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 2xqd_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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 R N 0.213 120.543 120.500 -0.283 0.000 2.670 2 R HA 0.615 4.955 4.340 0.000 0.000 0.289 2 R C 0.109 176.011 176.300 -0.662 0.000 0.965 2 R CA -0.820 55.027 56.100 -0.421 0.000 0.899 2 R CB 2.609 32.650 30.300 -0.433 0.000 1.173 2 R HN 0.143 nan 8.270 nan 0.000 0.456 3 R N 3.024 123.277 120.500 -0.413 0.000 2.248 3 R HA 0.151 4.491 4.340 0.000 0.000 0.337 3 R C -0.996 175.167 176.300 -0.227 0.000 1.085 3 R CA 0.003 55.931 56.100 -0.287 0.000 0.934 3 R CB 0.188 30.422 30.300 -0.109 0.000 1.034 3 R HN 0.463 nan 8.270 nan 0.000 0.465 4 Y N 1.446 121.747 120.300 0.003 0.000 2.488 4 Y HA 0.321 4.871 4.550 0.000 0.000 0.325 4 Y C 0.203 176.095 175.900 -0.013 0.000 1.204 4 Y CA -1.086 57.021 58.100 0.011 0.000 1.229 4 Y CB 1.178 39.641 38.460 0.004 0.000 1.274 4 Y HN 0.431 nan 8.280 nan 0.000 0.493 5 E N 0.735 121.056 120.200 0.202 0.000 2.158 5 E HA 0.518 4.868 4.350 0.000 0.000 0.271 5 E C -1.469 175.165 176.600 0.057 0.000 0.911 5 E CA -0.726 55.716 56.400 0.069 0.000 0.767 5 E CB 1.979 31.847 29.700 0.279 0.000 1.120 5 E HN 0.282 nan 8.360 nan 0.000 0.405 6 V N 3.916 123.803 119.914 -0.045 0.000 2.394 6 V HA 0.260 4.380 4.120 0.000 0.000 0.282 6 V C -0.027 176.157 176.094 0.149 0.000 1.031 6 V CA -0.823 61.516 62.300 0.066 0.000 0.881 6 V CB 1.158 33.005 31.823 0.041 0.000 0.982 6 V HN 0.614 nan 8.190 nan 0.000 0.451 7 N N 4.982 123.798 118.700 0.195 0.000 2.407 7 N HA 0.620 5.360 4.740 0.000 0.000 0.277 7 N C -1.137 174.484 175.510 0.184 0.000 0.995 7 N CA -0.290 52.913 53.050 0.255 0.000 0.903 7 N CB 2.249 40.898 38.487 0.269 0.000 1.218 7 N HN 0.562 nan 8.380 nan 0.000 0.487 8 I N 2.012 122.686 120.570 0.173 0.000 2.533 8 I HA 0.392 4.562 4.170 0.000 0.000 0.290 8 I C -0.274 175.844 176.117 0.001 0.000 1.056 8 I CA -0.973 60.388 61.300 0.101 0.000 1.057 8 I CB 2.222 40.314 38.000 0.153 0.000 1.240 8 I HN -0.051 nan 8.210 nan 0.000 0.423 9 V N 6.684 126.544 119.914 -0.090 0.000 2.769 9 V HA 0.617 4.737 4.120 0.000 0.000 0.312 9 V C -0.166 175.852 176.094 -0.127 0.000 1.058 9 V CA -0.495 61.639 62.300 -0.277 0.000 0.952 9 V CB 2.324 33.892 31.823 -0.424 0.000 1.019 9 V HN 0.479 nan 8.190 nan 0.000 0.445 10 L N 1.369 122.532 121.223 -0.100 0.000 2.397 10 L HA 0.508 4.848 4.340 0.000 0.000 0.251 10 L C -0.065 176.802 176.870 -0.005 0.000 1.064 10 L CA -0.662 54.178 54.840 -0.000 0.000 0.859 10 L CB 1.514 43.634 42.059 0.101 0.000 1.468 10 L HN 0.537 nan 8.230 nan 0.000 0.411 11 N N 2.626 121.320 118.700 -0.010 0.000 2.414 11 N HA 0.032 4.772 4.740 0.000 0.000 0.268 11 N C -1.752 173.751 175.510 -0.012 0.000 1.286 11 N CA -0.948 52.091 53.050 -0.019 0.000 0.896 11 N CB 1.095 39.565 38.487 -0.028 0.000 1.093 11 N HN 0.352 nan 8.380 nan 0.000 0.480 12 P HA -0.109 nan 4.420 nan 0.000 0.217 12 P C -0.485 176.802 177.300 -0.022 0.000 1.150 12 P CA 1.081 64.202 63.100 0.036 0.000 0.832 12 P CB 0.206 31.936 31.700 0.051 0.000 0.787 13 N N 1.329 120.012 118.700 -0.027 0.000 2.663 13 N HA 0.207 4.947 4.740 0.000 0.000 0.250 13 N C -0.375 175.098 175.510 -0.061 0.000 1.129 13 N CA 0.233 53.260 53.050 -0.038 0.000 0.995 13 N CB 0.409 38.883 38.487 -0.021 0.000 1.324 13 N HN 0.190 nan 8.380 nan 0.000 0.512 14 L N 2.525 123.687 121.223 -0.101 0.000 2.491 14 L HA 0.161 4.501 4.340 0.000 0.000 0.267 14 L C -0.335 176.457 176.870 -0.130 0.000 0.971 14 L CA -0.650 54.119 54.840 -0.117 0.000 0.857 14 L CB 2.130 44.094 42.059 -0.158 0.000 1.226 14 L HN 0.419 nan 8.230 nan 0.000 0.408 15 D N 4.430 124.777 120.400 -0.087 0.000 2.423 15 D HA -0.086 4.554 4.640 0.000 0.000 0.238 15 D C 1.128 177.376 176.300 -0.086 0.000 1.142 15 D CA -0.210 53.744 54.000 -0.076 0.000 0.884 15 D CB 1.153 41.924 40.800 -0.049 0.000 1.199 15 D HN 0.567 nan 8.370 nan 0.000 0.438 16 Q N 2.325 122.079 119.800 -0.078 0.000 2.268 16 Q HA -0.269 4.071 4.340 0.000 0.000 0.213 16 Q C 1.239 177.209 176.000 -0.051 0.000 0.995 16 Q CA 2.057 57.820 55.803 -0.068 0.000 0.901 16 Q CB -1.088 27.626 28.738 -0.039 0.000 0.921 16 Q HN 0.478 nan 8.270 nan 0.000 0.421 17 S N 1.080 116.754 115.700 -0.042 0.000 2.387 17 S HA -0.075 4.395 4.470 0.000 0.000 0.226 17 S C 1.905 176.485 174.600 -0.034 0.000 1.026 17 S CA 1.278 59.459 58.200 -0.031 0.000 0.972 17 S CB -0.042 63.143 63.200 -0.025 0.000 0.814 17 S HN 0.544 nan 8.310 nan 0.000 0.477 18 Q N 0.264 120.036 119.800 -0.047 0.000 2.302 18 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 18 Q C 2.037 178.001 176.000 -0.059 0.000 0.936 18 Q CA 0.332 56.107 55.803 -0.047 0.000 0.886 18 Q CB -0.108 28.600 28.738 -0.050 0.000 0.986 18 Q HN 0.419 nan 8.270 nan 0.000 0.487 19 L N 0.131 121.298 121.223 -0.093 0.000 2.313 19 L HA 0.050 4.390 4.340 0.000 0.000 0.214 19 L C 1.918 178.760 176.870 -0.046 0.000 1.119 19 L CA 0.515 55.279 54.840 -0.126 0.000 0.809 19 L CB -0.013 41.886 42.059 -0.266 0.000 0.933 19 L HN 0.132 nan 8.230 nan 0.000 0.449 20 A N -0.810 121.992 122.820 -0.030 0.000 2.081 20 A HA -0.000 4.320 4.320 0.000 0.000 0.214 20 A C 2.005 179.592 177.584 0.005 0.000 1.158 20 A CA 0.312 52.349 52.037 -0.000 0.000 0.724 20 A CB -0.243 18.755 19.000 -0.003 0.000 0.826 20 A HN 0.342 nan 8.150 nan 0.000 0.463 21 L N 0.003 121.222 121.223 -0.007 0.000 2.007 21 L HA -0.073 4.267 4.340 0.000 0.000 0.205 21 L C 2.400 179.271 176.870 0.002 0.000 1.073 21 L CA 1.852 56.689 54.840 -0.005 0.000 0.744 21 L CB -1.082 40.969 42.059 -0.013 0.000 0.898 21 L HN 0.384 nan 8.230 nan 0.000 0.435 22 E N 0.117 120.320 120.200 0.005 0.000 2.012 22 E HA -0.291 4.059 4.350 0.000 0.000 0.197 22 E C 2.003 178.630 176.600 0.045 0.000 1.007 22 E CA 1.081 57.493 56.400 0.019 0.000 0.816 22 E CB -0.376 29.338 29.700 0.024 0.000 0.762 22 E HN 0.336 nan 8.360 nan 0.000 0.451 23 K N 0.831 121.275 120.400 0.073 0.000 2.444 23 K HA -0.222 4.098 4.320 0.000 0.000 0.200 23 K C 1.902 178.557 176.600 0.091 0.000 1.045 23 K CA 1.394 57.752 56.287 0.118 0.000 0.934 23 K CB 0.090 32.668 32.500 0.130 0.000 0.756 23 K HN 0.130 nan 8.250 nan 0.000 0.477 24 E N -0.164 120.063 120.200 0.046 0.000 2.175 24 E HA -0.060 4.290 4.350 0.000 0.000 0.195 24 E C 1.866 178.463 176.600 -0.005 0.000 0.934 24 E CA -0.035 56.379 56.400 0.023 0.000 0.870 24 E CB 0.059 29.767 29.700 0.013 0.000 0.838 24 E HN 0.179 nan 8.360 nan 0.000 0.474 25 I N 2.193 122.756 120.570 -0.012 0.000 2.264 25 I HA -0.241 3.929 4.170 0.000 0.000 0.248 25 I C 2.043 178.125 176.117 -0.060 0.000 1.111 25 I CA 1.162 62.440 61.300 -0.036 0.000 1.382 25 I CB -0.577 37.403 38.000 -0.033 0.000 1.060 25 I HN 0.253 nan 8.210 nan 0.000 0.418 26 I N 0.383 120.929 120.570 -0.040 0.000 2.208 26 I HA -0.345 3.825 4.170 0.000 0.000 0.245 26 I C 2.553 178.594 176.117 -0.126 0.000 1.097 26 I CA 1.152 62.409 61.300 -0.072 0.000 1.363 26 I CB -0.375 37.622 38.000 -0.005 0.000 1.051 26 I HN 0.318 nan 8.210 nan 0.000 0.413 27 Q N 0.517 120.267 119.800 -0.083 0.000 2.084 27 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 27 Q C 2.335 178.278 176.000 -0.094 0.000 0.978 27 Q CA 1.424 57.171 55.803 -0.093 0.000 0.844 27 Q CB -0.315 28.404 28.738 -0.032 0.000 0.898 27 Q HN 0.544 nan 8.270 nan 0.000 0.426 28 R N 0.387 120.839 120.500 -0.079 0.000 2.083 28 R HA -0.144 4.196 4.340 0.000 0.000 0.237 28 R C 2.323 178.544 176.300 -0.132 0.000 1.137 28 R CA 1.336 57.387 56.100 -0.082 0.000 0.951 28 R CB -0.526 29.731 30.300 -0.071 0.000 0.851 28 R HN 0.222 nan 8.270 nan 0.000 0.434 29 A N 1.606 124.316 122.820 -0.182 0.000 1.851 29 A HA -0.169 4.151 4.320 0.000 0.000 0.216 29 A C 2.285 179.696 177.584 -0.289 0.000 1.195 29 A CA 1.355 53.205 52.037 -0.313 0.000 0.622 29 A CB -0.777 18.044 19.000 -0.298 0.000 0.831 29 A HN 0.175 nan 8.150 nan 0.000 0.444 30 L N -0.971 120.131 121.223 -0.202 0.000 1.990 30 L HA -0.276 4.064 4.340 0.000 0.000 0.213 30 L C 2.653 179.489 176.870 -0.057 0.000 1.072 30 L CA 2.024 56.783 54.840 -0.135 0.000 0.755 30 L CB -0.745 41.189 42.059 -0.208 0.000 0.889 30 L HN 0.543 nan 8.230 nan 0.000 0.432 31 E N 0.855 121.013 120.200 -0.070 0.000 2.035 31 E HA -0.322 4.028 4.350 0.000 0.000 0.204 31 E C 1.985 178.595 176.600 0.017 0.000 1.025 31 E CA 2.008 58.391 56.400 -0.029 0.000 0.835 31 E CB -0.352 29.326 29.700 -0.037 0.000 0.764 31 E HN 0.338 nan 8.360 nan 0.000 0.457 32 N N -0.974 117.732 118.700 0.010 0.000 2.443 32 N HA -0.175 4.565 4.740 0.000 0.000 0.184 32 N C 0.813 176.501 175.510 0.296 0.000 1.037 32 N CA 0.918 54.023 53.050 0.092 0.000 0.896 32 N CB -0.068 38.442 38.487 0.039 0.000 0.959 32 N HN 0.264 nan 8.380 nan 0.000 0.442 33 Y N -0.334 119.949 120.300 -0.028 0.000 2.462 33 Y HA 0.297 4.847 4.550 0.000 0.000 0.261 33 Y C 1.533 177.424 175.900 -0.015 0.000 1.146 33 Y CA 0.182 58.269 58.100 -0.021 0.000 1.283 33 Y CB 0.004 38.448 38.460 -0.026 0.000 1.090 33 Y HN 0.138 nan 8.280 nan 0.000 0.526 34 G N 0.466 109.341 108.800 0.124 0.000 2.288 34 G HA2 0.014 3.974 3.960 0.000 0.000 0.205 34 G HA3 0.014 3.974 3.960 0.000 0.000 0.205 34 G C -0.172 174.750 174.900 0.037 0.000 1.071 34 G CA -0.073 45.060 45.100 0.056 0.000 0.788 34 G HN 0.549 nan 8.290 nan 0.000 0.491 35 A N 0.579 123.411 122.820 0.021 0.000 2.273 35 A HA 0.745 5.065 4.320 0.000 0.000 0.320 35 A C 0.691 178.254 177.584 -0.034 0.000 1.358 35 A CA -0.322 51.708 52.037 -0.011 0.000 0.910 35 A CB 0.358 19.332 19.000 -0.043 0.000 1.159 35 A HN 0.700 nan 8.150 nan 0.000 0.526 36 R N 3.732 124.214 120.500 -0.029 0.000 3.247 36 R HA 0.244 4.584 4.340 0.000 0.000 0.212 36 R C -0.721 175.557 176.300 -0.036 0.000 1.604 36 R CA -0.230 55.853 56.100 -0.029 0.000 1.279 36 R CB -0.549 29.736 30.300 -0.026 0.000 1.277 36 R HN 0.477 nan 8.270 nan 0.000 0.669 37 V N 5.195 125.083 119.914 -0.043 0.000 2.546 37 V HA -0.149 3.971 4.120 0.000 0.000 0.279 37 V C 0.923 177.010 176.094 -0.010 0.000 0.968 37 V CA 0.978 63.255 62.300 -0.038 0.000 1.157 37 V CB -0.454 31.354 31.823 -0.025 0.000 0.938 37 V HN 0.749 nan 8.190 nan 0.000 0.464 38 E N 4.062 124.250 120.200 -0.021 0.000 3.788 38 E HA 0.263 4.613 4.350 0.000 0.000 0.520 38 E C 0.404 177.010 176.600 0.009 0.000 0.441 38 E CA -0.881 55.516 56.400 -0.005 0.000 3.107 38 E CB 0.420 30.113 29.700 -0.011 0.000 2.281 38 E HN 0.561 nan 8.360 nan 0.000 0.492 39 K N 0.499 120.913 120.400 0.023 0.000 2.457 39 K HA 0.124 4.444 4.320 0.000 0.000 0.269 39 K C -0.570 176.045 176.600 0.025 0.000 0.969 39 K CA 0.241 56.566 56.287 0.064 0.000 0.921 39 K CB 0.452 33.039 32.500 0.145 0.000 0.940 39 K HN 0.149 nan 8.250 nan 0.000 0.517 40 V N 1.649 121.622 119.914 0.098 0.000 2.766 40 V HA 0.095 4.215 4.120 0.000 0.000 0.286 40 V C -1.126 175.063 176.094 0.157 0.000 1.237 40 V CA -0.537 61.792 62.300 0.048 0.000 0.934 40 V CB 1.391 33.228 31.823 0.023 0.000 1.068 40 V HN 0.758 nan 8.190 nan 0.000 0.451 41 E N 3.940 124.384 120.200 0.406 0.000 2.330 41 E HA 0.562 4.912 4.350 0.000 0.000 0.256 41 E C -0.500 176.147 176.600 0.078 0.000 1.146 41 E CA -0.586 55.961 56.400 0.245 0.000 0.945 41 E CB 1.937 31.767 29.700 0.217 0.000 1.182 41 E HN 0.747 nan 8.360 nan 0.000 0.480 42 E N 1.359 121.563 120.200 0.007 0.000 2.829 42 E HA 0.032 4.382 4.350 0.000 0.000 0.369 42 E C 0.118 176.662 176.600 -0.094 0.000 1.097 42 E CA -0.046 56.313 56.400 -0.069 0.000 0.822 42 E CB -0.048 29.613 29.700 -0.064 0.000 1.502 42 E HN 0.280 nan 8.360 nan 0.000 0.387 43 L N 1.408 122.570 121.223 -0.102 0.000 2.349 43 L HA -0.007 4.333 4.340 0.000 0.000 0.220 43 L C 1.635 178.428 176.870 -0.128 0.000 1.130 43 L CA 2.250 57.022 54.840 -0.113 0.000 0.791 43 L CB -2.295 39.675 42.059 -0.149 0.000 0.918 43 L HN 0.768 nan 8.230 nan 0.000 0.444 44 G N -0.054 108.581 108.800 -0.276 0.000 2.559 44 G HA2 -0.343 3.617 3.960 0.000 0.000 0.282 44 G HA3 -0.343 3.617 3.960 0.000 0.000 0.282 44 G C -0.162 174.563 174.900 -0.291 0.000 1.177 44 G CA 0.196 45.017 45.100 -0.466 0.000 0.960 44 G HN 0.232 nan 8.290 nan 0.000 0.540 45 L N 1.989 123.262 121.223 0.084 0.000 2.280 45 L HA 0.787 5.127 4.340 0.000 0.000 0.287 45 L C 0.609 177.561 176.870 0.135 0.000 1.023 45 L CA -0.260 54.703 54.840 0.205 0.000 0.819 45 L CB 1.210 43.420 42.059 0.253 0.000 1.212 45 L HN 0.662 nan 8.230 nan 0.000 0.420 46 R N 3.215 123.831 120.500 0.194 0.000 2.939 46 R HA 0.601 4.941 4.340 0.000 0.000 0.254 46 R C -0.779 175.588 176.300 0.113 0.000 1.123 46 R CA -1.146 55.003 56.100 0.081 0.000 1.020 46 R CB 1.599 31.837 30.300 -0.103 0.000 1.206 46 R HN 0.447 nan 8.270 nan 0.000 0.491 47 R N 1.406 121.927 120.500 0.035 0.000 2.210 47 R HA 0.245 4.585 4.340 0.000 0.000 0.338 47 R C -0.276 176.035 176.300 0.018 0.000 1.062 47 R CA -0.307 55.811 56.100 0.030 0.000 0.902 47 R CB 0.241 30.544 30.300 0.005 0.000 1.050 47 R HN 0.283 nan 8.270 nan 0.000 0.461 48 L N 2.062 123.301 121.223 0.027 0.000 2.456 48 L HA 0.026 4.366 4.340 0.000 0.000 0.272 48 L C 1.574 178.385 176.870 -0.100 0.000 1.189 48 L CA 0.021 54.830 54.840 -0.051 0.000 0.846 48 L CB 0.708 42.696 42.059 -0.119 0.000 1.111 48 L HN 0.785 nan 8.230 nan 0.000 0.475 49 A N 3.621 126.348 122.820 -0.155 0.000 2.121 49 A HA -0.044 4.276 4.320 0.000 0.000 0.218 49 A C 0.260 177.895 177.584 0.085 0.000 1.154 49 A CA 1.128 53.152 52.037 -0.020 0.000 0.679 49 A CB -0.422 18.620 19.000 0.071 0.000 0.795 49 A HN 0.734 nan 8.150 nan 0.000 0.458 50 Y N -4.636 115.690 120.300 0.045 0.000 2.604 50 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 50 Y C -3.164 172.760 175.900 0.039 0.000 1.158 50 Y CA -3.135 54.986 58.100 0.035 0.000 1.056 50 Y CB 0.413 38.891 38.460 0.029 0.000 1.330 50 Y HN -0.125 nan 8.280 nan 0.000 0.457 51 P HA 0.064 nan 4.420 nan 0.000 0.252 51 P C -0.385 176.989 177.300 0.123 0.000 1.183 51 P CA 0.839 64.001 63.100 0.103 0.000 0.973 51 P CB 0.183 31.943 31.700 0.101 0.000 0.990 52 I N 2.940 123.526 120.570 0.026 0.000 2.256 52 I HA 0.249 4.419 4.170 0.000 0.000 0.294 52 I C 0.955 177.087 176.117 0.025 0.000 1.127 52 I CA -0.253 61.070 61.300 0.037 0.000 1.247 52 I CB -0.074 37.900 38.000 -0.043 0.000 1.460 52 I HN 0.443 nan 8.210 nan 0.000 0.511 53 A N 5.151 127.998 122.820 0.046 0.000 3.095 53 A HA -0.222 4.098 4.320 0.000 0.000 0.248 53 A C 1.225 178.822 177.584 0.022 0.000 1.369 53 A CA 1.008 53.061 52.037 0.028 0.000 0.843 53 A CB -1.373 17.634 19.000 0.012 0.000 1.064 53 A HN 0.764 nan 8.150 nan 0.000 0.636 54 K N -1.784 118.635 120.400 0.032 0.000 5.709 54 K HA -0.151 4.169 4.320 0.000 0.000 0.463 54 K C -0.138 176.476 176.600 0.022 0.000 0.351 54 K CA 1.460 57.763 56.287 0.027 0.000 1.967 54 K CB -2.105 30.406 32.500 0.018 0.000 0.582 54 K HN 0.852 nan 8.250 nan 0.000 0.657 55 D N 3.949 124.357 120.400 0.013 0.000 2.520 55 D HA 0.004 4.644 4.640 0.000 0.000 0.243 55 D C -1.266 175.039 176.300 0.008 0.000 1.160 55 D CA -0.345 53.660 54.000 0.009 0.000 0.877 55 D CB 0.833 41.635 40.800 0.002 0.000 1.150 55 D HN 0.133 nan 8.370 nan 0.000 0.494 56 P HA -0.089 nan 4.420 nan 0.000 0.237 56 P C -0.235 177.072 177.300 0.011 0.000 1.178 56 P CA 0.797 63.904 63.100 0.013 0.000 0.766 56 P CB 0.594 32.306 31.700 0.020 0.000 0.876 57 Q N -0.807 119.006 119.800 0.022 0.000 2.458 57 Q HA 0.753 5.093 4.340 0.000 0.000 0.282 57 Q C -0.254 175.772 176.000 0.042 0.000 1.106 57 Q CA -1.043 54.792 55.803 0.053 0.000 0.814 57 Q CB 2.158 30.934 28.738 0.064 0.000 1.425 57 Q HN -0.105 nan 8.270 nan 0.000 0.437 58 G N 0.013 108.865 108.800 0.086 0.000 2.706 58 G HA2 0.383 4.343 3.960 0.000 0.000 0.297 58 G HA3 0.383 4.343 3.960 0.000 0.000 0.297 58 G C -2.250 172.652 174.900 0.003 0.000 1.403 58 G CA -0.553 44.517 45.100 -0.050 0.000 0.954 58 G HN 0.463 nan 8.290 nan 0.000 0.500 59 Y N 2.185 122.388 120.300 -0.162 0.000 2.600 59 Y HA 0.569 5.119 4.550 -0.000 0.000 0.351 59 Y C -0.516 175.303 175.900 -0.135 0.000 1.042 59 Y CA -1.244 56.819 58.100 -0.061 0.000 1.333 59 Y CB -0.165 38.272 38.460 -0.039 0.000 1.172 59 Y HN 0.290 nan 8.280 nan 0.000 0.517 60 F N 5.827 125.585 119.950 -0.320 0.000 2.399 60 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 60 F C -0.318 175.271 175.800 -0.352 0.000 1.106 60 F CA -0.197 57.656 58.000 -0.245 0.000 1.196 60 F CB 0.676 39.577 39.000 -0.165 0.000 1.163 60 F HN 0.281 nan 8.300 nan 0.000 0.547 61 L N 2.534 123.756 121.223 -0.002 0.000 2.436 61 L HA 0.424 4.764 4.340 0.000 0.000 0.268 61 L C -1.431 175.457 176.870 0.030 0.000 0.974 61 L CA -0.455 54.341 54.840 -0.074 0.000 0.826 61 L CB 1.820 43.846 42.059 -0.053 0.000 1.291 61 L HN 0.739 nan 8.230 nan 0.000 0.406 62 W N 3.203 124.314 121.300 -0.314 0.000 2.820 62 W HA 0.632 5.292 4.660 0.000 0.000 0.350 62 W C -1.264 174.967 176.519 -0.481 0.000 1.116 62 W CA -0.267 56.942 57.345 -0.226 0.000 1.146 62 W CB 1.314 30.708 29.460 -0.110 0.000 1.433 62 W HN 0.346 nan 8.180 nan 0.000 0.561 63 Y N 0.377 120.073 120.300 -1.008 0.000 3.119 63 Y HA 0.382 4.932 4.550 0.000 0.000 0.247 63 Y C -0.411 174.626 175.900 -1.439 0.000 2.296 63 Y CA -0.439 57.144 58.100 -0.862 0.000 0.956 63 Y CB 0.666 38.871 38.460 -0.425 0.000 2.059 63 Y HN 0.309 nan 8.280 nan 0.000 0.428 64 Q N 1.239 120.736 119.800 -0.505 0.000 4.109 64 Q HA 0.297 4.637 4.340 0.000 0.000 0.112 64 Q C -2.052 173.853 176.000 -0.160 0.000 0.839 64 Q CA -0.196 55.369 55.803 -0.398 0.000 1.022 64 Q CB -0.537 27.937 28.738 -0.439 0.000 1.438 64 Q HN 0.517 nan 8.270 nan 0.000 0.544 65 V N -1.049 118.801 119.914 -0.106 0.000 3.214 65 V HA 0.713 4.833 4.120 0.000 0.000 0.306 65 V C -0.062 175.996 176.094 -0.061 0.000 1.078 65 V CA -0.023 62.234 62.300 -0.071 0.000 1.077 65 V CB 1.790 33.577 31.823 -0.061 0.000 1.121 65 V HN 0.586 nan 8.190 nan 0.000 0.468 66 E N 2.635 122.795 120.200 -0.067 0.000 2.244 66 E HA 0.674 5.024 4.350 0.000 0.000 0.260 66 E C -0.748 175.806 176.600 -0.077 0.000 0.884 66 E CA -0.787 55.545 56.400 -0.113 0.000 0.777 66 E CB 1.580 31.226 29.700 -0.090 0.000 1.197 66 E HN 0.962 nan 8.360 nan 0.000 0.416 67 M N 2.035 121.581 119.600 -0.091 0.000 2.948 67 M HA 0.683 5.163 4.480 0.000 0.000 0.278 67 M C -2.747 173.554 176.300 0.002 0.000 1.293 67 M CA -2.200 53.099 55.300 -0.002 0.000 0.777 67 M CB 2.237 34.893 32.600 0.093 0.000 1.713 67 M HN 0.074 nan 8.290 nan 0.000 0.444 68 P HA 0.122 nan 4.420 nan 0.000 0.286 68 P C 0.024 177.386 177.300 0.104 0.000 1.321 68 P CA 0.066 63.189 63.100 0.038 0.000 0.790 68 P CB 0.612 32.318 31.700 0.011 0.000 0.897 69 E N 4.252 124.533 120.200 0.136 0.000 2.164 69 E HA -0.283 4.067 4.350 0.000 0.000 0.206 69 E C 0.713 177.376 176.600 0.105 0.000 1.032 69 E CA 1.823 58.358 56.400 0.224 0.000 0.832 69 E CB -0.997 28.807 29.700 0.173 0.000 0.742 69 E HN 0.524 nan 8.360 nan 0.000 0.460 70 D N 0.778 121.203 120.400 0.043 0.000 2.351 70 D HA -0.166 4.474 4.640 0.000 0.000 0.216 70 D C 1.523 177.797 176.300 -0.042 0.000 0.968 70 D CA 0.670 54.668 54.000 -0.003 0.000 0.899 70 D CB -0.312 40.479 40.800 -0.015 0.000 0.907 70 D HN 0.268 nan 8.370 nan 0.000 0.514 71 R N -0.009 120.462 120.500 -0.048 0.000 2.509 71 R HA 0.136 4.476 4.340 0.000 0.000 0.297 71 R C 1.881 178.125 176.300 -0.093 0.000 0.951 71 R CA -0.082 55.939 56.100 -0.131 0.000 1.103 71 R CB 0.861 31.025 30.300 -0.228 0.000 1.283 71 R HN 0.015 nan 8.270 nan 0.000 0.534 72 V N 1.145 121.041 119.914 -0.031 0.000 2.490 72 V HA -0.214 3.906 4.120 0.000 0.000 0.250 72 V C 1.530 177.576 176.094 -0.079 0.000 1.061 72 V CA 1.827 64.091 62.300 -0.061 0.000 1.064 72 V CB -0.216 31.456 31.823 -0.252 0.000 0.670 72 V HN 0.322 nan 8.190 nan 0.000 0.461 73 N N 0.605 119.257 118.700 -0.079 0.000 2.142 73 N HA -0.123 4.617 4.740 0.000 0.000 0.186 73 N C 1.491 176.995 175.510 -0.011 0.000 1.023 73 N CA 1.873 54.890 53.050 -0.055 0.000 0.852 73 N CB -0.370 38.086 38.487 -0.052 0.000 0.998 73 N HN 0.574 nan 8.380 nan 0.000 0.424 74 D N 0.526 120.914 120.400 -0.019 0.000 2.317 74 D HA -0.073 4.567 4.640 0.000 0.000 0.211 74 D C 1.924 178.390 176.300 0.276 0.000 0.966 74 D CA 0.041 54.067 54.000 0.044 0.000 0.876 74 D CB 0.089 40.839 40.800 -0.083 0.000 0.927 74 D HN 0.152 nan 8.370 nan 0.000 0.519 75 L N 1.585 122.968 121.223 0.267 0.000 1.973 75 L HA -0.020 4.320 4.340 0.000 0.000 0.208 75 L C 2.249 179.209 176.870 0.149 0.000 1.073 75 L CA 1.876 56.971 54.840 0.424 0.000 0.746 75 L CB -1.133 41.103 42.059 0.296 0.000 0.891 75 L HN -0.039 nan 8.230 nan 0.000 0.433 76 A N -0.089 122.774 122.820 0.071 0.000 1.958 76 A HA -0.315 4.005 4.320 0.000 0.000 0.221 76 A C 2.564 180.166 177.584 0.031 0.000 1.178 76 A CA 2.226 54.279 52.037 0.026 0.000 0.642 76 A CB -0.816 18.184 19.000 0.000 0.000 0.816 76 A HN 0.598 nan 8.150 nan 0.000 0.453 77 R N -0.407 120.123 120.500 0.050 0.000 2.066 77 R HA -0.196 4.144 4.340 0.000 0.000 0.232 77 R C 2.124 178.446 176.300 0.036 0.000 1.131 77 R CA 1.901 58.026 56.100 0.042 0.000 0.955 77 R CB -0.316 30.015 30.300 0.051 0.000 0.851 77 R HN 0.512 nan 8.270 nan 0.000 0.432 78 E N 0.881 121.114 120.200 0.056 0.000 2.049 78 E HA -0.198 4.152 4.350 0.000 0.000 0.198 78 E C 2.067 178.639 176.600 -0.048 0.000 1.007 78 E CA 1.882 58.273 56.400 -0.015 0.000 0.809 78 E CB -0.383 29.234 29.700 -0.137 0.000 0.749 78 E HN 0.426 nan 8.360 nan 0.000 0.450 79 L N 0.121 121.315 121.223 -0.048 0.000 1.990 79 L HA -0.237 4.103 4.340 0.000 0.000 0.213 79 L C 2.624 179.484 176.870 -0.017 0.000 1.072 79 L CA 1.948 56.764 54.840 -0.041 0.000 0.755 79 L CB -0.598 41.446 42.059 -0.025 0.000 0.889 79 L HN 0.134 nan 8.230 nan 0.000 0.432 80 R N 0.012 120.509 120.500 -0.004 0.000 2.355 80 R HA -0.120 4.220 4.340 0.000 0.000 0.219 80 R C 2.105 178.404 176.300 -0.002 0.000 1.107 80 R CA 0.863 56.964 56.100 0.001 0.000 1.021 80 R CB -0.514 29.791 30.300 0.008 0.000 0.852 80 R HN 0.463 nan 8.270 nan 0.000 0.475 81 I N 0.779 121.344 120.570 -0.009 0.000 2.163 81 I HA -0.237 3.933 4.170 0.000 0.000 0.243 81 I C 1.144 177.255 176.117 -0.010 0.000 1.085 81 I CA 1.096 62.391 61.300 -0.009 0.000 1.347 81 I CB -0.207 37.783 38.000 -0.016 0.000 1.044 81 I HN 0.072 nan 8.210 nan 0.000 0.408 82 R N 1.635 122.127 120.500 -0.013 0.000 2.827 82 R HA -0.040 4.300 4.340 0.000 0.000 0.269 82 R C 0.523 176.819 176.300 -0.008 0.000 1.048 82 R CA 0.318 56.411 56.100 -0.011 0.000 1.173 82 R CB 0.001 30.294 30.300 -0.012 0.000 1.070 82 R HN 0.205 nan 8.270 nan 0.000 0.498 83 D N 0.168 120.563 120.400 -0.008 0.000 2.271 83 D HA -0.016 4.624 4.640 0.000 0.000 0.206 83 D C 1.066 177.360 176.300 -0.009 0.000 0.967 83 D CA 0.936 54.932 54.000 -0.008 0.000 0.867 83 D CB 0.020 40.815 40.800 -0.008 0.000 0.960 83 D HN 0.539 nan 8.370 nan 0.000 0.509 84 N N -0.274 118.419 118.700 -0.010 0.000 2.416 84 N HA 0.019 4.759 4.740 0.000 0.000 0.177 84 N C -0.324 175.181 175.510 -0.008 0.000 1.036 84 N CA 0.091 53.133 53.050 -0.012 0.000 0.901 84 N CB 0.735 39.213 38.487 -0.014 0.000 0.976 84 N HN -0.065 nan 8.380 nan 0.000 0.444 85 V N 2.693 122.605 119.914 -0.004 0.000 2.389 85 V HA 0.127 4.247 4.120 0.000 0.000 0.264 85 V C 0.962 177.050 176.094 -0.010 0.000 1.049 85 V CA -0.013 62.286 62.300 -0.002 0.000 0.932 85 V CB 0.812 32.638 31.823 0.004 0.000 1.011 85 V HN 0.360 nan 8.190 nan 0.000 0.475 86 R N 3.220 123.706 120.500 -0.024 0.000 2.476 86 R HA 0.435 4.775 4.340 0.000 0.000 0.276 86 R C 0.208 176.496 176.300 -0.019 0.000 0.941 86 R CA -0.519 55.568 56.100 -0.022 0.000 1.088 86 R CB 0.789 31.070 30.300 -0.030 0.000 1.216 86 R HN 0.396 nan 8.270 nan 0.000 0.533 87 R N 0.992 121.479 120.500 -0.022 0.000 2.523 87 R HA 0.302 4.642 4.340 0.000 0.000 0.278 87 R C -1.893 174.418 176.300 0.018 0.000 1.150 87 R CA -0.578 55.520 56.100 -0.002 0.000 0.987 87 R CB 2.550 32.837 30.300 -0.022 0.000 1.232 87 R HN -0.035 nan 8.270 nan 0.000 0.424 88 V N 4.393 124.327 119.914 0.034 0.000 2.409 88 V HA 0.486 4.606 4.120 0.000 0.000 0.290 88 V C -0.053 176.073 176.094 0.053 0.000 1.017 88 V CA -0.576 61.752 62.300 0.045 0.000 0.841 88 V CB 1.825 33.667 31.823 0.031 0.000 1.003 88 V HN 0.696 nan 8.190 nan 0.000 0.426 89 M N 6.614 126.260 119.600 0.077 0.000 1.987 89 M HA 0.536 5.016 4.480 0.000 0.000 0.298 89 M C -1.215 175.135 176.300 0.083 0.000 0.892 89 M CA -0.476 54.870 55.300 0.077 0.000 0.885 89 M CB 1.380 34.039 32.600 0.099 0.000 1.469 89 M HN 0.509 nan 8.290 nan 0.000 0.389 90 V N 6.205 126.141 119.914 0.038 0.000 2.432 90 V HA 0.555 4.675 4.120 0.000 0.000 0.271 90 V C -0.976 175.122 176.094 0.007 0.000 1.046 90 V CA 0.041 62.353 62.300 0.019 0.000 0.945 90 V CB 1.292 33.084 31.823 -0.051 0.000 0.992 90 V HN 0.660 nan 8.190 nan 0.000 0.471 91 V N 6.280 126.242 119.914 0.079 0.000 2.864 91 V HA 0.472 4.592 4.120 0.000 0.000 0.314 91 V C 0.011 176.223 176.094 0.198 0.000 1.073 91 V CA -1.148 61.214 62.300 0.104 0.000 0.956 91 V CB 2.136 34.040 31.823 0.135 0.000 1.023 91 V HN 0.900 nan 8.190 nan 0.000 0.435 92 K N 1.437 121.968 120.400 0.218 0.000 2.350 92 K HA 0.353 4.673 4.320 0.000 0.000 0.279 92 K C 0.128 176.858 176.600 0.218 0.000 1.027 92 K CA 0.054 56.547 56.287 0.344 0.000 0.969 92 K CB 0.659 33.322 32.500 0.272 0.000 0.954 92 K HN 0.794 nan 8.250 nan 0.000 0.474 93 S N 2.601 118.411 115.700 0.182 0.000 2.592 93 S HA 0.201 4.671 4.470 0.000 0.000 0.271 93 S C -0.700 173.967 174.600 0.111 0.000 1.326 93 S CA -0.573 57.713 58.200 0.144 0.000 1.024 93 S CB 0.965 64.233 63.200 0.114 0.000 0.921 93 S HN 0.485 nan 8.310 nan 0.000 0.527 94 Q N 0.561 120.428 119.800 0.111 0.000 2.391 94 Q HA 0.261 4.601 4.340 0.000 0.000 0.279 94 Q C -1.336 174.721 176.000 0.095 0.000 1.028 94 Q CA -0.693 55.168 55.803 0.096 0.000 0.836 94 Q CB 1.938 30.736 28.738 0.101 0.000 1.414 94 Q HN 0.601 nan 8.270 nan 0.000 0.397 95 E N 2.079 122.329 120.200 0.082 0.000 2.442 95 E HA 0.053 4.403 4.350 0.000 0.000 0.262 95 E C -2.103 174.551 176.600 0.091 0.000 1.004 95 E CA -1.027 55.415 56.400 0.069 0.000 0.928 95 E CB 0.063 29.793 29.700 0.049 0.000 0.937 95 E HN 0.248 nan 8.360 nan 0.000 0.446 96 P HA 0.025 nan 4.420 nan 0.000 0.271 96 P C -1.147 176.222 177.300 0.114 0.000 1.233 96 P CA 0.111 63.265 63.100 0.090 0.000 0.789 96 P CB 0.381 32.109 31.700 0.045 0.000 0.951 97 F N 1.988 121.942 119.950 0.006 0.000 2.477 97 F HA 0.426 4.953 4.527 -0.000 0.000 0.335 97 F C -1.109 174.690 175.800 -0.001 0.000 1.130 97 F CA -0.872 57.131 58.000 0.005 0.000 0.948 97 F CB 0.765 39.769 39.000 0.007 0.000 1.154 97 F HN -0.020 nan 8.300 nan 0.000 0.439 98 L N 4.425 125.614 121.223 -0.057 0.000 2.342 98 L HA 0.944 5.284 4.340 0.000 0.000 0.271 98 L C -0.412 176.471 176.870 0.020 0.000 1.008 98 L CA -1.398 53.449 54.840 0.012 0.000 0.818 98 L CB 0.837 42.874 42.059 -0.036 0.000 1.296 98 L HN 0.544 nan 8.230 nan 0.000 0.427 99 A N 1.018 123.875 122.820 0.061 0.000 2.306 99 A HA 0.639 4.959 4.320 0.000 0.000 0.330 99 A C 0.214 177.809 177.584 0.018 0.000 1.146 99 A CA -0.509 51.564 52.037 0.060 0.000 0.827 99 A CB -0.081 18.964 19.000 0.075 0.000 1.178 99 A HN 0.962 nan 8.150 nan 0.000 0.490 100 N N -0.155 118.553 118.700 0.013 0.000 2.727 100 N HA -0.070 4.670 4.740 0.000 0.000 0.251 100 N C 0.369 175.872 175.510 -0.012 0.000 1.040 100 N CA 0.151 53.202 53.050 0.001 0.000 0.712 100 N CB -1.405 37.084 38.487 0.004 0.000 0.912 100 N HN 2.022 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.805 122.820 -0.025 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 101 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486