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 2o66_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSDYIPDSKF YKVEAIVRPW RIQQVSSALL KIGIRGVTVS DVRGFXXXXX DATA SEQUENCE XXXXXXXXXX XXDKFVAKVK MEIVVKKDQV ESVINTIIEG ARTGEIGDGK DATA SEQUENCE IFVLPVSDVI RVRTGERGEK AEK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.486 174.600 -0.190 0.000 1.055 3 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 3 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 4 S N 2.003 117.520 115.700 -0.304 0.000 2.522 4 S HA 0.055 4.528 4.470 0.005 0.000 0.227 4 S C 0.485 174.468 174.600 -1.028 0.000 0.986 4 S CA 0.805 58.612 58.200 -0.655 0.000 0.929 4 S CB -0.298 62.689 63.200 -0.355 0.000 0.769 4 S HN 0.676 nan 8.310 nan 0.000 0.529 5 D N 1.919 121.995 120.400 -0.541 0.000 2.608 5 D HA 0.185 4.828 4.640 0.005 0.000 0.224 5 D C -0.861 175.274 176.300 -0.276 0.000 1.123 5 D CA -0.568 53.210 54.000 -0.370 0.000 1.030 5 D CB -0.678 40.020 40.800 -0.169 0.000 1.093 5 D HN 0.291 nan 8.370 nan 0.000 0.497 6 Y N 1.849 122.113 120.300 -0.060 0.000 2.702 6 Y HA 0.078 4.632 4.550 0.005 0.000 0.336 6 Y C 0.935 176.877 175.900 0.069 0.000 1.235 6 Y CA -0.285 57.785 58.100 -0.049 0.000 1.492 6 Y CB 0.327 38.634 38.460 -0.256 0.000 1.308 6 Y HN 0.173 nan 8.280 nan 0.000 0.589 7 I N 4.552 125.258 120.570 0.226 0.000 2.378 7 I HA 0.318 4.491 4.170 0.005 0.000 0.291 7 I C -2.078 174.153 176.117 0.190 0.000 0.992 7 I CA -2.486 58.918 61.300 0.174 0.000 1.154 7 I CB 1.030 39.092 38.000 0.103 0.000 1.315 7 I HN 0.484 nan 8.210 nan 0.000 0.448 8 P HA 0.179 nan 4.420 nan 0.000 0.271 8 P C -0.555 176.881 177.300 0.227 0.000 1.218 8 P CA -0.280 62.911 63.100 0.152 0.000 0.780 8 P CB 0.571 32.327 31.700 0.093 0.000 0.901 9 D N 0.498 120.996 120.400 0.163 0.000 2.389 9 D HA 0.354 4.997 4.640 0.005 0.000 0.247 9 D C -0.512 175.840 176.300 0.086 0.000 1.128 9 D CA 0.537 54.645 54.000 0.180 0.000 0.884 9 D CB 0.399 41.257 40.800 0.097 0.000 1.194 9 D HN 0.201 nan 8.370 nan 0.000 0.441 10 S N 2.207 117.943 115.700 0.060 0.000 2.565 10 S HA 0.225 4.698 4.470 0.005 0.000 0.269 10 S C 0.423 174.943 174.600 -0.134 0.000 1.153 10 S CA -0.798 57.301 58.200 -0.169 0.000 0.835 10 S CB 1.442 64.330 63.200 -0.520 0.000 1.122 10 S HN 0.485 nan 8.310 nan 0.000 0.462 11 K N 1.034 121.327 120.400 -0.177 0.000 2.103 11 K HA 0.150 4.473 4.320 0.005 0.000 0.204 11 K C -0.502 175.761 176.600 -0.561 0.000 1.052 11 K CA 1.258 57.334 56.287 -0.352 0.000 0.945 11 K CB 0.029 32.265 32.500 -0.440 0.000 0.722 11 K HN 0.526 nan 8.250 nan 0.000 0.443 12 F N -1.063 118.815 119.950 -0.120 0.000 2.579 12 F HA 0.408 4.938 4.527 0.005 0.000 0.324 12 F C -0.800 174.815 175.800 -0.308 0.000 1.058 12 F CA -0.984 56.972 58.000 -0.073 0.000 0.944 12 F CB 1.396 40.365 39.000 -0.051 0.000 1.245 12 F HN -0.213 nan 8.300 nan 0.000 0.477 13 Y N 0.200 120.627 120.300 0.212 0.000 2.492 13 Y HA 0.393 4.945 4.550 0.005 0.000 0.346 13 Y C -0.546 175.397 175.900 0.072 0.000 0.997 13 Y CA -1.328 56.828 58.100 0.093 0.000 1.025 13 Y CB 2.217 40.677 38.460 -0.001 0.000 1.263 13 Y HN 0.411 nan 8.280 nan 0.000 0.454 14 K N 2.024 122.531 120.400 0.178 0.000 2.227 14 K HA 0.633 4.956 4.320 0.005 0.000 0.280 14 K C -1.565 175.098 176.600 0.105 0.000 1.041 14 K CA -0.392 55.962 56.287 0.112 0.000 0.905 14 K CB 0.721 33.263 32.500 0.071 0.000 1.068 14 K HN 0.502 nan 8.250 nan 0.000 0.470 15 V N 4.661 124.617 119.914 0.070 0.000 2.350 15 V HA 0.229 4.352 4.120 0.005 0.000 0.276 15 V C -0.368 175.750 176.094 0.039 0.000 1.028 15 V CA -0.536 61.785 62.300 0.034 0.000 0.860 15 V CB 1.005 32.829 31.823 0.001 0.000 0.990 15 V HN 0.840 nan 8.190 nan 0.000 0.453 16 E N 3.662 123.902 120.200 0.066 0.000 2.145 16 E HA 0.698 5.051 4.350 0.005 0.000 0.262 16 E C -0.651 175.974 176.600 0.043 0.000 0.883 16 E CA -0.540 55.918 56.400 0.096 0.000 0.748 16 E CB 1.525 31.343 29.700 0.197 0.000 1.140 16 E HN 0.817 nan 8.360 nan 0.000 0.417 17 A N 5.689 128.503 122.820 -0.011 0.000 2.318 17 A HA 0.519 4.841 4.320 0.005 0.000 0.317 17 A C -0.762 176.792 177.584 -0.050 0.000 1.159 17 A CA -0.732 51.251 52.037 -0.089 0.000 0.799 17 A CB 0.677 19.620 19.000 -0.096 0.000 1.194 17 A HN 0.568 nan 8.150 nan 0.000 0.479 18 I N 4.481 125.006 120.570 -0.075 0.000 2.328 18 I HA 0.438 4.611 4.170 0.005 0.000 0.287 18 I C 0.201 176.280 176.117 -0.064 0.000 1.012 18 I CA -0.247 61.041 61.300 -0.020 0.000 1.195 18 I CB 0.283 38.318 38.000 0.057 0.000 1.350 18 I HN 0.527 nan 8.210 nan 0.000 0.464 19 V N 4.305 124.178 119.914 -0.068 0.000 3.156 19 V HA 0.635 4.757 4.120 0.005 0.000 0.310 19 V C 0.098 176.125 176.094 -0.111 0.000 1.234 19 V CA -1.444 60.791 62.300 -0.108 0.000 1.065 19 V CB 1.812 33.548 31.823 -0.145 0.000 1.088 19 V HN 0.620 nan 8.190 nan 0.000 0.451 20 R N 1.207 121.593 120.500 -0.190 0.000 2.489 20 R HA 0.262 4.604 4.340 0.005 0.000 0.287 20 R C -1.854 174.315 176.300 -0.218 0.000 1.053 20 R CA -0.911 55.059 56.100 -0.217 0.000 1.036 20 R CB 0.444 30.457 30.300 -0.477 0.000 0.966 20 R HN 0.569 nan 8.270 nan 0.000 0.432 21 P HA -0.201 nan 4.420 nan 0.000 0.217 21 P C 0.662 178.005 177.300 0.072 0.000 1.148 21 P CA 1.222 64.347 63.100 0.042 0.000 0.828 21 P CB 0.004 31.776 31.700 0.121 0.000 0.783 22 W N -1.488 119.810 121.300 -0.005 0.000 3.047 22 W HA 0.189 4.851 4.660 0.004 0.000 0.250 22 W C 0.537 177.052 176.519 -0.005 0.000 1.314 22 W CA 0.116 57.458 57.345 -0.005 0.000 1.540 22 W CB -0.984 28.474 29.460 -0.003 0.000 1.127 22 W HN -0.116 nan 8.180 nan 0.000 0.679 23 R N 1.575 121.838 120.500 -0.395 0.000 2.359 23 R HA 0.107 4.450 4.340 0.005 0.000 0.231 23 R C 1.889 178.083 176.300 -0.177 0.000 0.913 23 R CA 0.342 56.217 56.100 -0.375 0.000 1.075 23 R CB -0.778 29.179 30.300 -0.572 0.000 1.087 23 R HN 0.527 nan 8.270 nan 0.000 0.515 24 I N -1.342 119.167 120.570 -0.102 0.000 2.252 24 I HA -0.185 3.988 4.170 0.005 0.000 0.245 24 I C 1.671 177.766 176.117 -0.037 0.000 1.102 24 I CA 1.107 62.370 61.300 -0.061 0.000 1.385 24 I CB -0.273 37.707 38.000 -0.033 0.000 1.064 24 I HN -0.137 nan 8.210 nan 0.000 0.414 25 Q N 1.282 121.073 119.800 -0.015 0.000 2.119 25 Q HA -0.206 4.136 4.340 0.005 0.000 0.201 25 Q C 2.251 178.244 176.000 -0.012 0.000 0.972 25 Q CA 1.757 57.558 55.803 -0.003 0.000 0.847 25 Q CB -0.371 28.378 28.738 0.017 0.000 0.903 25 Q HN 0.676 nan 8.270 nan 0.000 0.433 26 Q N -0.031 119.755 119.800 -0.024 0.000 2.084 26 Q HA -0.091 4.252 4.340 0.005 0.000 0.202 26 Q C 2.264 178.238 176.000 -0.043 0.000 0.978 26 Q CA 1.249 57.032 55.803 -0.033 0.000 0.844 26 Q CB -0.173 28.534 28.738 -0.051 0.000 0.898 26 Q HN 0.124 nan 8.270 nan 0.000 0.426 27 V N -0.180 119.698 119.914 -0.060 0.000 2.307 27 V HA -0.251 3.872 4.120 0.005 0.000 0.245 27 V C 2.252 178.324 176.094 -0.036 0.000 1.045 27 V CA 1.821 64.088 62.300 -0.057 0.000 1.024 27 V CB -0.728 31.052 31.823 -0.072 0.000 0.651 27 V HN 0.408 nan 8.190 nan 0.000 0.449 28 S N -0.244 115.438 115.700 -0.029 0.000 2.359 28 S HA -0.221 4.252 4.470 0.005 0.000 0.224 28 S C 2.238 176.830 174.600 -0.013 0.000 1.035 28 S CA 2.236 60.426 58.200 -0.018 0.000 1.018 28 S CB -0.323 62.869 63.200 -0.013 0.000 0.876 28 S HN 0.611 nan 8.310 nan 0.000 0.448 29 S N 1.449 117.142 115.700 -0.012 0.000 2.356 29 S HA 0.001 4.474 4.470 0.005 0.000 0.223 29 S C 2.270 176.865 174.600 -0.008 0.000 1.032 29 S CA 1.139 59.335 58.200 -0.007 0.000 1.005 29 S CB -0.818 62.380 63.200 -0.004 0.000 0.867 29 S HN 0.736 nan 8.310 nan 0.000 0.449 30 A N 1.347 124.159 122.820 -0.014 0.000 1.908 30 A HA -0.033 4.290 4.320 0.005 0.000 0.218 30 A C 2.129 179.706 177.584 -0.012 0.000 1.181 30 A CA 1.221 53.249 52.037 -0.015 0.000 0.627 30 A CB -0.741 18.245 19.000 -0.023 0.000 0.818 30 A HN 0.453 nan 8.150 nan 0.000 0.445 31 L N -0.670 120.545 121.223 -0.013 0.000 2.093 31 L HA -0.125 4.218 4.340 0.005 0.000 0.208 31 L C 2.542 179.411 176.870 -0.002 0.000 1.085 31 L CA 0.649 55.484 54.840 -0.008 0.000 0.755 31 L CB -0.393 41.661 42.059 -0.009 0.000 0.904 31 L HN 0.406 nan 8.230 nan 0.000 0.435 32 L N 0.452 121.673 121.223 -0.002 0.000 2.083 32 L HA -0.228 4.115 4.340 0.005 0.000 0.209 32 L C 2.366 179.237 176.870 0.002 0.000 1.083 32 L CA 1.895 56.735 54.840 0.001 0.000 0.752 32 L CB -0.516 41.543 42.059 0.000 0.000 0.899 32 L HN 0.301 nan 8.230 nan 0.000 0.433 33 K N 0.060 120.460 120.400 -0.000 0.000 2.280 33 K HA -0.130 4.193 4.320 0.005 0.000 0.202 33 K C 1.653 178.255 176.600 0.002 0.000 1.047 33 K CA 1.574 57.861 56.287 0.000 0.000 0.942 33 K CB -0.133 32.366 32.500 -0.001 0.000 0.739 33 K HN 0.563 nan 8.250 nan 0.000 0.457 34 I N -3.991 116.581 120.570 0.002 0.000 3.904 34 I HA 0.332 4.505 4.170 0.005 0.000 0.333 34 I C 0.631 176.754 176.117 0.009 0.000 1.361 34 I CA 0.034 61.337 61.300 0.005 0.000 1.116 34 I CB 0.525 38.528 38.000 0.004 0.000 1.028 34 I HN 0.105 nan 8.210 nan 0.000 0.398 35 G N 2.165 110.970 108.800 0.008 0.000 2.137 35 G HA2 -0.229 3.734 3.960 0.005 0.000 0.237 35 G HA3 -0.229 3.734 3.960 0.005 0.000 0.237 35 G C -0.110 174.799 174.900 0.014 0.000 1.002 35 G CA 0.047 45.153 45.100 0.011 0.000 0.702 35 G HN 0.466 nan 8.290 nan 0.000 0.515 36 I N 0.639 121.216 120.570 0.013 0.000 2.339 36 I HA 0.541 4.714 4.170 0.005 0.000 0.290 36 I C 0.784 176.907 176.117 0.010 0.000 0.994 36 I CA -0.682 60.627 61.300 0.015 0.000 1.191 36 I CB 1.137 39.147 38.000 0.018 0.000 1.343 36 I HN 0.086 nan 8.210 nan 0.000 0.458 37 R N 3.135 123.641 120.500 0.011 0.000 2.939 37 R HA 0.686 5.028 4.340 0.005 0.000 0.254 37 R C 0.407 176.710 176.300 0.005 0.000 1.123 37 R CA -0.551 55.552 56.100 0.006 0.000 1.020 37 R CB 1.681 31.984 30.300 0.005 0.000 1.206 37 R HN 0.797 nan 8.270 nan 0.000 0.491 38 G N 0.028 108.828 108.800 0.001 0.000 2.132 38 G HA2 -0.219 3.744 3.960 0.005 0.000 0.228 38 G HA3 -0.219 3.744 3.960 0.005 0.000 0.228 38 G C -0.138 174.760 174.900 -0.003 0.000 1.000 38 G CA -0.091 45.008 45.100 -0.003 0.000 0.693 38 G HN 0.310 nan 8.290 nan 0.000 0.515 39 V N 1.854 121.766 119.914 -0.003 0.000 2.585 39 V HA 0.487 4.610 4.120 0.005 0.000 0.296 39 V C 1.191 177.282 176.094 -0.006 0.000 1.035 39 V CA 0.788 63.085 62.300 -0.004 0.000 1.084 39 V CB 0.952 32.771 31.823 -0.007 0.000 0.953 39 V HN 0.807 nan 8.190 nan 0.000 0.483 40 T N 2.539 117.090 114.554 -0.006 0.000 2.824 40 T HA 0.693 5.046 4.350 0.005 0.000 0.280 40 T C -0.601 174.095 174.700 -0.006 0.000 0.995 40 T CA -0.727 61.369 62.100 -0.007 0.000 1.009 40 T CB 1.740 70.604 68.868 -0.008 0.000 0.955 40 T HN 0.616 nan 8.240 nan 0.000 0.452 41 V N 2.340 122.249 119.914 -0.008 0.000 2.680 41 V HA 0.890 5.013 4.120 0.005 0.000 0.309 41 V C -0.809 175.280 176.094 -0.009 0.000 1.052 41 V CA -0.254 62.041 62.300 -0.009 0.000 0.908 41 V CB 1.968 33.785 31.823 -0.011 0.000 1.001 41 V HN 1.453 nan 8.190 nan 0.000 0.431 42 S N 3.612 119.307 115.700 -0.009 0.000 2.556 42 S HA 0.601 5.074 4.470 0.005 0.000 0.271 42 S C -1.577 173.013 174.600 -0.016 0.000 1.135 42 S CA -0.978 57.214 58.200 -0.013 0.000 0.858 42 S CB 1.882 65.074 63.200 -0.013 0.000 1.114 42 S HN 0.710 nan 8.310 nan 0.000 0.468 43 D N 1.696 122.082 120.400 -0.024 0.000 2.312 43 D HA 0.509 5.152 4.640 0.005 0.000 0.252 43 D C 0.477 176.749 176.300 -0.047 0.000 1.150 43 D CA -0.076 53.905 54.000 -0.032 0.000 0.870 43 D CB 1.633 42.411 40.800 -0.036 0.000 1.153 43 D HN 0.657 nan 8.370 nan 0.000 0.457 44 V N 0.030 119.916 119.914 -0.046 0.000 3.164 44 V HA 0.820 4.943 4.120 0.005 0.000 0.313 44 V C -0.717 175.325 176.094 -0.088 0.000 1.188 44 V CA -1.171 61.090 62.300 -0.064 0.000 1.058 44 V CB 2.584 34.391 31.823 -0.026 0.000 1.110 44 V HN 0.660 nan 8.190 nan 0.000 0.453 45 R N 0.504 120.928 120.500 -0.127 0.000 2.626 45 R HA 0.828 5.171 4.340 0.005 0.000 0.274 45 R C -0.338 175.896 176.300 -0.110 0.000 1.031 45 R CA -0.292 55.724 56.100 -0.139 0.000 0.898 45 R CB 1.859 31.974 30.300 -0.309 0.000 1.222 45 R HN 1.222 nan 8.270 nan 0.000 0.455 46 G N 1.370 110.151 108.800 -0.033 0.000 2.667 46 G HA2 0.650 4.612 3.960 0.005 0.000 0.310 46 G HA3 0.650 4.612 3.960 0.005 0.000 0.310 46 G C -1.144 173.707 174.900 -0.082 0.000 1.259 46 G CA -0.863 44.231 45.100 -0.010 0.000 1.019 46 G HN 0.335 nan 8.290 nan 0.000 0.496 66 K N 0.412 120.573 120.400 -0.398 0.000 2.211 66 K HA 0.609 4.932 4.320 0.005 0.000 0.275 66 K C -0.549 175.687 176.600 -0.607 0.000 1.024 66 K CA -0.077 56.029 56.287 -0.302 0.000 0.887 66 K CB 1.215 33.632 32.500 -0.137 0.000 1.084 66 K HN -0.153 nan 8.250 nan 0.000 0.463 67 F N 0.393 120.319 119.950 -0.041 0.000 2.629 67 F HA 0.437 4.966 4.527 0.002 0.000 0.316 67 F C -0.427 175.337 175.800 -0.061 0.000 1.081 67 F CA -1.192 56.737 58.000 -0.118 0.000 0.954 67 F CB 1.405 40.293 39.000 -0.187 0.000 1.337 67 F HN 0.010 nan 8.300 nan 0.000 0.474 68 V N 1.852 121.852 119.914 0.145 0.000 2.384 68 V HA 0.672 4.795 4.120 0.005 0.000 0.287 68 V C -0.106 176.031 176.094 0.072 0.000 1.020 68 V CA -1.061 61.296 62.300 0.096 0.000 0.850 68 V CB 1.202 33.074 31.823 0.082 0.000 0.987 68 V HN 0.879 nan 8.190 nan 0.000 0.436 69 A N 5.777 128.635 122.820 0.064 0.000 2.450 69 A HA 0.610 4.933 4.320 0.005 0.000 0.255 69 A C 0.096 177.706 177.584 0.043 0.000 1.096 69 A CA 0.066 52.126 52.037 0.037 0.000 0.778 69 A CB 0.156 19.181 19.000 0.043 0.000 1.031 69 A HN 0.867 nan 8.150 nan 0.000 0.494 70 K N 0.811 121.220 120.400 0.016 0.000 2.466 70 K HA 0.700 5.023 4.320 0.005 0.000 0.260 70 K C -1.571 175.027 176.600 -0.003 0.000 1.011 70 K CA -0.761 55.533 56.287 0.012 0.000 0.871 70 K CB 2.570 35.078 32.500 0.013 0.000 1.404 70 K HN 0.378 nan 8.250 nan 0.000 0.450 71 V N 1.580 121.486 119.914 -0.013 0.000 2.588 71 V HA 0.312 4.435 4.120 0.005 0.000 0.304 71 V C -0.758 175.328 176.094 -0.014 0.000 1.042 71 V CA -0.848 61.443 62.300 -0.016 0.000 0.877 71 V CB 1.746 33.556 31.823 -0.021 0.000 0.996 71 V HN 0.579 nan 8.190 nan 0.000 0.425 72 K N 5.543 125.941 120.400 -0.003 0.000 2.248 72 K HA 0.608 4.931 4.320 0.005 0.000 0.281 72 K C -0.865 175.736 176.600 0.001 0.000 1.054 72 K CA -0.394 55.900 56.287 0.011 0.000 0.903 72 K CB 0.708 33.224 32.500 0.028 0.000 1.077 72 K HN 0.661 nan 8.250 nan 0.000 0.474 73 M N 3.837 123.435 119.600 -0.004 0.000 2.227 73 M HA 0.279 4.762 4.480 0.005 0.000 0.335 73 M C -0.873 175.430 176.300 0.004 0.000 1.053 73 M CA -0.451 54.844 55.300 -0.009 0.000 0.973 73 M CB 1.946 34.531 32.600 -0.025 0.000 1.623 73 M HN 0.468 nan 8.290 nan 0.000 0.434 74 E N 3.173 123.377 120.200 0.007 0.000 2.210 74 E HA 0.629 4.982 4.350 0.005 0.000 0.266 74 E C -1.332 175.274 176.600 0.011 0.000 0.883 74 E CA -0.722 55.688 56.400 0.016 0.000 0.761 74 E CB 3.040 32.751 29.700 0.017 0.000 1.156 74 E HN 0.398 nan 8.360 nan 0.000 0.412 75 I N 3.134 123.715 120.570 0.019 0.000 2.571 75 I HA 0.262 4.435 4.170 0.005 0.000 0.289 75 I C -1.316 174.826 176.117 0.041 0.000 1.115 75 I CA -0.858 60.455 61.300 0.022 0.000 1.045 75 I CB 2.049 40.060 38.000 0.018 0.000 1.238 75 I HN 0.299 nan 8.210 nan 0.000 0.424 76 V N 7.633 127.569 119.914 0.037 0.000 2.394 76 V HA 0.629 4.752 4.120 0.005 0.000 0.282 76 V C 0.066 176.225 176.094 0.109 0.000 1.031 76 V CA -0.444 61.894 62.300 0.063 0.000 0.881 76 V CB 1.624 33.447 31.823 0.001 0.000 0.982 76 V HN 0.547 nan 8.190 nan 0.000 0.451 77 V N 2.261 122.297 119.914 0.203 0.000 3.167 77 V HA 0.665 4.788 4.120 0.005 0.000 0.310 77 V C -0.374 175.952 176.094 0.386 0.000 1.207 77 V CA -1.421 61.028 62.300 0.249 0.000 1.059 77 V CB 1.939 33.854 31.823 0.154 0.000 1.079 77 V HN 0.675 nan 8.190 nan 0.000 0.446 78 K N 0.438 121.012 120.400 0.291 0.000 2.276 78 K HA 0.210 4.533 4.320 0.005 0.000 0.259 78 K C 1.009 177.704 176.600 0.160 0.000 1.001 78 K CA 0.026 56.371 56.287 0.097 0.000 0.927 78 K CB 0.669 33.170 32.500 0.002 0.000 0.969 78 K HN 0.798 nan 8.250 nan 0.000 0.490 79 K N 1.505 122.005 120.400 0.166 0.000 2.113 79 K HA -0.219 4.104 4.320 0.005 0.000 0.208 79 K C 1.103 177.800 176.600 0.160 0.000 1.047 79 K CA 2.311 58.767 56.287 0.281 0.000 0.928 79 K CB -0.012 32.658 32.500 0.283 0.000 0.716 79 K HN 0.663 nan 8.250 nan 0.000 0.446 80 D N -0.469 119.978 120.400 0.077 0.000 2.363 80 D HA -0.117 4.526 4.640 0.005 0.000 0.226 80 D C 1.078 177.410 176.300 0.054 0.000 1.020 80 D CA 0.765 54.792 54.000 0.045 0.000 0.892 80 D CB 0.045 40.852 40.800 0.012 0.000 0.900 80 D HN 0.385 nan 8.370 nan 0.000 0.531 81 Q N -0.160 119.686 119.800 0.076 0.000 2.384 81 Q HA 0.135 4.478 4.340 0.005 0.000 0.207 81 Q C 2.001 178.038 176.000 0.060 0.000 0.904 81 Q CA -0.059 55.783 55.803 0.065 0.000 0.933 81 Q CB 0.759 29.543 28.738 0.075 0.000 1.077 81 Q HN 0.126 nan 8.270 nan 0.000 0.522 82 V N 1.500 121.460 119.914 0.076 0.000 2.287 82 V HA -0.274 3.849 4.120 0.005 0.000 0.248 82 V C 2.091 178.195 176.094 0.017 0.000 1.053 82 V CA 1.846 64.159 62.300 0.022 0.000 1.027 82 V CB -0.340 31.437 31.823 -0.076 0.000 0.646 82 V HN 0.337 nan 8.190 nan 0.000 0.447 83 E N 0.115 120.353 120.200 0.064 0.000 2.072 83 E HA -0.139 4.214 4.350 0.005 0.000 0.191 83 E C 2.492 179.101 176.600 0.015 0.000 0.985 83 E CA 1.509 57.935 56.400 0.044 0.000 0.801 83 E CB -0.459 29.273 29.700 0.053 0.000 0.750 83 E HN 0.557 nan 8.360 nan 0.000 0.452 84 S N 0.527 116.237 115.700 0.016 0.000 2.382 84 S HA -0.100 4.373 4.470 0.005 0.000 0.228 84 S C 2.233 176.833 174.600 -0.000 0.000 1.027 84 S CA 0.927 59.131 58.200 0.007 0.000 0.991 84 S CB -0.131 63.076 63.200 0.012 0.000 0.823 84 S HN 0.049 nan 8.310 nan 0.000 0.469 85 V N 2.044 121.959 119.914 0.002 0.000 2.307 85 V HA -0.160 3.963 4.120 0.005 0.000 0.245 85 V C 2.054 178.132 176.094 -0.026 0.000 1.045 85 V CA 1.493 63.788 62.300 -0.008 0.000 1.024 85 V CB -0.650 31.174 31.823 0.001 0.000 0.651 85 V HN 0.438 nan 8.190 nan 0.000 0.449 86 I N 0.395 120.945 120.570 -0.033 0.000 2.127 86 I HA -0.320 3.853 4.170 0.005 0.000 0.241 86 I C 2.355 178.446 176.117 -0.043 0.000 1.075 86 I CA 2.186 63.456 61.300 -0.049 0.000 1.334 86 I CB -0.666 37.302 38.000 -0.053 0.000 1.040 86 I HN 0.413 nan 8.210 nan 0.000 0.405 87 N N -0.155 118.528 118.700 -0.029 0.000 2.104 87 N HA -0.175 4.568 4.740 0.005 0.000 0.190 87 N C 1.710 177.202 175.510 -0.030 0.000 1.024 87 N CA 1.928 54.962 53.050 -0.026 0.000 0.853 87 N CB -0.125 38.353 38.487 -0.016 0.000 1.008 87 N HN 0.390 nan 8.380 nan 0.000 0.424 88 T N 1.454 115.992 114.554 -0.027 0.000 2.777 88 T HA -0.000 4.353 4.350 0.005 0.000 0.266 88 T C 2.036 176.712 174.700 -0.040 0.000 1.040 88 T CA 0.603 62.686 62.100 -0.028 0.000 1.141 88 T CB -0.094 68.763 68.868 -0.019 0.000 0.868 88 T HN 0.175 nan 8.240 nan 0.000 0.444 89 I N 0.722 121.263 120.570 -0.047 0.000 2.179 89 I HA -0.154 4.019 4.170 0.005 0.000 0.242 89 I C 2.264 178.335 176.117 -0.076 0.000 1.088 89 I CA 1.350 62.612 61.300 -0.063 0.000 1.357 89 I CB -0.434 37.524 38.000 -0.069 0.000 1.051 89 I HN 0.204 nan 8.210 nan 0.000 0.409 90 I N 0.569 121.096 120.570 -0.071 0.000 2.151 90 I HA -0.351 3.822 4.170 0.005 0.000 0.243 90 I C 2.639 178.717 176.117 -0.066 0.000 1.080 90 I CA 1.663 62.919 61.300 -0.072 0.000 1.339 90 I CB -0.464 37.500 38.000 -0.060 0.000 1.039 90 I HN 0.303 nan 8.210 nan 0.000 0.409 91 E N 0.800 120.968 120.200 -0.052 0.000 2.097 91 E HA -0.231 4.122 4.350 0.005 0.000 0.196 91 E C 2.209 178.776 176.600 -0.054 0.000 1.000 91 E CA 1.504 57.878 56.400 -0.044 0.000 0.804 91 E CB -0.212 29.468 29.700 -0.032 0.000 0.740 91 E HN 0.563 nan 8.360 nan 0.000 0.454 92 G N -0.449 108.312 108.800 -0.065 0.000 2.494 92 G HA2 -0.023 3.940 3.960 0.005 0.000 0.216 92 G HA3 -0.023 3.940 3.960 0.005 0.000 0.216 92 G C 1.351 176.175 174.900 -0.127 0.000 1.140 92 G CA 0.591 45.643 45.100 -0.080 0.000 0.801 92 G HN 0.361 nan 8.290 nan 0.000 0.536 93 A N -0.208 122.529 122.820 -0.137 0.000 2.085 93 A HA 0.422 4.745 4.320 0.005 0.000 0.208 93 A C 1.445 178.912 177.584 -0.195 0.000 1.191 93 A CA -0.139 51.782 52.037 -0.194 0.000 0.799 93 A CB -0.011 18.888 19.000 -0.168 0.000 0.877 93 A HN 0.249 nan 8.150 nan 0.000 0.473 94 R N 1.042 121.464 120.500 -0.128 0.000 2.489 94 R HA 0.216 4.559 4.340 0.005 0.000 0.287 94 R C 1.039 177.290 176.300 -0.082 0.000 1.053 94 R CA 1.169 57.213 56.100 -0.093 0.000 1.036 94 R CB 0.459 30.723 30.300 -0.060 0.000 0.966 94 R HN 0.358 nan 8.270 nan 0.000 0.432 95 T N 0.199 114.721 114.554 -0.053 0.000 2.955 95 T HA 0.260 4.613 4.350 0.005 0.000 0.251 95 T C 1.268 175.990 174.700 0.037 0.000 1.002 95 T CA 0.361 62.471 62.100 0.016 0.000 0.970 95 T CB 0.638 69.558 68.868 0.087 0.000 1.091 95 T HN 0.746 nan 8.240 nan 0.000 0.495 96 G N 0.862 109.672 108.800 0.016 0.000 2.218 96 G HA2 -0.158 3.805 3.960 0.005 0.000 0.216 96 G HA3 -0.158 3.805 3.960 0.005 0.000 0.216 96 G C -0.119 174.797 174.900 0.027 0.000 0.994 96 G CA -0.073 45.038 45.100 0.019 0.000 0.637 96 G HN 0.571 nan 8.290 nan 0.000 0.505 97 E N 0.526 120.751 120.200 0.042 0.000 2.250 97 E HA 0.475 4.828 4.350 0.005 0.000 0.269 97 E C 0.812 177.436 176.600 0.039 0.000 1.018 97 E CA -0.854 55.575 56.400 0.048 0.000 0.873 97 E CB 1.038 30.783 29.700 0.075 0.000 1.134 97 E HN 0.188 nan 8.360 nan 0.000 0.403 98 I N 1.150 121.743 120.570 0.037 0.000 2.741 98 I HA -0.025 4.147 4.170 0.005 0.000 0.288 98 I C 1.366 177.510 176.117 0.044 0.000 1.192 98 I CA 1.285 62.605 61.300 0.034 0.000 1.426 98 I CB -0.435 37.585 38.000 0.033 0.000 1.367 98 I HN 0.864 nan 8.210 nan 0.000 0.563 99 G N 5.111 113.931 108.800 0.033 0.000 2.154 99 G HA2 -0.183 3.780 3.960 0.005 0.000 0.186 99 G HA3 -0.183 3.780 3.960 0.005 0.000 0.186 99 G C 0.558 175.466 174.900 0.013 0.000 1.000 99 G CA -0.081 45.042 45.100 0.038 0.000 0.664 99 G HN 0.535 nan 8.290 nan 0.000 0.513 100 D N 0.659 121.053 120.400 -0.011 0.000 2.264 100 D HA 0.357 5.000 4.640 0.005 0.000 0.208 100 D C 1.853 178.107 176.300 -0.077 0.000 0.966 100 D CA 2.536 56.503 54.000 -0.056 0.000 0.864 100 D CB -0.025 40.740 40.800 -0.059 0.000 0.933 100 D HN 1.674 nan 8.370 nan 0.000 0.499 101 G N -0.461 108.305 108.800 -0.057 0.000 2.526 101 G HA2 -0.159 3.804 3.960 0.005 0.000 0.250 101 G HA3 -0.159 3.804 3.960 0.005 0.000 0.250 101 G C -0.747 174.078 174.900 -0.125 0.000 1.289 101 G CA -0.625 44.431 45.100 -0.074 0.000 0.947 101 G HN 0.186 nan 8.290 nan 0.000 0.517 102 K N -1.067 119.205 120.400 -0.213 0.000 2.480 102 K HA 0.736 5.059 4.320 0.005 0.000 0.258 102 K C -0.839 175.404 176.600 -0.597 0.000 0.990 102 K CA -0.862 55.191 56.287 -0.390 0.000 0.857 102 K CB 2.327 34.547 32.500 -0.465 0.000 1.384 102 K HN 0.490 nan 8.250 nan 0.000 0.446 103 I N 1.893 122.084 120.570 -0.632 0.000 2.465 103 I HA 0.412 4.585 4.170 0.005 0.000 0.291 103 I C -1.151 174.593 176.117 -0.622 0.000 1.014 103 I CA -0.754 60.227 61.300 -0.531 0.000 1.093 103 I CB 1.007 38.855 38.000 -0.254 0.000 1.267 103 I HN 0.328 nan 8.210 nan 0.000 0.431 104 F N 4.902 124.834 119.950 -0.030 0.000 2.508 104 F HA 0.616 5.146 4.527 0.005 0.000 0.325 104 F C -0.117 175.658 175.800 -0.042 0.000 1.090 104 F CA -1.087 56.895 58.000 -0.029 0.000 0.945 104 F CB 1.750 40.744 39.000 -0.011 0.000 1.156 104 F HN -0.056 nan 8.300 nan 0.000 0.463 105 V N 4.588 124.576 119.914 0.124 0.000 2.378 105 V HA 0.539 4.662 4.120 0.005 0.000 0.288 105 V C -0.699 175.458 176.094 0.104 0.000 1.016 105 V CA -0.583 61.727 62.300 0.017 0.000 0.840 105 V CB 1.426 33.109 31.823 -0.233 0.000 0.994 105 V HN 0.496 nan 8.190 nan 0.000 0.431 106 L N 7.714 129.038 121.223 0.168 0.000 2.386 106 L HA 0.621 4.964 4.340 0.005 0.000 0.271 106 L C -2.407 174.570 176.870 0.178 0.000 0.993 106 L CA -1.685 53.251 54.840 0.159 0.000 0.819 106 L CB 2.338 44.446 42.059 0.083 0.000 1.294 106 L HN 0.380 nan 8.230 nan 0.000 0.414 107 P HA 0.099 nan 4.420 nan 0.000 0.268 107 P C -0.929 176.276 177.300 -0.159 0.000 1.205 107 P CA -0.088 62.866 63.100 -0.244 0.000 0.771 107 P CB 1.198 32.810 31.700 -0.147 0.000 0.858 108 V N 3.180 122.969 119.914 -0.208 0.000 2.407 108 V HA 0.102 4.225 4.120 0.005 0.000 0.291 108 V C 1.392 177.475 176.094 -0.018 0.000 1.018 108 V CA 0.050 62.312 62.300 -0.064 0.000 0.842 108 V CB 1.270 33.089 31.823 -0.006 0.000 0.996 108 V HN 0.507 nan 8.190 nan 0.000 0.426 109 S N 2.673 118.365 115.700 -0.014 0.000 2.406 109 S HA 0.005 4.477 4.470 0.005 0.000 0.228 109 S C 0.388 175.028 174.600 0.067 0.000 1.020 109 S CA 1.005 59.215 58.200 0.017 0.000 0.965 109 S CB -0.033 63.166 63.200 -0.003 0.000 0.798 109 S HN 0.898 nan 8.310 nan 0.000 0.488 110 D N -1.207 119.200 120.400 0.012 0.000 2.648 110 D HA 0.462 5.104 4.640 0.005 0.000 0.244 110 D C -1.703 174.480 176.300 -0.194 0.000 1.244 110 D CA -0.332 53.644 54.000 -0.041 0.000 0.772 110 D CB 1.941 42.730 40.800 -0.019 0.000 1.379 110 D HN -0.148 nan 8.370 nan 0.000 0.428 111 V N 2.066 121.782 119.914 -0.330 0.000 2.638 111 V HA 0.629 4.752 4.120 0.005 0.000 0.306 111 V C -0.516 175.449 176.094 -0.214 0.000 1.052 111 V CA -0.603 61.488 62.300 -0.349 0.000 0.885 111 V CB 1.621 33.074 31.823 -0.617 0.000 0.999 111 V HN 0.407 nan 8.190 nan 0.000 0.424 112 I N 3.871 124.356 120.570 -0.142 0.000 2.466 112 I HA 0.515 4.687 4.170 0.005 0.000 0.289 112 I C 0.009 176.080 176.117 -0.075 0.000 1.026 112 I CA -0.443 60.803 61.300 -0.090 0.000 1.078 112 I CB 1.868 39.831 38.000 -0.062 0.000 1.249 112 I HN 0.540 nan 8.210 nan 0.000 0.429 113 R N 4.786 125.250 120.500 -0.060 0.000 2.267 113 R HA 0.359 4.702 4.340 0.005 0.000 0.319 113 R C 0.400 176.680 176.300 -0.034 0.000 1.067 113 R CA -0.219 55.854 56.100 -0.045 0.000 0.936 113 R CB 0.982 31.261 30.300 -0.036 0.000 1.006 113 R HN 0.623 nan 8.270 nan 0.000 0.452 114 V N 5.280 125.175 119.914 -0.031 0.000 2.343 114 V HA -0.254 3.869 4.120 0.005 0.000 0.247 114 V C 2.487 178.569 176.094 -0.019 0.000 1.051 114 V CA 2.085 64.370 62.300 -0.025 0.000 1.036 114 V CB -0.687 31.122 31.823 -0.023 0.000 0.654 114 V HN 0.806 nan 8.190 nan 0.000 0.451 115 R N 0.238 120.727 120.500 -0.017 0.000 2.081 115 R HA -0.171 4.172 4.340 0.005 0.000 0.235 115 R C 2.261 178.554 176.300 -0.012 0.000 1.131 115 R CA 2.173 58.265 56.100 -0.013 0.000 0.960 115 R CB -0.169 30.124 30.300 -0.012 0.000 0.856 115 R HN 0.721 nan 8.270 nan 0.000 0.436 116 T N -5.526 109.020 114.554 -0.013 0.000 2.969 116 T HA 0.253 4.606 4.350 0.005 0.000 0.250 116 T C 1.265 175.958 174.700 -0.011 0.000 1.021 116 T CA 0.489 62.583 62.100 -0.010 0.000 1.003 116 T CB 0.997 69.859 68.868 -0.009 0.000 1.040 116 T HN 0.360 nan 8.240 nan 0.000 0.492 117 G N 1.601 110.392 108.800 -0.015 0.000 2.179 117 G HA2 -0.243 3.720 3.960 0.005 0.000 0.260 117 G HA3 -0.243 3.720 3.960 0.005 0.000 0.260 117 G C -0.198 174.693 174.900 -0.015 0.000 0.977 117 G CA 0.105 45.196 45.100 -0.015 0.000 0.641 117 G HN 0.679 nan 8.290 nan 0.000 0.533 118 E N 0.385 120.576 120.200 -0.015 0.000 2.442 118 E HA 0.413 4.766 4.350 0.005 0.000 0.262 118 E C 0.837 177.423 176.600 -0.023 0.000 1.004 118 E CA 0.396 56.789 56.400 -0.012 0.000 0.928 118 E CB 0.393 30.088 29.700 -0.009 0.000 0.937 118 E HN 0.472 nan 8.360 nan 0.000 0.446 119 R N 1.072 121.565 120.500 -0.012 0.000 2.854 119 R HA 0.573 4.915 4.340 0.005 0.000 0.271 119 R C 0.288 176.596 176.300 0.012 0.000 0.994 119 R CA -0.208 55.879 56.100 -0.021 0.000 0.945 119 R CB 1.990 32.285 30.300 -0.008 0.000 1.194 119 R HN 0.759 nan 8.270 nan 0.000 0.476 120 G N 1.291 110.090 108.800 -0.002 0.000 2.527 120 G HA2 -0.348 3.615 3.960 0.005 0.000 0.268 120 G HA3 -0.348 3.615 3.960 0.005 0.000 0.268 120 G C 0.688 175.731 174.900 0.239 0.000 1.175 120 G CA 0.360 45.570 45.100 0.184 0.000 0.962 120 G HN 0.692 nan 8.290 nan 0.000 0.560 121 E N 0.698 121.124 120.200 0.376 0.000 2.118 121 E HA -0.143 4.210 4.350 0.005 0.000 0.195 121 E C 2.548 179.234 176.600 0.144 0.000 0.992 121 E CA 1.504 58.088 56.400 0.305 0.000 0.804 121 E CB -0.173 29.638 29.700 0.185 0.000 0.741 121 E HN 0.571 nan 8.360 nan 0.000 0.458 122 K N 0.390 120.843 120.400 0.088 0.000 2.147 122 K HA -0.101 4.222 4.320 0.005 0.000 0.205 122 K C 1.943 178.552 176.600 0.016 0.000 1.049 122 K CA 1.199 57.512 56.287 0.044 0.000 0.936 122 K CB -0.023 32.495 32.500 0.030 0.000 0.722 122 K HN 0.030 nan 8.250 nan 0.000 0.446 123 A N 1.044 123.857 122.820 -0.011 0.000 2.218 123 A HA -0.051 4.272 4.320 0.005 0.000 0.209 123 A C 1.907 179.445 177.584 -0.078 0.000 1.168 123 A CA 0.369 52.371 52.037 -0.057 0.000 0.804 123 A CB -0.093 18.847 19.000 -0.100 0.000 0.834 123 A HN 0.249 nan 8.150 nan 0.000 0.482 124 E N 0.019 120.190 120.200 -0.048 0.000 2.072 124 E HA -0.118 4.235 4.350 0.005 0.000 0.191 124 E C 0.881 177.479 176.600 -0.003 0.000 0.985 124 E CA 0.981 57.360 56.400 -0.036 0.000 0.801 124 E CB 0.049 29.817 29.700 0.113 0.000 0.750 124 E HN 0.568 nan 8.360 nan 0.000 0.452 125 K N 0.000 120.409 120.400 0.015 0.000 2.780 125 K HA 0.000 4.323 4.320 0.005 0.000 0.191 125 K CA 0.000 56.295 56.287 0.014 0.000 0.838 125 K CB 0.000 32.517 32.500 0.028 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543