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 3jrh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 0.000 176.134 176.300 -0.277 0.000 1.140 1 M CA 0.000 55.089 55.300 -0.352 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 F N 1.061 121.011 119.950 0.000 0.000 2.394 2 F HA 0.398 4.776 4.527 -0.248 0.000 0.340 2 F C 0.911 176.711 175.800 -0.000 0.000 1.105 2 F CA -0.659 57.342 58.000 0.000 0.000 1.124 2 F CB 0.855 39.855 39.000 0.000 0.000 1.145 2 F HN 0.314 nan 8.300 nan 0.000 0.505 3 E N 1.593 121.909 120.200 0.194 0.000 2.343 3 E HA 0.051 4.252 4.350 -0.249 0.000 0.269 3 E C -0.462 176.195 176.600 0.095 0.000 1.047 3 E CA -0.653 55.809 56.400 0.103 0.000 0.874 3 E CB 1.018 30.759 29.700 0.070 0.000 1.033 3 E HN 0.545 nan 8.360 nan 0.000 0.409 4 Q N 2.383 122.222 119.800 0.064 0.000 2.337 4 Q HA 0.016 4.207 4.340 -0.249 0.000 0.270 4 Q C -0.529 175.490 176.000 0.032 0.000 1.002 4 Q CA 0.216 56.049 55.803 0.049 0.000 0.888 4 Q CB 0.623 29.382 28.738 0.035 0.000 1.222 4 Q HN 0.316 nan 8.270 nan 0.000 0.400 5 R N 3.871 124.383 120.500 0.021 0.000 2.320 5 R HA 0.304 4.494 4.340 -0.249 0.000 0.319 5 R C -0.717 175.585 176.300 0.002 0.000 0.969 5 R CA -0.577 55.526 56.100 0.006 0.000 0.857 5 R CB 0.838 31.134 30.300 -0.006 0.000 1.160 5 R HN 0.551 nan 8.270 nan 0.000 0.491 6 V N 1.792 121.708 119.914 0.003 0.000 3.185 6 V HA 0.145 4.116 4.120 -0.249 0.000 0.305 6 V C 0.918 177.010 176.094 -0.004 0.000 1.090 6 V CA -0.132 62.169 62.300 0.002 0.000 1.107 6 V CB 1.076 32.901 31.823 0.003 0.000 1.061 6 V HN 0.901 nan 8.190 nan 0.000 0.480 7 N N 1.440 120.138 118.700 -0.004 0.000 2.149 7 N HA -0.183 4.408 4.740 -0.249 0.000 0.188 7 N C 1.913 177.416 175.510 -0.011 0.000 1.019 7 N CA 1.536 54.581 53.050 -0.009 0.000 0.857 7 N CB -0.271 38.212 38.487 -0.007 0.000 0.997 7 N HN 0.981 nan 8.380 nan 0.000 0.426 8 S N 0.036 115.731 115.700 -0.007 0.000 2.493 8 S HA -0.112 4.208 4.470 -0.249 0.000 0.243 8 S C 0.752 175.345 174.600 -0.011 0.000 0.991 8 S CA 1.242 59.437 58.200 -0.009 0.000 0.957 8 S CB 0.019 63.216 63.200 -0.005 0.000 0.756 8 S HN 0.205 nan 8.310 nan 0.000 0.521 9 D N 0.097 120.490 120.400 -0.011 0.000 2.398 9 D HA 0.270 4.761 4.640 -0.249 0.000 0.210 9 D C 1.520 177.809 176.300 -0.019 0.000 1.094 9 D CA -0.002 53.990 54.000 -0.013 0.000 0.839 9 D CB 0.427 41.221 40.800 -0.009 0.000 0.963 9 D HN 0.264 nan 8.370 nan 0.000 0.506 10 V N 0.338 120.238 119.914 -0.023 0.000 2.427 10 V HA -0.090 3.881 4.120 -0.249 0.000 0.248 10 V C 0.969 177.041 176.094 -0.035 0.000 1.051 10 V CA 1.101 63.383 62.300 -0.031 0.000 1.048 10 V CB -0.230 31.573 31.823 -0.034 0.000 0.666 10 V HN 0.205 nan 8.190 nan 0.000 0.456 11 L N 1.426 122.629 121.223 -0.033 0.000 2.316 11 L HA 0.567 4.757 4.340 -0.249 0.000 0.280 11 L C -0.140 176.712 176.870 -0.030 0.000 1.006 11 L CA -0.080 54.738 54.840 -0.036 0.000 0.836 11 L CB 1.423 43.458 42.059 -0.041 0.000 1.221 11 L HN 0.270 nan 8.230 nan 0.000 0.418 12 T N -0.022 114.515 114.554 -0.028 0.000 2.865 12 T HA 0.806 5.007 4.350 -0.249 0.000 0.294 12 T C -0.692 173.994 174.700 -0.023 0.000 1.119 12 T CA -0.753 61.333 62.100 -0.023 0.000 1.007 12 T CB 2.412 71.269 68.868 -0.018 0.000 1.225 12 T HN 0.122 nan 8.240 nan 0.000 0.515 13 V N 1.215 121.118 119.914 -0.019 0.000 2.789 13 V HA 0.548 4.518 4.120 -0.249 0.000 0.311 13 V C 0.062 176.148 176.094 -0.014 0.000 1.073 13 V CA -0.999 61.290 62.300 -0.018 0.000 0.921 13 V CB 2.360 34.171 31.823 -0.020 0.000 1.009 13 V HN 1.136 nan 8.190 nan 0.000 0.426 14 S N 3.008 118.701 115.700 -0.013 0.000 2.516 14 S HA 0.419 4.739 4.470 -0.249 0.000 0.282 14 S C 0.331 174.926 174.600 -0.009 0.000 1.286 14 S CA -0.261 57.933 58.200 -0.010 0.000 1.066 14 S CB 0.495 63.690 63.200 -0.009 0.000 0.884 14 S HN 0.994 nan 8.310 nan 0.000 0.491 15 T N -0.708 113.842 114.554 -0.007 0.000 2.926 15 T HA 0.737 4.938 4.350 -0.249 0.000 0.289 15 T C -0.556 174.142 174.700 -0.004 0.000 1.054 15 T CA -0.850 61.247 62.100 -0.005 0.000 1.015 15 T CB 1.092 69.957 68.868 -0.005 0.000 1.167 15 T HN 0.263 nan 8.240 nan 0.000 0.526 16 V N 3.035 122.947 119.914 -0.003 0.000 2.495 16 V HA 0.520 4.490 4.120 -0.249 0.000 0.298 16 V C -0.208 175.885 176.094 -0.001 0.000 1.031 16 V CA -0.953 61.346 62.300 -0.002 0.000 0.871 16 V CB 1.414 33.236 31.823 -0.002 0.000 0.988 16 V HN 1.115 nan 8.190 nan 0.000 0.432 17 N N 2.542 121.242 118.700 -0.000 0.000 2.491 17 N HA 0.175 4.766 4.740 -0.249 0.000 0.279 17 N C 1.021 176.531 175.510 0.001 0.000 1.236 17 N CA -0.188 52.862 53.050 0.001 0.000 0.982 17 N CB 0.647 39.134 38.487 0.001 0.000 1.194 17 N HN 0.473 nan 8.380 nan 0.000 0.582 18 S N -1.757 113.944 115.700 0.001 0.000 2.559 18 S HA -0.168 4.153 4.470 -0.249 0.000 0.250 18 S C 0.310 174.911 174.600 0.001 0.000 0.977 18 S CA 0.847 59.048 58.200 0.002 0.000 0.958 18 S CB -0.602 62.599 63.200 0.002 0.000 0.751 18 S HN 0.682 nan 8.310 nan 0.000 0.534 19 Q N 0.562 120.363 119.800 0.001 0.000 2.155 19 Q HA 0.270 4.461 4.340 -0.249 0.000 0.273 19 Q C -0.673 175.327 176.000 0.001 0.000 0.857 19 Q CA -0.196 55.608 55.803 0.001 0.000 1.116 19 Q CB 0.337 29.076 28.738 0.001 0.000 1.209 19 Q HN 0.173 nan 8.270 nan 0.000 0.460 20 D N 0.712 121.112 120.400 0.000 0.000 2.751 20 D HA -0.199 4.291 4.640 -0.249 0.000 0.233 20 D C -0.583 175.717 176.300 -0.000 0.000 1.149 20 D CA 1.050 55.050 54.000 -0.000 0.000 0.682 20 D CB -0.382 40.418 40.800 0.000 0.000 1.068 20 D HN 0.296 nan 8.370 nan 0.000 0.429 21 Q N -0.372 119.428 119.800 -0.000 0.000 2.341 21 Q HA 0.452 4.643 4.340 -0.249 0.000 0.268 21 Q C -0.709 175.291 176.000 -0.001 0.000 1.013 21 Q CA -0.679 55.123 55.803 -0.000 0.000 0.798 21 Q CB 1.776 30.514 28.738 0.000 0.000 1.253 21 Q HN -0.020 nan 8.270 nan 0.000 0.457 22 V N 3.884 123.797 119.914 -0.001 0.000 2.439 22 V HA 0.336 4.306 4.120 -0.249 0.000 0.271 22 V C 0.640 176.733 176.094 -0.002 0.000 1.040 22 V CA 0.166 62.465 62.300 -0.002 0.000 1.002 22 V CB 0.216 32.038 31.823 -0.002 0.000 1.000 22 V HN 0.919 nan 8.190 nan 0.000 0.477 23 T N 3.029 117.582 114.554 -0.002 0.000 2.762 23 T HA 0.658 4.858 4.350 -0.249 0.000 0.272 23 T C -0.655 174.043 174.700 -0.004 0.000 0.982 23 T CA -0.729 61.370 62.100 -0.002 0.000 1.013 23 T CB 2.187 71.055 68.868 -0.001 0.000 1.309 23 T HN 0.457 nan 8.240 nan 0.000 0.572 24 Q N 1.008 120.806 119.800 -0.004 0.000 2.786 24 Q HA 0.345 4.535 4.340 -0.249 0.000 0.240 24 Q C -0.944 175.052 176.000 -0.007 0.000 0.928 24 Q CA -0.561 55.238 55.803 -0.007 0.000 0.721 24 Q CB 0.724 29.458 28.738 -0.007 0.000 1.318 24 Q HN 0.802 nan 8.270 nan 0.000 0.474 25 K N 2.153 122.549 120.400 -0.008 0.000 2.098 25 K HA 0.679 4.850 4.320 -0.249 0.000 0.261 25 K C -2.344 174.249 176.600 -0.011 0.000 0.987 25 K CA -1.859 54.424 56.287 -0.007 0.000 0.916 25 K CB 0.845 33.342 32.500 -0.006 0.000 1.039 25 K HN 0.192 nan 8.250 nan 0.000 0.455 26 P HA -0.112 nan 4.420 nan 0.000 0.267 26 P C 0.435 177.724 177.300 -0.017 0.000 1.201 26 P CA -0.263 62.829 63.100 -0.013 0.000 0.775 26 P CB 0.372 32.066 31.700 -0.010 0.000 0.854 27 L N 3.218 124.428 121.223 -0.022 0.000 2.141 27 L HA -0.122 4.069 4.340 -0.249 0.000 0.209 27 L C 2.317 179.171 176.870 -0.026 0.000 1.094 27 L CA 1.664 56.487 54.840 -0.028 0.000 0.763 27 L CB -0.672 41.365 42.059 -0.035 0.000 0.908 27 L HN 0.245 nan 8.230 nan 0.000 0.437 28 R N -0.245 120.243 120.500 -0.021 0.000 2.140 28 R HA -0.225 3.965 4.340 -0.249 0.000 0.250 28 R C 1.825 178.117 176.300 -0.013 0.000 1.150 28 R CA 1.847 57.937 56.100 -0.017 0.000 0.966 28 R CB -0.804 29.491 30.300 -0.009 0.000 0.869 28 R HN 0.425 nan 8.270 nan 0.000 0.445 29 D N -0.057 120.337 120.400 -0.010 0.000 2.144 29 D HA -0.086 4.405 4.640 -0.249 0.000 0.199 29 D C 1.953 178.247 176.300 -0.010 0.000 0.984 29 D CA 1.202 55.199 54.000 -0.005 0.000 0.834 29 D CB -0.264 40.534 40.800 -0.003 0.000 0.955 29 D HN 0.076 nan 8.370 nan 0.000 0.465 30 S N 0.031 115.720 115.700 -0.018 0.000 2.359 30 S HA -0.122 4.199 4.470 -0.249 0.000 0.224 30 S C 2.347 176.927 174.600 -0.033 0.000 1.035 30 S CA 0.798 58.983 58.200 -0.025 0.000 1.018 30 S CB -0.282 62.898 63.200 -0.032 0.000 0.876 30 S HN 0.097 nan 8.310 nan 0.000 0.448 31 V N 1.895 121.786 119.914 -0.039 0.000 2.332 31 V HA -0.215 3.756 4.120 -0.249 0.000 0.248 31 V C 2.386 178.460 176.094 -0.035 0.000 1.055 31 V CA 1.649 63.919 62.300 -0.052 0.000 1.038 31 V CB -0.580 31.209 31.823 -0.056 0.000 0.651 31 V HN 0.401 nan 8.190 nan 0.000 0.450 32 K N -0.458 119.936 120.400 -0.010 0.000 2.032 32 K HA -0.277 3.894 4.320 -0.249 0.000 0.209 32 K C 2.395 179.006 176.600 0.019 0.000 1.048 32 K CA 2.037 58.333 56.287 0.016 0.000 0.927 32 K CB -0.220 32.294 32.500 0.024 0.000 0.712 32 K HN 0.486 nan 8.250 nan 0.000 0.441 33 Q N -0.187 119.617 119.800 0.007 0.000 2.084 33 Q HA -0.178 4.012 4.340 -0.249 0.000 0.202 33 Q C 2.002 178.001 176.000 -0.001 0.000 0.978 33 Q CA 1.513 57.322 55.803 0.010 0.000 0.844 33 Q CB -0.103 28.636 28.738 0.002 0.000 0.898 33 Q HN 0.366 nan 8.270 nan 0.000 0.426 34 A N 0.546 123.350 122.820 -0.027 0.000 1.892 34 A HA -0.216 3.954 4.320 -0.249 0.000 0.218 34 A C 1.993 179.533 177.584 -0.073 0.000 1.188 34 A CA 1.519 53.525 52.037 -0.052 0.000 0.631 34 A CB -0.726 18.223 19.000 -0.086 0.000 0.822 34 A HN 0.396 nan 8.150 nan 0.000 0.447 35 L N -1.203 119.955 121.223 -0.107 0.000 2.095 35 L HA -0.088 4.102 4.340 -0.249 0.000 0.204 35 L C 2.523 179.316 176.870 -0.128 0.000 1.080 35 L CA 1.495 56.188 54.840 -0.245 0.000 0.759 35 L CB -0.393 41.548 42.059 -0.195 0.000 0.914 35 L HN 0.340 nan 8.230 nan 0.000 0.439 36 K N 0.449 120.901 120.400 0.087 0.000 2.034 36 K HA -0.294 3.876 4.320 -0.249 0.000 0.214 36 K C 1.988 178.667 176.600 0.132 0.000 1.051 36 K CA 2.337 58.735 56.287 0.185 0.000 0.931 36 K CB -0.157 32.413 32.500 0.116 0.000 0.715 36 K HN 0.220 nan 8.250 nan 0.000 0.446 37 N N -0.286 118.449 118.700 0.060 0.000 2.171 37 N HA -0.201 4.389 4.740 -0.249 0.000 0.184 37 N C 1.744 177.278 175.510 0.039 0.000 1.021 37 N CA 1.257 54.334 53.050 0.045 0.000 0.854 37 N CB -0.324 38.180 38.487 0.027 0.000 0.994 37 N HN 0.291 nan 8.380 nan 0.000 0.426 38 Y N -0.276 119.938 120.300 -0.143 0.000 2.151 38 Y HA -0.267 4.136 4.550 -0.245 0.000 0.284 38 Y C 1.414 177.230 175.900 -0.139 0.000 1.166 38 Y CA 1.911 59.888 58.100 -0.205 0.000 1.163 38 Y CB -0.341 37.889 38.460 -0.384 0.000 0.974 38 Y HN 0.046 nan 8.280 nan 0.000 0.511 39 F N -0.132 119.835 119.950 0.029 0.000 2.084 39 F HA -0.121 4.257 4.527 -0.247 0.000 0.296 39 F C 2.648 178.390 175.800 -0.096 0.000 1.111 39 F CA 1.062 59.022 58.000 -0.066 0.000 1.224 39 F CB -1.517 37.503 39.000 0.033 0.000 0.991 39 F HN 0.146 nan 8.300 nan 0.000 0.471 40 A N -0.390 122.510 122.820 0.133 0.000 1.873 40 A HA -0.318 3.853 4.320 -0.249 0.000 0.218 40 A C 2.123 179.705 177.584 -0.002 0.000 1.193 40 A CA 2.177 54.247 52.037 0.055 0.000 0.629 40 A CB -1.087 17.942 19.000 0.047 0.000 0.826 40 A HN 0.372 nan 8.150 nan 0.000 0.447 41 Q N -1.162 118.616 119.800 -0.036 0.000 2.226 41 Q HA -0.080 4.111 4.340 -0.249 0.000 0.204 41 Q C 1.868 177.798 176.000 -0.117 0.000 0.975 41 Q CA 1.202 56.965 55.803 -0.066 0.000 0.866 41 Q CB -0.386 28.314 28.738 -0.063 0.000 0.915 41 Q HN 0.640 nan 8.270 nan 0.000 0.440 42 L N 0.743 121.851 121.223 -0.192 0.000 2.012 42 L HA -0.145 4.045 4.340 -0.249 0.000 0.210 42 L C 0.008 176.816 176.870 -0.104 0.000 1.073 42 L CA 1.423 56.121 54.840 -0.235 0.000 0.748 42 L CB -0.546 41.346 42.059 -0.279 0.000 0.891 42 L HN 0.353 nan 8.230 nan 0.000 0.431 43 N N -0.229 118.437 118.700 -0.056 0.000 2.607 43 N HA -0.137 4.454 4.740 -0.249 0.000 0.285 43 N C 0.749 176.243 175.510 -0.027 0.000 1.151 43 N CA 1.163 54.195 53.050 -0.031 0.000 0.749 43 N CB -1.064 37.406 38.487 -0.028 0.000 0.923 43 N HN 0.883 nan 8.380 nan 0.000 0.552 44 G N 0.044 108.833 108.800 -0.019 0.000 2.320 44 G HA2 -0.339 3.471 3.960 -0.249 0.000 0.242 44 G HA3 -0.339 3.471 3.960 -0.249 0.000 0.242 44 G C -0.111 174.784 174.900 -0.008 0.000 1.033 44 G CA 0.405 45.497 45.100 -0.012 0.000 0.620 44 G HN 0.606 nan 8.290 nan 0.000 0.517 45 Q N 1.968 121.758 119.800 -0.016 0.000 2.337 45 Q HA 0.390 4.581 4.340 -0.249 0.000 0.270 45 Q C 0.296 176.303 176.000 0.011 0.000 1.002 45 Q CA 0.750 56.549 55.803 -0.007 0.000 0.888 45 Q CB 0.853 29.579 28.738 -0.021 0.000 1.222 45 Q HN 0.853 nan 8.270 nan 0.000 0.400 46 D N -0.506 119.908 120.400 0.024 0.000 2.304 46 D HA 0.332 4.822 4.640 -0.249 0.000 0.250 46 D C -0.698 175.640 176.300 0.064 0.000 1.107 46 D CA -0.549 53.476 54.000 0.042 0.000 0.885 46 D CB 0.865 41.685 40.800 0.034 0.000 1.192 46 D HN 0.089 nan 8.370 nan 0.000 0.436 47 V N 2.812 122.784 119.914 0.096 0.000 2.667 47 V HA 0.378 4.348 4.120 -0.249 0.000 0.308 47 V C 0.417 176.578 176.094 0.112 0.000 1.048 47 V CA -0.789 61.591 62.300 0.135 0.000 0.928 47 V CB 1.556 33.512 31.823 0.222 0.000 1.004 47 V HN 0.845 nan 8.190 nan 0.000 0.444 48 N N 1.222 119.982 118.700 0.101 0.000 2.113 48 N HA 0.043 4.633 4.740 -0.249 0.000 0.223 48 N C 0.077 175.635 175.510 0.081 0.000 1.310 48 N CA 0.187 53.285 53.050 0.080 0.000 0.896 48 N CB 0.405 38.927 38.487 0.058 0.000 1.097 48 N HN 0.724 nan 8.380 nan 0.000 0.507 49 D N -0.136 120.316 120.400 0.088 0.000 2.819 49 D HA 0.112 4.602 4.640 -0.249 0.000 0.326 49 D C 0.867 177.207 176.300 0.067 0.000 1.408 49 D CA -0.525 53.521 54.000 0.077 0.000 0.811 49 D CB -0.191 40.646 40.800 0.061 0.000 1.148 49 D HN 0.048 nan 8.370 nan 0.000 0.457 50 L N -0.244 121.028 121.223 0.081 0.000 2.156 50 L HA 0.096 4.287 4.340 -0.249 0.000 0.208 50 L C 1.752 178.623 176.870 0.003 0.000 1.095 50 L CA 1.307 56.156 54.840 0.014 0.000 0.770 50 L CB -0.654 41.444 42.059 0.065 0.000 0.914 50 L HN 0.193 nan 8.230 nan 0.000 0.439 51 Y N 0.350 120.639 120.300 -0.019 0.000 2.109 51 Y HA -0.250 4.146 4.550 -0.257 0.000 0.285 51 Y C 2.661 178.548 175.900 -0.021 0.000 1.131 51 Y CA 2.094 60.183 58.100 -0.018 0.000 1.121 51 Y CB -0.058 38.402 38.460 0.001 0.000 0.987 51 Y HN 0.333 nan 8.280 nan 0.000 0.495 52 E N 0.449 120.762 120.200 0.188 0.000 2.118 52 E HA -0.233 3.968 4.350 -0.249 0.000 0.195 52 E C 2.067 178.662 176.600 -0.007 0.000 0.992 52 E CA 1.414 57.878 56.400 0.105 0.000 0.804 52 E CB -0.721 29.048 29.700 0.114 0.000 0.741 52 E HN 0.502 nan 8.360 nan 0.000 0.458 53 L N -0.508 120.692 121.223 -0.039 0.000 2.043 53 L HA -0.170 4.020 4.340 -0.249 0.000 0.212 53 L C 2.241 179.021 176.870 -0.150 0.000 1.075 53 L CA 1.576 56.360 54.840 -0.093 0.000 0.752 53 L CB -0.479 41.492 42.059 -0.147 0.000 0.891 53 L HN 0.122 nan 8.230 nan 0.000 0.432 54 V N -0.852 118.933 119.914 -0.214 0.000 2.255 54 V HA -0.249 3.722 4.120 -0.249 0.000 0.243 54 V C 2.404 178.361 176.094 -0.229 0.000 1.038 54 V CA 1.673 63.822 62.300 -0.251 0.000 1.008 54 V CB -0.586 31.050 31.823 -0.312 0.000 0.645 54 V HN 0.505 nan 8.190 nan 0.000 0.449 55 L N 0.736 121.785 121.223 -0.289 0.000 2.081 55 L HA -0.200 3.991 4.340 -0.249 0.000 0.212 55 L C 2.393 179.214 176.870 -0.082 0.000 1.080 55 L CA 2.426 57.135 54.840 -0.218 0.000 0.754 55 L CB -0.652 41.274 42.059 -0.221 0.000 0.893 55 L HN 0.262 nan 8.230 nan 0.000 0.433 56 A N -0.924 121.880 122.820 -0.027 0.000 1.898 56 A HA -0.229 3.942 4.320 -0.249 0.000 0.216 56 A C 2.211 179.731 177.584 -0.107 0.000 1.181 56 A CA 1.547 53.608 52.037 0.039 0.000 0.620 56 A CB -0.660 18.412 19.000 0.120 0.000 0.819 56 A HN 0.526 nan 8.150 nan 0.000 0.442 57 E N -0.648 119.483 120.200 -0.115 0.000 2.265 57 E HA -0.070 4.130 4.350 -0.249 0.000 0.196 57 E C 1.537 178.045 176.600 -0.153 0.000 0.996 57 E CA 1.242 57.562 56.400 -0.133 0.000 0.832 57 E CB -0.074 29.547 29.700 -0.130 0.000 0.756 57 E HN 0.267 nan 8.360 nan 0.000 0.491 58 V N -0.355 119.464 119.914 -0.157 0.000 2.690 58 V HA -0.017 3.954 4.120 -0.249 0.000 0.240 58 V C 1.791 177.790 176.094 -0.159 0.000 1.078 58 V CA 0.949 63.162 62.300 -0.144 0.000 1.102 58 V CB -0.072 31.673 31.823 -0.131 0.000 0.800 58 V HN 0.188 nan 8.190 nan 0.000 0.479 59 E N -0.116 119.984 120.200 -0.167 0.000 2.130 59 E HA -0.320 3.881 4.350 -0.249 0.000 0.196 59 E C 2.168 178.562 176.600 -0.343 0.000 0.998 59 E CA 1.649 57.940 56.400 -0.182 0.000 0.806 59 E CB -0.078 29.577 29.700 -0.075 0.000 0.738 59 E HN 0.611 nan 8.360 nan 0.000 0.459 60 Q N -0.175 119.293 119.800 -0.553 0.000 1.985 60 Q HA -0.168 4.023 4.340 -0.249 0.000 0.207 60 Q C -0.628 175.213 176.000 -0.265 0.000 0.996 60 Q CA 2.087 57.557 55.803 -0.555 0.000 0.851 60 Q CB -0.851 27.599 28.738 -0.480 0.000 0.921 60 Q HN 0.293 nan 8.270 nan 0.000 0.418 61 P HA -0.160 nan 4.420 nan 0.000 0.218 61 P C 1.397 178.640 177.300 -0.097 0.000 1.149 61 P CA 0.937 63.965 63.100 -0.120 0.000 0.817 61 P CB -0.081 31.557 31.700 -0.104 0.000 0.785 62 L N -0.418 120.742 121.223 -0.105 0.000 2.017 62 L HA -0.122 4.068 4.340 -0.249 0.000 0.208 62 L C 2.450 179.284 176.870 -0.060 0.000 1.073 62 L CA 1.768 56.561 54.840 -0.079 0.000 0.745 62 L CB -1.558 40.456 42.059 -0.075 0.000 0.894 62 L HN -0.175 nan 8.230 nan 0.000 0.432 63 L N -0.573 120.610 121.223 -0.067 0.000 2.056 63 L HA -0.179 4.011 4.340 -0.249 0.000 0.207 63 L C 2.413 179.272 176.870 -0.019 0.000 1.078 63 L CA 1.429 56.253 54.840 -0.027 0.000 0.749 63 L CB -0.868 41.186 42.059 -0.009 0.000 0.901 63 L HN 0.379 nan 8.230 nan 0.000 0.433 64 D N 0.247 120.622 120.400 -0.042 0.000 2.103 64 D HA -0.264 4.226 4.640 -0.249 0.000 0.190 64 D C 2.181 178.476 176.300 -0.009 0.000 0.997 64 D CA 1.821 55.806 54.000 -0.026 0.000 0.833 64 D CB 0.043 40.816 40.800 -0.046 0.000 0.961 64 D HN 0.053 nan 8.370 nan 0.000 0.447 65 M N -0.125 119.463 119.600 -0.020 0.000 2.067 65 M HA -0.119 4.212 4.480 -0.249 0.000 0.260 65 M C 2.311 178.624 176.300 0.023 0.000 1.069 65 M CA 0.945 56.242 55.300 -0.005 0.000 1.117 65 M CB -0.477 32.104 32.600 -0.032 0.000 1.334 65 M HN -0.050 nan 8.290 nan 0.000 0.407 66 V N -0.013 119.905 119.914 0.007 0.000 2.392 66 V HA -0.325 3.645 4.120 -0.249 0.000 0.249 66 V C 2.449 178.597 176.094 0.091 0.000 1.059 66 V CA 1.412 63.735 62.300 0.038 0.000 1.051 66 V CB -0.751 31.077 31.823 0.009 0.000 0.658 66 V HN 0.471 nan 8.190 nan 0.000 0.455 67 M N -0.808 118.828 119.600 0.059 0.000 2.132 67 M HA -0.171 4.159 4.480 -0.249 0.000 0.263 67 M C 2.224 178.562 176.300 0.063 0.000 1.065 67 M CA 1.557 56.890 55.300 0.056 0.000 1.122 67 M CB -1.267 31.355 32.600 0.036 0.000 1.365 67 M HN 0.430 nan 8.290 nan 0.000 0.411 68 Q N -1.051 118.788 119.800 0.065 0.000 2.045 68 Q HA -0.246 3.944 4.340 -0.249 0.000 0.206 68 Q C 2.115 178.173 176.000 0.096 0.000 0.991 68 Q CA 1.987 57.828 55.803 0.064 0.000 0.851 68 Q CB -0.534 28.238 28.738 0.057 0.000 0.911 68 Q HN 0.484 nan 8.270 nan 0.000 0.418 69 Y N 1.477 121.771 120.300 -0.010 0.000 2.114 69 Y HA -0.230 4.169 4.550 -0.252 0.000 0.282 69 Y C 2.365 178.261 175.900 -0.007 0.000 1.165 69 Y CA 1.922 60.017 58.100 -0.010 0.000 1.148 69 Y CB -0.304 38.149 38.460 -0.011 0.000 0.972 69 Y HN 0.193 nan 8.280 nan 0.000 0.504 70 T N -1.903 112.727 114.554 0.127 0.000 3.380 70 T HA 0.110 4.311 4.350 -0.249 0.000 0.250 70 T C 0.618 175.312 174.700 -0.010 0.000 1.082 70 T CA 0.135 62.256 62.100 0.035 0.000 0.968 70 T CB -0.668 68.247 68.868 0.078 0.000 1.027 70 T HN 0.285 nan 8.240 nan 0.000 0.575 71 R N 0.637 121.123 120.500 -0.024 0.000 3.358 71 R HA -0.177 4.013 4.340 -0.249 0.000 0.248 71 R C 1.463 177.760 176.300 -0.005 0.000 0.981 71 R CA 0.872 56.959 56.100 -0.021 0.000 0.662 71 R CB -2.066 28.208 30.300 -0.043 0.000 1.037 71 R HN 0.939 nan 8.270 nan 0.000 0.460 72 G N -1.362 107.444 108.800 0.010 0.000 2.179 72 G HA2 -0.386 3.425 3.960 -0.249 0.000 0.260 72 G HA3 -0.386 3.425 3.960 -0.249 0.000 0.260 72 G C -0.083 174.826 174.900 0.014 0.000 0.977 72 G CA 0.039 45.147 45.100 0.013 0.000 0.641 72 G HN 0.534 nan 8.290 nan 0.000 0.533 73 N N 1.022 119.729 118.700 0.013 0.000 2.401 73 N HA 0.258 4.848 4.740 -0.249 0.000 0.255 73 N C 1.520 177.043 175.510 0.022 0.000 1.110 73 N CA 0.176 53.234 53.050 0.013 0.000 0.949 73 N CB 0.504 38.995 38.487 0.007 0.000 1.110 73 N HN 0.582 nan 8.380 nan 0.000 0.490 74 Q N 1.671 121.483 119.800 0.020 0.000 2.167 74 Q HA -0.075 4.115 4.340 -0.249 0.000 0.202 74 Q C 1.094 177.108 176.000 0.023 0.000 0.970 74 Q CA 1.384 57.201 55.803 0.023 0.000 0.855 74 Q CB 0.177 28.926 28.738 0.020 0.000 0.911 74 Q HN 0.626 nan 8.270 nan 0.000 0.438 75 T N 0.713 115.279 114.554 0.019 0.000 2.821 75 T HA -0.081 4.119 4.350 -0.249 0.000 0.267 75 T C 1.726 176.440 174.700 0.023 0.000 1.046 75 T CA 0.901 63.012 62.100 0.018 0.000 1.139 75 T CB -0.021 68.855 68.868 0.013 0.000 0.871 75 T HN 0.235 nan 8.240 nan 0.000 0.454 76 R N 0.938 121.455 120.500 0.028 0.000 2.075 76 R HA 0.170 4.361 4.340 -0.249 0.000 0.226 76 R C 2.863 179.194 176.300 0.051 0.000 1.114 76 R CA 1.085 57.209 56.100 0.040 0.000 0.972 76 R CB -0.531 29.796 30.300 0.045 0.000 0.869 76 R HN 0.346 nan 8.270 nan 0.000 0.437 77 A N 1.742 124.593 122.820 0.051 0.000 1.883 77 A HA -0.150 4.020 4.320 -0.249 0.000 0.217 77 A C 2.409 180.014 177.584 0.035 0.000 1.186 77 A CA 1.913 53.981 52.037 0.052 0.000 0.624 77 A CB -0.617 18.412 19.000 0.049 0.000 0.822 77 A HN 0.384 nan 8.150 nan 0.000 0.444 78 A N -0.917 121.921 122.820 0.030 0.000 1.969 78 A HA 0.048 4.219 4.320 -0.249 0.000 0.218 78 A C 2.184 179.780 177.584 0.020 0.000 1.169 78 A CA 1.367 53.417 52.037 0.023 0.000 0.635 78 A CB -0.467 18.545 19.000 0.021 0.000 0.810 78 A HN 0.484 nan 8.150 nan 0.000 0.445 79 L N -0.374 120.862 121.223 0.023 0.000 2.109 79 L HA -0.134 4.057 4.340 -0.249 0.000 0.207 79 L C 2.833 179.714 176.870 0.019 0.000 1.086 79 L CA 1.623 56.475 54.840 0.021 0.000 0.760 79 L CB -0.236 41.837 42.059 0.023 0.000 0.910 79 L HN 0.695 nan 8.230 nan 0.000 0.437 80 M N -2.829 116.786 119.600 0.024 0.000 2.447 80 M HA -0.075 4.255 4.480 -0.249 0.000 0.264 80 M C 1.861 178.160 176.300 -0.003 0.000 1.095 80 M CA 1.408 56.716 55.300 0.014 0.000 1.125 80 M CB -0.239 32.376 32.600 0.024 0.000 1.389 80 M HN 0.115 nan 8.290 nan 0.000 0.459 81 M N 1.107 120.709 119.600 0.002 0.000 2.558 81 M HA 0.206 4.537 4.480 -0.249 0.000 0.255 81 M C 1.042 177.342 176.300 0.001 0.000 1.113 81 M CA 1.004 56.302 55.300 -0.003 0.000 1.097 81 M CB 0.071 32.673 32.600 0.003 0.000 1.426 81 M HN 0.689 nan 8.290 nan 0.000 0.488 82 G N 2.837 111.641 108.800 0.005 0.000 2.198 82 G HA2 -0.229 3.581 3.960 -0.249 0.000 0.257 82 G HA3 -0.229 3.581 3.960 -0.249 0.000 0.257 82 G C 0.020 174.926 174.900 0.010 0.000 1.042 82 G CA 0.426 45.530 45.100 0.007 0.000 0.791 82 G HN 0.631 nan 8.290 nan 0.000 0.502 83 I N -3.049 117.529 120.570 0.013 0.000 2.603 83 I HA 0.685 4.705 4.170 -0.249 0.000 0.300 83 I C 0.108 176.234 176.117 0.015 0.000 1.017 83 I CA -1.498 59.811 61.300 0.016 0.000 1.098 83 I CB 1.659 39.671 38.000 0.020 0.000 1.279 83 I HN -0.038 nan 8.210 nan 0.000 0.437 84 N N 3.347 122.055 118.700 0.014 0.000 2.353 84 N HA -0.076 4.514 4.740 -0.249 0.000 0.248 84 N C 1.026 176.545 175.510 0.014 0.000 1.240 84 N CA 0.401 53.459 53.050 0.012 0.000 0.862 84 N CB 0.779 39.272 38.487 0.010 0.000 1.086 84 N HN 0.743 nan 8.380 nan 0.000 0.453 85 R N 2.062 122.569 120.500 0.013 0.000 2.193 85 R HA -0.079 4.112 4.340 -0.249 0.000 0.229 85 R C 1.558 177.866 176.300 0.013 0.000 1.110 85 R CA 1.656 57.765 56.100 0.014 0.000 0.988 85 R CB -0.434 29.874 30.300 0.013 0.000 0.871 85 R HN 0.739 nan 8.270 nan 0.000 0.458 86 G N -0.980 107.826 108.800 0.011 0.000 2.408 86 G HA2 -0.155 3.656 3.960 -0.249 0.000 0.215 86 G HA3 -0.155 3.656 3.960 -0.249 0.000 0.215 86 G C 1.224 176.129 174.900 0.010 0.000 1.156 86 G CA 0.867 45.972 45.100 0.008 0.000 0.793 86 G HN 0.306 nan 8.290 nan 0.000 0.535 87 T N 1.229 115.790 114.554 0.013 0.000 2.777 87 T HA -0.098 4.103 4.350 -0.249 0.000 0.266 87 T C 2.238 176.951 174.700 0.022 0.000 1.040 87 T CA 1.130 63.240 62.100 0.015 0.000 1.141 87 T CB -0.194 68.685 68.868 0.019 0.000 0.868 87 T HN 0.145 nan 8.240 nan 0.000 0.444 88 L N 1.823 123.062 121.223 0.026 0.000 1.994 88 L HA -0.015 4.175 4.340 -0.249 0.000 0.208 88 L C 2.504 179.394 176.870 0.034 0.000 1.071 88 L CA 1.896 56.757 54.840 0.035 0.000 0.745 88 L CB -0.671 41.407 42.059 0.031 0.000 0.892 88 L HN 0.078 nan 8.230 nan 0.000 0.431 89 R N -0.220 120.294 120.500 0.023 0.000 2.103 89 R HA -0.259 3.932 4.340 -0.249 0.000 0.242 89 R C 2.491 178.797 176.300 0.010 0.000 1.142 89 R CA 2.189 58.299 56.100 0.017 0.000 0.960 89 R CB -0.418 29.889 30.300 0.011 0.000 0.858 89 R HN 0.481 nan 8.270 nan 0.000 0.439 90 K N 0.655 121.058 120.400 0.004 0.000 2.026 90 K HA -0.170 4.000 4.320 -0.249 0.000 0.208 90 K C 1.859 178.440 176.600 -0.031 0.000 1.048 90 K CA 1.779 58.057 56.287 -0.014 0.000 0.929 90 K CB -0.006 32.486 32.500 -0.014 0.000 0.713 90 K HN 0.214 nan 8.250 nan 0.000 0.439 91 K N 0.706 121.108 120.400 0.003 0.000 2.063 91 K HA -0.143 4.027 4.320 -0.249 0.000 0.208 91 K C 2.302 178.946 176.600 0.074 0.000 1.048 91 K CA 1.454 57.758 56.287 0.029 0.000 0.928 91 K CB -0.271 32.316 32.500 0.145 0.000 0.713 91 K HN 0.178 nan 8.250 nan 0.000 0.442 92 L N 1.355 122.633 121.223 0.091 0.000 2.012 92 L HA -0.226 3.964 4.340 -0.249 0.000 0.210 92 L C 2.733 179.635 176.870 0.053 0.000 1.073 92 L CA 1.432 56.334 54.840 0.105 0.000 0.748 92 L CB -0.501 41.597 42.059 0.066 0.000 0.891 92 L HN 0.220 nan 8.230 nan 0.000 0.431 93 K N 0.877 121.278 120.400 0.002 0.000 2.020 93 K HA -0.300 3.871 4.320 -0.249 0.000 0.212 93 K C 2.219 178.771 176.600 -0.080 0.000 1.050 93 K CA 2.060 58.331 56.287 -0.027 0.000 0.929 93 K CB -0.107 32.373 32.500 -0.033 0.000 0.714 93 K HN 0.057 nan 8.250 nan 0.000 0.443 94 K N -0.558 119.733 120.400 -0.182 0.000 2.144 94 K HA -0.211 3.960 4.320 -0.249 0.000 0.209 94 K C 0.766 177.130 176.600 -0.392 0.000 1.047 94 K CA 1.890 57.945 56.287 -0.387 0.000 0.927 94 K CB -0.110 31.952 32.500 -0.729 0.000 0.716 94 K HN 0.256 nan 8.250 nan 0.000 0.454 95 Y N -0.402 119.898 120.300 -0.001 0.000 2.681 95 Y HA 0.303 4.855 4.550 0.003 0.000 0.267 95 Y C 0.771 176.670 175.900 -0.003 0.000 1.166 95 Y CA -0.322 57.776 58.100 -0.004 0.000 1.209 95 Y CB 0.762 39.219 38.460 -0.006 0.000 1.161 95 Y HN 0.220 nan 8.280 nan 0.000 0.534 96 G N 1.375 110.226 108.800 0.084 0.000 2.390 96 G HA2 -0.329 3.482 3.960 -0.249 0.000 0.299 96 G HA3 -0.329 3.482 3.960 -0.249 0.000 0.299 96 G C 0.209 175.147 174.900 0.064 0.000 1.002 96 G CA 0.240 45.374 45.100 0.057 0.000 0.979 96 G HN 0.377 nan 8.290 nan 0.000 0.513 97 M N 0.945 120.592 119.600 0.078 0.000 3.145 97 M HA 0.308 4.639 4.480 -0.249 0.000 0.254 97 M C 0.356 176.683 176.300 0.045 0.000 1.264 97 M CA -0.121 55.219 55.300 0.066 0.000 1.293 97 M CB -0.138 32.516 32.600 0.089 0.000 1.170 97 M HN 0.639 nan 8.290 nan 0.000 0.572 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.590 4.740 -0.249 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.499 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667