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 1nh2_1_D DATA FIRST_RESID 5 DATA SEQUENCE GYYELYRRST IGNSLVDALD TLISDGRIEA SLAMRVLETF DKVVAETLKD DATA SEQUENCE NTQSKLTVKG NLDTYGFCDD VWTFIVKNCQ VTVEDXXXXX XXXXXXXXQS DATA SEQUENCE VISVDKLRIV ACNSKKS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 5 G C 0.000 174.545 174.900 -0.592 0.000 0.946 5 G CA 0.000 44.897 45.100 -0.338 0.000 0.502 6 Y N -0.069 120.150 120.300 -0.134 0.000 2.446 6 Y HA 0.619 5.162 4.550 -0.011 0.000 0.345 6 Y C 0.034 175.877 175.900 -0.096 0.000 0.984 6 Y CA -1.429 56.587 58.100 -0.140 0.000 1.058 6 Y CB 1.312 39.760 38.460 -0.021 0.000 1.220 6 Y HN 0.182 nan 8.280 nan 0.000 0.455 7 Y N 1.158 121.568 120.300 0.184 0.000 2.578 7 Y HA 0.012 4.558 4.550 -0.006 0.000 0.339 7 Y C 1.151 177.117 175.900 0.109 0.000 1.231 7 Y CA -0.079 58.073 58.100 0.086 0.000 1.461 7 Y CB 0.512 38.973 38.460 0.002 0.000 1.323 7 Y HN 0.648 nan 8.280 nan 0.000 0.590 8 E N 2.098 122.444 120.200 0.244 0.000 2.474 8 E HA 0.017 4.360 4.350 -0.011 0.000 0.195 8 E C 1.877 178.554 176.600 0.127 0.000 1.039 8 E CA 0.077 56.593 56.400 0.193 0.000 0.881 8 E CB 0.004 29.789 29.700 0.142 0.000 0.970 8 E HN 0.759 nan 8.360 nan 0.000 0.486 9 L N -1.114 120.106 121.223 -0.004 0.000 2.127 9 L HA -0.195 4.138 4.340 -0.011 0.000 0.211 9 L C 1.670 178.489 176.870 -0.085 0.000 1.089 9 L CA 1.494 56.254 54.840 -0.133 0.000 0.757 9 L CB -0.617 41.250 42.059 -0.320 0.000 0.899 9 L HN 0.023 nan 8.230 nan 0.000 0.434 10 Y N 0.753 121.163 120.300 0.184 0.000 2.574 10 Y HA 0.008 4.552 4.550 -0.010 0.000 0.294 10 Y C 2.583 178.701 175.900 0.363 0.000 1.142 10 Y CA 0.568 58.806 58.100 0.230 0.000 1.314 10 Y CB -0.592 37.960 38.460 0.154 0.000 0.991 10 Y HN 0.184 nan 8.280 nan 0.000 0.555 11 R N 0.044 120.801 120.500 0.428 0.000 2.241 11 R HA -0.098 4.235 4.340 -0.011 0.000 0.224 11 R C 1.676 178.036 176.300 0.099 0.000 1.101 11 R CA 0.879 57.103 56.100 0.207 0.000 0.995 11 R CB -0.186 30.179 30.300 0.108 0.000 0.870 11 R HN 0.355 nan 8.270 nan 0.000 0.463 12 R N 0.595 121.168 120.500 0.122 0.000 2.297 12 R HA 0.037 4.370 4.340 -0.011 0.000 0.197 12 R C 0.801 177.159 176.300 0.096 0.000 0.943 12 R CA 0.204 56.349 56.100 0.074 0.000 1.038 12 R CB 0.311 30.640 30.300 0.047 0.000 0.957 12 R HN 0.132 nan 8.270 nan 0.000 0.484 13 S N -0.819 114.978 115.700 0.163 0.000 2.634 13 S HA 0.075 4.539 4.470 -0.011 0.000 0.261 13 S C 1.234 175.900 174.600 0.110 0.000 1.271 13 S CA -0.532 57.764 58.200 0.161 0.000 0.985 13 S CB 1.302 64.648 63.200 0.243 0.000 0.968 13 S HN -0.054 nan 8.310 nan 0.000 0.568 14 T N 0.961 115.570 114.554 0.091 0.000 2.746 14 T HA -0.100 4.243 4.350 -0.011 0.000 0.267 14 T C 1.625 176.359 174.700 0.056 0.000 1.039 14 T CA 1.544 63.679 62.100 0.059 0.000 1.142 14 T CB -0.562 68.337 68.868 0.052 0.000 0.866 14 T HN 0.612 nan 8.240 nan 0.000 0.444 15 I N 0.734 121.364 120.570 0.099 0.000 2.439 15 I HA -0.025 4.139 4.170 -0.011 0.000 0.251 15 I C 2.452 178.588 176.117 0.032 0.000 1.139 15 I CA 1.178 62.542 61.300 0.106 0.000 1.438 15 I CB -0.403 37.706 38.000 0.182 0.000 1.085 15 I HN 0.299 nan 8.210 nan 0.000 0.427 16 G N 0.596 109.430 108.800 0.057 0.000 2.404 16 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.215 16 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.215 16 G C 1.400 176.157 174.900 -0.239 0.000 1.174 16 G CA 0.627 45.553 45.100 -0.289 0.000 0.780 16 G HN 0.338 nan 8.290 nan 0.000 0.537 17 N N 0.967 119.618 118.700 -0.081 0.000 2.166 17 N HA -0.083 4.650 4.740 -0.011 0.000 0.186 17 N C 2.512 177.976 175.510 -0.078 0.000 1.019 17 N CA 1.290 54.301 53.050 -0.065 0.000 0.856 17 N CB -0.297 38.178 38.487 -0.019 0.000 0.993 17 N HN 0.202 nan 8.380 nan 0.000 0.426 18 S N 1.089 116.749 115.700 -0.067 0.000 2.382 18 S HA -0.079 4.384 4.470 -0.011 0.000 0.228 18 S C 1.904 176.452 174.600 -0.086 0.000 1.027 18 S CA 0.472 58.639 58.200 -0.056 0.000 0.991 18 S CB -0.217 62.966 63.200 -0.028 0.000 0.823 18 S HN 0.230 nan 8.310 nan 0.000 0.469 19 L N 1.926 123.058 121.223 -0.153 0.000 2.027 19 L HA 0.020 4.353 4.340 -0.011 0.000 0.206 19 L C 2.165 178.940 176.870 -0.159 0.000 1.074 19 L CA 1.538 56.269 54.840 -0.182 0.000 0.745 19 L CB -0.854 40.996 42.059 -0.348 0.000 0.898 19 L HN 0.109 nan 8.230 nan 0.000 0.433 20 V N 0.271 120.077 119.914 -0.179 0.000 2.287 20 V HA -0.321 3.792 4.120 -0.011 0.000 0.248 20 V C 2.333 178.383 176.094 -0.075 0.000 1.053 20 V CA 2.119 64.347 62.300 -0.120 0.000 1.027 20 V CB -0.846 30.914 31.823 -0.106 0.000 0.646 20 V HN 0.463 nan 8.190 nan 0.000 0.447 21 D N 0.164 120.524 120.400 -0.065 0.000 2.144 21 D HA -0.113 4.520 4.640 -0.011 0.000 0.199 21 D C 2.198 178.475 176.300 -0.038 0.000 0.984 21 D CA 1.600 55.574 54.000 -0.043 0.000 0.834 21 D CB -0.374 40.405 40.800 -0.035 0.000 0.955 21 D HN 0.450 nan 8.370 nan 0.000 0.465 22 A N 0.539 123.332 122.820 -0.044 0.000 1.877 22 A HA -0.113 4.200 4.320 -0.011 0.000 0.216 22 A C 2.378 179.944 177.584 -0.031 0.000 1.186 22 A CA 0.896 52.913 52.037 -0.034 0.000 0.620 22 A CB -0.789 18.190 19.000 -0.035 0.000 0.822 22 A HN 0.201 nan 8.150 nan 0.000 0.443 23 L N -0.465 120.734 121.223 -0.041 0.000 2.046 23 L HA -0.200 4.133 4.340 -0.011 0.000 0.208 23 L C 2.112 178.967 176.870 -0.025 0.000 1.077 23 L CA 1.464 56.285 54.840 -0.032 0.000 0.747 23 L CB -0.651 41.384 42.059 -0.040 0.000 0.896 23 L HN 0.313 nan 8.230 nan 0.000 0.432 24 D N -0.660 119.724 120.400 -0.028 0.000 2.149 24 D HA -0.159 4.475 4.640 -0.011 0.000 0.198 24 D C 2.151 178.441 176.300 -0.016 0.000 0.990 24 D CA 1.624 55.611 54.000 -0.021 0.000 0.839 24 D CB -0.175 40.611 40.800 -0.023 0.000 0.948 24 D HN 0.281 nan 8.370 nan 0.000 0.460 25 T N 0.962 115.506 114.554 -0.017 0.000 2.777 25 T HA -0.051 4.293 4.350 -0.011 0.000 0.266 25 T C 2.221 176.915 174.700 -0.011 0.000 1.040 25 T CA 0.493 62.585 62.100 -0.013 0.000 1.141 25 T CB -0.182 68.678 68.868 -0.013 0.000 0.868 25 T HN 0.130 nan 8.240 nan 0.000 0.444 26 L N 0.183 121.399 121.223 -0.012 0.000 2.093 26 L HA 0.003 4.337 4.340 -0.011 0.000 0.208 26 L C 2.405 179.270 176.870 -0.008 0.000 1.085 26 L CA 1.024 55.859 54.840 -0.009 0.000 0.755 26 L CB -0.513 41.541 42.059 -0.009 0.000 0.904 26 L HN 0.274 nan 8.230 nan 0.000 0.435 27 I N -0.863 119.702 120.570 -0.009 0.000 2.179 27 I HA -0.277 3.886 4.170 -0.011 0.000 0.242 27 I C 2.585 178.698 176.117 -0.006 0.000 1.088 27 I CA 1.184 62.479 61.300 -0.007 0.000 1.357 27 I CB -0.241 37.754 38.000 -0.008 0.000 1.051 27 I HN 0.148 nan 8.210 nan 0.000 0.409 28 S N 0.267 115.963 115.700 -0.007 0.000 2.399 28 S HA -0.172 4.292 4.470 -0.011 0.000 0.231 28 S C 1.271 175.868 174.600 -0.005 0.000 1.022 28 S CA 1.243 59.440 58.200 -0.006 0.000 0.983 28 S CB -0.269 62.926 63.200 -0.007 0.000 0.803 28 S HN 0.423 nan 8.310 nan 0.000 0.480 29 D N 0.376 120.773 120.400 -0.005 0.000 2.340 29 D HA 0.214 4.848 4.640 -0.011 0.000 0.220 29 D C 1.310 177.608 176.300 -0.004 0.000 1.039 29 D CA 0.508 54.506 54.000 -0.004 0.000 0.866 29 D CB -0.236 40.562 40.800 -0.004 0.000 0.913 29 D HN 0.427 nan 8.370 nan 0.000 0.523 30 G N 1.677 110.475 108.800 -0.004 0.000 2.221 30 G HA2 -0.382 3.571 3.960 -0.011 0.000 0.265 30 G HA3 -0.382 3.571 3.960 -0.011 0.000 0.265 30 G C 1.098 175.997 174.900 -0.003 0.000 1.041 30 G CA 0.226 45.324 45.100 -0.003 0.000 0.807 30 G HN 0.364 nan 8.290 nan 0.000 0.502 31 R N -0.648 119.850 120.500 -0.003 0.000 2.206 31 R HA 0.408 4.742 4.340 -0.011 0.000 0.198 31 R C 1.481 177.780 176.300 -0.002 0.000 0.986 31 R CA 1.288 57.386 56.100 -0.002 0.000 1.029 31 R CB 0.331 30.629 30.300 -0.003 0.000 0.966 31 R HN 0.777 nan 8.270 nan 0.000 0.487 32 I N -2.597 117.971 120.570 -0.002 0.000 3.095 32 I HA 0.461 4.624 4.170 -0.011 0.000 0.310 32 I C -1.033 175.083 176.117 -0.002 0.000 1.196 32 I CA -1.259 60.040 61.300 -0.002 0.000 0.985 32 I CB 2.399 40.398 38.000 -0.002 0.000 1.250 32 I HN -0.299 nan 8.210 nan 0.000 0.446 33 E N 1.696 121.896 120.200 -0.001 0.000 2.232 33 E HA 0.445 4.789 4.350 -0.011 0.000 0.265 33 E C 0.653 177.253 176.600 -0.000 0.000 1.001 33 E CA -0.455 55.944 56.400 -0.000 0.000 0.870 33 E CB 1.950 31.650 29.700 0.001 0.000 1.175 33 E HN 0.787 nan 8.360 nan 0.000 0.407 34 A N 1.362 124.181 122.820 -0.001 0.000 2.024 34 A HA -0.198 4.115 4.320 -0.011 0.000 0.220 34 A C 2.036 179.622 177.584 0.003 0.000 1.164 34 A CA 2.134 54.171 52.037 -0.000 0.000 0.643 34 A CB -0.590 18.410 19.000 -0.001 0.000 0.806 34 A HN 0.574 nan 8.150 nan 0.000 0.451 35 S N -0.336 115.366 115.700 0.004 0.000 2.383 35 S HA -0.131 4.333 4.470 -0.011 0.000 0.227 35 S C 1.805 176.410 174.600 0.009 0.000 1.026 35 S CA 1.369 59.574 58.200 0.007 0.000 0.981 35 S CB -0.549 62.655 63.200 0.007 0.000 0.818 35 S HN 0.458 nan 8.310 nan 0.000 0.472 36 L N 2.067 123.294 121.223 0.007 0.000 2.109 36 L HA 0.318 4.651 4.340 -0.011 0.000 0.207 36 L C 2.634 179.509 176.870 0.009 0.000 1.086 36 L CA 1.469 56.314 54.840 0.008 0.000 0.760 36 L CB -1.231 40.832 42.059 0.006 0.000 0.910 36 L HN 0.323 nan 8.230 nan 0.000 0.437 37 A N -0.450 122.372 122.820 0.004 0.000 1.940 37 A HA -0.281 4.032 4.320 -0.011 0.000 0.219 37 A C 2.422 180.011 177.584 0.007 0.000 1.176 37 A CA 2.187 54.224 52.037 0.000 0.000 0.631 37 A CB -0.722 18.274 19.000 -0.007 0.000 0.814 37 A HN 0.612 nan 8.150 nan 0.000 0.446 38 M N -0.870 118.737 119.600 0.012 0.000 2.117 38 M HA -0.157 4.317 4.480 -0.011 0.000 0.262 38 M C 2.222 178.542 176.300 0.033 0.000 1.065 38 M CA 1.624 56.938 55.300 0.022 0.000 1.114 38 M CB -0.136 32.477 32.600 0.021 0.000 1.361 38 M HN 0.368 nan 8.290 nan 0.000 0.408 39 R N -0.633 119.884 120.500 0.029 0.000 2.092 39 R HA -0.079 4.255 4.340 -0.011 0.000 0.231 39 R C 2.050 178.374 176.300 0.040 0.000 1.119 39 R CA 1.433 57.553 56.100 0.033 0.000 0.970 39 R CB -0.480 29.835 30.300 0.025 0.000 0.864 39 R HN 0.322 nan 8.270 nan 0.000 0.440 40 V N 1.471 121.406 119.914 0.035 0.000 2.358 40 V HA -0.216 3.897 4.120 -0.011 0.000 0.246 40 V C 2.253 178.395 176.094 0.080 0.000 1.047 40 V CA 1.576 63.902 62.300 0.045 0.000 1.035 40 V CB -0.343 31.494 31.823 0.024 0.000 0.658 40 V HN 0.278 nan 8.190 nan 0.000 0.452 41 L N -0.475 120.788 121.223 0.067 0.000 2.093 41 L HA -0.156 4.177 4.340 -0.011 0.000 0.208 41 L C 2.533 179.510 176.870 0.179 0.000 1.085 41 L CA 1.467 56.371 54.840 0.107 0.000 0.755 41 L CB -0.526 41.560 42.059 0.046 0.000 0.904 41 L HN 0.373 nan 8.230 nan 0.000 0.435 42 E N -0.611 119.658 120.200 0.115 0.000 2.110 42 E HA -0.173 4.171 4.350 -0.011 0.000 0.193 42 E C 2.067 178.705 176.600 0.063 0.000 0.988 42 E CA 1.655 58.118 56.400 0.104 0.000 0.804 42 E CB -0.033 29.715 29.700 0.079 0.000 0.745 42 E HN 0.423 nan 8.360 nan 0.000 0.458 43 T N 0.809 115.397 114.554 0.057 0.000 2.812 43 T HA -0.130 4.213 4.350 -0.011 0.000 0.264 43 T C 1.465 176.165 174.700 0.000 0.000 1.042 43 T CA 0.834 62.934 62.100 0.001 0.000 1.140 43 T CB -0.318 68.562 68.868 0.019 0.000 0.870 43 T HN 0.200 nan 8.240 nan 0.000 0.445 44 F N 2.823 122.747 119.950 -0.044 0.000 2.095 44 F HA -0.178 4.342 4.527 -0.011 0.000 0.298 44 F C 1.867 177.646 175.800 -0.034 0.000 1.104 44 F CA 1.467 59.448 58.000 -0.033 0.000 1.232 44 F CB -0.409 38.592 39.000 0.002 0.000 0.987 44 F HN 0.038 nan 8.300 nan 0.000 0.475 45 D N 0.671 121.102 120.400 0.052 0.000 2.133 45 D HA -0.250 4.383 4.640 -0.011 0.000 0.195 45 D C 2.182 178.336 176.300 -0.243 0.000 0.997 45 D CA 1.738 55.733 54.000 -0.009 0.000 0.840 45 D CB -0.493 40.411 40.800 0.172 0.000 0.947 45 D HN 0.411 nan 8.370 nan 0.000 0.452 46 K N 0.778 120.905 120.400 -0.455 0.000 2.025 46 K HA -0.083 4.231 4.320 -0.011 0.000 0.207 46 K C 2.088 178.382 176.600 -0.511 0.000 1.049 46 K CA 0.731 56.483 56.287 -0.891 0.000 0.933 46 K CB 0.002 31.927 32.500 -0.959 0.000 0.714 46 K HN -0.085 nan 8.250 nan 0.000 0.438 47 V N 1.055 120.743 119.914 -0.376 0.000 2.343 47 V HA -0.225 3.889 4.120 -0.011 0.000 0.247 47 V C 2.368 178.250 176.094 -0.353 0.000 1.051 47 V CA 1.500 63.624 62.300 -0.294 0.000 1.036 47 V CB -0.151 31.545 31.823 -0.212 0.000 0.654 47 V HN 0.175 nan 8.190 nan 0.000 0.451 48 V N 0.214 119.803 119.914 -0.542 0.000 2.295 48 V HA -0.249 3.864 4.120 -0.011 0.000 0.246 48 V C 2.713 178.514 176.094 -0.487 0.000 1.049 48 V CA 1.980 63.913 62.300 -0.612 0.000 1.024 48 V CB -1.108 30.149 31.823 -0.943 0.000 0.648 48 V HN 0.560 nan 8.190 nan 0.000 0.447 49 A N -0.179 122.441 122.820 -0.334 0.000 1.883 49 A HA -0.272 4.041 4.320 -0.011 0.000 0.217 49 A C 2.162 179.694 177.584 -0.087 0.000 1.186 49 A CA 2.095 54.068 52.037 -0.107 0.000 0.624 49 A CB -0.493 18.591 19.000 0.140 0.000 0.822 49 A HN 0.654 nan 8.150 nan 0.000 0.444 50 E N -1.048 119.081 120.200 -0.117 0.000 2.107 50 E HA -0.099 4.244 4.350 -0.011 0.000 0.191 50 E C 2.010 178.556 176.600 -0.089 0.000 0.982 50 E CA 1.432 57.788 56.400 -0.073 0.000 0.809 50 E CB -0.292 29.358 29.700 -0.082 0.000 0.756 50 E HN 0.606 nan 8.360 nan 0.000 0.459 51 T N 1.601 116.071 114.554 -0.139 0.000 2.812 51 T HA -0.037 4.306 4.350 -0.011 0.000 0.264 51 T C 1.944 176.576 174.700 -0.113 0.000 1.042 51 T CA 0.614 62.641 62.100 -0.122 0.000 1.140 51 T CB -0.064 68.716 68.868 -0.146 0.000 0.870 51 T HN 0.081 nan 8.240 nan 0.000 0.445 52 L N 0.634 121.762 121.223 -0.157 0.000 2.201 52 L HA 0.002 4.335 4.340 -0.011 0.000 0.212 52 L C 2.617 179.455 176.870 -0.054 0.000 1.105 52 L CA 1.111 55.876 54.840 -0.125 0.000 0.775 52 L CB -0.367 41.570 42.059 -0.204 0.000 0.913 52 L HN 0.220 nan 8.230 nan 0.000 0.440 53 K N -0.022 120.356 120.400 -0.038 0.000 2.044 53 K HA -0.120 4.193 4.320 -0.011 0.000 0.204 53 K C 1.294 177.890 176.600 -0.006 0.000 1.049 53 K CA 1.365 57.652 56.287 -0.001 0.000 0.945 53 K CB 0.236 32.748 32.500 0.020 0.000 0.724 53 K HN 0.204 nan 8.250 nan 0.000 0.440 54 D N -0.114 120.275 120.400 -0.019 0.000 2.355 54 D HA -0.011 4.623 4.640 -0.011 0.000 0.206 54 D C 0.277 176.565 176.300 -0.019 0.000 1.010 54 D CA 0.639 54.630 54.000 -0.015 0.000 0.875 54 D CB 0.195 40.986 40.800 -0.016 0.000 0.966 54 D HN 0.240 nan 8.370 nan 0.000 0.512 55 N N -0.151 118.531 118.700 -0.029 0.000 2.275 55 N HA 0.053 4.787 4.740 -0.011 0.000 0.236 55 N C -0.559 174.936 175.510 -0.024 0.000 1.154 55 N CA -0.014 53.019 53.050 -0.027 0.000 0.866 55 N CB 1.063 39.529 38.487 -0.035 0.000 1.093 55 N HN 0.011 nan 8.380 nan 0.000 0.515 56 T N -2.211 112.331 114.554 -0.019 0.000 2.908 56 T HA 0.463 4.807 4.350 -0.011 0.000 0.290 56 T C 0.381 175.077 174.700 -0.006 0.000 1.034 56 T CA -0.685 61.407 62.100 -0.013 0.000 1.010 56 T CB 2.102 70.962 68.868 -0.014 0.000 1.068 56 T HN 0.057 nan 8.240 nan 0.000 0.481 57 Q N 0.130 119.928 119.800 -0.003 0.000 2.167 57 Q HA 0.279 4.612 4.340 -0.011 0.000 0.251 57 Q C 0.646 176.647 176.000 0.001 0.000 0.768 57 Q CA 0.101 55.904 55.803 -0.001 0.000 0.944 57 Q CB -0.298 28.439 28.738 -0.002 0.000 1.179 57 Q HN 0.744 nan 8.270 nan 0.000 0.478 58 S N 0.948 116.649 115.700 0.002 0.000 2.573 58 S HA 0.361 4.824 4.470 -0.011 0.000 0.277 58 S C -0.251 174.351 174.600 0.005 0.000 1.346 58 S CA -0.457 57.745 58.200 0.003 0.000 1.034 58 S CB 0.624 63.826 63.200 0.004 0.000 0.879 58 S HN 0.282 nan 8.310 nan 0.000 0.528 59 K N 1.555 121.957 120.400 0.003 0.000 2.397 59 K HA 0.569 4.882 4.320 -0.011 0.000 0.253 59 K C -1.000 175.600 176.600 0.001 0.000 0.932 59 K CA -0.488 55.800 56.287 0.002 0.000 0.795 59 K CB 1.652 34.151 32.500 -0.001 0.000 1.159 59 K HN 0.519 nan 8.250 nan 0.000 0.424 60 L N 1.569 122.793 121.223 0.001 0.000 2.330 60 L HA 0.563 4.896 4.340 -0.011 0.000 0.271 60 L C -0.344 176.520 176.870 -0.010 0.000 1.013 60 L CA -0.856 53.983 54.840 -0.001 0.000 0.816 60 L CB 2.293 44.355 42.059 0.006 0.000 1.287 60 L HN 0.623 nan 8.230 nan 0.000 0.435 61 T N 1.440 115.986 114.554 -0.013 0.000 2.848 61 T HA 0.532 4.875 4.350 -0.011 0.000 0.285 61 T C -0.592 174.092 174.700 -0.025 0.000 0.995 61 T CA -0.384 61.701 62.100 -0.024 0.000 0.970 61 T CB 2.146 71.000 68.868 -0.024 0.000 0.976 61 T HN 0.184 nan 8.240 nan 0.000 0.441 62 V N 4.326 124.217 119.914 -0.038 0.000 2.444 62 V HA 0.541 4.655 4.120 -0.011 0.000 0.294 62 V C -0.340 175.723 176.094 -0.051 0.000 1.022 62 V CA -0.817 61.460 62.300 -0.038 0.000 0.850 62 V CB 1.640 33.438 31.823 -0.041 0.000 0.992 62 V HN 0.733 nan 8.190 nan 0.000 0.426 63 K N 3.089 123.466 120.400 -0.038 0.000 2.443 63 K HA 0.854 5.167 4.320 -0.011 0.000 0.252 63 K C 0.014 176.597 176.600 -0.029 0.000 0.933 63 K CA -0.523 55.740 56.287 -0.041 0.000 0.792 63 K CB 2.626 35.106 32.500 -0.034 0.000 1.185 63 K HN 0.945 nan 8.250 nan 0.000 0.425 64 G N 1.609 110.390 108.800 -0.032 0.000 2.348 64 G HA2 0.096 4.049 3.960 -0.011 0.000 0.296 64 G HA3 0.096 4.049 3.960 -0.011 0.000 0.296 64 G C -1.710 173.182 174.900 -0.013 0.000 1.258 64 G CA -1.048 44.043 45.100 -0.016 0.000 0.868 64 G HN 0.572 nan 8.290 nan 0.000 0.488 65 N N -0.232 118.470 118.700 0.002 0.000 2.472 65 N HA 0.466 5.199 4.740 -0.011 0.000 0.277 65 N C -0.659 174.869 175.510 0.030 0.000 1.081 65 N CA -0.486 52.572 53.050 0.014 0.000 0.973 65 N CB 2.173 40.672 38.487 0.021 0.000 1.105 65 N HN 0.360 nan 8.380 nan 0.000 0.470 66 L N 2.424 123.672 121.223 0.042 0.000 2.295 66 L HA 0.170 4.503 4.340 -0.011 0.000 0.288 66 L C 0.636 177.578 176.870 0.121 0.000 1.079 66 L CA 0.203 55.097 54.840 0.090 0.000 0.830 66 L CB 0.609 42.730 42.059 0.104 0.000 1.200 66 L HN 0.570 nan 8.230 nan 0.000 0.438 67 D N 1.617 122.086 120.400 0.115 0.000 2.110 67 D HA -0.012 4.621 4.640 -0.011 0.000 0.202 67 D C 0.320 176.685 176.300 0.107 0.000 0.975 67 D CA 1.538 55.594 54.000 0.094 0.000 0.839 67 D CB 0.439 41.281 40.800 0.070 0.000 0.996 67 D HN 0.637 nan 8.370 nan 0.000 0.464 68 T N -2.765 111.874 114.554 0.141 0.000 2.868 68 T HA 0.559 4.902 4.350 -0.011 0.000 0.306 68 T C -1.015 173.828 174.700 0.238 0.000 1.224 68 T CA -0.984 61.170 62.100 0.091 0.000 1.012 68 T CB 1.635 70.505 68.868 0.004 0.000 1.221 68 T HN 0.197 nan 8.240 nan 0.000 0.499 69 Y N -1.296 119.117 120.300 0.188 0.000 2.625 69 Y HA 0.911 5.464 4.550 0.005 0.000 0.338 69 Y C -0.515 175.468 175.900 0.139 0.000 1.123 69 Y CA -1.139 57.106 58.100 0.242 0.000 1.046 69 Y CB 1.286 40.017 38.460 0.452 0.000 1.299 69 Y HN 1.207 nan 8.280 nan 0.000 0.464 70 G N 0.758 109.717 108.800 0.265 0.000 2.702 70 G HA2 0.498 4.451 3.960 -0.011 0.000 0.296 70 G HA3 0.498 4.451 3.960 -0.011 0.000 0.296 70 G C -2.806 172.042 174.900 -0.088 0.000 1.463 70 G CA -0.825 44.318 45.100 0.070 0.000 0.890 70 G HN 0.866 nan 8.290 nan 0.000 0.534 71 F N 1.030 120.720 119.950 -0.433 0.000 2.561 71 F HA 0.742 5.306 4.527 0.061 0.000 0.313 71 F C -0.704 174.813 175.800 -0.472 0.000 1.126 71 F CA -0.860 56.645 58.000 -0.824 0.000 0.918 71 F CB 1.923 39.984 39.000 -1.566 0.000 1.199 71 F HN 0.746 nan 8.300 nan 0.000 0.444 72 C N 6.096 124.631 119.300 -1.275 0.000 3.199 72 C HA 0.351 4.805 4.460 -0.011 0.000 0.392 72 C C -1.360 173.114 174.990 -0.859 0.000 1.050 72 C CA -0.783 57.749 59.018 -0.810 0.000 1.222 72 C CB 0.882 28.390 27.740 -0.388 0.000 1.595 72 C HN 0.966 nan 8.230 nan 0.000 0.560 73 D N 3.748 123.810 120.400 -0.563 0.000 2.697 73 D HA -0.153 4.481 4.640 -0.011 0.000 0.238 73 D C 0.349 176.413 176.300 -0.393 0.000 1.152 73 D CA 1.876 55.664 54.000 -0.354 0.000 0.666 73 D CB -0.616 40.042 40.800 -0.237 0.000 1.037 73 D HN 0.923 nan 8.370 nan 0.000 0.423 74 D N -1.852 118.264 120.400 -0.474 0.000 3.012 74 D HA -0.198 4.435 4.640 -0.011 0.000 0.222 74 D C -0.471 175.650 176.300 -0.298 0.000 1.167 74 D CA 0.985 54.878 54.000 -0.179 0.000 0.854 74 D CB -0.635 40.181 40.800 0.026 0.000 1.107 74 D HN 0.352 nan 8.370 nan 0.000 0.421 75 V N 0.179 119.677 119.914 -0.693 0.000 2.531 75 V HA 0.497 4.610 4.120 -0.011 0.000 0.301 75 V C -0.028 175.770 176.094 -0.494 0.000 1.034 75 V CA -0.856 61.182 62.300 -0.437 0.000 0.865 75 V CB 1.764 33.368 31.823 -0.365 0.000 0.995 75 V HN 0.078 nan 8.190 nan 0.000 0.424 76 W N 2.296 123.499 121.300 -0.161 0.000 2.433 76 W HA 0.653 5.304 4.660 -0.014 0.000 0.315 76 W C 0.220 176.467 176.519 -0.452 0.000 1.087 76 W CA -0.173 57.027 57.345 -0.242 0.000 1.205 76 W CB 2.066 31.438 29.460 -0.147 0.000 1.288 76 W HN 0.420 nan 8.180 nan 0.000 0.504 77 T N 4.362 118.732 114.554 -0.307 0.000 2.812 77 T HA 0.581 4.924 4.350 -0.011 0.000 0.282 77 T C -1.254 173.233 174.700 -0.355 0.000 0.990 77 T CA -0.481 61.468 62.100 -0.253 0.000 0.960 77 T CB 0.596 69.384 68.868 -0.134 0.000 0.948 77 T HN 0.015 nan 8.240 nan 0.000 0.438 78 F N 1.907 121.963 119.950 0.176 0.000 2.576 78 F HA 0.650 5.123 4.527 -0.090 0.000 0.313 78 F C -0.169 175.690 175.800 0.100 0.000 1.078 78 F CA -1.275 56.824 58.000 0.164 0.000 0.921 78 F CB 1.509 40.588 39.000 0.131 0.000 1.232 78 F HN 0.321 nan 8.300 nan 0.000 0.459 79 I N 3.509 124.250 120.570 0.286 0.000 2.411 79 I HA 0.435 4.598 4.170 -0.011 0.000 0.284 79 I C -1.137 175.069 176.117 0.149 0.000 1.012 79 I CA -0.816 60.584 61.300 0.167 0.000 1.119 79 I CB 1.558 39.621 38.000 0.106 0.000 1.261 79 I HN 0.214 nan 8.210 nan 0.000 0.448 80 V N 6.743 126.724 119.914 0.112 0.000 2.435 80 V HA 0.426 4.539 4.120 -0.011 0.000 0.290 80 V C 0.086 176.210 176.094 0.050 0.000 1.030 80 V CA -0.727 61.615 62.300 0.070 0.000 0.881 80 V CB 1.820 33.666 31.823 0.037 0.000 0.983 80 V HN 0.633 nan 8.190 nan 0.000 0.445 81 K N 2.620 123.044 120.400 0.040 0.000 2.221 81 K HA 0.467 4.780 4.320 -0.011 0.000 0.243 81 K C -0.128 176.484 176.600 0.020 0.000 0.968 81 K CA -0.925 55.381 56.287 0.031 0.000 0.846 81 K CB 0.937 33.456 32.500 0.032 0.000 1.141 81 K HN 0.659 nan 8.250 nan 0.000 0.434 82 N N 0.603 119.313 118.700 0.017 0.000 2.686 82 N HA -0.177 4.557 4.740 -0.011 0.000 0.261 82 N C -0.390 175.124 175.510 0.007 0.000 1.001 82 N CA 0.798 53.855 53.050 0.011 0.000 0.764 82 N CB -1.768 36.725 38.487 0.010 0.000 0.898 82 N HN 0.680 nan 8.380 nan 0.000 0.544 83 C N -1.474 117.831 119.300 0.008 0.000 2.505 83 C HA 0.730 5.183 4.460 -0.011 0.000 0.358 83 C C 0.306 175.297 174.990 0.001 0.000 1.226 83 C CA -1.033 57.986 59.018 0.001 0.000 1.900 83 C CB 1.767 29.507 27.740 -0.000 0.000 2.306 83 C HN 0.412 nan 8.230 nan 0.000 0.512 84 Q N 0.766 120.564 119.800 -0.004 0.000 2.333 84 Q HA 0.656 4.990 4.340 -0.011 0.000 0.267 84 Q C -1.305 174.691 176.000 -0.006 0.000 1.012 84 Q CA -0.505 55.295 55.803 -0.004 0.000 0.824 84 Q CB 2.393 31.128 28.738 -0.006 0.000 1.290 84 Q HN 0.680 nan 8.270 nan 0.000 0.449 85 V N 2.370 122.283 119.914 -0.002 0.000 2.384 85 V HA 0.347 4.460 4.120 -0.011 0.000 0.287 85 V C -0.242 175.851 176.094 -0.002 0.000 1.020 85 V CA -0.512 61.787 62.300 -0.002 0.000 0.850 85 V CB 1.764 33.590 31.823 0.005 0.000 0.987 85 V HN 0.762 nan 8.190 nan 0.000 0.436 86 T N 4.743 119.294 114.554 -0.005 0.000 2.767 86 T HA 0.537 4.880 4.350 -0.011 0.000 0.284 86 T C -0.235 174.464 174.700 -0.002 0.000 0.973 86 T CA -0.333 61.764 62.100 -0.004 0.000 0.996 86 T CB 1.460 70.323 68.868 -0.008 0.000 0.927 86 T HN 0.344 nan 8.240 nan 0.000 0.456 87 V N 4.908 124.822 119.914 0.000 0.000 2.370 87 V HA 0.483 4.597 4.120 -0.011 0.000 0.283 87 V C 0.047 176.141 176.094 0.000 0.000 1.023 87 V CA -0.794 61.507 62.300 0.002 0.000 0.857 87 V CB 1.122 32.948 31.823 0.004 0.000 0.985 87 V HN 0.964 nan 8.190 nan 0.000 0.443 88 E N 2.005 122.204 120.200 -0.000 0.000 2.293 88 E HA 0.773 5.117 4.350 -0.011 0.000 0.270 88 E C -0.665 175.935 176.600 -0.000 0.000 0.879 88 E CA -0.638 55.762 56.400 -0.001 0.000 0.756 88 E CB 2.366 32.064 29.700 -0.003 0.000 1.208 88 E HN 0.536 nan 8.360 nan 0.000 0.428 104 S N 0.197 115.897 115.700 0.000 0.000 2.456 104 S HA 0.754 5.217 4.470 -0.011 0.000 0.316 104 S C -0.904 173.696 174.600 0.001 0.000 1.089 104 S CA -0.370 57.830 58.200 0.001 0.000 1.101 104 S CB 0.941 64.143 63.200 0.002 0.000 0.995 104 S HN 0.119 nan 8.310 nan 0.000 0.468 105 V N 6.957 126.872 119.914 0.001 0.000 2.378 105 V HA 0.519 4.632 4.120 -0.011 0.000 0.288 105 V C -0.519 175.576 176.094 0.002 0.000 1.016 105 V CA -0.749 61.552 62.300 0.000 0.000 0.840 105 V CB 1.256 33.078 31.823 -0.001 0.000 0.994 105 V HN 0.733 nan 8.190 nan 0.000 0.431 106 I N 3.385 123.957 120.570 0.003 0.000 2.441 106 I HA 0.510 4.673 4.170 -0.011 0.000 0.295 106 I C 0.346 176.466 176.117 0.005 0.000 0.994 106 I CA -0.092 61.211 61.300 0.005 0.000 1.144 106 I CB 2.023 40.028 38.000 0.008 0.000 1.314 106 I HN 0.505 nan 8.210 nan 0.000 0.445 107 S N 4.778 120.482 115.700 0.006 0.000 2.475 107 S HA 0.753 5.216 4.470 -0.011 0.000 0.298 107 S C -0.281 174.325 174.600 0.009 0.000 1.119 107 S CA -0.602 57.602 58.200 0.006 0.000 1.085 107 S CB 2.184 65.387 63.200 0.005 0.000 1.028 107 S HN 0.340 nan 8.310 nan 0.000 0.489 108 V N 2.587 122.508 119.914 0.011 0.000 2.638 108 V HA 0.301 4.414 4.120 -0.011 0.000 0.306 108 V C 0.050 176.154 176.094 0.015 0.000 1.052 108 V CA -0.790 61.519 62.300 0.015 0.000 0.885 108 V CB 2.009 33.843 31.823 0.018 0.000 0.999 108 V HN 0.708 nan 8.190 nan 0.000 0.424 109 D N 1.813 122.222 120.400 0.016 0.000 2.097 109 D HA -0.025 4.608 4.640 -0.011 0.000 0.197 109 D C 0.755 177.068 176.300 0.021 0.000 0.984 109 D CA 1.526 55.536 54.000 0.017 0.000 0.826 109 D CB 0.342 41.151 40.800 0.015 0.000 0.973 109 D HN 0.571 nan 8.370 nan 0.000 0.460 110 K N -0.224 120.191 120.400 0.025 0.000 2.553 110 K HA 0.394 4.707 4.320 -0.011 0.000 0.250 110 K C -2.052 174.570 176.600 0.037 0.000 0.953 110 K CA -0.697 55.609 56.287 0.032 0.000 0.800 110 K CB 1.499 34.017 32.500 0.030 0.000 1.243 110 K HN -0.085 nan 8.250 nan 0.000 0.435 111 L N 3.942 125.192 121.223 0.047 0.000 2.381 111 L HA 0.547 4.880 4.340 -0.011 0.000 0.274 111 L C -1.143 175.773 176.870 0.076 0.000 0.988 111 L CA -0.380 54.492 54.840 0.054 0.000 0.824 111 L CB 1.681 43.770 42.059 0.049 0.000 1.263 111 L HN 0.707 nan 8.230 nan 0.000 0.410 112 R N 5.580 126.125 120.500 0.075 0.000 2.312 112 R HA 0.693 5.026 4.340 -0.011 0.000 0.311 112 R C -1.428 174.937 176.300 0.108 0.000 1.004 112 R CA -0.498 55.656 56.100 0.090 0.000 0.902 112 R CB 0.825 31.162 30.300 0.061 0.000 1.073 112 R HN 0.797 nan 8.270 nan 0.000 0.457 113 I N 4.893 125.561 120.570 0.162 0.000 2.436 113 I HA 0.298 4.461 4.170 -0.011 0.000 0.289 113 I C -0.814 175.396 176.117 0.155 0.000 1.010 113 I CA -1.129 60.285 61.300 0.189 0.000 1.098 113 I CB 2.184 40.370 38.000 0.310 0.000 1.266 113 I HN 0.322 nan 8.210 nan 0.000 0.434 114 V N 5.473 125.440 119.914 0.088 0.000 2.407 114 V HA 0.723 4.837 4.120 -0.011 0.000 0.291 114 V C -0.031 176.071 176.094 0.015 0.000 1.018 114 V CA -0.448 61.862 62.300 0.016 0.000 0.842 114 V CB 1.524 33.325 31.823 -0.036 0.000 0.996 114 V HN 0.824 nan 8.190 nan 0.000 0.426 115 A N 4.074 126.915 122.820 0.036 0.000 2.343 115 A HA 0.725 5.038 4.320 -0.011 0.000 0.308 115 A C -0.509 177.054 177.584 -0.035 0.000 1.092 115 A CA -0.360 51.704 52.037 0.045 0.000 0.751 115 A CB 1.169 20.285 19.000 0.193 0.000 1.203 115 A HN 0.788 nan 8.150 nan 0.000 0.452 116 C N 1.651 120.831 119.300 -0.200 0.000 2.364 116 C HA 0.415 4.868 4.460 -0.011 0.000 0.356 116 C C 0.841 175.742 174.990 -0.149 0.000 1.201 116 C CA -0.708 58.063 59.018 -0.413 0.000 2.227 116 C CB 0.741 27.746 27.740 -1.224 0.000 2.387 116 C HN 0.921 nan 8.230 nan 0.000 0.546 117 N N 1.332 120.023 118.700 -0.015 0.000 2.411 117 N HA -0.056 4.677 4.740 -0.011 0.000 0.261 117 N C 1.315 176.959 175.510 0.225 0.000 1.248 117 N CA 0.503 53.655 53.050 0.171 0.000 0.885 117 N CB 0.931 39.547 38.487 0.216 0.000 1.062 117 N HN 0.854 nan 8.380 nan 0.000 0.471 118 S N 2.980 118.794 115.700 0.191 0.000 2.442 118 S HA -0.085 4.378 4.470 -0.011 0.000 0.236 118 S C 0.407 175.113 174.600 0.177 0.000 1.007 118 S CA 0.946 59.263 58.200 0.194 0.000 0.965 118 S CB -0.010 63.274 63.200 0.140 0.000 0.773 118 S HN 0.542 nan 8.310 nan 0.000 0.504 119 K N 2.493 122.988 120.400 0.158 0.000 2.266 119 K HA 0.474 4.788 4.320 -0.011 0.000 0.274 119 K C -0.084 176.597 176.600 0.135 0.000 1.090 119 K CA -0.175 56.181 56.287 0.115 0.000 0.925 119 K CB 0.993 33.550 32.500 0.094 0.000 1.225 119 K HN 0.386 nan 8.250 nan 0.000 0.458 120 K N 1.399 121.851 120.400 0.086 0.000 2.185 120 K HA 0.337 4.650 4.320 -0.011 0.000 0.271 120 K C -0.091 176.507 176.600 -0.003 0.000 1.013 120 K CA -0.409 55.899 56.287 0.035 0.000 0.943 120 K CB 1.108 33.494 32.500 -0.190 0.000 0.998 120 K HN 0.512 nan 8.250 nan 0.000 0.468 121 S N 0.000 115.703 115.700 0.005 0.000 2.498 121 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 121 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 121 S CB 0.000 63.219 63.200 0.031 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517