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 3oge_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 R N -0.137 120.383 120.500 0.032 0.000 2.808 2 R HA 0.791 5.131 4.340 -0.000 0.000 0.272 2 R C -0.815 175.314 176.300 -0.285 0.000 0.995 2 R CA -1.058 54.951 56.100 -0.153 0.000 0.917 2 R CB 2.955 33.100 30.300 -0.258 0.000 1.217 2 R HN 0.565 nan 8.270 nan 0.000 0.471 3 R N 1.194 121.442 120.500 -0.420 0.000 2.368 3 R HA 0.401 4.741 4.340 -0.000 0.000 0.302 3 R C -1.332 174.646 176.300 -0.537 0.000 1.002 3 R CA -0.333 55.583 56.100 -0.306 0.000 0.929 3 R CB 0.859 31.077 30.300 -0.137 0.000 1.073 3 R HN 0.542 nan 8.270 nan 0.000 0.464 4 Y N 0.959 121.221 120.300 -0.063 0.000 2.361 4 Y HA 0.171 4.721 4.550 -0.000 0.000 0.328 4 Y C -0.575 175.217 175.900 -0.180 0.000 1.044 4 Y CA -0.891 57.155 58.100 -0.089 0.000 1.085 4 Y CB 2.001 40.401 38.460 -0.100 0.000 1.194 4 Y HN 0.482 nan 8.280 nan 0.000 0.438 5 E N 3.126 123.317 120.200 -0.015 0.000 1.865 5 E HA 0.229 4.579 4.350 -0.000 0.000 0.269 5 E C -0.620 175.844 176.600 -0.228 0.000 1.177 5 E CA -0.375 55.879 56.400 -0.243 0.000 0.932 5 E CB 0.606 30.432 29.700 0.210 0.000 1.066 5 E HN 0.283 nan 8.360 nan 0.000 0.405 6 V N 4.164 123.866 119.914 -0.353 0.000 2.572 6 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 6 V C 0.420 176.415 176.094 -0.165 0.000 1.039 6 V CA 0.000 62.148 62.300 -0.255 0.000 1.055 6 V CB 0.343 31.948 31.823 -0.363 0.000 0.969 6 V HN 0.638 nan 8.190 nan 0.000 0.482 7 N N 5.490 124.174 118.700 -0.026 0.000 2.296 7 N HA 0.634 5.374 4.740 -0.000 0.000 0.294 7 N C -1.227 174.311 175.510 0.046 0.000 1.033 7 N CA -0.553 52.569 53.050 0.119 0.000 0.839 7 N CB 2.684 41.299 38.487 0.212 0.000 1.395 7 N HN 0.451 nan 8.380 nan 0.000 0.479 8 I N 1.488 122.101 120.570 0.070 0.000 2.686 8 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 8 I C -0.758 175.305 176.117 -0.090 0.000 1.114 8 I CA -1.002 60.294 61.300 -0.007 0.000 1.038 8 I CB 2.508 40.519 38.000 0.020 0.000 1.238 8 I HN 0.056 nan 8.210 nan 0.000 0.420 9 V N 6.353 126.170 119.914 -0.163 0.000 2.483 9 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 9 V C -0.434 175.581 176.094 -0.131 0.000 1.027 9 V CA -0.389 61.724 62.300 -0.311 0.000 0.855 9 V CB 2.058 33.597 31.823 -0.474 0.000 0.995 9 V HN 0.429 nan 8.190 nan 0.000 0.424 10 L N 2.751 123.943 121.223 -0.051 0.000 2.279 10 L HA 0.596 4.936 4.340 -0.000 0.000 0.262 10 L C 0.387 177.271 176.870 0.023 0.000 1.019 10 L CA -0.776 54.069 54.840 0.009 0.000 0.823 10 L CB 0.964 43.052 42.059 0.048 0.000 1.358 10 L HN 0.502 nan 8.230 nan 0.000 0.432 11 N N 2.558 121.261 118.700 0.006 0.000 2.374 11 N HA -0.027 4.713 4.740 -0.000 0.000 0.269 11 N C -1.757 173.771 175.510 0.029 0.000 1.310 11 N CA -0.807 52.248 53.050 0.009 0.000 0.877 11 N CB 0.855 39.338 38.487 -0.007 0.000 1.096 11 N HN 0.362 nan 8.380 nan 0.000 0.484 12 P HA -0.081 nan 4.420 nan 0.000 0.216 12 P C -0.023 177.315 177.300 0.064 0.000 1.153 12 P CA 0.937 64.103 63.100 0.109 0.000 0.844 12 P CB 0.235 31.997 31.700 0.103 0.000 0.787 13 N N 0.648 119.369 118.700 0.034 0.000 3.115 13 N HA 0.131 4.871 4.740 -0.000 0.000 0.305 13 N C -0.183 175.322 175.510 -0.009 0.000 1.305 13 N CA 0.408 53.468 53.050 0.017 0.000 1.154 13 N CB -0.802 37.695 38.487 0.016 0.000 1.454 13 N HN 0.284 nan 8.380 nan 0.000 0.551 14 L N 0.859 122.062 121.223 -0.034 0.000 2.341 14 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 14 L C 0.208 177.018 176.870 -0.101 0.000 1.005 14 L CA -1.115 53.677 54.840 -0.080 0.000 0.818 14 L CB 1.675 43.656 42.059 -0.131 0.000 1.259 14 L HN 0.184 nan 8.230 nan 0.000 0.418 15 D N 2.157 122.511 120.400 -0.077 0.000 2.273 15 D HA -0.098 4.542 4.640 -0.000 0.000 0.247 15 D C 0.660 176.897 176.300 -0.104 0.000 1.313 15 D CA -0.193 53.767 54.000 -0.067 0.000 0.974 15 D CB 0.434 41.209 40.800 -0.043 0.000 1.157 15 D HN 0.460 nan 8.370 nan 0.000 0.533 16 Q N -0.919 118.839 119.800 -0.070 0.000 2.365 16 Q HA 0.116 4.456 4.340 -0.000 0.000 0.203 16 Q C 0.683 176.650 176.000 -0.055 0.000 0.929 16 Q CA 0.219 55.980 55.803 -0.069 0.000 0.948 16 Q CB 0.042 28.763 28.738 -0.028 0.000 1.043 16 Q HN 0.344 nan 8.270 nan 0.000 0.505 17 S N 1.203 116.871 115.700 -0.052 0.000 2.559 17 S HA -0.022 4.448 4.470 -0.000 0.000 0.212 17 S C 1.805 176.381 174.600 -0.040 0.000 0.994 17 S CA 0.555 58.733 58.200 -0.036 0.000 0.903 17 S CB 0.013 63.197 63.200 -0.026 0.000 0.861 17 S HN 0.386 nan 8.310 nan 0.000 0.601 18 Q N 1.325 121.098 119.800 -0.045 0.000 2.119 18 Q HA 0.130 4.470 4.340 -0.000 0.000 0.201 18 Q C 2.032 177.996 176.000 -0.060 0.000 0.972 18 Q CA 0.783 56.560 55.803 -0.043 0.000 0.847 18 Q CB -0.360 28.355 28.738 -0.040 0.000 0.903 18 Q HN 0.365 nan 8.270 nan 0.000 0.433 19 L N 0.175 121.338 121.223 -0.100 0.000 2.450 19 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 19 L C 1.841 178.648 176.870 -0.105 0.000 1.149 19 L CA 0.682 55.429 54.840 -0.155 0.000 0.816 19 L CB -0.096 41.778 42.059 -0.309 0.000 0.932 19 L HN 0.255 nan 8.230 nan 0.000 0.449 20 A N -1.209 121.572 122.820 -0.064 0.000 2.044 20 A HA 0.046 4.366 4.320 -0.000 0.000 0.213 20 A C 1.878 179.457 177.584 -0.008 0.000 1.169 20 A CA 0.149 52.171 52.037 -0.025 0.000 0.724 20 A CB -0.161 18.828 19.000 -0.019 0.000 0.840 20 A HN 0.290 nan 8.150 nan 0.000 0.463 21 L N 0.442 121.656 121.223 -0.015 0.000 2.017 21 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 21 L C 2.380 179.252 176.870 0.003 0.000 1.073 21 L CA 1.697 56.534 54.840 -0.006 0.000 0.745 21 L CB -1.437 40.615 42.059 -0.011 0.000 0.894 21 L HN 0.404 nan 8.230 nan 0.000 0.432 22 E N -0.126 120.072 120.200 -0.002 0.000 2.150 22 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 22 E C 2.117 178.740 176.600 0.037 0.000 0.985 22 E CA 0.537 56.944 56.400 0.011 0.000 0.814 22 E CB -0.029 29.672 29.700 0.001 0.000 0.752 22 E HN 0.441 nan 8.360 nan 0.000 0.466 23 K N 0.808 121.234 120.400 0.043 0.000 2.103 23 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 23 K C 2.118 178.766 176.600 0.081 0.000 1.048 23 K CA 1.018 57.355 56.287 0.083 0.000 0.930 23 K CB -0.101 32.438 32.500 0.065 0.000 0.716 23 K HN 0.196 nan 8.250 nan 0.000 0.444 24 E N 0.808 121.037 120.200 0.048 0.000 2.023 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 24 E C 2.021 178.648 176.600 0.044 0.000 1.003 24 E CA 1.398 57.823 56.400 0.041 0.000 0.809 24 E CB 0.050 29.764 29.700 0.023 0.000 0.755 24 E HN 0.185 nan 8.360 nan 0.000 0.449 25 I N 0.859 121.449 120.570 0.035 0.000 2.264 25 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 25 I C 2.441 178.580 176.117 0.037 0.000 1.111 25 I CA 1.257 62.574 61.300 0.028 0.000 1.382 25 I CB -1.307 36.704 38.000 0.019 0.000 1.060 25 I HN 0.224 nan 8.210 nan 0.000 0.418 26 I N 0.952 121.554 120.570 0.052 0.000 2.226 26 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 26 I C 2.889 179.045 176.117 0.065 0.000 1.100 26 I CA 1.256 62.583 61.300 0.045 0.000 1.374 26 I CB -0.535 37.517 38.000 0.087 0.000 1.057 26 I HN 0.306 nan 8.210 nan 0.000 0.413 27 Q N 0.901 120.774 119.800 0.122 0.000 2.050 27 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 27 Q C 2.346 178.389 176.000 0.072 0.000 0.980 27 Q CA 1.603 57.486 55.803 0.133 0.000 0.840 27 Q CB -0.463 28.345 28.738 0.117 0.000 0.898 27 Q HN 0.474 nan 8.270 nan 0.000 0.424 28 R N 0.843 121.372 120.500 0.048 0.000 2.080 28 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 28 R C 2.384 178.694 176.300 0.016 0.000 1.137 28 R CA 1.568 57.681 56.100 0.022 0.000 0.943 28 R CB -0.797 29.509 30.300 0.010 0.000 0.846 28 R HN 0.333 nan 8.270 nan 0.000 0.431 29 A N 1.204 124.043 122.820 0.031 0.000 1.863 29 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 29 A C 2.164 179.813 177.584 0.108 0.000 1.233 29 A CA 2.042 54.122 52.037 0.071 0.000 0.655 29 A CB -1.121 17.918 19.000 0.066 0.000 0.839 29 A HN 0.276 nan 8.150 nan 0.000 0.454 30 L N -1.146 120.109 121.223 0.053 0.000 2.064 30 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 30 L C 2.675 179.582 176.870 0.060 0.000 1.077 30 L CA 2.221 57.085 54.840 0.042 0.000 0.766 30 L CB -0.780 41.279 42.059 -0.001 0.000 0.890 30 L HN 0.582 nan 8.230 nan 0.000 0.435 31 E N 0.459 120.683 120.200 0.039 0.000 2.051 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 31 E C 1.939 178.530 176.600 -0.015 0.000 0.991 31 E CA 1.575 57.986 56.400 0.018 0.000 0.799 31 E CB 0.002 29.710 29.700 0.013 0.000 0.748 31 E HN 0.538 nan 8.360 nan 0.000 0.449 32 N N -0.602 118.060 118.700 -0.064 0.000 2.036 32 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 32 N C 0.255 175.623 175.510 -0.237 0.000 1.037 32 N CA 1.127 54.060 53.050 -0.194 0.000 0.855 32 N CB -0.215 38.076 38.487 -0.326 0.000 1.033 32 N HN 0.167 nan 8.380 nan 0.000 0.423 33 Y N 1.184 121.462 120.300 -0.035 0.000 2.851 33 Y HA 0.223 4.773 4.550 -0.000 0.000 0.369 33 Y C 1.247 177.127 175.900 -0.034 0.000 1.226 33 Y CA -0.721 57.355 58.100 -0.041 0.000 1.949 33 Y CB -0.448 37.975 38.460 -0.062 0.000 2.059 33 Y HN 0.057 nan 8.280 nan 0.000 0.420 34 G N 1.542 110.379 108.800 0.061 0.000 2.263 34 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.266 34 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.266 34 G C 0.324 175.257 174.900 0.055 0.000 0.817 34 G CA 0.484 45.612 45.100 0.047 0.000 1.111 34 G HN 0.730 nan 8.290 nan 0.000 0.445 35 A N 2.004 124.857 122.820 0.055 0.000 2.736 35 A HA 0.603 4.923 4.320 -0.000 0.000 0.335 35 A C 0.952 178.562 177.584 0.043 0.000 1.446 35 A CA -0.554 51.508 52.037 0.042 0.000 1.028 35 A CB 0.217 19.229 19.000 0.019 0.000 1.154 35 A HN 0.698 nan 8.150 nan 0.000 0.507 36 R N 2.231 122.758 120.500 0.044 0.000 2.585 36 R HA 0.248 4.588 4.340 -0.000 0.000 0.275 36 R C -0.739 175.591 176.300 0.050 0.000 1.018 36 R CA 0.274 56.401 56.100 0.045 0.000 1.072 36 R CB 0.318 30.642 30.300 0.040 0.000 0.953 36 R HN 0.351 nan 8.270 nan 0.000 0.419 37 V N 4.214 124.164 119.914 0.060 0.000 2.837 37 V HA 0.215 4.335 4.120 -0.000 0.000 0.310 37 V C 0.597 176.726 176.094 0.058 0.000 1.059 37 V CA -0.328 62.015 62.300 0.070 0.000 1.004 37 V CB 1.739 33.626 31.823 0.107 0.000 1.045 37 V HN 0.926 nan 8.190 nan 0.000 0.465 38 E N 1.103 121.338 120.200 0.058 0.000 3.980 38 E HA 0.346 4.696 4.350 -0.000 0.000 0.275 38 E C -0.005 176.654 176.600 0.099 0.000 0.939 38 E CA -0.855 55.587 56.400 0.070 0.000 1.170 38 E CB 0.355 30.097 29.700 0.070 0.000 2.606 38 E HN 0.484 nan 8.360 nan 0.000 0.510 39 K N 0.766 121.261 120.400 0.159 0.000 2.191 39 K HA 0.198 4.518 4.320 -0.000 0.000 0.244 39 K C -0.556 176.185 176.600 0.235 0.000 1.083 39 K CA 0.414 56.854 56.287 0.254 0.000 0.800 39 K CB 0.386 33.190 32.500 0.506 0.000 1.088 39 K HN 0.148 nan 8.250 nan 0.000 0.525 40 V N 0.994 121.103 119.914 0.325 0.000 3.069 40 V HA 0.024 4.144 4.120 -0.000 0.000 0.242 40 V C -2.170 174.033 176.094 0.182 0.000 1.740 40 V CA -0.428 62.004 62.300 0.220 0.000 0.854 40 V CB 0.954 32.724 31.823 -0.088 0.000 1.173 40 V HN 0.774 nan 8.190 nan 0.000 0.504 41 E N 4.611 124.991 120.200 0.300 0.000 2.256 41 E HA 0.288 4.638 4.350 -0.000 0.000 0.243 41 E C -0.236 176.413 176.600 0.081 0.000 0.925 41 E CA -0.298 56.164 56.400 0.104 0.000 0.748 41 E CB 1.621 31.298 29.700 -0.039 0.000 1.206 41 E HN 0.759 nan 8.360 nan 0.000 0.428 42 E N 3.728 123.945 120.200 0.028 0.000 1.800 42 E HA -0.041 4.309 4.350 -0.000 0.000 0.262 42 E C 0.091 176.663 176.600 -0.046 0.000 1.219 42 E CA -0.149 56.260 56.400 0.016 0.000 1.051 42 E CB 0.149 29.874 29.700 0.043 0.000 1.074 42 E HN 0.407 nan 8.360 nan 0.000 0.433 43 L N 3.846 125.029 121.223 -0.067 0.000 2.675 43 L HA 0.181 4.521 4.340 -0.000 0.000 0.239 43 L C 1.343 178.080 176.870 -0.223 0.000 1.151 43 L CA 1.133 55.897 54.840 -0.127 0.000 0.905 43 L CB -0.779 41.196 42.059 -0.139 0.000 1.057 43 L HN 0.824 nan 8.230 nan 0.000 0.435 44 G N -0.405 108.137 108.800 -0.430 0.000 2.611 44 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.301 44 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.301 44 G C 0.119 174.573 174.900 -0.743 0.000 1.233 44 G CA 0.409 44.985 45.100 -0.874 0.000 0.993 44 G HN 0.264 nan 8.290 nan 0.000 0.553 45 L N 0.376 121.470 121.223 -0.215 0.000 2.490 45 L HA 0.859 5.199 4.340 -0.000 0.000 0.245 45 L C 0.921 177.787 176.870 -0.007 0.000 1.185 45 L CA -0.457 54.407 54.840 0.040 0.000 0.813 45 L CB 0.763 42.907 42.059 0.141 0.000 1.233 45 L HN 0.837 nan 8.230 nan 0.000 0.489 46 R N 0.688 121.217 120.500 0.047 0.000 2.833 46 R HA 0.248 4.588 4.340 -0.000 0.000 0.259 46 R C -1.473 174.832 176.300 0.008 0.000 1.047 46 R CA -0.876 55.191 56.100 -0.055 0.000 0.916 46 R CB 1.479 31.611 30.300 -0.280 0.000 1.259 46 R HN 0.642 nan 8.270 nan 0.000 0.482 47 R N 1.886 122.370 120.500 -0.028 0.000 2.543 47 R HA 0.326 4.666 4.340 -0.000 0.000 0.277 47 R C -0.053 176.225 176.300 -0.037 0.000 1.074 47 R CA -0.039 56.051 56.100 -0.016 0.000 1.076 47 R CB 0.461 30.747 30.300 -0.024 0.000 0.993 47 R HN 0.296 nan 8.270 nan 0.000 0.459 48 L N 1.875 123.077 121.223 -0.035 0.000 2.322 48 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 48 L C 1.346 178.132 176.870 -0.141 0.000 1.036 48 L CA -0.387 54.388 54.840 -0.108 0.000 0.807 48 L CB 1.684 43.656 42.059 -0.145 0.000 1.226 48 L HN 0.788 nan 8.230 nan 0.000 0.433 49 A N 3.075 125.772 122.820 -0.204 0.000 1.892 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 49 A C 0.492 178.070 177.584 -0.011 0.000 1.188 49 A CA 1.628 53.608 52.037 -0.094 0.000 0.631 49 A CB -0.547 18.428 19.000 -0.042 0.000 0.822 49 A HN 0.701 nan 8.150 nan 0.000 0.447 50 Y N -3.145 117.179 120.300 0.041 0.000 2.536 50 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 50 Y C -3.026 172.899 175.900 0.042 0.000 1.000 50 Y CA -3.741 54.380 58.100 0.035 0.000 1.051 50 Y CB 0.694 39.173 38.460 0.031 0.000 1.259 50 Y HN -0.117 nan 8.280 nan 0.000 0.468 51 P HA 0.161 nan 4.420 nan 0.000 0.270 51 P C -0.412 177.035 177.300 0.246 0.000 1.242 51 P CA 0.475 63.671 63.100 0.159 0.000 0.768 51 P CB 0.789 32.559 31.700 0.117 0.000 0.820 52 I N 3.081 123.745 120.570 0.157 0.000 2.256 52 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 52 I C 0.615 176.790 176.117 0.097 0.000 1.127 52 I CA -0.166 61.236 61.300 0.171 0.000 1.247 52 I CB -0.265 37.802 38.000 0.111 0.000 1.460 52 I HN 0.525 nan 8.210 nan 0.000 0.511 53 A N 5.421 128.295 122.820 0.091 0.000 3.201 53 A HA -0.165 4.155 4.320 -0.000 0.000 0.268 53 A C 1.215 178.829 177.584 0.050 0.000 1.372 53 A CA 0.578 52.648 52.037 0.056 0.000 0.753 53 A CB -1.383 17.642 19.000 0.040 0.000 1.029 53 A HN 0.779 nan 8.150 nan 0.000 0.498 54 K N -1.065 119.369 120.400 0.057 0.000 8.070 54 K HA -0.224 4.096 4.320 -0.000 0.000 0.487 54 K C 0.061 176.692 176.600 0.052 0.000 0.363 54 K CA 1.876 58.192 56.287 0.049 0.000 1.957 54 K CB -1.731 30.790 32.500 0.035 0.000 0.676 54 K HN 0.959 nan 8.250 nan 0.000 0.908 55 D N 3.335 123.763 120.400 0.047 0.000 2.363 55 D HA 0.038 4.678 4.640 -0.000 0.000 0.263 55 D C -1.403 174.925 176.300 0.047 0.000 1.258 55 D CA -0.902 53.125 54.000 0.044 0.000 0.907 55 D CB 0.871 41.696 40.800 0.040 0.000 1.107 55 D HN 0.127 nan 8.370 nan 0.000 0.495 56 P HA -0.043 nan 4.420 nan 0.000 0.245 56 P C 0.073 177.394 177.300 0.034 0.000 1.212 56 P CA 0.601 63.720 63.100 0.033 0.000 0.774 56 P CB 0.681 32.400 31.700 0.031 0.000 0.999 57 Q N -0.452 119.380 119.800 0.054 0.000 2.286 57 Q HA 0.698 5.038 4.340 -0.000 0.000 0.250 57 Q C 0.037 176.105 176.000 0.114 0.000 1.021 57 Q CA -0.863 54.991 55.803 0.084 0.000 0.930 57 Q CB 1.721 30.511 28.738 0.086 0.000 1.266 57 Q HN -0.016 nan 8.270 nan 0.000 0.491 58 G N 0.145 109.059 108.800 0.189 0.000 2.658 58 G HA2 0.242 4.202 3.960 -0.000 0.000 0.301 58 G HA3 0.242 4.202 3.960 -0.000 0.000 0.301 58 G C -2.398 172.657 174.900 0.258 0.000 1.481 58 G CA -0.599 44.597 45.100 0.161 0.000 0.931 58 G HN 0.414 nan 8.290 nan 0.000 0.573 59 Y N 1.977 122.280 120.300 0.004 0.000 2.425 59 Y HA 0.661 5.211 4.550 -0.000 0.000 0.347 59 Y C -0.593 175.307 175.900 -0.001 0.000 0.976 59 Y CA -0.698 57.456 58.100 0.091 0.000 1.190 59 Y CB 0.540 39.030 38.460 0.050 0.000 1.136 59 Y HN 0.349 nan 8.280 nan 0.000 0.517 60 F N 6.036 125.846 119.950 -0.233 0.000 2.408 60 F HA 0.505 5.032 4.527 -0.000 0.000 0.344 60 F C -0.951 174.840 175.800 -0.015 0.000 1.112 60 F CA -0.731 57.230 58.000 -0.065 0.000 1.096 60 F CB 0.890 39.850 39.000 -0.066 0.000 1.129 60 F HN 0.205 nan 8.300 nan 0.000 0.486 61 L N 2.433 123.834 121.223 0.297 0.000 2.354 61 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 61 L C -1.535 175.656 176.870 0.535 0.000 1.008 61 L CA -1.282 53.776 54.840 0.363 0.000 0.819 61 L CB 1.937 44.272 42.059 0.459 0.000 1.339 61 L HN 0.744 nan 8.230 nan 0.000 0.420 62 W N 3.455 124.940 121.300 0.308 0.000 2.934 62 W HA 0.540 5.200 4.660 0.000 0.000 0.333 62 W C -1.853 174.937 176.519 0.450 0.000 1.035 62 W CA -0.534 57.026 57.345 0.359 0.000 1.256 62 W CB 1.077 30.645 29.460 0.181 0.000 1.306 62 W HN 0.425 nan 8.180 nan 0.000 0.430 63 Y N 5.616 125.650 120.300 -0.444 0.000 2.555 63 Y HA 0.238 4.788 4.550 -0.000 0.000 0.326 63 Y C 0.582 175.995 175.900 -0.811 0.000 0.984 63 Y CA -1.549 56.271 58.100 -0.467 0.000 1.298 63 Y CB 0.955 39.313 38.460 -0.171 0.000 1.094 63 Y HN 0.333 nan 8.280 nan 0.000 0.500 64 Q N 3.708 122.789 119.800 -1.199 0.000 2.304 64 Q HA 0.237 4.577 4.340 -0.000 0.000 0.301 64 Q C -0.687 175.189 176.000 -0.207 0.000 1.063 64 Q CA 0.214 55.626 55.803 -0.652 0.000 0.947 64 Q CB 0.815 29.357 28.738 -0.327 0.000 1.201 64 Q HN 0.681 nan 8.270 nan 0.000 0.389 65 V N 0.358 120.215 119.914 -0.095 0.000 3.188 65 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 65 V C -1.344 174.787 176.094 0.061 0.000 1.232 65 V CA -1.078 61.222 62.300 -0.000 0.000 1.043 65 V CB 1.987 33.805 31.823 -0.008 0.000 1.068 65 V HN 0.892 nan 8.190 nan 0.000 0.439 66 E N 2.795 123.035 120.200 0.067 0.000 2.182 66 E HA 0.742 5.092 4.350 -0.000 0.000 0.258 66 E C -0.798 175.863 176.600 0.100 0.000 0.879 66 E CA -0.687 55.763 56.400 0.083 0.000 0.754 66 E CB 1.590 31.317 29.700 0.045 0.000 1.162 66 E HN 0.929 nan 8.360 nan 0.000 0.419 67 M N 2.516 122.214 119.600 0.164 0.000 2.716 67 M HA 0.688 5.168 4.480 -0.000 0.000 0.278 67 M C -2.778 173.600 176.300 0.129 0.000 1.281 67 M CA -2.308 53.061 55.300 0.115 0.000 0.814 67 M CB 2.503 35.132 32.600 0.049 0.000 1.719 67 M HN 0.044 nan 8.290 nan 0.000 0.457 68 P HA 0.072 nan 4.420 nan 0.000 0.276 68 P C 0.022 177.352 177.300 0.050 0.000 1.253 68 P CA 0.152 63.290 63.100 0.063 0.000 0.766 68 P CB 0.563 32.291 31.700 0.046 0.000 0.845 69 E N 5.416 125.669 120.200 0.089 0.000 2.026 69 E HA -0.292 4.057 4.350 -0.000 0.000 0.206 69 E C 1.005 177.602 176.600 -0.005 0.000 1.028 69 E CA 2.087 58.539 56.400 0.085 0.000 0.845 69 E CB -1.591 28.172 29.700 0.104 0.000 0.772 69 E HN 0.583 nan 8.360 nan 0.000 0.462 70 D N 1.073 121.476 120.400 0.004 0.000 2.239 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.202 70 D C 1.778 178.051 176.300 -0.045 0.000 0.993 70 D CA 1.130 55.121 54.000 -0.014 0.000 0.874 70 D CB -0.420 40.382 40.800 0.003 0.000 0.922 70 D HN 0.295 nan 8.370 nan 0.000 0.464 71 R N 0.308 120.775 120.500 -0.056 0.000 2.312 71 R HA 0.121 4.461 4.340 -0.000 0.000 0.205 71 R C 2.388 178.530 176.300 -0.264 0.000 0.904 71 R CA -0.010 56.033 56.100 -0.095 0.000 1.052 71 R CB 0.210 30.532 30.300 0.037 0.000 1.014 71 R HN 0.100 nan 8.270 nan 0.000 0.503 72 V N 1.976 121.729 119.914 -0.269 0.000 2.287 72 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 72 V C 1.751 177.626 176.094 -0.366 0.000 1.053 72 V CA 1.941 64.001 62.300 -0.400 0.000 1.027 72 V CB -0.301 31.195 31.823 -0.546 0.000 0.646 72 V HN 0.344 nan 8.190 nan 0.000 0.447 73 N N 0.308 118.847 118.700 -0.267 0.000 2.104 73 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 73 N C 1.443 176.805 175.510 -0.246 0.000 1.024 73 N CA 2.215 55.136 53.050 -0.214 0.000 0.853 73 N CB -0.411 37.993 38.487 -0.138 0.000 1.008 73 N HN 0.692 nan 8.380 nan 0.000 0.424 74 D N 1.221 121.441 120.400 -0.299 0.000 2.084 74 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 74 D C 2.109 178.079 176.300 -0.549 0.000 0.990 74 D CA 0.502 54.295 54.000 -0.344 0.000 0.826 74 D CB -0.344 40.276 40.800 -0.300 0.000 0.971 74 D HN 0.117 nan 8.370 nan 0.000 0.453 75 L N 0.802 121.456 121.223 -0.948 0.000 1.976 75 L HA -0.358 3.982 4.340 -0.000 0.000 0.223 75 L C 2.247 178.896 176.870 -0.368 0.000 1.081 75 L CA 2.112 56.465 54.840 -0.811 0.000 0.784 75 L CB -0.528 41.154 42.059 -0.629 0.000 0.896 75 L HN 0.118 nan 8.230 nan 0.000 0.438 76 A N -0.107 122.524 122.820 -0.315 0.000 1.894 76 A HA -0.407 3.913 4.320 -0.000 0.000 0.220 76 A C 2.383 179.876 177.584 -0.152 0.000 1.237 76 A CA 2.822 54.734 52.037 -0.208 0.000 0.660 76 A CB -1.047 17.841 19.000 -0.186 0.000 0.835 76 A HN 0.648 nan 8.150 nan 0.000 0.461 77 R N -0.561 119.851 120.500 -0.146 0.000 2.091 77 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 77 R C 2.173 178.436 176.300 -0.062 0.000 1.136 77 R CA 2.026 58.072 56.100 -0.090 0.000 0.959 77 R CB -0.333 29.922 30.300 -0.076 0.000 0.856 77 R HN 0.605 nan 8.270 nan 0.000 0.437 78 E N 0.686 120.849 120.200 -0.062 0.000 2.070 78 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 78 E C 1.857 178.451 176.600 -0.010 0.000 1.004 78 E CA 1.822 58.226 56.400 0.007 0.000 0.805 78 E CB -0.248 29.517 29.700 0.109 0.000 0.744 78 E HN 0.478 nan 8.360 nan 0.000 0.451 79 L N -0.001 121.195 121.223 -0.046 0.000 2.450 79 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 79 L C 2.031 178.876 176.870 -0.042 0.000 1.149 79 L CA 0.877 55.687 54.840 -0.050 0.000 0.816 79 L CB -0.469 41.534 42.059 -0.094 0.000 0.932 79 L HN 0.088 nan 8.230 nan 0.000 0.449 80 R N -0.228 120.249 120.500 -0.040 0.000 2.308 80 R HA 0.190 4.530 4.340 -0.000 0.000 0.202 80 R C 2.067 178.354 176.300 -0.020 0.000 0.898 80 R CA 0.183 56.263 56.100 -0.033 0.000 1.046 80 R CB 0.139 30.416 30.300 -0.038 0.000 1.026 80 R HN 0.341 nan 8.270 nan 0.000 0.512 81 I N 1.305 121.867 120.570 -0.015 0.000 2.127 81 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 81 I C 0.637 176.750 176.117 -0.006 0.000 1.075 81 I CA 1.014 62.309 61.300 -0.008 0.000 1.334 81 I CB -0.278 37.721 38.000 -0.001 0.000 1.040 81 I HN -0.035 nan 8.210 nan 0.000 0.405 82 R N 2.456 122.952 120.500 -0.006 0.000 2.504 82 R HA -0.073 4.267 4.340 -0.000 0.000 0.291 82 R C 0.535 176.831 176.300 -0.006 0.000 0.974 82 R CA 0.316 56.413 56.100 -0.004 0.000 1.077 82 R CB -0.372 29.926 30.300 -0.003 0.000 0.926 82 R HN 0.298 nan 8.270 nan 0.000 0.407 83 D N 1.477 121.874 120.400 -0.005 0.000 2.149 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 83 D C 0.905 177.201 176.300 -0.006 0.000 0.990 83 D CA 1.226 55.223 54.000 -0.005 0.000 0.839 83 D CB 0.060 40.857 40.800 -0.004 0.000 0.948 83 D HN 0.482 nan 8.370 nan 0.000 0.460 84 N N 0.242 118.938 118.700 -0.007 0.000 2.515 84 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 84 N C -0.270 175.235 175.510 -0.009 0.000 1.109 84 N CA 0.132 53.177 53.050 -0.008 0.000 0.903 84 N CB 0.752 39.232 38.487 -0.012 0.000 0.969 84 N HN 0.087 nan 8.380 nan 0.000 0.450 85 V N 1.804 121.711 119.914 -0.010 0.000 2.408 85 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 85 V C 1.251 177.332 176.094 -0.022 0.000 1.047 85 V CA -0.020 62.270 62.300 -0.017 0.000 0.937 85 V CB 1.348 33.160 31.823 -0.018 0.000 0.999 85 V HN 0.104 nan 8.190 nan 0.000 0.472 86 R N 3.458 123.938 120.500 -0.033 0.000 2.373 86 R HA 0.356 4.696 4.340 -0.000 0.000 0.221 86 R C 0.139 176.420 176.300 -0.032 0.000 0.893 86 R CA -0.157 55.926 56.100 -0.028 0.000 1.049 86 R CB 0.753 31.037 30.300 -0.026 0.000 1.119 86 R HN 0.477 nan 8.270 nan 0.000 0.535 87 R N 0.382 120.849 120.500 -0.054 0.000 2.594 87 R HA 0.391 4.731 4.340 -0.000 0.000 0.265 87 R C -1.616 174.657 176.300 -0.045 0.000 1.070 87 R CA -0.653 55.423 56.100 -0.039 0.000 0.909 87 R CB 2.655 32.932 30.300 -0.040 0.000 1.243 87 R HN -0.187 nan 8.270 nan 0.000 0.455 88 V N 3.294 123.188 119.914 -0.033 0.000 2.532 88 V HA 0.402 4.522 4.120 -0.000 0.000 0.294 88 V C -0.343 175.732 176.094 -0.033 0.000 1.036 88 V CA -0.498 61.774 62.300 -0.047 0.000 0.876 88 V CB 1.828 33.609 31.823 -0.070 0.000 1.012 88 V HN 0.728 nan 8.190 nan 0.000 0.432 89 M N 6.185 125.777 119.600 -0.013 0.000 2.386 89 M HA 0.456 4.936 4.480 -0.000 0.000 0.245 89 M C -0.964 175.331 176.300 -0.008 0.000 0.982 89 M CA -0.412 54.890 55.300 0.004 0.000 0.860 89 M CB 0.866 33.496 32.600 0.050 0.000 1.371 89 M HN 0.415 nan 8.290 nan 0.000 0.425 90 V N 3.615 123.494 119.914 -0.060 0.000 2.509 90 V HA 0.054 4.174 4.120 -0.000 0.000 0.297 90 V C 0.148 176.250 176.094 0.013 0.000 1.014 90 V CA 0.124 62.380 62.300 -0.074 0.000 1.127 90 V CB 0.291 32.008 31.823 -0.178 0.000 0.925 90 V HN 0.517 nan 8.190 nan 0.000 0.480 91 V N 5.237 125.204 119.914 0.087 0.000 2.815 91 V HA 0.405 4.525 4.120 -0.000 0.000 0.314 91 V C 0.183 176.423 176.094 0.244 0.000 1.064 91 V CA -1.157 61.227 62.300 0.140 0.000 0.952 91 V CB 2.091 33.984 31.823 0.117 0.000 1.020 91 V HN 0.879 nan 8.190 nan 0.000 0.439 92 K N 1.545 122.063 120.400 0.197 0.000 2.295 92 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 92 K C -0.078 176.499 176.600 -0.038 0.000 1.011 92 K CA -0.015 56.281 56.287 0.016 0.000 0.953 92 K CB 0.737 33.222 32.500 -0.024 0.000 0.956 92 K HN 0.715 nan 8.250 nan 0.000 0.477 93 S N 2.516 118.131 115.700 -0.142 0.000 2.525 93 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 93 S C -1.247 173.331 174.600 -0.036 0.000 1.234 93 S CA -0.769 57.406 58.200 -0.041 0.000 1.058 93 S CB 1.063 64.242 63.200 -0.035 0.000 0.983 93 S HN 0.570 nan 8.310 nan 0.000 0.495 94 Q N 1.613 121.423 119.800 0.017 0.000 2.421 94 Q HA 0.491 4.831 4.340 -0.000 0.000 0.280 94 Q C -1.345 174.683 176.000 0.046 0.000 1.085 94 Q CA -1.048 54.766 55.803 0.018 0.000 0.807 94 Q CB 1.540 30.286 28.738 0.013 0.000 1.405 94 Q HN 0.468 nan 8.270 nan 0.000 0.419 95 E N 2.191 122.420 120.200 0.048 0.000 2.376 95 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 95 E C -1.863 174.794 176.600 0.094 0.000 1.009 95 E CA -1.172 55.265 56.400 0.063 0.000 0.902 95 E CB 0.091 29.825 29.700 0.055 0.000 0.972 95 E HN 0.389 nan 8.360 nan 0.000 0.439 96 P HA 0.013 nan 4.420 nan 0.000 0.278 96 P C -1.010 176.416 177.300 0.211 0.000 1.268 96 P CA 0.220 63.393 63.100 0.123 0.000 0.813 96 P CB 0.313 32.058 31.700 0.074 0.000 1.180 97 F N -0.461 119.491 119.950 0.003 0.000 2.922 97 F HA 0.305 4.832 4.527 -0.000 0.000 0.341 97 F C -1.957 173.843 175.800 -0.000 0.000 1.140 97 F CA -0.929 57.073 58.000 0.002 0.000 1.203 97 F CB 0.275 39.278 39.000 0.004 0.000 1.491 97 F HN 0.040 nan 8.300 nan 0.000 0.670 98 L N 3.643 124.755 121.223 -0.184 0.000 2.319 98 L HA 1.059 5.399 4.340 -0.000 0.000 0.267 98 L C -0.513 176.284 176.870 -0.121 0.000 1.011 98 L CA -1.458 53.341 54.840 -0.069 0.000 0.818 98 L CB 0.727 42.754 42.059 -0.054 0.000 1.316 98 L HN 0.562 nan 8.230 nan 0.000 0.432 99 A N 0.489 123.297 122.820 -0.021 0.000 2.294 99 A HA 0.680 5.000 4.320 -0.000 0.000 0.330 99 A C -0.002 177.564 177.584 -0.030 0.000 1.133 99 A CA -0.433 51.593 52.037 -0.018 0.000 0.836 99 A CB -0.255 18.762 19.000 0.028 0.000 1.190 99 A HN 0.994 nan 8.150 nan 0.000 0.492 100 N N -1.210 117.472 118.700 -0.030 0.000 2.610 100 N HA -0.075 4.665 4.740 -0.000 0.000 0.271 100 N C -0.106 175.377 175.510 -0.046 0.000 1.146 100 N CA 0.409 53.440 53.050 -0.031 0.000 0.711 100 N CB -0.913 37.562 38.487 -0.020 0.000 0.883 100 N HN 1.129 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.783 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 101 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486