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 2eh9_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKITKVYELG NEPERKLWVD RYLTFXEERG SPVSSLPAVG KKPLDLFRLY DATA SEQUENCE VCVKEIGGLA QVNKNKKWRE LATNLNVGTS SSAASSLKKQ YIQYLFAFEC DATA SEQUENCE KIERGEEPPP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.408 56.400 0.013 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 K N 0.669 121.079 120.400 0.017 0.000 2.258 3 K HA 0.140 4.461 4.320 0.002 0.000 0.264 3 K C 1.000 177.603 176.600 0.004 0.000 1.007 3 K CA -0.179 56.118 56.287 0.017 0.000 0.941 3 K CB 0.588 33.104 32.500 0.027 0.000 0.966 3 K HN 0.352 nan 8.250 nan 0.000 0.480 4 I N 2.551 123.120 120.570 -0.001 0.000 2.335 4 I HA -0.287 3.884 4.170 0.002 0.000 0.251 4 I C 2.102 178.151 176.117 -0.113 0.000 1.129 4 I CA 1.906 63.185 61.300 -0.034 0.000 1.402 4 I CB -0.546 37.449 38.000 -0.009 0.000 1.069 4 I HN 0.898 nan 8.210 nan 0.000 0.424 5 T N -1.708 112.813 114.554 -0.055 0.000 2.822 5 T HA -0.287 4.064 4.350 0.002 0.000 0.270 5 T C 1.953 176.639 174.700 -0.023 0.000 1.064 5 T CA 1.576 63.663 62.100 -0.021 0.000 1.131 5 T CB -0.541 68.441 68.868 0.190 0.000 0.858 5 T HN 0.259 nan 8.240 nan 0.000 0.483 6 K N 1.234 121.628 120.400 -0.010 0.000 2.218 6 K HA 0.005 4.326 4.320 0.002 0.000 0.205 6 K C 2.011 178.600 176.600 -0.019 0.000 1.046 6 K CA 1.108 57.404 56.287 0.013 0.000 0.933 6 K CB -1.140 31.364 32.500 0.007 0.000 0.728 6 K HN 0.323 nan 8.250 nan 0.000 0.454 7 V N 0.588 120.430 119.914 -0.120 0.000 3.186 7 V HA -0.174 3.947 4.120 0.002 0.000 0.270 7 V C 1.047 177.089 176.094 -0.086 0.000 1.149 7 V CA 1.362 63.595 62.300 -0.111 0.000 1.160 7 V CB -0.572 31.173 31.823 -0.131 0.000 0.758 7 V HN 0.433 nan 8.190 nan 0.000 0.516 8 Y N 0.764 121.084 120.300 0.034 0.000 2.457 8 Y HA -0.031 4.520 4.550 0.001 0.000 0.292 8 Y C 2.269 178.170 175.900 0.002 0.000 1.125 8 Y CA 1.055 59.160 58.100 0.009 0.000 1.254 8 Y CB 0.229 38.693 38.460 0.007 0.000 1.012 8 Y HN 0.520 nan 8.280 nan 0.000 0.555 9 E N -0.140 120.153 120.200 0.154 0.000 2.501 9 E HA 0.102 4.453 4.350 0.002 0.000 0.200 9 E C 0.981 177.621 176.600 0.066 0.000 1.016 9 E CA 0.090 56.548 56.400 0.096 0.000 0.921 9 E CB -0.238 29.511 29.700 0.082 0.000 1.034 9 E HN 0.476 nan 8.360 nan 0.000 0.468 10 L N 0.725 121.985 121.223 0.063 0.000 2.554 10 L HA 0.259 4.600 4.340 0.002 0.000 0.226 10 L C 1.018 177.927 176.870 0.065 0.000 1.137 10 L CA 0.494 55.366 54.840 0.053 0.000 0.863 10 L CB 0.169 42.257 42.059 0.047 0.000 0.985 10 L HN 0.244 nan 8.230 nan 0.000 0.451 11 G N -0.694 108.150 108.800 0.074 0.000 2.687 11 G HA2 0.201 4.162 3.960 0.002 0.000 0.291 11 G HA3 0.201 4.162 3.960 0.002 0.000 0.291 11 G C -0.215 174.722 174.900 0.061 0.000 1.420 11 G CA -0.323 44.825 45.100 0.081 0.000 0.796 11 G HN 0.022 nan 8.290 nan 0.000 0.485 12 N N -0.753 117.983 118.700 0.061 0.000 2.171 12 N HA 0.062 4.803 4.740 0.002 0.000 0.212 12 N C -0.286 175.250 175.510 0.044 0.000 1.184 12 N CA -0.097 52.979 53.050 0.043 0.000 0.888 12 N CB 0.835 39.344 38.487 0.037 0.000 1.038 12 N HN 0.479 nan 8.380 nan 0.000 0.517 13 E N 2.001 122.244 120.200 0.072 0.000 2.534 13 E HA 0.020 4.371 4.350 0.002 0.000 0.264 13 E C -1.532 175.086 176.600 0.030 0.000 0.981 13 E CA -0.815 55.640 56.400 0.091 0.000 0.948 13 E CB 0.414 30.253 29.700 0.232 0.000 0.934 13 E HN 0.154 nan 8.360 nan 0.000 0.459 14 P HA -0.182 nan 4.420 nan 0.000 0.216 14 P C 0.719 178.027 177.300 0.014 0.000 1.153 14 P CA 1.089 64.206 63.100 0.027 0.000 0.848 14 P CB 0.198 31.923 31.700 0.043 0.000 0.787 15 E N -0.021 120.205 120.200 0.043 0.000 2.502 15 E HA -0.096 4.255 4.350 0.002 0.000 0.194 15 E C 1.832 178.349 176.600 -0.138 0.000 1.062 15 E CA 0.249 56.682 56.400 0.056 0.000 0.867 15 E CB -0.554 29.266 29.700 0.200 0.000 0.888 15 E HN 0.259 nan 8.360 nan 0.000 0.510 16 R N 1.504 121.756 120.500 -0.412 0.000 2.070 16 R HA -0.118 4.223 4.340 0.002 0.000 0.232 16 R C 2.241 178.399 176.300 -0.237 0.000 1.138 16 R CA 1.252 56.837 56.100 -0.859 0.000 0.936 16 R CB -0.033 29.900 30.300 -0.611 0.000 0.839 16 R HN -0.107 nan 8.270 nan 0.000 0.429 17 K N 0.757 121.136 120.400 -0.035 0.000 2.044 17 K HA -0.194 4.127 4.320 0.002 0.000 0.210 17 K C 2.081 178.760 176.600 0.131 0.000 1.049 17 K CA 1.416 57.767 56.287 0.108 0.000 0.927 17 K CB -0.554 31.928 32.500 -0.030 0.000 0.713 17 K HN 0.220 nan 8.250 nan 0.000 0.443 18 L N -0.210 121.063 121.223 0.083 0.000 2.056 18 L HA -0.126 4.215 4.340 0.002 0.000 0.207 18 L C 2.187 179.147 176.870 0.150 0.000 1.078 18 L CA 1.714 56.614 54.840 0.101 0.000 0.749 18 L CB -0.744 41.371 42.059 0.094 0.000 0.901 18 L HN 0.337 nan 8.230 nan 0.000 0.433 19 W N -0.660 120.661 121.300 0.034 0.000 2.355 19 W HA -0.188 4.473 4.660 0.002 0.000 0.309 19 W C 2.264 178.853 176.519 0.117 0.000 1.206 19 W CA 2.408 59.826 57.345 0.122 0.000 1.284 19 W CB -0.319 29.283 29.460 0.236 0.000 1.145 19 W HN -0.036 nan 8.180 nan 0.000 0.502 20 V N 1.231 121.355 119.914 0.350 0.000 2.255 20 V HA -0.348 3.773 4.120 0.002 0.000 0.247 20 V C 2.023 178.138 176.094 0.035 0.000 1.051 20 V CA 2.482 64.911 62.300 0.215 0.000 1.018 20 V CB -0.995 30.967 31.823 0.230 0.000 0.641 20 V HN 0.101 nan 8.190 nan 0.000 0.445 21 D N -0.581 119.884 120.400 0.108 0.000 2.178 21 D HA -0.152 4.489 4.640 0.002 0.000 0.202 21 D C 2.289 178.550 176.300 -0.066 0.000 0.974 21 D CA 0.996 55.026 54.000 0.049 0.000 0.841 21 D CB -0.272 40.577 40.800 0.081 0.000 0.953 21 D HN 0.222 nan 8.370 nan 0.000 0.478 22 R N 0.045 120.481 120.500 -0.106 0.000 2.075 22 R HA -0.162 4.179 4.340 0.002 0.000 0.232 22 R C 2.182 178.293 176.300 -0.315 0.000 1.126 22 R CA 1.097 57.115 56.100 -0.137 0.000 0.963 22 R CB -1.071 29.173 30.300 -0.092 0.000 0.858 22 R HN 0.249 nan 8.270 nan 0.000 0.435 23 Y N 0.484 120.316 120.300 -0.781 0.000 2.145 23 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 23 Y C 1.688 177.259 175.900 -0.549 0.000 1.145 23 Y CA 1.840 59.253 58.100 -1.144 0.000 1.148 23 Y CB -0.317 37.172 38.460 -1.620 0.000 0.981 23 Y HN 0.056 nan 8.280 nan 0.000 0.507 24 L N -0.747 120.177 121.223 -0.498 0.000 2.131 24 L HA -0.218 4.123 4.340 0.002 0.000 0.210 24 L C 2.270 178.944 176.870 -0.327 0.000 1.092 24 L CA 1.733 56.326 54.840 -0.411 0.000 0.759 24 L CB -0.893 41.075 42.059 -0.152 0.000 0.903 24 L HN 0.222 nan 8.230 nan 0.000 0.435 25 T N -0.405 114.010 114.554 -0.233 0.000 2.821 25 T HA -0.123 4.228 4.350 0.002 0.000 0.267 25 T C 0.698 175.309 174.700 -0.149 0.000 1.046 25 T CA 0.519 62.531 62.100 -0.146 0.000 1.139 25 T CB -0.261 68.562 68.868 -0.075 0.000 0.871 25 T HN 0.103 nan 8.240 nan 0.000 0.454 29 E N 2.232 122.279 120.200 -0.255 0.000 2.118 29 E HA -0.206 4.145 4.350 0.002 0.000 0.195 29 E C 1.885 178.332 176.600 -0.254 0.000 0.992 29 E CA 1.744 58.016 56.400 -0.213 0.000 0.804 29 E CB 0.032 29.634 29.700 -0.163 0.000 0.741 29 E HN 0.153 nan 8.360 nan 0.000 0.458 30 R N -0.821 119.435 120.500 -0.406 0.000 2.310 30 R HA 0.165 4.506 4.340 0.002 0.000 0.202 30 R C 1.166 177.318 176.300 -0.246 0.000 0.933 30 R CA 0.685 56.573 56.100 -0.353 0.000 1.054 30 R CB 0.231 30.210 30.300 -0.535 0.000 0.985 30 R HN 0.213 nan 8.270 nan 0.000 0.489 31 G N 0.952 109.619 108.800 -0.222 0.000 2.157 31 G HA2 -0.295 3.666 3.960 0.002 0.000 0.239 31 G HA3 -0.295 3.666 3.960 0.002 0.000 0.239 31 G C 0.179 174.984 174.900 -0.159 0.000 0.982 31 G CA 0.245 45.249 45.100 -0.160 0.000 0.650 31 G HN 0.512 nan 8.290 nan 0.000 0.527 32 S N 0.607 116.184 115.700 -0.206 0.000 2.139 32 S HA 0.597 5.068 4.470 0.002 0.000 0.183 32 S C -1.627 172.860 174.600 -0.188 0.000 1.473 32 S CA -0.718 57.373 58.200 -0.182 0.000 1.263 32 S CB 1.691 64.777 63.200 -0.191 0.000 1.170 32 S HN 0.452 nan 8.310 nan 0.000 0.430 33 P HA 0.117 nan 4.420 nan 0.000 0.265 33 P C -0.598 176.651 177.300 -0.085 0.000 1.187 33 P CA -0.125 62.891 63.100 -0.139 0.000 0.766 33 P CB 0.791 32.429 31.700 -0.104 0.000 0.820 34 V N 2.931 122.807 119.914 -0.063 0.000 2.328 34 V HA 0.098 4.219 4.120 0.002 0.000 0.278 34 V C 1.493 177.607 176.094 0.035 0.000 1.021 34 V CA 0.228 62.555 62.300 0.045 0.000 0.838 34 V CB 0.716 32.627 31.823 0.147 0.000 0.999 34 V HN 0.765 nan 8.190 nan 0.000 0.447 35 S N 2.324 118.048 115.700 0.041 0.000 2.499 35 S HA 0.161 4.632 4.470 0.002 0.000 0.225 35 S C 0.785 175.407 174.600 0.037 0.000 1.050 35 S CA -0.220 57.996 58.200 0.027 0.000 0.928 35 S CB 0.321 63.531 63.200 0.016 0.000 0.803 35 S HN 0.529 nan 8.310 nan 0.000 0.506 36 S N 2.754 118.489 115.700 0.058 0.000 2.509 36 S HA 0.514 4.985 4.470 0.002 0.000 0.297 36 S C -0.582 174.045 174.600 0.044 0.000 1.118 36 S CA -0.742 57.487 58.200 0.049 0.000 1.074 36 S CB 1.358 64.591 63.200 0.056 0.000 1.038 36 S HN 0.410 nan 8.310 nan 0.000 0.498 37 L N 4.192 125.419 121.223 0.006 0.000 2.462 37 L HA 0.317 4.658 4.340 0.002 0.000 0.272 37 L C -2.368 174.463 176.870 -0.066 0.000 1.166 37 L CA -1.408 53.412 54.840 -0.034 0.000 0.880 37 L CB 0.102 42.141 42.059 -0.033 0.000 1.142 37 L HN 0.377 nan 8.230 nan 0.000 0.473 38 P HA 0.262 nan 4.420 nan 0.000 0.269 38 P C -1.202 176.013 177.300 -0.142 0.000 1.217 38 P CA -0.157 62.770 63.100 -0.289 0.000 0.783 38 P CB 0.740 31.950 31.700 -0.816 0.000 0.898 39 A N 0.907 123.679 122.820 -0.080 0.000 2.572 39 A HA 0.575 4.896 4.320 0.002 0.000 0.295 39 A C -1.466 176.113 177.584 -0.008 0.000 1.072 39 A CA -0.518 51.499 52.037 -0.033 0.000 0.691 39 A CB 1.266 20.260 19.000 -0.009 0.000 1.291 39 A HN 0.262 nan 8.150 nan 0.000 0.404 40 V N 2.696 122.610 119.914 -0.000 0.000 2.293 40 V HA 0.590 4.711 4.120 0.002 0.000 0.275 40 V C 1.126 177.227 176.094 0.011 0.000 1.021 40 V CA 1.036 63.343 62.300 0.011 0.000 0.815 40 V CB -0.147 31.686 31.823 0.016 0.000 1.025 40 V HN 2.326 nan 8.190 nan 0.000 0.448 41 G N 4.996 113.804 108.800 0.013 0.000 2.720 41 G HA2 -0.353 3.608 3.960 0.002 0.000 0.293 41 G HA3 -0.353 3.608 3.960 0.002 0.000 0.293 41 G C 1.032 175.938 174.900 0.011 0.000 1.256 41 G CA 0.866 45.973 45.100 0.012 0.000 0.974 41 G HN 0.723 nan 8.290 nan 0.000 0.551 42 K N 0.953 121.359 120.400 0.010 0.000 2.350 42 K HA 0.237 4.558 4.320 0.002 0.000 0.196 42 K C 0.535 177.139 176.600 0.007 0.000 1.084 42 K CA 0.471 56.763 56.287 0.009 0.000 0.967 42 K CB 0.169 32.674 32.500 0.009 0.000 0.950 42 K HN 0.372 nan 8.250 nan 0.000 0.512 43 K N 2.707 123.111 120.400 0.007 0.000 2.350 43 K HA 0.154 4.475 4.320 0.002 0.000 0.279 43 K C -2.566 174.033 176.600 -0.001 0.000 1.027 43 K CA -1.882 54.408 56.287 0.005 0.000 0.969 43 K CB 0.785 33.290 32.500 0.008 0.000 0.954 43 K HN 0.040 nan 8.250 nan 0.000 0.474 44 P HA -0.012 nan 4.420 nan 0.000 0.268 44 P C -1.148 176.142 177.300 -0.017 0.000 1.204 44 P CA -0.396 62.697 63.100 -0.012 0.000 0.768 44 P CB 0.488 32.185 31.700 -0.005 0.000 0.842 45 L N 3.625 124.824 121.223 -0.039 0.000 2.280 45 L HA 0.354 4.695 4.340 0.002 0.000 0.287 45 L C -0.236 176.609 176.870 -0.042 0.000 1.023 45 L CA -0.405 54.411 54.840 -0.040 0.000 0.819 45 L CB 0.588 42.605 42.059 -0.070 0.000 1.212 45 L HN 0.177 nan 8.230 nan 0.000 0.420 46 D N 4.821 125.213 120.400 -0.014 0.000 2.416 46 D HA 0.051 4.692 4.640 0.002 0.000 0.240 46 D C 1.187 177.479 176.300 -0.014 0.000 1.250 46 D CA 0.234 54.234 54.000 -0.000 0.000 0.967 46 D CB 0.474 41.285 40.800 0.018 0.000 1.059 46 D HN 0.669 nan 8.370 nan 0.000 0.512 47 L N 3.206 124.413 121.223 -0.026 0.000 2.131 47 L HA -0.158 4.183 4.340 0.002 0.000 0.210 47 L C 2.033 178.801 176.870 -0.168 0.000 1.092 47 L CA 0.646 55.459 54.840 -0.044 0.000 0.759 47 L CB -0.406 41.618 42.059 -0.057 0.000 0.903 47 L HN 0.379 nan 8.230 nan 0.000 0.435 48 F N 1.267 120.982 119.950 -0.391 0.000 2.075 48 F HA -0.232 4.295 4.527 0.001 0.000 0.297 48 F C 2.770 178.286 175.800 -0.474 0.000 1.113 48 F CA 1.687 59.214 58.000 -0.790 0.000 1.218 48 F CB -0.268 38.472 39.000 -0.433 0.000 0.984 48 F HN -0.130 nan 8.300 nan 0.000 0.472 49 R N 0.717 120.987 120.500 -0.382 0.000 2.096 49 R HA -0.134 4.207 4.340 0.002 0.000 0.235 49 R C 2.104 178.230 176.300 -0.291 0.000 1.127 49 R CA 1.704 57.565 56.100 -0.398 0.000 0.968 49 R CB -1.300 28.912 30.300 -0.146 0.000 0.861 49 R HN 0.458 nan 8.270 nan 0.000 0.440 50 L N -0.157 120.979 121.223 -0.146 0.000 2.012 50 L HA -0.151 4.190 4.340 0.002 0.000 0.210 50 L C 2.019 178.898 176.870 0.015 0.000 1.073 50 L CA 1.984 56.820 54.840 -0.007 0.000 0.748 50 L CB -1.094 41.045 42.059 0.133 0.000 0.891 50 L HN 0.356 nan 8.230 nan 0.000 0.431 51 Y N -0.653 119.560 120.300 -0.145 0.000 2.145 51 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 51 Y C 2.303 178.100 175.900 -0.172 0.000 1.145 51 Y CA 2.274 60.347 58.100 -0.044 0.000 1.148 51 Y CB -0.566 37.796 38.460 -0.164 0.000 0.981 51 Y HN 0.025 nan 8.280 nan 0.000 0.507 52 V N -0.879 118.749 119.914 -0.477 0.000 2.343 52 V HA -0.368 3.753 4.120 0.002 0.000 0.247 52 V C 2.540 178.401 176.094 -0.389 0.000 1.051 52 V CA 1.966 63.965 62.300 -0.501 0.000 1.036 52 V CB -1.050 30.404 31.823 -0.615 0.000 0.654 52 V HN 0.642 nan 8.190 nan 0.000 0.451 53 C N -0.940 118.165 119.300 -0.325 0.000 2.450 53 C HA -0.033 4.428 4.460 0.002 0.000 0.279 53 C C 2.742 177.559 174.990 -0.287 0.000 1.335 53 C CA 0.365 59.226 59.018 -0.262 0.000 1.749 53 C CB -0.686 26.927 27.740 -0.213 0.000 1.963 53 C HN 0.429 nan 8.230 nan 0.000 0.501 54 V N 1.283 121.011 119.914 -0.310 0.000 2.427 54 V HA -0.210 3.911 4.120 0.002 0.000 0.248 54 V C 2.575 178.473 176.094 -0.327 0.000 1.051 54 V CA 1.938 64.015 62.300 -0.373 0.000 1.048 54 V CB -0.598 30.968 31.823 -0.428 0.000 0.666 54 V HN 0.584 nan 8.190 nan 0.000 0.456 55 K N 0.059 120.235 120.400 -0.373 0.000 2.097 55 K HA -0.207 4.114 4.320 0.002 0.000 0.205 55 K C 2.082 178.542 176.600 -0.232 0.000 1.050 55 K CA 1.663 57.750 56.287 -0.334 0.000 0.938 55 K CB -0.060 32.150 32.500 -0.483 0.000 0.718 55 K HN 0.551 nan 8.250 nan 0.000 0.442 56 E N 0.532 120.593 120.200 -0.231 0.000 2.051 56 E HA -0.185 4.166 4.350 0.002 0.000 0.192 56 E C 1.980 178.481 176.600 -0.165 0.000 0.991 56 E CA 1.516 57.811 56.400 -0.175 0.000 0.799 56 E CB -0.085 29.513 29.700 -0.170 0.000 0.748 56 E HN 0.342 nan 8.360 nan 0.000 0.449 57 I N -0.662 119.787 120.570 -0.202 0.000 2.493 57 I HA -0.125 4.046 4.170 0.002 0.000 0.254 57 I C 1.553 177.569 176.117 -0.168 0.000 1.160 57 I CA 1.083 62.263 61.300 -0.200 0.000 1.445 57 I CB 0.055 37.891 38.000 -0.273 0.000 1.086 57 I HN 0.351 nan 8.210 nan 0.000 0.433 58 G N 0.208 108.911 108.800 -0.162 0.000 2.173 58 G HA2 0.121 4.082 3.960 0.002 0.000 0.142 58 G HA3 0.121 4.082 3.960 0.002 0.000 0.142 58 G C 0.473 175.323 174.900 -0.084 0.000 1.019 58 G CA -0.412 44.622 45.100 -0.111 0.000 0.699 58 G HN 0.919 nan 8.290 nan 0.000 0.495 59 G N -1.444 107.286 108.800 -0.117 0.000 2.603 59 G HA2 0.207 4.168 3.960 0.002 0.000 0.686 59 G HA3 0.207 4.168 3.960 0.002 0.000 0.686 59 G C 0.603 175.472 174.900 -0.051 0.000 1.286 59 G CA 0.120 45.203 45.100 -0.029 0.000 0.871 59 G HN 1.597 nan 8.290 nan 0.000 0.568 60 L N 0.711 121.999 121.223 0.108 0.000 1.997 60 L HA 0.035 4.376 4.340 0.002 0.000 0.216 60 L C 3.203 180.118 176.870 0.075 0.000 1.074 60 L CA 3.847 58.761 54.840 0.124 0.000 0.763 60 L CB -1.092 41.161 42.059 0.323 0.000 0.890 60 L HN 1.883 nan 8.230 nan 0.000 0.434 61 A N -1.419 121.451 122.820 0.084 0.000 1.908 61 A HA -0.244 4.077 4.320 0.002 0.000 0.218 61 A C 2.167 179.747 177.584 -0.008 0.000 1.181 61 A CA 1.828 53.892 52.037 0.045 0.000 0.627 61 A CB -0.597 18.438 19.000 0.058 0.000 0.818 61 A HN 0.670 nan 8.150 nan 0.000 0.445 62 Q N -0.426 119.346 119.800 -0.047 0.000 2.123 62 Q HA -0.062 4.279 4.340 0.002 0.000 0.199 62 Q C 2.341 178.234 176.000 -0.179 0.000 0.966 62 Q CA 1.480 57.224 55.803 -0.098 0.000 0.845 62 Q CB -0.757 27.918 28.738 -0.106 0.000 0.907 62 Q HN 0.502 nan 8.270 nan 0.000 0.439 63 V N 2.154 121.896 119.914 -0.286 0.000 2.407 63 V HA -0.243 3.878 4.120 0.002 0.000 0.248 63 V C 1.920 177.775 176.094 -0.397 0.000 1.055 63 V CA 1.652 63.623 62.300 -0.549 0.000 1.049 63 V CB -0.585 30.580 31.823 -1.097 0.000 0.662 63 V HN 0.318 nan 8.190 nan 0.000 0.455 64 N N 0.513 119.157 118.700 -0.093 0.000 2.058 64 N HA -0.184 4.557 4.740 0.002 0.000 0.191 64 N C 1.879 177.393 175.510 0.005 0.000 1.037 64 N CA 1.655 54.758 53.050 0.089 0.000 0.848 64 N CB -0.431 38.141 38.487 0.142 0.000 1.021 64 N HN 0.493 nan 8.380 nan 0.000 0.422 65 K N 0.800 121.185 120.400 -0.025 0.000 2.074 65 K HA -0.060 4.261 4.320 0.002 0.000 0.209 65 K C 0.771 177.340 176.600 -0.051 0.000 1.048 65 K CA 1.210 57.479 56.287 -0.029 0.000 0.926 65 K CB 0.024 32.505 32.500 -0.033 0.000 0.713 65 K HN 0.133 nan 8.250 nan 0.000 0.444 66 N N 1.154 119.797 118.700 -0.094 0.000 2.398 66 N HA -0.028 4.713 4.740 0.002 0.000 0.188 66 N C -0.653 174.793 175.510 -0.107 0.000 1.122 66 N CA 0.339 53.326 53.050 -0.104 0.000 0.866 66 N CB 0.463 38.868 38.487 -0.136 0.000 0.970 66 N HN 0.087 nan 8.380 nan 0.000 0.462 67 K N 0.629 120.974 120.400 -0.092 0.000 3.278 67 K HA -0.172 4.149 4.320 0.002 0.000 0.270 67 K C 0.288 176.826 176.600 -0.103 0.000 0.955 67 K CA 0.397 56.654 56.287 -0.049 0.000 0.723 67 K CB -1.228 31.267 32.500 -0.008 0.000 1.382 67 K HN 0.254 nan 8.250 nan 0.000 0.461 68 K N -1.359 118.885 120.400 -0.260 0.000 2.358 68 K HA 0.068 4.389 4.320 0.002 0.000 0.197 68 K C 1.515 177.946 176.600 -0.283 0.000 1.025 68 K CA 0.164 56.279 56.287 -0.288 0.000 1.104 68 K CB 0.093 32.369 32.500 -0.373 0.000 0.855 68 K HN 0.358 nan 8.250 nan 0.000 0.531 69 W N 1.504 122.770 121.300 -0.056 0.000 2.342 69 W HA -0.100 4.561 4.660 0.001 0.000 0.297 69 W C 2.409 178.908 176.519 -0.033 0.000 1.213 69 W CA 0.770 58.087 57.345 -0.047 0.000 1.251 69 W CB -0.066 29.373 29.460 -0.035 0.000 1.136 69 W HN 0.102 nan 8.180 nan 0.000 0.526 70 R N 0.667 121.272 120.500 0.174 0.000 2.073 70 R HA -0.158 4.183 4.340 0.002 0.000 0.229 70 R C 2.114 178.444 176.300 0.051 0.000 1.120 70 R CA 1.747 57.908 56.100 0.102 0.000 0.967 70 R CB -0.365 29.975 30.300 0.067 0.000 0.862 70 R HN 0.195 nan 8.270 nan 0.000 0.436 71 E N 0.324 120.529 120.200 0.008 0.000 2.077 71 E HA -0.192 4.159 4.350 0.002 0.000 0.193 71 E C 1.938 178.525 176.600 -0.022 0.000 0.989 71 E CA 1.081 57.468 56.400 -0.023 0.000 0.800 71 E CB 0.011 29.674 29.700 -0.061 0.000 0.746 71 E HN 0.337 nan 8.360 nan 0.000 0.452 72 L N 0.282 121.489 121.223 -0.026 0.000 2.056 72 L HA -0.148 4.193 4.340 0.002 0.000 0.207 72 L C 2.697 179.596 176.870 0.048 0.000 1.078 72 L CA 1.010 55.842 54.840 -0.013 0.000 0.749 72 L CB -0.534 41.506 42.059 -0.032 0.000 0.901 72 L HN 0.212 nan 8.230 nan 0.000 0.433 73 A N -0.304 122.574 122.820 0.097 0.000 1.908 73 A HA -0.208 4.113 4.320 0.002 0.000 0.218 73 A C 2.361 179.972 177.584 0.045 0.000 1.181 73 A CA 2.392 54.481 52.037 0.087 0.000 0.627 73 A CB -0.891 18.168 19.000 0.099 0.000 0.818 73 A HN 0.394 nan 8.150 nan 0.000 0.445 74 T N 0.737 115.310 114.554 0.032 0.000 2.708 74 T HA -0.128 4.223 4.350 0.002 0.000 0.266 74 T C 1.809 176.512 174.700 0.006 0.000 1.037 74 T CA 1.537 63.646 62.100 0.016 0.000 1.146 74 T CB -0.423 68.450 68.868 0.008 0.000 0.865 74 T HN 0.511 nan 8.240 nan 0.000 0.435 75 N N 1.255 119.953 118.700 -0.003 0.000 2.223 75 N HA 0.026 4.767 4.740 0.002 0.000 0.185 75 N C 1.513 177.019 175.510 -0.007 0.000 1.016 75 N CA 0.730 53.772 53.050 -0.013 0.000 0.863 75 N CB -0.389 38.078 38.487 -0.032 0.000 0.983 75 N HN 0.358 nan 8.380 nan 0.000 0.429 76 L N 0.251 121.477 121.223 0.005 0.000 2.591 76 L HA 0.153 4.494 4.340 0.002 0.000 0.228 76 L C -0.105 176.773 176.870 0.013 0.000 1.133 76 L CA -0.017 54.829 54.840 0.010 0.000 0.880 76 L CB -0.255 41.819 42.059 0.024 0.000 1.033 76 L HN 0.080 nan 8.230 nan 0.000 0.450 77 N N 0.433 119.141 118.700 0.013 0.000 2.727 77 N HA -0.135 4.606 4.740 0.002 0.000 0.251 77 N C 0.180 175.699 175.510 0.016 0.000 1.040 77 N CA 1.051 54.108 53.050 0.013 0.000 0.712 77 N CB -1.039 37.454 38.487 0.010 0.000 0.912 77 N HN 0.298 nan 8.380 nan 0.000 0.545 78 V N -2.969 116.958 119.914 0.022 0.000 2.991 78 V HA 0.724 4.845 4.120 0.002 0.000 0.355 78 V C 0.844 176.952 176.094 0.024 0.000 1.384 78 V CA 0.373 62.687 62.300 0.022 0.000 1.171 78 V CB 0.740 32.579 31.823 0.027 0.000 1.190 78 V HN 0.716 nan 8.190 nan 0.000 0.540 79 G N 0.790 109.604 108.800 0.022 0.000 2.525 79 G HA2 0.183 4.144 3.960 0.002 0.000 0.685 79 G HA3 0.183 4.144 3.960 0.002 0.000 0.685 79 G C 0.014 174.929 174.900 0.026 0.000 1.285 79 G CA 0.269 45.382 45.100 0.022 0.000 0.849 79 G HN 1.268 nan 8.290 nan 0.000 0.653 80 T N -2.637 111.930 114.554 0.022 0.000 3.043 80 T HA 0.564 4.915 4.350 0.002 0.000 0.272 80 T C 1.339 176.053 174.700 0.024 0.000 0.990 80 T CA 1.161 63.275 62.100 0.023 0.000 0.897 80 T CB 0.017 68.894 68.868 0.015 0.000 1.111 80 T HN 1.918 nan 8.240 nan 0.000 0.529 81 S N 0.927 116.641 115.700 0.023 0.000 2.655 81 S HA 0.444 4.915 4.470 0.002 0.000 0.265 81 S C 1.227 175.843 174.600 0.027 0.000 1.240 81 S CA -0.412 57.800 58.200 0.021 0.000 0.986 81 S CB 1.220 64.429 63.200 0.015 0.000 0.985 81 S HN 0.094 nan 8.310 nan 0.000 0.562 82 S N 0.591 116.305 115.700 0.023 0.000 2.428 82 S HA -0.057 4.414 4.470 0.002 0.000 0.230 82 S C 2.036 176.646 174.600 0.017 0.000 1.014 82 S CA 1.003 59.219 58.200 0.027 0.000 0.957 82 S CB -0.564 62.649 63.200 0.021 0.000 0.784 82 S HN 0.763 nan 8.310 nan 0.000 0.499 83 S N 1.523 117.230 115.700 0.011 0.000 2.368 83 S HA -0.020 4.451 4.470 0.002 0.000 0.224 83 S C 2.074 176.675 174.600 0.001 0.000 1.029 83 S CA 1.098 59.299 58.200 0.002 0.000 0.988 83 S CB -0.370 62.832 63.200 0.003 0.000 0.838 83 S HN 0.540 nan 8.310 nan 0.000 0.462 84 A N 1.275 124.103 122.820 0.013 0.000 1.898 84 A HA 0.225 4.546 4.320 0.002 0.000 0.216 84 A C 2.435 180.033 177.584 0.024 0.000 1.181 84 A CA 1.775 53.823 52.037 0.018 0.000 0.620 84 A CB -1.313 17.703 19.000 0.028 0.000 0.819 84 A HN 0.712 nan 8.150 nan 0.000 0.442 85 A N -0.599 122.246 122.820 0.043 0.000 1.902 85 A HA -0.071 4.250 4.320 0.002 0.000 0.217 85 A C 2.449 180.010 177.584 -0.037 0.000 1.181 85 A CA 2.082 54.167 52.037 0.081 0.000 0.623 85 A CB -0.852 18.228 19.000 0.133 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.443 86 S N 0.014 115.678 115.700 -0.060 0.000 2.368 86 S HA -0.107 4.364 4.470 0.002 0.000 0.225 86 S C 2.305 176.809 174.600 -0.161 0.000 1.030 86 S CA 1.439 59.560 58.200 -0.131 0.000 0.999 86 S CB -0.277 62.881 63.200 -0.071 0.000 0.844 86 S HN 0.634 nan 8.310 nan 0.000 0.459 87 S N 1.570 117.216 115.700 -0.090 0.000 2.368 87 S HA -0.029 4.442 4.470 0.002 0.000 0.225 87 S C 1.803 176.349 174.600 -0.090 0.000 1.030 87 S CA 0.838 58.997 58.200 -0.068 0.000 0.999 87 S CB -0.425 62.762 63.200 -0.023 0.000 0.844 87 S HN 0.347 nan 8.310 nan 0.000 0.459 88 L N 2.339 123.506 121.223 -0.094 0.000 2.046 88 L HA -0.042 4.299 4.340 0.002 0.000 0.208 88 L C 2.150 178.829 176.870 -0.319 0.000 1.077 88 L CA 1.886 56.683 54.840 -0.072 0.000 0.747 88 L CB -0.596 41.510 42.059 0.078 0.000 0.896 88 L HN 0.173 nan 8.230 nan 0.000 0.432 89 K N -0.497 119.440 120.400 -0.771 0.000 2.097 89 K HA -0.221 4.100 4.320 0.002 0.000 0.206 89 K C 2.112 178.419 176.600 -0.488 0.000 1.049 89 K CA 1.636 57.124 56.287 -1.331 0.000 0.933 89 K CB -0.055 31.543 32.500 -1.502 0.000 0.717 89 K HN 0.352 nan 8.250 nan 0.000 0.442 90 K N 0.006 120.242 120.400 -0.274 0.000 2.057 90 K HA -0.121 4.200 4.320 0.002 0.000 0.206 90 K C 2.344 178.956 176.600 0.021 0.000 1.050 90 K CA 1.253 57.480 56.287 -0.100 0.000 0.935 90 K CB -0.000 32.459 32.500 -0.068 0.000 0.715 90 K HN 0.175 nan 8.250 nan 0.000 0.439 91 Q N -0.108 119.729 119.800 0.062 0.000 2.124 91 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 91 Q C 1.987 178.163 176.000 0.293 0.000 0.977 91 Q CA 1.411 57.351 55.803 0.229 0.000 0.850 91 Q CB -0.416 28.417 28.738 0.157 0.000 0.901 91 Q HN 0.425 nan 8.270 nan 0.000 0.429 92 Y N 1.129 121.498 120.300 0.114 0.000 2.145 92 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 92 Y C 2.108 178.181 175.900 0.287 0.000 1.145 92 Y CA 1.350 59.591 58.100 0.235 0.000 1.148 92 Y CB -0.281 38.338 38.460 0.265 0.000 0.981 92 Y HN -0.005 nan 8.280 nan 0.000 0.507 93 I N 0.035 120.754 120.570 0.249 0.000 2.179 93 I HA -0.366 3.805 4.170 0.002 0.000 0.242 93 I C 2.338 178.548 176.117 0.154 0.000 1.088 93 I CA 1.782 63.205 61.300 0.206 0.000 1.357 93 I CB -0.473 37.578 38.000 0.085 0.000 1.051 93 I HN 0.344 nan 8.210 nan 0.000 0.409 94 Q N -0.589 119.271 119.800 0.100 0.000 2.123 94 Q HA -0.174 4.167 4.340 0.002 0.000 0.199 94 Q C 1.875 177.821 176.000 -0.089 0.000 0.966 94 Q CA 1.581 57.373 55.803 -0.018 0.000 0.845 94 Q CB 0.001 28.675 28.738 -0.106 0.000 0.907 94 Q HN 0.545 nan 8.270 nan 0.000 0.439 95 Y N -1.103 119.253 120.300 0.094 0.000 2.479 95 Y HA 0.107 4.657 4.550 0.002 0.000 0.283 95 Y C 1.622 177.650 175.900 0.213 0.000 1.109 95 Y CA 0.498 58.697 58.100 0.164 0.000 1.239 95 Y CB 0.631 39.181 38.460 0.151 0.000 1.108 95 Y HN -0.035 nan 8.280 nan 0.000 0.548 96 L N -2.836 118.473 121.223 0.143 0.000 2.717 96 L HA 0.067 4.408 4.340 0.002 0.000 0.239 96 L C 1.639 178.543 176.870 0.058 0.000 1.086 96 L CA 0.035 54.909 54.840 0.057 0.000 0.897 96 L CB -0.165 41.742 42.059 -0.254 0.000 1.214 96 L HN 0.061 nan 8.230 nan 0.000 0.508 97 F N 2.139 122.013 119.950 -0.126 0.000 2.126 97 F HA -0.228 4.300 4.527 0.002 0.000 0.299 97 F C 2.423 178.356 175.800 0.222 0.000 1.096 97 F CA 1.487 59.563 58.000 0.128 0.000 1.255 97 F CB -0.147 38.972 39.000 0.197 0.000 0.997 97 F HN 0.023 nan 8.300 nan 0.000 0.479 98 A N -0.222 122.687 122.820 0.149 0.000 1.940 98 A HA -0.236 4.085 4.320 0.002 0.000 0.219 98 A C 2.158 179.838 177.584 0.159 0.000 1.176 98 A CA 1.682 53.807 52.037 0.147 0.000 0.631 98 A CB -1.544 17.659 19.000 0.338 0.000 0.814 98 A HN 0.470 nan 8.150 nan 0.000 0.446 99 F N 0.694 120.637 119.950 -0.010 0.000 2.102 99 F HA -0.114 4.414 4.527 0.002 0.000 0.298 99 F C 2.242 177.907 175.800 -0.226 0.000 1.105 99 F CA 1.804 59.537 58.000 -0.445 0.000 1.239 99 F CB -0.498 38.355 39.000 -0.245 0.000 0.991 99 F HN 0.481 nan 8.300 nan 0.000 0.474 100 E N -0.742 119.472 120.200 0.023 0.000 2.058 100 E HA -0.316 4.035 4.350 0.002 0.000 0.194 100 E C 2.527 179.008 176.600 -0.198 0.000 0.997 100 E CA 1.778 58.183 56.400 0.009 0.000 0.801 100 E CB -0.689 29.119 29.700 0.180 0.000 0.746 100 E HN 0.514 nan 8.360 nan 0.000 0.450 101 C N 1.185 120.247 119.300 -0.398 0.000 2.413 101 C HA -0.091 4.370 4.460 0.002 0.000 0.276 101 C C 2.660 177.540 174.990 -0.185 0.000 1.236 101 C CA 1.039 59.842 59.018 -0.358 0.000 1.735 101 C CB -0.821 26.593 27.740 -0.544 0.000 2.031 101 C HN 0.369 nan 8.230 nan 0.000 0.474 102 K N 0.377 120.675 120.400 -0.170 0.000 2.057 102 K HA -0.064 4.257 4.320 0.002 0.000 0.207 102 K C 1.824 178.315 176.600 -0.182 0.000 1.049 102 K CA 1.642 57.857 56.287 -0.121 0.000 0.931 102 K CB -0.477 31.978 32.500 -0.076 0.000 0.714 102 K HN 0.622 nan 8.250 nan 0.000 0.440 103 I N 0.980 121.369 120.570 -0.303 0.000 2.202 103 I HA -0.214 3.957 4.170 0.002 0.000 0.242 103 I C 2.641 178.673 176.117 -0.142 0.000 1.091 103 I CA 0.934 62.068 61.300 -0.277 0.000 1.368 103 I CB -0.244 37.519 38.000 -0.396 0.000 1.058 103 I HN 0.188 nan 8.210 nan 0.000 0.410 104 E N 1.789 121.920 120.200 -0.115 0.000 2.118 104 E HA -0.278 4.073 4.350 0.002 0.000 0.195 104 E C 2.187 178.760 176.600 -0.045 0.000 0.992 104 E CA 1.372 57.736 56.400 -0.060 0.000 0.804 104 E CB -0.123 29.552 29.700 -0.042 0.000 0.741 104 E HN 0.373 nan 8.360 nan 0.000 0.458 105 R N -0.734 119.736 120.500 -0.051 0.000 2.323 105 R HA -0.045 4.296 4.340 0.002 0.000 0.198 105 R C 1.226 177.510 176.300 -0.026 0.000 0.988 105 R CA 1.010 57.094 56.100 -0.027 0.000 1.041 105 R CB -0.214 30.075 30.300 -0.019 0.000 0.926 105 R HN 0.290 nan 8.270 nan 0.000 0.476 106 G N 0.443 109.218 108.800 -0.042 0.000 2.184 106 G HA2 -0.324 3.637 3.960 0.002 0.000 0.264 106 G HA3 -0.324 3.637 3.960 0.002 0.000 0.264 106 G C 0.478 175.360 174.900 -0.029 0.000 0.975 106 G CA 0.623 45.702 45.100 -0.035 0.000 0.642 106 G HN 0.554 nan 8.290 nan 0.000 0.536 107 E N -0.166 120.017 120.200 -0.029 0.000 2.107 107 E HA 0.016 4.367 4.350 0.002 0.000 0.191 107 E C 0.631 177.226 176.600 -0.009 0.000 0.982 107 E CA 0.738 57.134 56.400 -0.006 0.000 0.809 107 E CB 0.082 29.790 29.700 0.015 0.000 0.756 107 E HN 0.507 nan 8.360 nan 0.000 0.459 108 E N 1.554 121.720 120.200 -0.055 0.000 2.133 108 E HA 0.223 4.574 4.350 0.002 0.000 0.274 108 E C -2.396 174.143 176.600 -0.101 0.000 0.930 108 E CA -2.432 53.925 56.400 -0.072 0.000 0.770 108 E CB 1.511 31.109 29.700 -0.170 0.000 1.104 108 E HN 0.028 nan 8.360 nan 0.000 0.403 109 P HA 0.121 nan 4.420 nan 0.000 0.271 109 P C -2.392 174.868 177.300 -0.067 0.000 1.218 109 P CA -1.257 61.817 63.100 -0.043 0.000 0.780 109 P CB -0.249 31.446 31.700 -0.008 0.000 0.901 110 P HA 0.170 nan 4.420 nan 0.000 0.268 110 P C -2.373 174.951 177.300 0.041 0.000 1.205 110 P CA -1.003 62.079 63.100 -0.030 0.000 0.771 110 P CB -0.779 30.930 31.700 0.015 0.000 0.858 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.212 63.100 0.186 0.000 0.800 111 P CB 0.000 31.927 31.700 0.379 0.000 0.726