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 1fwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.264 122.454 120.200 -0.017 0.000 2.252 2 E HA -0.133 4.217 4.350 0.000 0.000 0.218 2 E C -0.972 175.619 176.600 -0.016 0.000 1.253 2 E CA 0.468 56.860 56.400 -0.014 0.000 0.705 2 E CB -1.715 27.977 29.700 -0.012 0.000 1.172 2 E HN 0.478 nan 8.360 nan 0.000 0.369 3 L N 0.949 122.161 121.223 -0.018 0.000 2.462 3 L HA 0.152 4.492 4.340 0.000 0.000 0.272 3 L C 1.398 178.260 176.870 -0.014 0.000 1.166 3 L CA 0.273 55.101 54.840 -0.020 0.000 0.880 3 L CB 0.137 42.182 42.059 -0.023 0.000 1.142 3 L HN 0.268 nan 8.230 nan 0.000 0.473 4 T N 0.308 114.854 114.554 -0.013 0.000 2.788 4 T HA 0.219 4.569 4.350 0.000 0.000 0.287 4 T C -1.799 172.896 174.700 -0.007 0.000 1.007 4 T CA -1.667 60.428 62.100 -0.008 0.000 1.005 4 T CB 1.111 69.975 68.868 -0.007 0.000 1.012 4 T HN 0.317 nan 8.240 nan 0.000 0.530 5 P HA -0.141 nan 4.420 nan 0.000 0.215 5 P C 1.800 179.100 177.300 -0.000 0.000 1.153 5 P CA 1.111 64.211 63.100 -0.001 0.000 0.853 5 P CB -0.043 31.657 31.700 0.002 0.000 0.788 6 R N 0.311 120.811 120.500 -0.000 0.000 2.120 6 R HA -0.104 4.236 4.340 0.000 0.000 0.234 6 R C 1.704 178.001 176.300 -0.004 0.000 1.123 6 R CA 1.516 57.616 56.100 0.001 0.000 0.975 6 R CB -1.126 29.176 30.300 0.003 0.000 0.866 6 R HN 0.223 nan 8.270 nan 0.000 0.446 7 E N 1.128 121.321 120.200 -0.012 0.000 2.107 7 E HA -0.076 4.274 4.350 0.000 0.000 0.191 7 E C 1.887 178.475 176.600 -0.021 0.000 0.982 7 E CA 1.073 57.459 56.400 -0.023 0.000 0.809 7 E CB 0.109 29.791 29.700 -0.030 0.000 0.756 7 E HN 0.386 nan 8.360 nan 0.000 0.459 8 K N 0.611 121.003 120.400 -0.013 0.000 2.148 8 K HA -0.143 4.177 4.320 0.000 0.000 0.204 8 K C 1.716 178.319 176.600 0.004 0.000 1.050 8 K CA 1.172 57.455 56.287 -0.007 0.000 0.942 8 K CB 0.004 32.501 32.500 -0.004 0.000 0.724 8 K HN 0.013 nan 8.250 nan 0.000 0.446 9 D N 1.082 121.486 120.400 0.006 0.000 2.117 9 D HA -0.117 4.523 4.640 0.000 0.000 0.198 9 D C 1.636 177.949 176.300 0.021 0.000 0.982 9 D CA 1.136 55.144 54.000 0.014 0.000 0.828 9 D CB 0.240 41.047 40.800 0.012 0.000 0.967 9 D HN -0.087 nan 8.370 nan 0.000 0.464 10 K N 0.053 120.463 120.400 0.016 0.000 2.283 10 K HA -0.032 4.288 4.320 0.000 0.000 0.202 10 K C 2.202 178.835 176.600 0.054 0.000 1.048 10 K CA 0.187 56.490 56.287 0.027 0.000 0.948 10 K CB -0.234 32.269 32.500 0.004 0.000 0.742 10 K HN 0.331 nan 8.250 nan 0.000 0.458 11 L N 0.695 121.939 121.223 0.036 0.000 2.201 11 L HA -0.113 4.227 4.340 0.000 0.000 0.212 11 L C 2.394 179.340 176.870 0.127 0.000 1.105 11 L CA 0.516 55.396 54.840 0.066 0.000 0.775 11 L CB -0.276 41.795 42.059 0.019 0.000 0.913 11 L HN 0.134 nan 8.230 nan 0.000 0.440 12 L N -0.668 120.602 121.223 0.078 0.000 2.056 12 L HA -0.213 4.127 4.340 0.000 0.000 0.207 12 L C 2.432 179.342 176.870 0.067 0.000 1.078 12 L CA 0.983 55.862 54.840 0.064 0.000 0.749 12 L CB -0.009 42.072 42.059 0.038 0.000 0.901 12 L HN 0.192 nan 8.230 nan 0.000 0.433 13 L N -0.597 120.670 121.223 0.074 0.000 2.027 13 L HA -0.211 4.129 4.340 0.000 0.000 0.206 13 L C 2.247 179.168 176.870 0.085 0.000 1.074 13 L CA 1.872 56.748 54.840 0.060 0.000 0.745 13 L CB -0.917 41.175 42.059 0.055 0.000 0.898 13 L HN 0.346 nan 8.230 nan 0.000 0.433 14 F N 0.140 120.081 119.950 -0.015 0.000 2.095 14 F HA -0.258 4.269 4.527 0.000 0.000 0.298 14 F C 2.235 178.028 175.800 -0.011 0.000 1.104 14 F CA 2.356 60.347 58.000 -0.014 0.000 1.232 14 F CB -0.748 38.242 39.000 -0.017 0.000 0.987 14 F HN 0.110 nan 8.300 nan 0.000 0.475 15 T N 0.601 115.194 114.554 0.064 0.000 2.821 15 T HA -0.121 4.229 4.350 0.000 0.000 0.267 15 T C 2.215 176.853 174.700 -0.102 0.000 1.046 15 T CA 1.239 63.312 62.100 -0.046 0.000 1.139 15 T CB -0.832 68.076 68.868 0.067 0.000 0.871 15 T HN 0.385 nan 8.240 nan 0.000 0.454 16 A N 1.430 124.215 122.820 -0.059 0.000 1.972 16 A HA 0.171 4.491 4.320 0.000 0.000 0.219 16 A C 2.601 180.124 177.584 -0.102 0.000 1.169 16 A CA 1.708 53.707 52.037 -0.063 0.000 0.635 16 A CB -0.947 18.028 19.000 -0.040 0.000 0.810 16 A HN 0.513 nan 8.150 nan 0.000 0.446 17 A N -0.455 122.280 122.820 -0.142 0.000 1.968 17 A HA 0.091 4.411 4.320 0.000 0.000 0.217 17 A C 2.095 179.555 177.584 -0.207 0.000 1.169 17 A CA 1.143 53.084 52.037 -0.161 0.000 0.638 17 A CB -0.461 18.444 19.000 -0.159 0.000 0.812 17 A HN 0.463 nan 8.150 nan 0.000 0.446 18 L N -0.429 120.617 121.223 -0.295 0.000 2.083 18 L HA -0.163 4.177 4.340 0.000 0.000 0.209 18 L C 2.515 179.299 176.870 -0.143 0.000 1.083 18 L CA 1.080 55.764 54.840 -0.260 0.000 0.752 18 L CB -0.591 41.293 42.059 -0.292 0.000 0.899 18 L HN 0.262 nan 8.230 nan 0.000 0.433 19 V N 0.164 120.009 119.914 -0.115 0.000 2.261 19 V HA -0.312 3.808 4.120 0.000 0.000 0.246 19 V C 2.779 178.834 176.094 -0.066 0.000 1.047 19 V CA 1.931 64.187 62.300 -0.073 0.000 1.015 19 V CB -1.034 30.755 31.823 -0.057 0.000 0.642 19 V HN 0.488 nan 8.190 nan 0.000 0.446 20 A N -0.574 122.202 122.820 -0.074 0.000 1.902 20 A HA -0.286 4.034 4.320 0.000 0.000 0.217 20 A C 2.294 179.842 177.584 -0.059 0.000 1.181 20 A CA 2.055 54.054 52.037 -0.063 0.000 0.623 20 A CB -0.589 18.369 19.000 -0.070 0.000 0.818 20 A HN 0.623 nan 8.150 nan 0.000 0.443 21 E N -0.384 119.773 120.200 -0.072 0.000 2.058 21 E HA -0.246 4.104 4.350 0.000 0.000 0.194 21 E C 2.281 178.853 176.600 -0.048 0.000 0.997 21 E CA 1.400 57.763 56.400 -0.062 0.000 0.801 21 E CB -0.092 29.559 29.700 -0.081 0.000 0.746 21 E HN 0.600 nan 8.360 nan 0.000 0.450 22 R N -0.256 120.214 120.500 -0.051 0.000 2.115 22 R HA -0.055 4.285 4.340 0.000 0.000 0.230 22 R C 2.520 178.802 176.300 -0.030 0.000 1.111 22 R CA 1.278 57.356 56.100 -0.037 0.000 0.976 22 R CB -0.065 30.212 30.300 -0.038 0.000 0.870 22 R HN 0.091 nan 8.270 nan 0.000 0.445 23 R N 0.046 120.527 120.500 -0.032 0.000 2.090 23 R HA -0.063 4.277 4.340 0.000 0.000 0.228 23 R C 2.178 178.465 176.300 -0.023 0.000 1.110 23 R CA 0.777 56.862 56.100 -0.025 0.000 0.973 23 R CB -0.322 29.963 30.300 -0.025 0.000 0.869 23 R HN 0.094 nan 8.270 nan 0.000 0.440 24 L N 0.841 122.047 121.223 -0.027 0.000 2.083 24 L HA -0.069 4.271 4.340 0.000 0.000 0.209 24 L C 2.195 179.052 176.870 -0.021 0.000 1.083 24 L CA 1.823 56.648 54.840 -0.025 0.000 0.752 24 L CB -0.515 41.525 42.059 -0.031 0.000 0.899 24 L HN 0.122 nan 8.230 nan 0.000 0.433 25 A N -0.550 122.257 122.820 -0.021 0.000 1.972 25 A HA -0.185 4.135 4.320 0.000 0.000 0.219 25 A C 2.341 179.917 177.584 -0.013 0.000 1.169 25 A CA 1.518 53.545 52.037 -0.016 0.000 0.635 25 A CB -0.543 18.447 19.000 -0.017 0.000 0.810 25 A HN 0.511 nan 8.150 nan 0.000 0.446 26 R N -1.514 118.977 120.500 -0.014 0.000 2.276 26 R HA 0.096 4.436 4.340 0.000 0.000 0.203 26 R C 1.206 177.500 176.300 -0.010 0.000 1.017 26 R CA 0.652 56.745 56.100 -0.011 0.000 1.010 26 R CB -0.149 30.144 30.300 -0.011 0.000 0.900 26 R HN 0.752 nan 8.270 nan 0.000 0.469 27 G N 0.969 109.763 108.800 -0.011 0.000 2.131 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.201 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.201 27 G C -0.014 174.880 174.900 -0.009 0.000 1.000 27 G CA -0.413 44.681 45.100 -0.010 0.000 0.680 27 G HN 0.113 nan 8.290 nan 0.000 0.514 28 L N -0.067 121.149 121.223 -0.011 0.000 2.399 28 L HA 0.464 4.804 4.340 0.000 0.000 0.266 28 L C 0.938 177.802 176.870 -0.010 0.000 1.114 28 L CA -0.613 54.222 54.840 -0.009 0.000 0.804 28 L CB 0.899 42.953 42.059 -0.010 0.000 1.146 28 L HN -0.003 nan 8.230 nan 0.000 0.451 29 K N 2.860 123.257 120.400 -0.006 0.000 2.276 29 K HA 0.380 4.700 4.320 0.000 0.000 0.285 29 K C -0.676 175.921 176.600 -0.004 0.000 1.062 29 K CA -0.354 55.930 56.287 -0.005 0.000 0.918 29 K CB 0.756 33.255 32.500 -0.001 0.000 1.055 29 K HN 0.397 nan 8.250 nan 0.000 0.477 30 L N 3.418 124.636 121.223 -0.009 0.000 2.461 30 L HA 0.015 4.355 4.340 0.000 0.000 0.272 30 L C 0.876 177.749 176.870 0.005 0.000 1.197 30 L CA -0.389 54.445 54.840 -0.010 0.000 0.836 30 L CB -0.017 42.027 42.059 -0.025 0.000 1.105 30 L HN 0.752 nan 8.230 nan 0.000 0.477 31 N N 0.657 119.364 118.700 0.011 0.000 2.495 31 N HA -0.010 4.730 4.740 0.000 0.000 0.294 31 N C 0.661 176.210 175.510 0.065 0.000 1.276 31 N CA -0.378 52.699 53.050 0.046 0.000 0.973 31 N CB 0.031 38.549 38.487 0.051 0.000 1.143 31 N HN 0.557 nan 8.380 nan 0.000 0.589 32 Y N 0.483 120.777 120.300 -0.009 0.000 2.049 32 Y HA -0.006 4.544 4.550 0.000 0.000 0.277 32 Y C -0.890 175.005 175.900 -0.008 0.000 1.143 32 Y CA 2.350 60.445 58.100 -0.008 0.000 1.115 32 Y CB -1.418 37.038 38.460 -0.005 0.000 0.975 32 Y HN 0.489 nan 8.280 nan 0.000 0.487 33 P HA -0.172 nan 4.420 nan 0.000 0.217 33 P C 0.879 178.059 177.300 -0.201 0.000 1.150 33 P CA 2.165 65.097 63.100 -0.280 0.000 0.832 33 P CB -0.072 31.588 31.700 -0.066 0.000 0.787 34 E N 0.079 120.210 120.200 -0.116 0.000 2.077 34 E HA -0.100 4.250 4.350 0.000 0.000 0.193 34 E C 2.325 178.861 176.600 -0.106 0.000 0.989 34 E CA 1.310 57.656 56.400 -0.090 0.000 0.800 34 E CB -0.387 29.280 29.700 -0.054 0.000 0.746 34 E HN 0.230 nan 8.360 nan 0.000 0.452 35 S N 0.419 116.048 115.700 -0.118 0.000 2.356 35 S HA -0.126 4.345 4.470 0.000 0.000 0.223 35 S C 2.231 176.750 174.600 -0.134 0.000 1.032 35 S CA 0.924 59.059 58.200 -0.107 0.000 1.005 35 S CB -0.158 62.994 63.200 -0.080 0.000 0.867 35 S HN 0.054 nan 8.310 nan 0.000 0.449 36 V N 2.080 121.860 119.914 -0.223 0.000 2.343 36 V HA -0.207 3.913 4.120 0.000 0.000 0.247 36 V C 2.638 178.657 176.094 -0.125 0.000 1.051 36 V CA 1.733 63.908 62.300 -0.208 0.000 1.036 36 V CB -1.219 30.391 31.823 -0.356 0.000 0.654 36 V HN 0.540 nan 8.190 nan 0.000 0.451 37 A N -0.408 122.337 122.820 -0.125 0.000 1.898 37 A HA -0.178 4.142 4.320 0.000 0.000 0.216 37 A C 2.167 179.721 177.584 -0.049 0.000 1.181 37 A CA 1.994 53.985 52.037 -0.077 0.000 0.620 37 A CB -0.549 18.401 19.000 -0.082 0.000 0.819 37 A HN 0.437 nan 8.150 nan 0.000 0.442 38 L N -0.021 121.168 121.223 -0.057 0.000 2.017 38 L HA -0.112 4.228 4.340 0.000 0.000 0.208 38 L C 2.308 179.187 176.870 0.016 0.000 1.073 38 L CA 1.807 56.627 54.840 -0.032 0.000 0.745 38 L CB -0.341 41.687 42.059 -0.052 0.000 0.894 38 L HN 0.448 nan 8.230 nan 0.000 0.432 39 I N -1.546 119.020 120.570 -0.006 0.000 2.252 39 I HA -0.269 3.901 4.170 0.000 0.000 0.245 39 I C 2.380 178.567 176.117 0.118 0.000 1.102 39 I CA 1.168 62.487 61.300 0.032 0.000 1.385 39 I CB -0.436 37.550 38.000 -0.023 0.000 1.064 39 I HN 0.185 nan 8.210 nan 0.000 0.414 40 S N 0.913 116.647 115.700 0.056 0.000 2.356 40 S HA -0.178 4.292 4.470 0.000 0.000 0.223 40 S C 2.286 176.932 174.600 0.078 0.000 1.032 40 S CA 1.445 59.679 58.200 0.057 0.000 1.005 40 S CB -0.404 62.807 63.200 0.017 0.000 0.867 40 S HN 0.547 nan 8.310 nan 0.000 0.449 41 A N 0.769 123.635 122.820 0.076 0.000 1.972 41 A HA -0.068 4.252 4.320 0.000 0.000 0.219 41 A C 1.877 179.525 177.584 0.107 0.000 1.169 41 A CA 1.335 53.424 52.037 0.087 0.000 0.635 41 A CB -0.799 18.234 19.000 0.055 0.000 0.810 41 A HN 0.523 nan 8.150 nan 0.000 0.446 42 F N 0.699 120.647 119.950 -0.004 0.000 2.102 42 F HA -0.149 4.378 4.527 0.000 0.000 0.298 42 F C 1.878 177.677 175.800 -0.002 0.000 1.105 42 F CA 1.803 59.803 58.000 -0.000 0.000 1.239 42 F CB -0.232 38.767 39.000 -0.002 0.000 0.991 42 F HN 0.180 nan 8.300 nan 0.000 0.474 43 I N 0.028 120.608 120.570 0.018 0.000 2.226 43 I HA -0.346 3.824 4.170 0.000 0.000 0.245 43 I C 2.473 178.486 176.117 -0.172 0.000 1.100 43 I CA 1.448 62.699 61.300 -0.083 0.000 1.374 43 I CB -0.483 37.564 38.000 0.079 0.000 1.057 43 I HN 0.217 nan 8.210 nan 0.000 0.413 44 M N -0.113 119.421 119.600 -0.110 0.000 2.108 44 M HA -0.196 4.284 4.480 0.000 0.000 0.261 44 M C 2.153 178.329 176.300 -0.206 0.000 1.066 44 M CA 1.573 56.788 55.300 -0.143 0.000 1.107 44 M CB -0.458 32.111 32.600 -0.052 0.000 1.356 44 M HN 0.167 nan 8.290 nan 0.000 0.406 45 E N 0.098 120.187 120.200 -0.186 0.000 2.152 45 E HA -0.058 4.292 4.350 0.000 0.000 0.192 45 E C 2.134 178.568 176.600 -0.276 0.000 0.983 45 E CA 1.265 57.549 56.400 -0.192 0.000 0.818 45 E CB -0.576 29.042 29.700 -0.136 0.000 0.758 45 E HN 0.583 nan 8.360 nan 0.000 0.467 46 G N 1.387 109.956 108.800 -0.386 0.000 2.418 46 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 46 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 46 G C 1.749 176.460 174.900 -0.315 0.000 1.158 46 G CA 1.273 46.157 45.100 -0.361 0.000 0.771 46 G HN 0.395 nan 8.290 nan 0.000 0.545 47 A N 0.703 123.225 122.820 -0.497 0.000 1.933 47 A HA -0.002 4.319 4.320 0.000 0.000 0.218 47 A C 2.335 179.616 177.584 -0.504 0.000 1.175 47 A CA 2.092 53.581 52.037 -0.913 0.000 0.628 47 A CB -0.383 17.686 19.000 -1.552 0.000 0.814 47 A HN 0.313 nan 8.150 nan 0.000 0.444 48 R N 0.478 120.773 120.500 -0.342 0.000 2.120 48 R HA -0.112 4.228 4.340 0.000 0.000 0.234 48 R C 1.053 177.264 176.300 -0.149 0.000 1.123 48 R CA 1.897 57.871 56.100 -0.209 0.000 0.975 48 R CB -0.635 29.566 30.300 -0.164 0.000 0.866 48 R HN 0.449 nan 8.270 nan 0.000 0.446 49 D N -1.171 119.139 120.400 -0.150 0.000 2.269 49 D HA 0.064 4.704 4.640 0.000 0.000 0.208 49 D C 0.886 177.148 176.300 -0.062 0.000 0.963 49 D CA 1.549 55.491 54.000 -0.096 0.000 0.864 49 D CB 0.118 40.859 40.800 -0.097 0.000 0.936 49 D HN 0.490 nan 8.370 nan 0.000 0.505 50 G N 0.470 109.230 108.800 -0.067 0.000 2.138 50 G HA2 -0.237 3.723 3.960 0.000 0.000 0.193 50 G HA3 -0.237 3.723 3.960 0.000 0.000 0.193 50 G C 0.204 175.145 174.900 0.069 0.000 0.998 50 G CA -0.339 44.768 45.100 0.011 0.000 0.668 50 G HN 0.248 nan 8.290 nan 0.000 0.516 51 K N 1.190 121.624 120.400 0.055 0.000 2.258 51 K HA 0.474 4.794 4.320 0.000 0.000 0.264 51 K C 1.246 177.995 176.600 0.248 0.000 1.007 51 K CA 0.399 56.749 56.287 0.105 0.000 0.941 51 K CB 0.771 33.303 32.500 0.053 0.000 0.966 51 K HN 0.492 nan 8.250 nan 0.000 0.480 52 S N 0.146 115.942 115.700 0.161 0.000 2.614 52 S HA 0.051 4.521 4.470 0.000 0.000 0.265 52 S C 1.401 176.057 174.600 0.094 0.000 1.303 52 S CA -0.951 57.310 58.200 0.102 0.000 1.000 52 S CB 1.183 64.402 63.200 0.033 0.000 0.935 52 S HN 0.335 nan 8.310 nan 0.000 0.551 53 V N 1.806 121.644 119.914 -0.126 0.000 2.343 53 V HA -0.179 3.941 4.120 0.000 0.000 0.247 53 V C 2.942 179.034 176.094 -0.002 0.000 1.051 53 V CA 2.364 64.585 62.300 -0.133 0.000 1.036 53 V CB -1.733 29.913 31.823 -0.296 0.000 0.654 53 V HN 1.029 nan 8.190 nan 0.000 0.451 54 A N -0.382 122.433 122.820 -0.008 0.000 1.908 54 A HA -0.231 4.089 4.320 0.000 0.000 0.218 54 A C 2.483 180.102 177.584 0.059 0.000 1.181 54 A CA 2.411 54.462 52.037 0.024 0.000 0.627 54 A CB -0.731 18.277 19.000 0.014 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.445 55 S N -0.100 115.642 115.700 0.070 0.000 2.368 55 S HA -0.081 4.389 4.470 0.000 0.000 0.225 55 S C 1.815 176.491 174.600 0.126 0.000 1.030 55 S CA 1.465 59.721 58.200 0.093 0.000 0.999 55 S CB -0.456 62.797 63.200 0.088 0.000 0.844 55 S HN 0.506 nan 8.310 nan 0.000 0.459 56 L N 0.902 122.208 121.223 0.137 0.000 2.093 56 L HA -0.052 4.288 4.340 0.000 0.000 0.208 56 L C 2.452 179.416 176.870 0.157 0.000 1.085 56 L CA 0.984 55.925 54.840 0.168 0.000 0.755 56 L CB -0.557 41.609 42.059 0.179 0.000 0.904 56 L HN 0.338 nan 8.230 nan 0.000 0.435 57 M N -0.628 119.039 119.600 0.112 0.000 2.267 57 M HA -0.224 4.256 4.480 0.000 0.000 0.263 57 M C 2.099 178.452 176.300 0.088 0.000 1.063 57 M CA 1.526 56.876 55.300 0.084 0.000 1.090 57 M CB -0.240 32.401 32.600 0.068 0.000 1.392 57 M HN 0.191 nan 8.290 nan 0.000 0.422 58 E N 0.791 121.059 120.200 0.113 0.000 2.079 58 E HA -0.079 4.271 4.350 0.000 0.000 0.191 58 E C 1.596 178.306 176.600 0.183 0.000 0.961 58 E CA 1.197 57.675 56.400 0.130 0.000 0.823 58 E CB -0.067 29.718 29.700 0.142 0.000 0.789 58 E HN 0.405 nan 8.360 nan 0.000 0.459 59 E N -0.121 120.223 120.200 0.239 0.000 2.160 59 E HA -0.149 4.201 4.350 0.000 0.000 0.195 59 E C 1.892 178.628 176.600 0.227 0.000 0.991 59 E CA 0.912 57.503 56.400 0.318 0.000 0.810 59 E CB -0.322 29.615 29.700 0.394 0.000 0.742 59 E HN 0.455 nan 8.360 nan 0.000 0.466 60 G N 1.032 109.956 108.800 0.207 0.000 2.470 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 60 G C 1.363 176.210 174.900 -0.089 0.000 1.121 60 G CA 0.179 45.336 45.100 0.095 0.000 0.766 60 G HN 0.156 nan 8.290 nan 0.000 0.553 61 R N -0.185 120.210 120.500 -0.175 0.000 2.320 61 R HA 0.134 4.474 4.340 0.000 0.000 0.211 61 R C 0.341 176.294 176.300 -0.578 0.000 0.931 61 R CA 0.210 56.095 56.100 -0.357 0.000 1.071 61 R CB 0.115 30.169 30.300 -0.411 0.000 1.025 61 R HN 0.383 nan 8.270 nan 0.000 0.495 62 H N -0.742 118.271 119.070 -0.095 0.000 2.575 62 H HA 0.169 4.725 4.556 0.000 0.000 0.256 62 H C 1.098 176.302 175.328 -0.207 0.000 1.162 62 H CA -0.115 55.865 56.048 -0.113 0.000 0.969 62 H CB 0.859 30.579 29.762 -0.070 0.000 1.796 62 H HN -0.066 nan 8.280 nan 0.000 0.607 63 V N 0.147 119.926 119.914 -0.225 0.000 2.500 63 V HA 0.069 4.189 4.120 0.000 0.000 0.243 63 V C 0.932 176.923 176.094 -0.172 0.000 1.039 63 V CA 1.029 63.133 62.300 -0.326 0.000 1.053 63 V CB 0.447 31.989 31.823 -0.469 0.000 0.695 63 V HN 0.124 nan 8.190 nan 0.000 0.463 64 L N 0.189 121.337 121.223 -0.125 0.000 2.401 64 L HA 0.562 4.902 4.340 0.000 0.000 0.266 64 L C -0.128 176.710 176.870 -0.053 0.000 0.991 64 L CA -0.305 54.488 54.840 -0.078 0.000 0.818 64 L CB 2.399 44.416 42.059 -0.071 0.000 1.321 64 L HN 0.220 nan 8.230 nan 0.000 0.413 65 T N -2.488 112.047 114.554 -0.032 0.000 2.948 65 T HA 0.352 4.702 4.350 0.000 0.000 0.285 65 T C 0.826 175.518 174.700 -0.014 0.000 1.019 65 T CA -0.755 61.334 62.100 -0.017 0.000 1.013 65 T CB 1.877 70.742 68.868 -0.004 0.000 1.117 65 T HN 0.635 nan 8.240 nan 0.000 0.533 66 R N 0.589 121.085 120.500 -0.007 0.000 2.159 66 R HA -0.117 4.223 4.340 0.000 0.000 0.237 66 R C 2.088 178.387 176.300 -0.002 0.000 1.131 66 R CA 1.832 57.931 56.100 -0.003 0.000 0.982 66 R CB -0.170 30.130 30.300 0.000 0.000 0.868 66 R HN 0.873 nan 8.270 nan 0.000 0.453 67 E N -0.208 119.991 120.200 -0.003 0.000 2.481 67 E HA -0.162 4.188 4.350 0.000 0.000 0.195 67 E C 0.760 177.357 176.600 -0.006 0.000 1.047 67 E CA 0.670 57.068 56.400 -0.003 0.000 0.867 67 E CB 0.191 29.890 29.700 -0.002 0.000 0.858 67 E HN 0.533 nan 8.360 nan 0.000 0.513 68 Q N 0.917 120.711 119.800 -0.009 0.000 2.282 68 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 68 Q C 0.601 176.594 176.000 -0.012 0.000 0.878 68 Q CA 0.059 55.854 55.803 -0.013 0.000 0.944 68 Q CB 1.451 30.177 28.738 -0.020 0.000 1.100 68 Q HN 0.249 nan 8.270 nan 0.000 0.509 69 V N -3.340 116.570 119.914 -0.006 0.000 3.074 69 V HA 0.529 4.650 4.120 0.000 0.000 0.314 69 V C -0.170 175.928 176.094 0.007 0.000 1.117 69 V CA -1.356 60.944 62.300 0.000 0.000 1.014 69 V CB 1.768 33.593 31.823 0.003 0.000 1.057 69 V HN 0.018 nan 8.190 nan 0.000 0.438 70 M N 1.626 121.234 119.600 0.014 0.000 2.232 70 M HA 0.282 4.762 4.480 0.000 0.000 0.321 70 M C 0.502 176.812 176.300 0.017 0.000 1.101 70 M CA 0.260 55.569 55.300 0.015 0.000 1.181 70 M CB 0.223 32.835 32.600 0.021 0.000 1.432 70 M HN 0.944 nan 8.290 nan 0.000 0.457 71 E N 0.371 120.578 120.200 0.012 0.000 2.452 71 E HA 0.109 4.459 4.350 0.000 0.000 0.261 71 E C 0.952 177.559 176.600 0.012 0.000 0.987 71 E CA 0.956 57.361 56.400 0.010 0.000 0.926 71 E CB 0.282 29.985 29.700 0.005 0.000 0.934 71 E HN 0.795 nan 8.360 nan 0.000 0.452 72 G N 2.650 111.456 108.800 0.011 0.000 2.284 72 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 72 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 72 G C 0.961 175.873 174.900 0.021 0.000 1.012 72 G CA 0.274 45.379 45.100 0.008 0.000 0.618 72 G HN 0.496 nan 8.290 nan 0.000 0.521 73 V N 2.166 122.104 119.914 0.040 0.000 2.287 73 V HA -0.133 3.987 4.120 0.000 0.000 0.248 73 V C 0.756 176.896 176.094 0.076 0.000 1.053 73 V CA 2.898 65.245 62.300 0.079 0.000 1.027 73 V CB -1.138 30.735 31.823 0.084 0.000 0.646 73 V HN 0.418 nan 8.190 nan 0.000 0.447 74 P HA -0.141 nan 4.420 nan 0.000 0.216 74 P C 1.366 178.689 177.300 0.038 0.000 1.150 74 P CA 1.271 64.391 63.100 0.034 0.000 0.837 74 P CB 0.010 31.721 31.700 0.018 0.000 0.786 75 E N -1.697 118.521 120.200 0.030 0.000 2.358 75 E HA 0.025 4.375 4.350 0.000 0.000 0.195 75 E C 1.710 178.323 176.600 0.022 0.000 1.010 75 E CA 0.801 57.214 56.400 0.021 0.000 0.856 75 E CB -0.658 29.047 29.700 0.008 0.000 0.795 75 E HN 0.285 nan 8.360 nan 0.000 0.504 76 M N -0.226 119.395 119.600 0.034 0.000 2.595 76 M HA 0.135 4.615 4.480 0.000 0.000 0.248 76 M C 0.027 176.399 176.300 0.121 0.000 1.119 76 M CA 0.653 55.960 55.300 0.013 0.000 1.079 76 M CB 0.509 33.077 32.600 -0.052 0.000 1.472 76 M HN -0.054 nan 8.290 nan 0.000 0.501 77 I N 1.361 122.011 120.570 0.134 0.000 2.750 77 I HA 0.167 4.337 4.170 0.000 0.000 0.279 77 I C -1.650 174.513 176.117 0.076 0.000 1.206 77 I CA -1.349 60.034 61.300 0.138 0.000 1.101 77 I CB 0.712 38.784 38.000 0.119 0.000 1.431 77 I HN -0.086 nan 8.210 nan 0.000 0.551 78 P HA -0.093 nan 4.420 nan 0.000 0.222 78 P C -0.409 176.935 177.300 0.073 0.000 1.147 78 P CA 1.335 64.474 63.100 0.066 0.000 0.790 78 P CB -0.045 31.693 31.700 0.065 0.000 0.780 79 D N -2.442 117.985 120.400 0.046 0.000 2.694 79 D HA 0.483 5.123 4.640 0.000 0.000 0.260 79 D C -1.230 175.057 176.300 -0.022 0.000 1.250 79 D CA -0.773 53.219 54.000 -0.013 0.000 0.763 79 D CB 0.368 41.129 40.800 -0.065 0.000 1.311 79 D HN -0.176 nan 8.370 nan 0.000 0.420 80 I N 0.115 120.650 120.570 -0.058 0.000 2.582 80 I HA 0.371 4.541 4.170 0.000 0.000 0.292 80 I C -0.985 175.105 176.117 -0.046 0.000 1.066 80 I CA -0.635 60.644 61.300 -0.035 0.000 1.053 80 I CB 2.034 40.019 38.000 -0.025 0.000 1.241 80 I HN 0.330 nan 8.210 nan 0.000 0.421 81 Q N 4.605 124.392 119.800 -0.021 0.000 2.347 81 Q HA 0.771 5.111 4.340 0.000 0.000 0.271 81 Q C -1.562 174.445 176.000 0.012 0.000 1.064 81 Q CA -0.682 55.114 55.803 -0.012 0.000 0.800 81 Q CB 3.721 32.450 28.738 -0.014 0.000 1.304 81 Q HN 0.426 nan 8.270 nan 0.000 0.438 82 V N 1.399 121.331 119.914 0.031 0.000 3.077 82 V HA 0.397 4.517 4.120 0.000 0.000 0.299 82 V C -1.760 174.376 176.094 0.070 0.000 1.276 82 V CA -0.405 61.920 62.300 0.042 0.000 0.993 82 V CB 2.514 34.361 31.823 0.039 0.000 1.076 82 V HN 0.806 nan 8.190 nan 0.000 0.434 83 E N 3.113 123.353 120.200 0.067 0.000 2.244 83 E HA 0.867 5.217 4.350 0.000 0.000 0.266 83 E C -0.676 175.970 176.600 0.076 0.000 0.914 83 E CA -0.609 55.853 56.400 0.102 0.000 0.794 83 E CB 2.393 32.140 29.700 0.078 0.000 1.210 83 E HN 1.062 nan 8.360 nan 0.000 0.414 84 A N 1.004 123.890 122.820 0.109 0.000 2.609 84 A HA 0.496 4.816 4.320 0.000 0.000 0.291 84 A C -0.884 176.711 177.584 0.018 0.000 1.096 84 A CA -0.760 51.262 52.037 -0.025 0.000 0.684 84 A CB 1.678 20.557 19.000 -0.202 0.000 1.282 84 A HN 0.424 nan 8.150 nan 0.000 0.412 85 T N 2.075 116.594 114.554 -0.058 0.000 2.776 85 T HA 0.448 4.798 4.350 0.000 0.000 0.292 85 T C -0.358 174.306 174.700 -0.060 0.000 0.921 85 T CA 0.744 62.845 62.100 0.002 0.000 1.038 85 T CB -1.052 67.805 68.868 -0.017 0.000 0.910 85 T HN 0.309 nan 8.240 nan 0.000 0.536 86 F N 3.423 123.361 119.950 -0.020 0.000 2.368 86 F HA 0.301 4.828 4.527 0.000 0.000 0.308 86 F C -1.037 174.751 175.800 -0.019 0.000 1.198 86 F CA -2.331 55.656 58.000 -0.021 0.000 1.130 86 F CB 0.351 39.340 39.000 -0.017 0.000 1.300 86 F HN 0.346 nan 8.300 nan 0.000 0.537 87 P HA -0.146 nan 4.420 nan 0.000 0.219 87 P C 0.086 177.435 177.300 0.083 0.000 1.146 87 P CA 1.379 64.533 63.100 0.090 0.000 0.808 87 P CB -0.006 31.738 31.700 0.074 0.000 0.779 88 D N -1.466 118.999 120.400 0.109 0.000 2.587 88 D HA 0.283 4.923 4.640 0.000 0.000 0.233 88 D C 0.893 177.231 176.300 0.062 0.000 1.213 88 D CA -0.214 53.822 54.000 0.060 0.000 0.827 88 D CB -0.454 40.361 40.800 0.025 0.000 1.006 88 D HN 0.117 nan 8.370 nan 0.000 0.490 89 G N 0.076 108.932 108.800 0.093 0.000 2.660 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 89 G C -0.510 174.476 174.900 0.143 0.000 1.328 89 G CA -0.502 44.649 45.100 0.085 0.000 0.884 89 G HN 0.239 nan 8.290 nan 0.000 0.531 90 S N 1.449 117.213 115.700 0.107 0.000 2.533 90 S HA 0.538 5.008 4.470 0.000 0.000 0.282 90 S C 0.248 174.914 174.600 0.111 0.000 1.304 90 S CA -0.035 58.247 58.200 0.136 0.000 1.063 90 S CB 0.950 64.196 63.200 0.078 0.000 0.881 90 S HN 0.642 nan 8.310 nan 0.000 0.493 91 K N 1.549 122.055 120.400 0.178 0.000 2.477 91 K HA 0.455 4.775 4.320 0.000 0.000 0.255 91 K C -1.171 175.479 176.600 0.084 0.000 0.952 91 K CA -0.892 55.389 56.287 -0.010 0.000 0.826 91 K CB 1.992 34.234 32.500 -0.430 0.000 1.331 91 K HN 0.446 nan 8.250 nan 0.000 0.437 92 L N 1.359 122.586 121.223 0.007 0.000 2.282 92 L HA 0.419 4.759 4.340 0.000 0.000 0.288 92 L C -1.118 175.766 176.870 0.024 0.000 1.033 92 L CA -0.456 54.406 54.840 0.038 0.000 0.807 92 L CB 1.461 43.528 42.059 0.014 0.000 1.209 92 L HN 0.306 nan 8.230 nan 0.000 0.423 93 V N 4.299 124.257 119.914 0.072 0.000 2.384 93 V HA 0.512 4.632 4.120 0.000 0.000 0.287 93 V C 0.008 176.109 176.094 0.011 0.000 1.020 93 V CA -0.394 61.944 62.300 0.062 0.000 0.850 93 V CB 1.527 33.437 31.823 0.145 0.000 0.987 93 V HN 0.868 nan 8.190 nan 0.000 0.436 94 T N 4.621 119.153 114.554 -0.037 0.000 2.791 94 T HA 0.495 4.845 4.350 0.000 0.000 0.288 94 T C -0.346 174.233 174.700 -0.202 0.000 0.999 94 T CA -0.342 61.673 62.100 -0.141 0.000 0.952 94 T CB 1.397 70.151 68.868 -0.189 0.000 0.938 94 T HN 0.337 nan 8.240 nan 0.000 0.444 95 V N 5.422 125.221 119.914 -0.192 0.000 2.328 95 V HA 0.294 4.414 4.120 0.000 0.000 0.278 95 V C 0.124 176.097 176.094 -0.201 0.000 1.021 95 V CA -0.972 61.248 62.300 -0.133 0.000 0.838 95 V CB 0.386 32.184 31.823 -0.040 0.000 0.999 95 V HN 0.826 nan 8.190 nan 0.000 0.447 96 H N 5.012 124.084 119.070 0.003 0.000 2.610 96 H HA 0.246 4.802 4.556 0.000 0.000 0.336 96 H C 0.545 175.864 175.328 -0.015 0.000 1.087 96 H CA -0.177 55.871 56.048 -0.001 0.000 1.405 96 H CB 0.736 30.499 29.762 0.001 0.000 1.460 96 H HN 0.674 nan 8.280 nan 0.000 0.538 97 N N 2.735 121.495 118.700 0.101 0.000 2.669 97 N HA -0.147 4.593 4.740 0.000 0.000 0.266 97 N C -1.679 173.828 175.510 -0.004 0.000 1.024 97 N CA 0.228 53.303 53.050 0.043 0.000 0.766 97 N CB -0.520 37.992 38.487 0.041 0.000 0.898 97 N HN 0.582 nan 8.380 nan 0.000 0.548 98 P HA -0.112 nan 4.420 nan 0.000 0.218 98 P C 0.659 177.911 177.300 -0.080 0.000 1.148 98 P CA 1.152 64.215 63.100 -0.063 0.000 0.822 98 P CB 0.413 32.082 31.700 -0.051 0.000 0.784 99 I N 1.350 121.893 120.570 -0.045 0.000 2.339 99 I HA 0.341 4.511 4.170 0.000 0.000 0.290 99 I C 0.653 176.754 176.117 -0.026 0.000 0.994 99 I CA -1.020 60.256 61.300 -0.040 0.000 1.191 99 I CB 1.289 39.276 38.000 -0.021 0.000 1.343 99 I HN -0.150 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.552 120.570 -0.029 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 100 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494