2.156 71 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 71 D C 1.946 178.241 176.300 -0.007 0.000 0.998 71 D CA 1.095 55.090 54.000 -0.009 0.000 0.842 71 D CB -0.192 40.602 40.800 -0.010 0.000 0.974 71 D HN 0.214 nan 8.370 nan 0.000 0.447 72 E N 0.719 120.915 120.200 -0.007 0.000 2.086 72 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 72 E C 2.566 179.163 176.600 -0.005 0.000 1.012 72 E CA 0.434 56.831 56.400 -0.006 0.000 0.812 72 E CB -0.883 28.813 29.700 -0.006 0.000 0.743 72 E HN 0.206 nan 8.360 nan 0.000 0.453 73 V N 1.838 121.749 119.914 -0.005 0.000 2.231 73 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 73 V C 2.383 178.475 176.094 -0.004 0.000 1.058 73 V CA 2.451 64.749 62.300 -0.004 0.000 1.022 73 V CB -0.559 31.262 31.823 -0.004 0.000 0.640 73 V HN 0.253 nan 8.190 nan 0.000 0.445 74 K N -0.720 119.678 120.400 -0.004 0.000 1.991 74 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 74 K C 2.444 179.042 176.600 -0.003 0.000 1.045 74 K CA 1.019 57.304 56.287 -0.004 0.000 0.937 74 K CB -0.315 32.182 32.500 -0.004 0.000 0.720 74 K HN 0.264 nan 8.250 nan 0.000 0.438 75 R N 1.334 121.831 120.500 -0.004 0.000 2.122 75 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 75 R C 2.450 178.748 176.300 -0.003 0.000 1.129 75 R CA 1.513 57.610 56.100 -0.004 0.000 0.925 75 R CB -1.435 28.862 30.300 -0.005 0.000 0.850 75 R HN 0.248 nan 8.270 nan 0.000 0.431 76 L N 0.385 121.606 121.223 -0.004 0.000 1.990 76 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 76 L C 2.801 179.669 176.870 -0.003 0.000 1.072 76 L CA 1.637 56.475 54.840 -0.003 0.000 0.755 76 L CB -0.504 41.553 42.059 -0.003 0.000 0.889 76 L HN 0.224 nan 8.230 nan 0.000 0.432 77 R N -0.169 120.329 120.500 -0.003 0.000 2.120 77 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 77 R C 2.198 178.497 176.300 -0.002 0.000 1.123 77 R CA 1.285 57.383 56.100 -0.002 0.000 0.975 77 R CB -0.231 30.068 30.300 -0.002 0.000 0.866 77 R HN 0.504 nan 8.270 nan 0.000 0.446 78 E N 0.530 120.729 120.200 -0.002 0.000 2.017 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 78 E C 1.620 178.219 176.600 -0.002 0.000 0.997 78 E CA 1.356 57.754 56.400 -0.002 0.000 0.804 78 E CB -0.056 29.642 29.700 -0.002 0.000 0.757 78 E HN 0.335 nan 8.360 nan 0.000 0.448 79 D N 0.823 121.222 120.400 -0.002 0.000 2.116 79 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 79 D C 2.100 178.399 176.300 -0.002 0.000 0.998 79 D CA 1.173 55.172 54.000 -0.002 0.000 0.836 79 D CB -0.347 40.452 40.800 -0.002 0.000 0.951 79 D HN 0.254 nan 8.370 nan 0.000 0.449 80 I N 1.441 122.010 120.570 -0.002 0.000 2.252 80 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 80 I C 2.706 178.822 176.117 -0.001 0.000 1.102 80 I CA 0.897 62.196 61.300 -0.002 0.000 1.385 80 I CB -0.350 37.649 38.000 -0.002 0.000 1.064 80 I HN -0.085 nan 8.210 nan 0.000 0.414 81 A N 1.148 123.968 122.820 -0.001 0.000 1.859 81 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 81 A C 2.407 179.990 177.584 -0.001 0.000 1.198 81 A CA 2.239 54.275 52.037 -0.001 0.000 0.629 81 A CB -0.684 18.315 19.000 -0.001 0.000 0.830 81 A HN 0.362 nan 8.150 nan 0.000 0.446 82 K N -0.237 120.162 120.400 -0.001 0.000 2.211 82 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 82 K C 1.847 178.446 176.600 -0.001 0.000 1.047 82 K CA 1.637 57.923 56.287 -0.001 0.000 0.935 82 K CB -0.164 32.336 32.500 -0.001 0.000 0.728 82 K HN 0.677 nan 8.250 nan 0.000 0.452 83 E N 0.114 120.313 120.200 -0.001 0.000 2.106 83 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 83 E C 1.795 178.395 176.600 -0.001 0.000 0.984 83 E CA 0.828 57.228 56.400 -0.001 0.000 0.806 83 E CB -0.023 29.677 29.700 -0.001 0.000 0.750 83 E HN 0.369 nan 8.360 nan 0.000 0.458 84 N N 1.197 119.897 118.700 -0.001 0.000 2.039 84 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 84 N C 1.731 177.241 175.510 -0.001 0.000 1.044 84 N CA 1.199 54.248 53.050 -0.001 0.000 0.847 84 N CB -0.225 38.261 38.487 -0.001 0.000 1.030 84 N HN 0.286 nan 8.380 nan 0.000 0.422 85 E N 1.154 121.354 120.200 -0.001 0.000 2.023 85 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 85 E C 2.311 178.911 176.600 -0.000 0.000 1.003 85 E CA 0.890 57.290 56.400 -0.000 0.000 0.809 85 E CB -0.308 29.392 29.700 -0.000 0.000 0.755 85 E HN 0.251 nan 8.360 nan 0.000 0.449 86 L N 0.674 121.896 121.223 -0.000 0.000 1.978 86 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 86 L C 2.679 179.549 176.870 -0.000 0.000 1.075 86 L CA 1.281 56.120 54.840 -0.000 0.000 0.767 86 L CB -0.598 41.461 42.059 -0.001 0.000 0.890 86 L HN 0.102 nan 8.230 nan 0.000 0.434 87 R N -0.436 120.064 120.500 -0.001 0.000 2.096 87 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 87 R C 2.249 178.549 176.300 -0.001 0.000 1.127 87 R CA 1.696 57.796 56.100 -0.001 0.000 0.968 87 R CB -1.306 28.993 30.300 -0.001 0.000 0.861 87 R HN 0.405 nan 8.270 nan 0.000 0.440 88 T N 1.443 115.996 114.554 -0.000 0.000 2.701 88 T HA -0.063 4.286 4.350 -0.000 0.000 0.263 88 T C 1.802 176.502 174.700 -0.000 0.000 1.040 88 T CA 1.205 63.305 62.100 -0.000 0.000 1.147 88 T CB 0.001 68.869 68.868 -0.000 0.000 0.865 88 T HN 0.273 nan 8.240 nan 0.000 0.426 89 K N 1.144 121.544 120.400 -0.000 0.000 2.097 89 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 89 K C 2.623 179.223 176.600 0.000 0.000 1.049 89 K CA 1.081 57.368 56.287 0.000 0.000 0.933 89 K CB -0.243 32.257 32.500 0.000 0.000 0.717 89 K HN 0.270 nan 8.250 nan 0.000 0.442 90 A N 1.737 124.557 122.820 -0.000 0.000 1.902 90 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 90 A C 1.880 179.464 177.584 -0.000 0.000 1.181 90 A CA 1.418 53.455 52.037 -0.000 0.000 0.623 90 A CB -0.321 18.678 19.000 -0.000 0.000 0.818 90 A HN 0.282 nan 8.150 nan 0.000 0.443 91 E N -0.252 119.948 120.200 -0.000 0.000 2.150 91 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 91 E C 1.759 178.359 176.600 0.000 0.000 0.985 91 E CA 1.256 57.655 56.400 -0.000 0.000 0.814 91 E CB -0.146 29.554 29.700 -0.000 0.000 0.752 91 E HN 0.751 nan 8.360 nan 0.000 0.466 92 E N 0.461 120.661 120.200 0.000 0.000 2.427 92 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 92 E C 1.439 178.040 176.600 0.001 0.000 1.028 92 E CA 0.481 56.881 56.400 0.001 0.000 0.864 92 E CB 0.150 29.851 29.700 0.001 0.000 0.813 92 E HN 0.292 nan 8.360 nan 0.000 0.514 93 E N 0.253 120.453 120.200 0.001 0.000 2.276 93 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 93 E C 1.863 178.463 176.600 0.001 0.000 0.983 93 E CA 0.463 56.864 56.400 0.001 0.000 0.861 93 E CB 0.264 29.964 29.700 0.001 0.000 0.817 93 E HN 0.178 nan 8.360 nan 0.000 0.485 94 A N 1.511 124.331 122.820 0.001 0.000 1.975 94 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 94 A C 1.950 179.535 177.584 0.001 0.000 1.170 94 A CA 1.051 53.089 52.037 0.000 0.000 0.656 94 A CB -0.168 18.832 19.000 -0.000 0.000 0.821 94 A HN 0.149 nan 8.150 nan 0.000 0.449 95 D N 0.235 120.636 120.400 0.001 0.000 2.265 95 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 95 D C 1.652 177.953 176.300 0.002 0.000 0.977 95 D CA 1.195 55.196 54.000 0.001 0.000 0.871 95 D CB 0.021 40.821 40.800 0.001 0.000 0.925 95 D HN 0.530 nan 8.370 nan 0.000 0.485 96 K N -0.068 120.333 120.400 0.002 0.000 1.991 96 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 96 K C 2.479 179.081 176.600 0.003 0.000 1.045 96 K CA 0.520 56.808 56.287 0.003 0.000 0.937 96 K CB -0.113 32.388 32.500 0.002 0.000 0.720 96 K HN 0.127 nan 8.250 nan 0.000 0.438 97 L N 1.798 123.022 121.223 0.002 0.000 1.944 97 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 97 L C 2.133 179.005 176.870 0.003 0.000 1.075 97 L CA 1.358 56.200 54.840 0.003 0.000 0.767 97 L CB -0.886 41.174 42.059 0.002 0.000 0.890 97 L HN 0.289 nan 8.230 nan 0.000 0.434 98 N N -0.022 118.679 118.700 0.002 0.000 2.096 98 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 98 N C 1.746 177.258 175.510 0.003 0.000 1.017 98 N CA 1.429 54.480 53.050 0.001 0.000 0.870 98 N CB -0.363 38.124 38.487 -0.000 0.000 1.024 98 N HN 0.310 nan 8.380 nan 0.000 0.434 99 K N 1.030 121.432 120.400 0.004 0.000 2.057 99 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 99 K C 2.012 178.617 176.600 0.008 0.000 1.050 99 K CA 0.818 57.108 56.287 0.006 0.000 0.935 99 K CB -0.313 32.190 32.500 0.005 0.000 0.715 99 K HN 0.210 nan 8.250 nan 0.000 0.439 100 E N 0.900 121.104 120.200 0.007 0.000 2.107 100 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 100 E C 1.906 178.512 176.600 0.010 0.000 0.982 100 E CA 0.706 57.111 56.400 0.008 0.000 0.809 100 E CB -0.151 29.553 29.700 0.007 0.000 0.756 100 E HN -0.070 nan 8.360 nan 0.000 0.459 101 V N 1.406 121.325 119.914 0.008 0.000 2.282 101 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 101 V C 2.489 178.590 176.094 0.012 0.000 1.057 101 V CA 2.405 64.710 62.300 0.008 0.000 1.032 101 V CB -0.653 31.172 31.823 0.005 0.000 0.645 101 V HN 0.464 nan 8.190 nan 0.000 0.447 102 E N 0.030 120.236 120.200 0.011 0.000 2.051 102 E HA -0.318 4.032 4.350 -0.000 0.000 0.192 102 E C 1.882 178.496 176.600 0.025 0.000 0.991 102 E CA 1.856 58.266 56.400 0.016 0.000 0.799 102 E CB -0.236 29.473 29.700 0.014 0.000 0.748 102 E HN 0.649 nan 8.360 nan 0.000 0.449 103 D N -0.179 120.233 120.400 0.021 0.000 2.265 103 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 103 D C 1.857 178.173 176.300 0.026 0.000 0.977 103 D CA 0.883 54.897 54.000 0.023 0.000 0.871 103 D CB 0.108 40.917 40.800 0.016 0.000 0.925 103 D HN 0.237 nan 8.370 nan 0.000 0.485 104 L N -0.918 120.320 121.223 0.025 0.000 2.221 104 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 104 L C 2.324 179.218 176.870 0.040 0.000 1.074 104 L CA 0.750 55.606 54.840 0.028 0.000 0.795 104 L CB -0.651 41.420 42.059 0.021 0.000 0.960 104 L HN 0.001 nan 8.230 nan 0.000 0.458 105 T N 0.694 115.272 114.554 0.039 0.000 2.569 105 T HA -0.221 4.129 4.350 -0.000 0.000 0.263 105 T C 2.052 176.808 174.700 0.094 0.000 1.074 105 T CA 1.614 63.744 62.100 0.051 0.000 1.176 105 T CB -0.424 68.460 68.868 0.026 0.000 0.863 105 T HN 0.388 nan 8.240 nan 0.000 0.410 106 A N 2.150 125.025 122.820 0.091 0.000 1.892 106 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 106 A C 2.634 180.293 177.584 0.126 0.000 1.188 106 A CA 2.975 55.095 52.037 0.139 0.000 0.631 106 A CB -1.309 17.748 19.000 0.096 0.000 0.822 106 A HN 0.660 nan 8.150 nan 0.000 0.447 107 S N 0.022 115.766 115.700 0.073 0.000 2.374 107 S HA -0.188 4.281 4.470 -0.000 0.000 0.227 107 S C 1.901 176.529 174.600 0.046 0.000 1.037 107 S CA 1.668 59.894 58.200 0.044 0.000 1.024 107 S CB -0.864 62.354 63.200 0.030 0.000 0.861 107 S HN 0.455 nan 8.310 nan 0.000 0.456 108 L N -0.159 121.106 121.223 0.071 0.000 1.948 108 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 108 L C 2.512 179.443 176.870 0.102 0.000 1.074 108 L CA 1.924 56.809 54.840 0.075 0.000 0.753 108 L CB -0.826 41.284 42.059 0.085 0.000 0.888 108 L HN 0.330 nan 8.230 nan 0.000 0.432 109 F N 1.085 121.037 119.950 0.003 0.000 2.271 109 F HA -0.294 4.233 4.527 -0.000 0.000 0.302 109 F C 1.952 177.754 175.800 0.003 0.000 1.063 109 F CA 1.970 59.971 58.000 0.003 0.000 1.362 109 F CB -0.333 38.668 39.000 0.003 0.000 1.060 109 F HN 0.196 nan 8.300 nan 0.000 0.521 110 D N -0.359 119.969 120.400 -0.120 0.000 2.197 110 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 110 D C 2.155 178.366 176.300 -0.148 0.000 0.963 110 D CA 1.070 54.950 54.000 -0.200 0.000 0.864 110 D CB -0.270 40.486 40.800 -0.073 0.000 1.009 110 D HN 0.448 nan 8.370 nan 0.000 0.479 111 E N -0.212 119.945 120.200 -0.072 0.000 2.267 111 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 111 E C 1.515 178.074 176.600 -0.067 0.000 0.998 111 E CA 0.848 57.216 56.400 -0.053 0.000 0.830 111 E CB -0.131 29.556 29.700 -0.021 0.000 0.751 111 E HN 0.295 nan 8.360 nan 0.000 0.491 112 A N 1.402 124.166 122.820 -0.093 0.000 2.248 112 A HA -0.160 4.159 4.320 -0.000 0.000 0.210 112 A C 1.687 179.195 177.584 -0.127 0.000 1.174 112 A CA 1.014 52.997 52.037 -0.090 0.000 0.750 112 A CB -0.615 18.334 19.000 -0.085 0.000 0.780 112 A HN 0.523 nan 8.150 nan 0.000 0.478 113 N N 0.819 119.429 118.700 -0.151 0.000 2.132 113 N HA -0.176 4.564 4.740 -0.000 0.000 0.187 113 N C 1.485 176.946 175.510 -0.081 0.000 1.038 113 N CA 1.766 54.733 53.050 -0.139 0.000 0.846 113 N CB -0.788 37.612 38.487 -0.145 0.000 1.012 113 N HN 0.412 nan 8.380 nan 0.000 0.429 114 N N 0.746 119.408 118.700 -0.063 0.000 2.051 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 114 N C 2.103 177.595 175.510 -0.029 0.000 1.049 114 N CA 1.271 54.297 53.050 -0.041 0.000 0.845 114 N CB -0.352 38.116 38.487 -0.033 0.000 1.031 114 N HN 0.206 nan 8.380 nan 0.000 0.425 115 L N -0.114 121.093 121.223 -0.026 0.000 2.021 115 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 115 L C 2.214 179.079 176.870 -0.009 0.000 1.074 115 L CA 1.152 55.983 54.840 -0.014 0.000 0.760 115 L CB -0.573 41.480 42.059 -0.011 0.000 0.889 115 L HN 0.149 nan 8.230 nan 0.000 0.433 116 V N -0.475 119.429 119.914 -0.017 0.000 2.548 116 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 116 V C 2.605 178.701 176.094 0.003 0.000 1.055 116 V CA 1.580 63.877 62.300 -0.006 0.000 1.065 116 V CB -0.656 31.158 31.823 -0.015 0.000 0.681 116 V HN 0.468 nan 8.190 nan 0.000 0.462 117 A N -0.172 122.642 122.820 -0.011 0.000 1.872 117 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 117 A C 2.181 179.769 177.584 0.008 0.000 1.187 117 A CA 1.633 53.666 52.037 -0.006 0.000 0.614 117 A CB -0.633 18.351 19.000 -0.028 0.000 0.826 117 A HN 0.541 nan 8.150 nan 0.000 0.442 118 D N 0.448 120.848 120.400 0.001 0.000 2.108 118 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 118 D C 2.153 178.469 176.300 0.028 0.000 0.995 118 D CA 1.998 56.002 54.000 0.007 0.000 0.834 118 D CB -0.337 40.463 40.800 0.000 0.000 0.967 118 D HN 0.289 nan 8.370 nan 0.000 0.446 119 A N 1.948 124.784 122.820 0.026 0.000 1.863 119 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 119 A C 1.616 179.239 177.584 0.064 0.000 1.233 119 A CA 1.685 53.743 52.037 0.035 0.000 0.655 119 A CB -0.910 18.105 19.000 0.025 0.000 0.839 119 A HN 0.393 nan 8.150 nan 0.000 0.454 123 K N 0.341 120.790 120.400 0.082 0.000 2.137 123 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 123 K C 1.534 178.159 176.600 0.043 0.000 1.052 123 K CA 0.784 57.096 56.287 0.042 0.000 0.961 123 K CB 0.102 32.611 32.500 0.014 0.000 0.741 123 K HN 0.016 nan 8.250 nan 0.000 0.452 124 Y N 0.786 121.083 120.300 -0.004 0.000 2.274 124 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 124 Y C 2.185 178.084 175.900 -0.003 0.000 1.145 124 Y CA 1.376 59.474 58.100 -0.003 0.000 1.203 124 Y CB -0.120 38.338 38.460 -0.004 0.000 0.984 124 Y HN 0.213 nan 8.280 nan 0.000 0.533 125 A N 0.331 123.241 122.820 0.149 0.000 1.841 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 125 A C 2.158 179.771 177.584 0.047 0.000 1.195 125 A CA 1.814 53.901 52.037 0.084 0.000 0.611 125 A CB -1.095 17.940 19.000 0.058 0.000 0.835 125 A HN 0.434 nan 8.150 nan 0.000 0.443 126 I N 0.254 120.843 120.570 0.030 0.000 2.399 126 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 126 I C 2.285 178.401 176.117 -0.001 0.000 1.146 126 I CA 1.583 62.889 61.300 0.010 0.000 1.412 126 I CB -0.696 37.305 38.000 0.002 0.000 1.076 126 I HN 0.493 nan 8.210 nan 0.000 0.432 127 E N 1.303 121.498 120.200 -0.009 0.000 2.070 127 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 127 E C 2.134 178.730 176.600 -0.006 0.000 1.004 127 E CA 1.538 57.922 56.400 -0.027 0.000 0.805 127 E CB -0.228 29.441 29.700 -0.052 0.000 0.744 127 E HN 0.575 nan 8.360 nan 0.000 0.451 128 I N 0.790 121.368 120.570 0.014 0.000 2.928 128 I HA -0.124 4.046 4.170 -0.000 0.000 0.266 128 I C 2.363 178.487 176.117 0.011 0.000 1.234 128 I CA 0.273 61.583 61.300 0.016 0.000 1.483 128 I CB -0.071 37.946 38.000 0.029 0.000 1.097 128 I HN 0.107 nan 8.210 nan 0.000 0.455 129 L N 1.117 122.346 121.223 0.009 0.000 2.044 129 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 129 L C 1.873 178.745 176.870 0.002 0.000 1.075 129 L CA 1.501 56.345 54.840 0.007 0.000 0.747 129 L CB -0.195 41.868 42.059 0.007 0.000 0.903 129 L HN 0.328 nan 8.230 nan 0.000 0.435 130 N N -0.049 118.650 118.700 -0.001 0.000 2.461 130 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 130 N C 1.285 176.793 175.510 -0.004 0.000 1.134 130 N CA 0.371 53.419 53.050 -0.003 0.000 0.878 130 N CB 0.203 38.686 38.487 -0.007 0.000 0.972 130 N HN 0.398 nan 8.380 nan 0.000 0.456 131 K N 0.778 121.176 120.400 -0.002 0.000 2.217 131 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 131 K C 1.864 178.464 176.600 -0.000 0.000 1.051 131 K CA 0.642 56.927 56.287 -0.002 0.000 0.952 131 K CB 0.197 32.697 32.500 0.001 0.000 0.736 131 K HN 0.152 nan 8.250 nan 0.000 0.453 132 R N 0.472 120.973 120.500 0.001 0.000 2.073 132 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 132 R C 2.281 178.581 176.300 -0.000 0.000 1.120 132 R CA 0.709 56.810 56.100 0.001 0.000 0.967 132 R CB -0.447 29.855 30.300 0.002 0.000 0.862 132 R HN 0.066 nan 8.270 nan 0.000 0.436 133 L N 1.095 122.317 121.223 -0.001 0.000 2.021 133 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 133 L C 1.832 178.700 176.870 -0.002 0.000 1.074 133 L CA 2.067 56.906 54.840 -0.001 0.000 0.760 133 L CB -0.809 41.249 42.059 -0.002 0.000 0.889 133 L HN 0.107 nan 8.230 nan 0.000 0.433 134 T N -0.784 113.768 114.554 -0.003 0.000 2.812 134 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 134 T C 1.683 176.381 174.700 -0.002 0.000 1.042 134 T CA 1.632 63.730 62.100 -0.003 0.000 1.140 134 T CB -0.156 68.709 68.868 -0.004 0.000 0.870 134 T HN 0.496 nan 8.240 nan 0.000 0.445 135 E N 0.975 121.174 120.200 -0.002 0.000 2.122 135 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 135 E C 2.418 179.017 176.600 -0.000 0.000 0.977 135 E CA 0.625 57.025 56.400 -0.001 0.000 0.820 135 E CB -0.015 29.685 29.700 -0.000 0.000 0.770 135 E HN 0.549 nan 8.360 nan 0.000 0.462 136 Q N 0.123 119.923 119.800 -0.000 0.000 2.269 136 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 136 Q C 2.154 178.154 176.000 -0.000 0.000 0.946 136 Q CA 0.630 56.433 55.803 -0.000 0.000 0.877 136 Q CB 0.316 29.054 28.738 0.000 0.000 0.963 136 Q HN 0.256 nan 8.270 nan 0.000 0.472 137 L N -0.061 121.162 121.223 -0.001 0.000 2.116 137 L HA 0.026 4.366 4.340 -0.000 0.000 0.200 137 L C 2.295 179.164 176.870 -0.001 0.000 1.084 137 L CA 0.820 55.660 54.840 -0.001 0.000 0.766 137 L CB -0.534 41.524 42.059 -0.001 0.000 0.930 137 L HN 0.139 nan 8.230 nan 0.000 0.453 138 R N 0.431 120.930 120.500 -0.001 0.000 2.159 138 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 138 R C 1.924 178.224 176.300 -0.001 0.000 1.131 138 R CA 1.183 57.282 56.100 -0.001 0.000 0.982 138 R CB -0.111 30.188 30.300 -0.002 0.000 0.868 138 R HN 0.499 nan 8.270 nan 0.000 0.453 139 E N 0.152 120.351 120.200 -0.001 0.000 2.250 139 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 139 E C 1.648 178.248 176.600 -0.000 0.000 0.986 139 E CA 0.357 56.756 56.400 -0.001 0.000 0.849 139 E CB 0.213 29.913 29.700 -0.000 0.000 0.797 139 E HN 0.173 nan 8.360 nan 0.000 0.482 140 K N 0.797 121.197 120.400 -0.000 0.000 2.217 140 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 140 K C 0.290 176.890 176.600 -0.000 0.000 1.051 140 K CA 0.739 57.026 56.287 -0.000 0.000 0.952 140 K CB 0.310 32.809 32.500 -0.000 0.000 0.736 140 K HN 0.060 nan 8.250 nan 0.000 0.453 144 L N 0.000 121.223 121.223 -0.000 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 144 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502