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 2pg4_1_B DATA FIRST_RESID 3 DATA SEQUENCE DETLRLQFGH LIRILPTLLE FEKKGYEPSL AEIVKASGVS EKTFFXGLKD DATA SEQUENCE RLIRAGLVKE ETLSYRVKTL KLTEKGRRLA ECLEKCRDVL G 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.011 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.808 40.800 0.013 0.000 0.688 4 E N -0.342 119.865 120.200 0.011 0.000 2.216 4 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 4 E C 1.155 177.767 176.600 0.020 0.000 0.988 4 E CA 1.743 58.151 56.400 0.013 0.000 0.834 4 E CB -0.210 29.496 29.700 0.009 0.000 0.772 4 E HN 0.449 nan 8.360 nan 0.000 0.479 5 T N 0.998 115.566 114.554 0.023 0.000 2.699 5 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 5 T C 1.441 176.164 174.700 0.038 0.000 1.036 5 T CA 1.352 63.472 62.100 0.033 0.000 1.147 5 T CB -0.242 68.646 68.868 0.033 0.000 0.862 5 T HN 0.104 nan 8.240 nan 0.000 0.446 6 L N 0.632 121.871 121.223 0.028 0.000 2.201 6 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 6 L C 2.427 179.311 176.870 0.023 0.000 1.105 6 L CA 1.430 56.283 54.840 0.023 0.000 0.775 6 L CB -0.635 41.431 42.059 0.011 0.000 0.913 6 L HN 0.147 nan 8.230 nan 0.000 0.440 7 R N -1.139 119.375 120.500 0.024 0.000 2.307 7 R HA 0.103 4.442 4.340 -0.000 0.000 0.199 7 R C 0.308 176.629 176.300 0.034 0.000 1.000 7 R CA -0.070 56.044 56.100 0.023 0.000 1.023 7 R CB -0.081 30.231 30.300 0.019 0.000 0.908 7 R HN 0.246 nan 8.270 nan 0.000 0.473 8 L N 1.151 122.402 121.223 0.048 0.000 2.436 8 L HA 0.098 4.438 4.340 -0.000 0.000 0.265 8 L C 0.745 177.652 176.870 0.062 0.000 1.168 8 L CA -0.152 54.729 54.840 0.068 0.000 0.815 8 L CB 0.420 42.528 42.059 0.082 0.000 1.109 8 L HN 0.088 nan 8.230 nan 0.000 0.462 9 Q N 0.746 120.567 119.800 0.035 0.000 2.314 9 Q HA -0.012 4.328 4.340 -0.000 0.000 0.258 9 Q C 0.514 176.539 176.000 0.043 0.000 0.954 9 Q CA -0.180 55.599 55.803 -0.041 0.000 0.890 9 Q CB 0.814 29.358 28.738 -0.324 0.000 1.210 9 Q HN 0.546 nan 8.270 nan 0.000 0.410 10 F N 3.879 123.782 119.950 -0.078 0.000 2.126 10 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 10 F C 1.720 177.498 175.800 -0.036 0.000 1.096 10 F CA 2.169 60.144 58.000 -0.042 0.000 1.255 10 F CB -0.514 38.464 39.000 -0.036 0.000 0.997 10 F HN 0.771 nan 8.300 nan 0.000 0.479 11 G N -1.194 107.548 108.800 -0.098 0.000 2.440 11 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 11 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 11 G C 1.495 176.358 174.900 -0.062 0.000 1.154 11 G CA 1.184 46.188 45.100 -0.160 0.000 0.767 11 G HN 0.570 nan 8.290 nan 0.000 0.552 12 H N -0.310 118.735 119.070 -0.041 0.000 2.387 12 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 12 H C 2.623 177.928 175.328 -0.038 0.000 1.090 12 H CA 0.507 56.543 56.048 -0.020 0.000 1.332 12 H CB 0.048 29.817 29.762 0.011 0.000 1.386 12 H HN 0.224 nan 8.280 nan 0.000 0.516 13 L N 0.277 121.535 121.223 0.058 0.000 2.027 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 13 L C 2.454 179.272 176.870 -0.085 0.000 1.074 13 L CA 0.858 55.699 54.840 0.001 0.000 0.745 13 L CB -0.138 41.934 42.059 0.021 0.000 0.898 13 L HN 0.356 nan 8.230 nan 0.000 0.433 14 I N -0.530 119.901 120.570 -0.233 0.000 2.493 14 I HA -0.263 3.906 4.170 -0.000 0.000 0.254 14 I C 2.567 178.592 176.117 -0.153 0.000 1.160 14 I CA 1.063 62.186 61.300 -0.296 0.000 1.445 14 I CB 0.016 37.658 38.000 -0.598 0.000 1.086 14 I HN 0.273 nan 8.210 nan 0.000 0.433 15 R N 0.024 120.469 120.500 -0.092 0.000 2.075 15 R HA 0.011 4.351 4.340 -0.000 0.000 0.220 15 R C 2.184 178.471 176.300 -0.022 0.000 1.118 15 R CA 0.932 57.003 56.100 -0.047 0.000 0.986 15 R CB 0.046 30.340 30.300 -0.010 0.000 0.884 15 R HN 0.210 nan 8.270 nan 0.000 0.439 16 I N 1.065 121.641 120.570 0.010 0.000 2.193 16 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 16 I C 2.334 178.474 176.117 0.038 0.000 1.084 16 I CA 1.460 62.784 61.300 0.040 0.000 1.365 16 I CB -0.797 37.253 38.000 0.084 0.000 1.064 16 I HN 0.193 nan 8.210 nan 0.000 0.410 17 L N 0.493 121.729 121.223 0.023 0.000 2.044 17 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 17 L C -0.106 176.771 176.870 0.012 0.000 1.075 17 L CA 1.431 56.287 54.840 0.027 0.000 0.747 17 L CB -2.183 39.889 42.059 0.023 0.000 0.903 17 L HN 0.141 nan 8.230 nan 0.000 0.435 18 P HA -0.145 nan 4.420 nan 0.000 0.216 18 P C 1.648 178.915 177.300 -0.055 0.000 1.150 18 P CA 1.472 64.551 63.100 -0.036 0.000 0.843 18 P CB -0.023 31.642 31.700 -0.057 0.000 0.787 19 T N -0.563 113.958 114.554 -0.054 0.000 2.708 19 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 19 T C 1.698 176.384 174.700 -0.023 0.000 1.037 19 T CA 1.083 63.120 62.100 -0.105 0.000 1.146 19 T CB -0.873 67.968 68.868 -0.045 0.000 0.865 19 T HN 0.047 nan 8.240 nan 0.000 0.435 20 L N 0.348 121.642 121.223 0.118 0.000 2.017 20 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 20 L C 2.470 179.438 176.870 0.162 0.000 1.073 20 L CA 0.898 55.872 54.840 0.222 0.000 0.745 20 L CB -0.601 41.549 42.059 0.152 0.000 0.894 20 L HN 0.228 nan 8.230 nan 0.000 0.432 21 L N 0.148 121.415 121.223 0.073 0.000 2.012 21 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 21 L C 2.399 179.288 176.870 0.031 0.000 1.073 21 L CA 1.844 56.712 54.840 0.048 0.000 0.748 21 L CB -0.355 41.715 42.059 0.018 0.000 0.891 21 L HN 0.204 nan 8.230 nan 0.000 0.431 22 E N -1.227 118.951 120.200 -0.036 0.000 2.106 22 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 22 E C 2.045 178.610 176.600 -0.059 0.000 0.984 22 E CA 1.359 57.702 56.400 -0.096 0.000 0.806 22 E CB -0.251 29.323 29.700 -0.211 0.000 0.750 22 E HN 0.432 nan 8.360 nan 0.000 0.458 23 F N 1.436 121.407 119.950 0.035 0.000 2.126 23 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 23 F C 2.409 178.268 175.800 0.098 0.000 1.096 23 F CA 1.496 59.551 58.000 0.091 0.000 1.255 23 F CB -0.395 38.691 39.000 0.143 0.000 0.997 23 F HN 0.048 nan 8.300 nan 0.000 0.479 24 E N 0.426 120.780 120.200 0.257 0.000 2.072 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 24 E C 2.087 178.753 176.600 0.109 0.000 0.985 24 E CA 1.178 57.671 56.400 0.155 0.000 0.801 24 E CB -0.034 29.733 29.700 0.111 0.000 0.750 24 E HN 0.349 nan 8.360 nan 0.000 0.452 25 K N 0.293 120.743 120.400 0.084 0.000 2.147 25 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 25 K C 1.983 178.620 176.600 0.062 0.000 1.049 25 K CA 1.152 57.471 56.287 0.054 0.000 0.936 25 K CB 0.040 32.556 32.500 0.026 0.000 0.722 25 K HN 0.029 nan 8.250 nan 0.000 0.446 26 K N -0.468 119.985 120.400 0.089 0.000 2.459 26 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 26 K C 0.812 177.499 176.600 0.144 0.000 1.030 26 K CA 0.608 56.957 56.287 0.103 0.000 1.026 26 K CB 0.520 33.086 32.500 0.110 0.000 0.809 26 K HN 0.360 nan 8.250 nan 0.000 0.504 27 G N 1.539 110.428 108.800 0.148 0.000 2.143 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 27 G C -0.365 174.630 174.900 0.158 0.000 0.991 27 G CA 0.113 45.287 45.100 0.124 0.000 0.689 27 G HN 0.400 nan 8.290 nan 0.000 0.522 28 Y N 1.099 121.451 120.300 0.087 0.000 2.334 28 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 28 Y C 0.326 176.205 175.900 -0.035 0.000 1.130 28 Y CA -0.818 57.316 58.100 0.057 0.000 1.163 28 Y CB 1.120 39.682 38.460 0.171 0.000 1.207 28 Y HN 0.189 nan 8.280 nan 0.000 0.471 29 E N 8.130 127.930 120.200 -0.666 0.000 2.183 29 E HA 0.248 4.598 4.350 -0.000 0.000 0.250 29 E C -2.607 173.580 176.600 -0.689 0.000 0.901 29 E CA -2.062 54.041 56.400 -0.495 0.000 0.741 29 E CB 0.966 30.465 29.700 -0.336 0.000 1.182 29 E HN 0.427 nan 8.360 nan 0.000 0.425 30 P HA 0.040 nan 4.420 nan 0.000 0.282 30 P C -0.009 177.107 177.300 -0.307 0.000 1.249 30 P CA -0.403 62.378 63.100 -0.533 0.000 0.806 30 P CB 1.271 32.426 31.700 -0.908 0.000 0.984 31 S N 1.955 117.529 115.700 -0.209 0.000 2.617 31 S HA 0.129 4.599 4.470 -0.000 0.000 0.259 31 S C 1.598 176.143 174.600 -0.092 0.000 1.301 31 S CA -0.514 57.614 58.200 -0.120 0.000 0.984 31 S CB -0.201 62.948 63.200 -0.085 0.000 0.954 31 S HN 0.369 nan 8.310 nan 0.000 0.572 32 L N 0.768 121.984 121.223 -0.011 0.000 2.046 32 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 32 L C 3.094 179.881 176.870 -0.138 0.000 1.077 32 L CA 1.516 56.350 54.840 -0.010 0.000 0.747 32 L CB -1.199 41.018 42.059 0.265 0.000 0.896 32 L HN 0.929 nan 8.230 nan 0.000 0.432 33 A N 0.045 122.851 122.820 -0.023 0.000 1.940 33 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 33 A C 2.170 179.710 177.584 -0.073 0.000 1.176 33 A CA 1.798 53.814 52.037 -0.034 0.000 0.631 33 A CB -0.437 18.569 19.000 0.010 0.000 0.814 33 A HN 0.476 nan 8.150 nan 0.000 0.446 34 E N -0.547 119.615 120.200 -0.063 0.000 2.150 34 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 34 E C 1.820 178.427 176.600 0.011 0.000 0.985 34 E CA 1.011 57.403 56.400 -0.014 0.000 0.814 34 E CB -0.248 29.433 29.700 -0.032 0.000 0.752 34 E HN 0.734 nan 8.360 nan 0.000 0.466 35 I N 0.460 120.971 120.570 -0.099 0.000 2.202 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 35 I C 2.325 178.311 176.117 -0.218 0.000 1.091 35 I CA 0.710 61.955 61.300 -0.092 0.000 1.368 35 I CB -0.239 37.641 38.000 -0.200 0.000 1.058 35 I HN -0.029 nan 8.210 nan 0.000 0.410 36 V N 1.145 120.811 119.914 -0.413 0.000 2.255 36 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 36 V C 2.546 178.549 176.094 -0.152 0.000 1.051 36 V CA 2.356 64.432 62.300 -0.373 0.000 1.018 36 V CB -0.703 30.892 31.823 -0.381 0.000 0.641 36 V HN 0.408 nan 8.190 nan 0.000 0.445 37 K N 0.348 120.696 120.400 -0.086 0.000 2.001 37 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 37 K C 2.171 178.760 176.600 -0.018 0.000 1.048 37 K CA 1.569 57.835 56.287 -0.034 0.000 0.932 37 K CB -0.525 31.970 32.500 -0.009 0.000 0.715 37 K HN 0.368 nan 8.250 nan 0.000 0.437 38 A N 0.609 123.441 122.820 0.020 0.000 1.940 38 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 38 A C 2.130 179.692 177.584 -0.036 0.000 1.176 38 A CA 2.260 54.301 52.037 0.007 0.000 0.631 38 A CB -0.877 18.167 19.000 0.074 0.000 0.814 38 A HN 0.574 nan 8.150 nan 0.000 0.446 39 S N -2.051 113.629 115.700 -0.033 0.000 2.461 39 S HA 0.315 4.785 4.470 -0.000 0.000 0.228 39 S C 1.622 176.199 174.600 -0.038 0.000 1.005 39 S CA 1.225 59.399 58.200 -0.043 0.000 0.942 39 S CB -0.430 62.745 63.200 -0.042 0.000 0.776 39 S HN 1.958 nan 8.310 nan 0.000 0.514 40 G N 0.864 109.641 108.800 -0.038 0.000 2.179 40 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 40 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 40 G C 0.244 175.138 174.900 -0.009 0.000 0.977 40 G CA 0.324 45.410 45.100 -0.022 0.000 0.641 40 G HN 1.603 nan 8.290 nan 0.000 0.533 41 V N -0.127 119.774 119.914 -0.022 0.000 2.881 41 V HA 0.809 4.929 4.120 -0.000 0.000 0.303 41 V C 0.867 176.945 176.094 -0.027 0.000 1.070 41 V CA 0.073 62.364 62.300 -0.016 0.000 1.074 41 V CB 1.450 33.245 31.823 -0.045 0.000 1.012 41 V HN 1.497 nan 8.190 nan 0.000 0.482 42 S N 1.605 117.306 115.700 0.002 0.000 2.617 42 S HA 0.262 4.732 4.470 -0.000 0.000 0.269 42 S C 0.906 175.534 174.600 0.047 0.000 1.292 42 S CA 0.360 58.573 58.200 0.022 0.000 1.010 42 S CB 1.178 64.402 63.200 0.041 0.000 0.944 42 S HN 0.994 nan 8.310 nan 0.000 0.536 43 E N 1.203 121.455 120.200 0.086 0.000 2.085 43 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 43 E C 1.901 178.670 176.600 0.282 0.000 0.994 43 E CA 1.511 58.039 56.400 0.213 0.000 0.801 43 E CB -0.152 29.681 29.700 0.222 0.000 0.743 43 E HN 0.802 nan 8.360 nan 0.000 0.453 44 K N -0.381 120.123 120.400 0.174 0.000 2.025 44 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 44 K C 2.109 178.776 176.600 0.110 0.000 1.049 44 K CA 1.828 58.204 56.287 0.147 0.000 0.933 44 K CB -0.101 32.455 32.500 0.094 0.000 0.714 44 K HN 0.045 nan 8.250 nan 0.000 0.438 45 T N 0.768 115.362 114.554 0.067 0.000 2.652 45 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 45 T C 1.414 176.094 174.700 -0.033 0.000 1.039 45 T CA 1.608 63.706 62.100 -0.004 0.000 1.153 45 T CB -0.426 68.409 68.868 -0.056 0.000 0.863 45 T HN 0.257 nan 8.240 nan 0.000 0.428 46 F N 0.763 120.591 119.950 -0.204 0.000 2.102 46 F HA 0.106 4.632 4.527 -0.000 0.000 0.298 46 F C 0.711 176.300 175.800 -0.352 0.000 1.105 46 F CA 0.769 58.564 58.000 -0.341 0.000 1.239 46 F CB -0.253 38.451 39.000 -0.493 0.000 0.991 46 F HN 0.011 nan 8.300 nan 0.000 0.474 50 L N 1.954 123.054 121.223 -0.205 0.000 2.027 50 L HA 0.323 4.663 4.340 -0.000 0.000 0.206 50 L C 2.568 179.241 176.870 -0.328 0.000 1.074 50 L CA 3.067 57.770 54.840 -0.227 0.000 0.745 50 L CB -0.545 41.349 42.059 -0.275 0.000 0.898 50 L HN 0.272 nan 8.230 nan 0.000 0.433 51 K N -0.552 119.448 120.400 -0.667 0.000 2.052 51 K HA -0.276 4.044 4.320 -0.000 0.000 0.215 51 K C 1.704 178.098 176.600 -0.342 0.000 1.053 51 K CA 2.369 58.204 56.287 -0.754 0.000 0.934 51 K CB -0.332 31.423 32.500 -1.242 0.000 0.717 51 K HN 0.400 nan 8.250 nan 0.000 0.450 52 D N -0.301 119.941 120.400 -0.264 0.000 2.269 52 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 52 D C 1.971 178.214 176.300 -0.095 0.000 0.963 52 D CA 0.735 54.650 54.000 -0.141 0.000 0.864 52 D CB 0.015 40.754 40.800 -0.101 0.000 0.936 52 D HN 0.277 nan 8.370 nan 0.000 0.505 53 R N -0.049 120.393 120.500 -0.095 0.000 2.090 53 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 53 R C 2.320 178.598 176.300 -0.037 0.000 1.110 53 R CA 0.443 56.514 56.100 -0.048 0.000 0.973 53 R CB -0.161 30.123 30.300 -0.025 0.000 0.869 53 R HN 0.227 nan 8.270 nan 0.000 0.440 54 L N 0.297 121.485 121.223 -0.057 0.000 2.156 54 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 54 L C 2.246 179.100 176.870 -0.027 0.000 1.095 54 L CA 0.989 55.810 54.840 -0.030 0.000 0.770 54 L CB -0.256 41.783 42.059 -0.033 0.000 0.914 54 L HN 0.164 nan 8.230 nan 0.000 0.439 55 I N -0.531 120.011 120.570 -0.046 0.000 2.193 55 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 55 I C 2.665 178.770 176.117 -0.020 0.000 1.084 55 I CA 1.112 62.393 61.300 -0.032 0.000 1.365 55 I CB -0.308 37.666 38.000 -0.044 0.000 1.064 55 I HN 0.162 nan 8.210 nan 0.000 0.410 56 R N 0.934 121.420 120.500 -0.023 0.000 2.159 56 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 56 R C 2.089 178.386 176.300 -0.005 0.000 1.131 56 R CA 1.403 57.495 56.100 -0.013 0.000 0.982 56 R CB -0.424 29.867 30.300 -0.014 0.000 0.868 56 R HN 0.364 nan 8.270 nan 0.000 0.453 57 A N 0.261 123.080 122.820 -0.003 0.000 2.238 57 A HA 0.193 4.513 4.320 -0.000 0.000 0.208 57 A C 1.358 178.946 177.584 0.007 0.000 1.177 57 A CA 0.698 52.739 52.037 0.006 0.000 0.804 57 A CB -0.086 18.922 19.000 0.012 0.000 0.823 57 A HN 0.436 nan 8.150 nan 0.000 0.482 58 G N -1.073 107.730 108.800 0.004 0.000 2.176 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 58 G C 0.572 175.478 174.900 0.011 0.000 1.024 58 G CA 0.587 45.691 45.100 0.006 0.000 0.755 58 G HN 0.478 nan 8.290 nan 0.000 0.507 59 L N -1.155 120.075 121.223 0.012 0.000 2.470 59 L HA 0.413 4.753 4.340 -0.000 0.000 0.219 59 L C 1.322 178.204 176.870 0.021 0.000 1.071 59 L CA 0.940 55.791 54.840 0.019 0.000 0.850 59 L CB 0.367 42.440 42.059 0.024 0.000 1.040 59 L HN 0.522 nan 8.230 nan 0.000 0.475 60 V N -3.277 116.646 119.914 0.015 0.000 3.159 60 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 60 V C -1.230 174.869 176.094 0.008 0.000 1.190 60 V CA -0.967 61.344 62.300 0.018 0.000 1.037 60 V CB 2.399 34.238 31.823 0.026 0.000 1.060 60 V HN -0.016 nan 8.190 nan 0.000 0.437 61 K N 1.253 121.660 120.400 0.012 0.000 2.397 61 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 61 K C -0.885 175.721 176.600 0.010 0.000 0.932 61 K CA -0.429 55.862 56.287 0.007 0.000 0.795 61 K CB 2.298 34.803 32.500 0.008 0.000 1.159 61 K HN 0.946 nan 8.250 nan 0.000 0.424 62 E N 2.771 122.975 120.200 0.006 0.000 2.289 62 E HA 0.078 4.428 4.350 -0.000 0.000 0.278 62 E C -0.985 175.623 176.600 0.014 0.000 1.032 62 E CA -0.114 56.296 56.400 0.016 0.000 0.854 62 E CB 0.770 30.479 29.700 0.014 0.000 1.046 62 E HN 0.404 nan 8.360 nan 0.000 0.409 63 E N 2.499 122.707 120.200 0.014 0.000 2.317 63 E HA 0.240 4.590 4.350 -0.000 0.000 0.270 63 E C -1.178 175.424 176.600 0.003 0.000 0.885 63 E CA -0.931 55.472 56.400 0.005 0.000 0.760 63 E CB 2.022 31.720 29.700 -0.003 0.000 1.227 63 E HN 0.396 nan 8.360 nan 0.000 0.434 64 T N 2.496 117.051 114.554 0.002 0.000 2.752 64 T HA 0.028 4.378 4.350 -0.000 0.000 0.295 64 T C 0.812 175.502 174.700 -0.016 0.000 0.923 64 T CA -0.227 61.870 62.100 -0.004 0.000 1.112 64 T CB 0.442 69.314 68.868 0.006 0.000 0.884 64 T HN 0.279 nan 8.240 nan 0.000 0.525 65 L N 3.791 124.992 121.223 -0.037 0.000 2.127 65 L HA 0.224 4.564 4.340 -0.000 0.000 0.203 65 L C 1.041 177.881 176.870 -0.050 0.000 1.080 65 L CA 1.291 56.099 54.840 -0.055 0.000 0.768 65 L CB -0.233 41.773 42.059 -0.088 0.000 0.924 65 L HN 0.786 nan 8.230 nan 0.000 0.444 66 S N -3.360 112.300 115.700 -0.066 0.000 2.688 66 S HA 0.218 4.687 4.470 -0.000 0.000 0.275 66 S C 0.590 175.159 174.600 -0.053 0.000 1.175 66 S CA -0.051 58.120 58.200 -0.049 0.000 0.818 66 S CB -0.068 63.053 63.200 -0.132 0.000 1.157 66 S HN 0.279 nan 8.310 nan 0.000 0.482 67 Y N -0.077 120.213 120.300 -0.015 0.000 2.465 67 Y HA 0.167 4.717 4.550 -0.000 0.000 0.289 67 Y C 2.149 178.042 175.900 -0.012 0.000 1.150 67 Y CA 1.464 59.557 58.100 -0.012 0.000 1.293 67 Y CB -0.473 37.980 38.460 -0.011 0.000 0.977 67 Y HN 0.603 nan 8.280 nan 0.000 0.556 68 R N 1.222 121.283 120.500 -0.732 0.000 2.123 68 R HA 0.242 4.582 4.340 -0.000 0.000 0.209 68 R C -0.240 175.897 176.300 -0.272 0.000 1.078 68 R CA 0.999 56.736 56.100 -0.606 0.000 1.028 68 R CB 0.343 30.141 30.300 -0.836 0.000 0.939 68 R HN 0.282 nan 8.270 nan 0.000 0.463 69 V N -2.183 117.598 119.914 -0.222 0.000 3.078 69 V HA 0.634 4.753 4.120 -0.000 0.000 0.311 69 V C -1.095 174.953 176.094 -0.078 0.000 1.138 69 V CA -1.215 61.011 62.300 -0.125 0.000 1.007 69 V CB 2.363 34.108 31.823 -0.131 0.000 1.045 69 V HN -0.030 nan 8.190 nan 0.000 0.432 70 K N 0.367 120.750 120.400 -0.028 0.000 2.258 70 K HA 0.849 5.169 4.320 -0.000 0.000 0.236 70 K C -0.575 176.022 176.600 -0.005 0.000 1.008 70 K CA -0.425 55.863 56.287 0.001 0.000 0.869 70 K CB 2.113 34.644 32.500 0.052 0.000 1.171 70 K HN 1.046 nan 8.250 nan 0.000 0.447 71 T N 0.082 114.634 114.554 -0.002 0.000 2.812 71 T HA 0.615 4.965 4.350 -0.000 0.000 0.294 71 T C -1.771 172.945 174.700 0.026 0.000 1.159 71 T CA -0.750 61.340 62.100 -0.016 0.000 1.008 71 T CB 0.676 69.500 68.868 -0.073 0.000 1.289 71 T HN 0.313 nan 8.240 nan 0.000 0.514 72 L N 2.658 123.901 121.223 0.033 0.000 2.365 72 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 72 L C -0.302 176.589 176.870 0.035 0.000 1.000 72 L CA -1.123 53.748 54.840 0.051 0.000 0.819 72 L CB 1.868 43.984 42.059 0.096 0.000 1.284 72 L HN 0.378 nan 8.230 nan 0.000 0.418 73 K N 3.630 124.047 120.400 0.028 0.000 2.182 73 K HA 0.544 4.864 4.320 -0.000 0.000 0.262 73 K C -0.594 176.026 176.600 0.034 0.000 0.957 73 K CA -0.701 55.603 56.287 0.027 0.000 0.842 73 K CB 2.403 34.912 32.500 0.015 0.000 1.099 73 K HN 0.487 nan 8.250 nan 0.000 0.438 74 L N 2.484 123.732 121.223 0.041 0.000 2.416 74 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 74 L C 1.352 178.239 176.870 0.028 0.000 1.161 74 L CA 0.015 54.878 54.840 0.038 0.000 0.845 74 L CB 0.528 42.613 42.059 0.043 0.000 1.119 74 L HN 0.760 nan 8.230 nan 0.000 0.464 75 T N -1.401 113.167 114.554 0.024 0.000 2.770 75 T HA 0.086 4.436 4.350 -0.000 0.000 0.281 75 T C 0.866 175.578 174.700 0.020 0.000 0.981 75 T CA -0.484 61.627 62.100 0.019 0.000 0.955 75 T CB 1.220 70.097 68.868 0.015 0.000 1.060 75 T HN 0.647 nan 8.240 nan 0.000 0.531 76 E N 0.265 120.475 120.200 0.017 0.000 2.106 76 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 76 E C 2.119 178.730 176.600 0.018 0.000 0.984 76 E CA 1.431 57.841 56.400 0.017 0.000 0.806 76 E CB -0.278 29.431 29.700 0.014 0.000 0.750 76 E HN 0.743 nan 8.360 nan 0.000 0.458 77 K N -0.343 120.067 120.400 0.017 0.000 2.009 77 K HA -0.134 4.185 4.320 -0.000 0.000 0.210 77 K C 2.164 178.777 176.600 0.022 0.000 1.049 77 K CA 1.787 58.086 56.287 0.019 0.000 0.929 77 K CB -0.763 31.748 32.500 0.017 0.000 0.714 77 K HN 0.251 nan 8.250 nan 0.000 0.440 78 G N 0.964 109.778 108.800 0.023 0.000 2.469 78 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 78 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 78 G C 1.567 176.484 174.900 0.028 0.000 1.150 78 G CA 1.103 46.220 45.100 0.027 0.000 0.763 78 G HN 0.379 nan 8.290 nan 0.000 0.561 79 R N 0.179 120.695 120.500 0.027 0.000 2.073 79 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 79 R C 2.756 179.070 176.300 0.023 0.000 1.134 79 R CA 1.246 57.361 56.100 0.026 0.000 0.952 79 R CB -0.227 30.088 30.300 0.025 0.000 0.850 79 R HN 0.291 nan 8.270 nan 0.000 0.433 80 R N 0.030 120.543 120.500 0.022 0.000 2.081 80 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 80 R C 2.307 178.621 176.300 0.024 0.000 1.131 80 R CA 1.321 57.433 56.100 0.021 0.000 0.960 80 R CB -0.423 29.888 30.300 0.019 0.000 0.856 80 R HN 0.174 nan 8.270 nan 0.000 0.436 81 L N 0.567 121.807 121.223 0.027 0.000 2.141 81 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 81 L C 2.186 179.074 176.870 0.031 0.000 1.094 81 L CA 1.687 56.547 54.840 0.034 0.000 0.763 81 L CB -0.526 41.557 42.059 0.039 0.000 0.908 81 L HN 0.161 nan 8.230 nan 0.000 0.437 82 A N -0.896 121.939 122.820 0.024 0.000 1.908 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 82 A C 2.159 179.749 177.584 0.011 0.000 1.181 82 A CA 1.735 53.782 52.037 0.015 0.000 0.627 82 A CB -0.537 18.474 19.000 0.017 0.000 0.818 82 A HN 0.501 nan 8.150 nan 0.000 0.445 83 E N -0.337 119.872 120.200 0.014 0.000 2.085 83 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 83 E C 2.212 178.821 176.600 0.016 0.000 0.994 83 E CA 1.481 57.888 56.400 0.012 0.000 0.801 83 E CB -0.619 29.089 29.700 0.013 0.000 0.743 83 E HN 0.701 nan 8.360 nan 0.000 0.453 84 C N 0.476 119.791 119.300 0.025 0.000 2.440 84 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 84 C C 2.798 177.815 174.990 0.045 0.000 1.295 84 C CA 0.182 59.221 59.018 0.036 0.000 1.738 84 C CB -1.068 26.699 27.740 0.044 0.000 1.987 84 C HN 0.323 nan 8.230 nan 0.000 0.492 85 L N 0.604 121.850 121.223 0.037 0.000 2.217 85 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 85 L C 2.713 179.577 176.870 -0.010 0.000 1.107 85 L CA 1.023 55.875 54.840 0.021 0.000 0.783 85 L CB -0.622 41.428 42.059 -0.015 0.000 0.919 85 L HN 0.307 nan 8.230 nan 0.000 0.442 86 E N 0.601 120.796 120.200 -0.009 0.000 2.058 86 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 86 E C 2.127 178.725 176.600 -0.004 0.000 0.997 86 E CA 1.104 57.494 56.400 -0.017 0.000 0.801 86 E CB -0.087 29.604 29.700 -0.015 0.000 0.746 86 E HN 0.389 nan 8.360 nan 0.000 0.450 87 K N 0.399 120.806 120.400 0.011 0.000 2.057 87 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 87 K C 2.381 179.000 176.600 0.032 0.000 1.049 87 K CA 0.700 56.998 56.287 0.018 0.000 0.931 87 K CB -0.834 31.679 32.500 0.023 0.000 0.714 87 K HN 0.187 nan 8.250 nan 0.000 0.440 88 C N 0.735 120.067 119.300 0.054 0.000 2.413 88 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 88 C C 2.811 177.838 174.990 0.061 0.000 1.265 88 C CA 0.555 59.632 59.018 0.099 0.000 1.752 88 C CB -0.803 27.054 27.740 0.195 0.000 1.998 88 C HN 0.463 nan 8.230 nan 0.000 0.489 89 R N 0.523 121.028 120.500 0.009 0.000 2.115 89 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 89 R C 1.591 177.889 176.300 -0.005 0.000 1.100 89 R CA 1.238 57.328 56.100 -0.017 0.000 0.980 89 R CB -0.203 30.070 30.300 -0.045 0.000 0.875 89 R HN 0.545 nan 8.270 nan 0.000 0.445 90 D N -0.310 120.091 120.400 0.002 0.000 2.178 90 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 90 D C 1.787 178.093 176.300 0.011 0.000 0.974 90 D CA 0.937 54.938 54.000 0.002 0.000 0.841 90 D CB 0.008 40.810 40.800 0.002 0.000 0.953 90 D HN 0.063 nan 8.370 nan 0.000 0.478 91 V N 0.809 120.737 119.914 0.024 0.000 2.453 91 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 91 V C 2.361 178.473 176.094 0.030 0.000 1.048 91 V CA 1.076 63.394 62.300 0.030 0.000 1.049 91 V CB -0.319 31.530 31.823 0.044 0.000 0.672 91 V HN 0.138 nan 8.190 nan 0.000 0.457 92 L N -0.544 120.701 121.223 0.035 0.000 2.140 92 L HA 0.522 4.861 4.340 -0.000 0.000 0.201 92 L C 1.325 178.201 176.870 0.011 0.000 1.191 92 L CA 1.109 55.968 54.840 0.031 0.000 0.825 92 L CB -1.037 41.048 42.059 0.042 0.000 0.970 92 L HN 0.493 nan 8.230 nan 0.000 0.477 93 G N 0.000 108.799 108.800 -0.001 0.000 5.446 93 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 93 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 93 G HN 0.000 nan 8.290 nan 0.000 0.925