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 3gsq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.624 32.600 0.041 0.000 1.302 1 I N -0.406 120.171 120.570 0.013 0.000 2.519 1 I HA 0.590 4.763 4.170 0.005 0.000 0.287 1 I C -0.965 175.216 176.117 0.106 0.000 1.047 1 I CA -0.049 61.263 61.300 0.019 0.000 1.381 1 I CB 1.035 38.996 38.000 -0.066 0.000 1.417 1 I HN 0.617 nan 8.210 nan 0.000 0.540 2 Q N 5.476 125.350 119.800 0.123 0.000 2.285 2 Q HA 0.569 4.912 4.340 0.005 0.000 0.269 2 Q C -1.329 174.793 176.000 0.202 0.000 1.030 2 Q CA -0.798 55.124 55.803 0.200 0.000 0.788 2 Q CB 2.651 31.482 28.738 0.154 0.000 1.266 2 Q HN 0.674 nan 8.270 nan 0.000 0.438 3 R N 0.876 121.547 120.500 0.285 0.000 2.561 3 R HA 0.450 4.794 4.340 0.005 0.000 0.297 3 R C -0.748 175.688 176.300 0.226 0.000 0.969 3 R CA -0.611 55.623 56.100 0.222 0.000 0.879 3 R CB 2.345 32.767 30.300 0.203 0.000 1.178 3 R HN 0.386 nan 8.270 nan 0.000 0.445 4 T N 3.878 118.522 114.554 0.150 0.000 2.889 4 T HA 0.329 4.682 4.350 0.005 0.000 0.291 4 T C -2.189 172.542 174.700 0.052 0.000 0.995 4 T CA -1.848 60.308 62.100 0.094 0.000 1.092 4 T CB 0.796 69.720 68.868 0.093 0.000 0.954 4 T HN 0.319 nan 8.240 nan 0.000 0.506 5 P HA 0.257 nan 4.420 nan 0.000 0.275 5 P C -0.772 176.553 177.300 0.041 0.000 1.227 5 P CA -0.409 62.712 63.100 0.035 0.000 0.781 5 P CB 0.697 32.286 31.700 -0.186 0.000 0.906 6 K N 2.453 122.900 120.400 0.078 0.000 2.154 6 K HA 0.540 4.863 4.320 0.005 0.000 0.264 6 K C 0.041 176.676 176.600 0.059 0.000 1.008 6 K CA -0.471 55.855 56.287 0.064 0.000 0.937 6 K CB 0.535 33.079 32.500 0.073 0.000 1.002 6 K HN 0.430 nan 8.250 nan 0.000 0.469 7 I N 1.805 122.421 120.570 0.077 0.000 2.569 7 I HA 0.184 4.357 4.170 0.005 0.000 0.290 7 I C -0.838 175.379 176.117 0.168 0.000 1.088 7 I CA -0.674 60.687 61.300 0.102 0.000 1.047 7 I CB 2.070 40.108 38.000 0.063 0.000 1.237 7 I HN 0.416 nan 8.210 nan 0.000 0.421 8 Q N 5.123 125.086 119.800 0.271 0.000 2.356 8 Q HA 0.712 5.055 4.340 0.005 0.000 0.270 8 Q C -1.384 174.899 176.000 0.471 0.000 1.058 8 Q CA -0.941 55.066 55.803 0.340 0.000 0.802 8 Q CB 3.562 32.482 28.738 0.303 0.000 1.303 8 Q HN 0.384 nan 8.270 nan 0.000 0.444 9 V N 3.186 123.360 119.914 0.434 0.000 2.495 9 V HA 0.677 4.800 4.120 0.005 0.000 0.298 9 V C -1.064 175.340 176.094 0.516 0.000 1.031 9 V CA -0.715 61.786 62.300 0.336 0.000 0.871 9 V CB 0.713 32.679 31.823 0.238 0.000 0.988 9 V HN 0.795 nan 8.190 nan 0.000 0.432 10 Y N 1.319 121.680 120.300 0.101 0.000 2.732 10 Y HA 0.695 5.249 4.550 0.007 0.000 0.342 10 Y C -0.452 175.392 175.900 -0.094 0.000 1.203 10 Y CA -1.155 57.044 58.100 0.165 0.000 1.092 10 Y CB 0.705 39.280 38.460 0.191 0.000 1.345 10 Y HN 0.605 nan 8.280 nan 0.000 0.458 11 S N 1.111 116.881 115.700 0.116 0.000 2.654 11 S HA 0.479 4.952 4.470 0.005 0.000 0.283 11 S C 0.735 175.404 174.600 0.116 0.000 1.180 11 S CA -0.459 57.743 58.200 0.003 0.000 1.021 11 S CB 2.203 65.508 63.200 0.175 0.000 1.018 11 S HN 1.029 nan 8.310 nan 0.000 0.532 12 R N 0.435 120.944 120.500 0.015 0.000 2.075 12 R HA -0.010 4.334 4.340 0.005 0.000 0.232 12 R C 0.150 176.274 176.300 -0.294 0.000 1.126 12 R CA 1.060 57.057 56.100 -0.171 0.000 0.963 12 R CB -0.143 29.962 30.300 -0.324 0.000 0.858 12 R HN 0.781 nan 8.270 nan 0.000 0.435 13 H N -0.475 118.685 119.070 0.151 0.000 2.710 13 H HA 0.346 4.906 4.556 0.006 0.000 0.361 13 H C -2.347 173.072 175.328 0.153 0.000 1.175 13 H CA -2.763 53.360 56.048 0.124 0.000 1.206 13 H CB 1.114 30.933 29.762 0.095 0.000 1.750 13 H HN 0.012 nan 8.280 nan 0.000 0.553 14 P HA 0.037 nan 4.420 nan 0.000 0.264 14 P C -0.719 176.707 177.300 0.210 0.000 1.183 14 P CA 0.074 63.298 63.100 0.207 0.000 0.763 14 P CB 0.348 32.134 31.700 0.144 0.000 0.807 15 A N 3.345 126.314 122.820 0.249 0.000 2.320 15 A HA 0.361 4.684 4.320 0.005 0.000 0.287 15 A C 0.030 177.710 177.584 0.159 0.000 1.181 15 A CA -0.172 52.027 52.037 0.271 0.000 0.831 15 A CB 0.141 19.470 19.000 0.547 0.000 1.102 15 A HN 0.524 nan 8.150 nan 0.000 0.513 16 E N 1.955 122.210 120.200 0.092 0.000 2.292 16 E HA 0.188 4.541 4.350 0.005 0.000 0.272 16 E C -1.026 175.584 176.600 0.017 0.000 0.881 16 E CA -1.013 55.417 56.400 0.050 0.000 0.754 16 E CB 1.463 31.180 29.700 0.029 0.000 1.201 16 E HN 0.738 nan 8.360 nan 0.000 0.425 17 N N 0.600 119.317 118.700 0.028 0.000 2.458 17 N HA 0.077 4.821 4.740 0.005 0.000 0.258 17 N C 0.957 176.461 175.510 -0.009 0.000 1.219 17 N CA 1.359 54.420 53.050 0.017 0.000 0.902 17 N CB 1.022 39.530 38.487 0.034 0.000 1.076 17 N HN 0.893 nan 8.380 nan 0.000 0.455 18 G N 1.245 110.029 108.800 -0.028 0.000 2.179 18 G HA2 -0.299 3.664 3.960 0.005 0.000 0.260 18 G HA3 -0.299 3.664 3.960 0.005 0.000 0.260 18 G C -0.130 174.735 174.900 -0.058 0.000 0.977 18 G CA 0.160 45.240 45.100 -0.035 0.000 0.641 18 G HN 0.554 nan 8.290 nan 0.000 0.533 19 K N 1.420 121.771 120.400 -0.081 0.000 2.425 19 K HA 0.528 4.851 4.320 0.005 0.000 0.259 19 K C 0.487 177.000 176.600 -0.145 0.000 0.978 19 K CA 0.110 56.344 56.287 -0.087 0.000 0.883 19 K CB 1.743 34.210 32.500 -0.055 0.000 1.110 19 K HN 0.416 nan 8.250 nan 0.000 0.436 20 S N 2.874 118.492 115.700 -0.137 0.000 2.572 20 S HA 0.196 4.669 4.470 0.005 0.000 0.279 20 S C 0.138 174.654 174.600 -0.140 0.000 1.341 20 S CA -0.153 57.937 58.200 -0.184 0.000 1.043 20 S CB 0.680 63.796 63.200 -0.139 0.000 0.887 20 S HN 0.704 nan 8.310 nan 0.000 0.516 21 N N 0.205 118.786 118.700 -0.199 0.000 3.378 21 N HA 0.485 5.228 4.740 0.005 0.000 0.294 21 N C -2.255 173.285 175.510 0.051 0.000 1.544 21 N CA -0.732 52.333 53.050 0.026 0.000 0.872 21 N CB 0.905 39.331 38.487 -0.101 0.000 1.670 21 N HN 0.607 nan 8.380 nan 0.000 0.551 22 F N 1.000 121.074 119.950 0.207 0.000 2.518 22 F HA 0.483 5.013 4.527 0.005 0.000 0.323 22 F C -0.065 175.723 175.800 -0.020 0.000 1.129 22 F CA -0.728 57.360 58.000 0.147 0.000 0.920 22 F CB 1.540 40.559 39.000 0.031 0.000 1.160 22 F HN 0.250 nan 8.300 nan 0.000 0.440 23 L N 5.327 126.404 121.223 -0.245 0.000 2.290 23 L HA 0.468 4.811 4.340 0.005 0.000 0.284 23 L C -0.761 175.876 176.870 -0.387 0.000 1.078 23 L CA -0.019 54.354 54.840 -0.778 0.000 0.815 23 L CB 0.101 41.265 42.059 -1.492 0.000 1.162 23 L HN 0.452 nan 8.230 nan 0.000 0.435 24 N N 3.651 122.053 118.700 -0.497 0.000 2.361 24 N HA 0.422 5.165 4.740 0.005 0.000 0.302 24 N C -1.464 173.841 175.510 -0.340 0.000 1.074 24 N CA -0.338 52.449 53.050 -0.439 0.000 0.850 24 N CB 1.873 39.787 38.487 -0.955 0.000 1.228 24 N HN 0.628 nan 8.380 nan 0.000 0.491 25 c N 3.425 122.002 118.600 -0.039 0.000 2.407 25 c HA 0.410 4.983 4.570 0.005 0.000 0.328 25 c C -1.038 173.240 174.090 0.313 0.000 1.137 25 c CA -0.768 55.625 56.329 0.108 0.000 1.390 25 c CB -1.244 41.301 42.510 0.059 0.000 1.989 25 c HN 0.675 nan 8.230 nan 0.000 0.432 26 Y N 6.563 127.026 120.300 0.273 0.000 2.341 26 Y HA 0.593 5.145 4.550 0.002 0.000 0.340 26 Y C -0.108 175.965 175.900 0.289 0.000 0.997 26 Y CA -0.503 57.797 58.100 0.334 0.000 1.149 26 Y CB 1.232 39.939 38.460 0.413 0.000 1.171 26 Y HN 0.647 nan 8.280 nan 0.000 0.494 27 V N 3.707 123.586 119.914 -0.059 0.000 2.448 27 V HA 0.919 5.042 4.120 0.005 0.000 0.295 27 V C -0.562 175.530 176.094 -0.002 0.000 1.025 27 V CA -0.325 61.963 62.300 -0.021 0.000 0.859 27 V CB 0.815 32.639 31.823 0.002 0.000 0.988 27 V HN 0.848 nan 8.190 nan 0.000 0.431 28 S N 1.882 117.607 115.700 0.042 0.000 2.638 28 S HA 0.863 5.336 4.470 0.005 0.000 0.274 28 S C 0.601 175.291 174.600 0.148 0.000 1.157 28 S CA -0.007 58.209 58.200 0.027 0.000 0.826 28 S CB 1.309 64.375 63.200 -0.224 0.000 1.139 28 S HN 2.649 nan 8.310 nan 0.000 0.474 29 G N 0.349 109.170 108.800 0.035 0.000 2.160 29 G HA2 -0.178 3.785 3.960 0.005 0.000 0.251 29 G HA3 -0.178 3.785 3.960 0.005 0.000 0.251 29 G C -0.254 174.715 174.900 0.116 0.000 1.008 29 G CA 0.578 45.714 45.100 0.059 0.000 0.724 29 G HN 1.676 nan 8.290 nan 0.000 0.514 30 F N -0.729 119.274 119.950 0.088 0.000 2.470 30 F HA 0.907 5.437 4.527 0.004 0.000 0.329 30 F C -0.027 175.942 175.800 0.283 0.000 1.072 30 F CA -1.821 56.202 58.000 0.037 0.000 0.989 30 F CB 1.574 40.401 39.000 -0.288 0.000 1.193 30 F HN 0.165 nan 8.300 nan 0.000 0.481 31 H N 2.008 121.334 119.070 0.427 0.000 3.086 31 H HA 0.345 4.904 4.556 0.006 0.000 0.353 31 H C -2.990 172.637 175.328 0.498 0.000 1.134 31 H CA -1.571 54.759 56.048 0.471 0.000 1.248 31 H CB 3.230 33.149 29.762 0.261 0.000 1.878 31 H HN 0.484 nan 8.280 nan 0.000 0.527 32 P HA 0.015 nan 4.420 nan 0.000 0.286 32 P C 0.696 178.091 177.300 0.159 0.000 1.293 32 P CA -0.019 63.132 63.100 0.085 0.000 0.770 32 P CB 0.908 32.647 31.700 0.065 0.000 1.206 33 S N -2.266 113.269 115.700 -0.274 0.000 2.414 33 S HA -0.039 4.434 4.470 0.005 0.000 0.227 33 S C 0.518 175.080 174.600 -0.064 0.000 1.022 33 S CA 0.393 58.301 58.200 -0.488 0.000 0.958 33 S CB -1.000 61.483 63.200 -1.194 0.000 0.797 33 S HN 0.321 nan 8.310 nan 0.000 0.493 34 D N 1.644 122.003 120.400 -0.069 0.000 2.450 34 D HA 0.472 5.116 4.640 0.005 0.000 0.247 34 D C -0.454 175.840 176.300 -0.010 0.000 1.162 34 D CA 0.590 54.555 54.000 -0.058 0.000 0.879 34 D CB 0.602 41.352 40.800 -0.083 0.000 1.163 34 D HN 0.436 nan 8.370 nan 0.000 0.472 35 I N 0.878 121.410 120.570 -0.062 0.000 2.842 35 I HA 0.166 4.339 4.170 0.005 0.000 0.297 35 I C -1.387 174.645 176.117 -0.143 0.000 1.380 35 I CA -0.718 60.511 61.300 -0.118 0.000 1.018 35 I CB 2.155 39.918 38.000 -0.395 0.000 1.311 35 I HN 0.158 nan 8.210 nan 0.000 0.439 36 E N 5.820 125.923 120.200 -0.163 0.000 2.158 36 E HA 0.658 5.012 4.350 0.005 0.000 0.271 36 E C -1.953 174.475 176.600 -0.288 0.000 0.911 36 E CA -0.602 55.692 56.400 -0.177 0.000 0.767 36 E CB 1.900 31.530 29.700 -0.116 0.000 1.120 36 E HN 0.388 nan 8.360 nan 0.000 0.405 37 V N 4.817 124.465 119.914 -0.443 0.000 2.525 37 V HA 0.356 4.479 4.120 0.005 0.000 0.299 37 V C -0.893 174.930 176.094 -0.451 0.000 1.034 37 V CA -0.935 60.991 62.300 -0.623 0.000 0.863 37 V CB 1.879 32.903 31.823 -1.333 0.000 0.999 37 V HN 0.728 nan 8.190 nan 0.000 0.423 38 D N 4.054 124.301 120.400 -0.255 0.000 2.481 38 D HA 0.594 5.237 4.640 0.005 0.000 0.244 38 D C -0.634 175.607 176.300 -0.099 0.000 1.057 38 D CA -0.351 53.568 54.000 -0.135 0.000 0.848 38 D CB 3.023 43.773 40.800 -0.083 0.000 1.388 38 D HN 0.302 nan 8.370 nan 0.000 0.475 39 L N 1.628 122.819 121.223 -0.054 0.000 2.289 39 L HA 0.441 4.784 4.340 0.005 0.000 0.285 39 L C -0.267 176.604 176.870 0.002 0.000 1.049 39 L CA -0.652 54.170 54.840 -0.030 0.000 0.804 39 L CB 0.882 42.914 42.059 -0.046 0.000 1.195 39 L HN 0.113 nan 8.230 nan 0.000 0.428 40 L N 3.924 125.163 121.223 0.026 0.000 2.322 40 L HA 0.530 4.873 4.340 0.005 0.000 0.281 40 L C -0.283 176.599 176.870 0.019 0.000 1.014 40 L CA -0.619 54.231 54.840 0.018 0.000 0.815 40 L CB 1.809 43.867 42.059 -0.001 0.000 1.247 40 L HN 0.510 nan 8.230 nan 0.000 0.421 41 K N 3.628 123.998 120.400 -0.050 0.000 2.339 41 K HA 0.262 4.585 4.320 0.005 0.000 0.264 41 K C -0.287 176.190 176.600 -0.204 0.000 0.986 41 K CA -0.495 55.636 56.287 -0.261 0.000 0.866 41 K CB 0.636 33.058 32.500 -0.129 0.000 1.103 41 K HN 0.646 nan 8.250 nan 0.000 0.441 42 N N 3.407 121.957 118.700 -0.250 0.000 2.714 42 N HA -0.234 4.509 4.740 0.005 0.000 0.252 42 N C 0.564 176.029 175.510 -0.074 0.000 1.014 42 N CA 1.403 54.373 53.050 -0.134 0.000 0.735 42 N CB -1.200 37.220 38.487 -0.112 0.000 0.924 42 N HN 1.114 nan 8.380 nan 0.000 0.540 43 G N -1.006 107.758 108.800 -0.060 0.000 2.234 43 G HA2 -0.334 3.629 3.960 0.005 0.000 0.260 43 G HA3 -0.334 3.629 3.960 0.005 0.000 0.260 43 G C -0.144 174.738 174.900 -0.029 0.000 0.987 43 G CA 0.714 45.794 45.100 -0.034 0.000 0.625 43 G HN 0.573 nan 8.290 nan 0.000 0.532 44 E N 0.488 120.666 120.200 -0.035 0.000 2.216 44 E HA 0.405 4.758 4.350 0.005 0.000 0.279 44 E C 0.493 177.083 176.600 -0.016 0.000 0.997 44 E CA -0.890 55.496 56.400 -0.024 0.000 0.817 44 E CB 1.251 30.937 29.700 -0.023 0.000 1.096 44 E HN 0.333 nan 8.360 nan 0.000 0.393 45 R N 3.649 124.142 120.500 -0.012 0.000 2.484 45 R HA 0.071 4.414 4.340 0.005 0.000 0.293 45 R C -0.389 175.911 176.300 0.000 0.000 1.023 45 R CA -0.092 56.002 56.100 -0.009 0.000 1.037 45 R CB 0.146 30.438 30.300 -0.013 0.000 0.951 45 R HN 0.489 nan 8.270 nan 0.000 0.418 46 I N 4.756 125.330 120.570 0.008 0.000 2.496 46 I HA -0.027 4.146 4.170 0.005 0.000 0.285 46 I C 1.189 177.310 176.117 0.007 0.000 1.080 46 I CA 0.220 61.530 61.300 0.016 0.000 1.404 46 I CB 1.437 39.453 38.000 0.027 0.000 1.403 46 I HN 0.741 nan 8.210 nan 0.000 0.539 47 E N 4.136 124.339 120.200 0.006 0.000 2.122 47 E HA -0.023 4.330 4.350 0.005 0.000 0.190 47 E C 0.284 176.882 176.600 -0.004 0.000 0.977 47 E CA 0.713 57.115 56.400 0.002 0.000 0.820 47 E CB 0.200 29.901 29.700 0.002 0.000 0.770 47 E HN 0.433 nan 8.360 nan 0.000 0.462 48 K N 1.778 122.172 120.400 -0.009 0.000 2.307 48 K HA 0.197 4.520 4.320 0.005 0.000 0.240 48 K C -1.233 175.340 176.600 -0.045 0.000 1.214 48 K CA -0.158 56.115 56.287 -0.023 0.000 1.149 48 K CB 0.765 33.254 32.500 -0.018 0.000 1.668 48 K HN -0.117 nan 8.250 nan 0.000 0.314 49 V N 2.266 122.152 119.914 -0.047 0.000 2.448 49 V HA 0.221 4.344 4.120 0.005 0.000 0.295 49 V C -0.022 175.972 176.094 -0.167 0.000 1.025 49 V CA -0.891 61.365 62.300 -0.073 0.000 0.859 49 V CB 1.634 33.475 31.823 0.030 0.000 0.988 49 V HN 0.518 nan 8.190 nan 0.000 0.431 50 E N 2.965 122.903 120.200 -0.437 0.000 2.227 50 E HA 0.663 5.017 4.350 0.005 0.000 0.268 50 E C -1.163 174.987 176.600 -0.750 0.000 0.990 50 E CA -0.748 55.262 56.400 -0.650 0.000 0.856 50 E CB 1.911 31.139 29.700 -0.785 0.000 1.159 50 E HN 0.954 nan 8.360 nan 0.000 0.401 51 H N -2.059 116.704 119.070 -0.511 0.000 2.821 51 H HA 0.429 4.989 4.556 0.006 0.000 0.373 51 H C -0.568 174.690 175.328 -0.117 0.000 1.165 51 H CA -1.131 54.618 56.048 -0.499 0.000 1.154 51 H CB 0.877 29.919 29.762 -1.199 0.000 1.765 51 H HN 0.412 nan 8.280 nan 0.000 0.549 52 S N 0.937 116.759 115.700 0.205 0.000 2.587 52 S HA 0.049 4.522 4.470 0.005 0.000 0.260 52 S C -0.212 174.495 174.600 0.179 0.000 1.353 52 S CA -0.630 57.681 58.200 0.186 0.000 0.995 52 S CB 0.298 63.610 63.200 0.187 0.000 0.912 52 S HN 0.699 nan 8.310 nan 0.000 0.568 53 D N 0.947 121.410 120.400 0.106 0.000 2.390 53 D HA 0.156 4.799 4.640 0.005 0.000 0.249 53 D C 0.124 176.444 176.300 0.033 0.000 1.144 53 D CA -0.283 53.764 54.000 0.078 0.000 0.880 53 D CB 0.496 41.323 40.800 0.045 0.000 1.182 53 D HN 0.483 nan 8.370 nan 0.000 0.451 54 L N 2.408 123.649 121.223 0.031 0.000 2.628 54 L HA -0.025 4.318 4.340 0.005 0.000 0.274 54 L C 0.287 177.152 176.870 -0.009 0.000 1.209 54 L CA 1.100 55.945 54.840 0.010 0.000 0.930 54 L CB 0.071 42.142 42.059 0.021 0.000 1.183 54 L HN 0.262 nan 8.230 nan 0.000 0.492 55 S N 3.701 119.281 115.700 -0.199 0.000 2.732 55 S HA 0.896 5.369 4.470 0.005 0.000 0.293 55 S C -1.133 173.247 174.600 -0.367 0.000 1.159 55 S CA -0.478 57.508 58.200 -0.356 0.000 0.847 55 S CB 0.960 63.846 63.200 -0.524 0.000 1.169 55 S HN 0.492 nan 8.310 nan 0.000 0.501 56 F N -0.701 119.109 119.950 -0.234 0.000 2.645 56 F HA 0.808 5.336 4.527 0.001 0.000 0.310 56 F C -0.269 175.612 175.800 0.134 0.000 1.102 56 F CA -0.952 56.984 58.000 -0.107 0.000 0.952 56 F CB 0.834 39.638 39.000 -0.326 0.000 1.326 56 F HN 0.377 nan 8.300 nan 0.000 0.456 57 S N 0.226 116.109 115.700 0.305 0.000 2.681 57 S HA 0.242 4.715 4.470 0.005 0.000 0.270 57 S C 0.998 175.582 174.600 -0.026 0.000 1.209 57 S CA -0.452 57.814 58.200 0.111 0.000 0.988 57 S CB 1.316 64.547 63.200 0.052 0.000 1.006 57 S HN 0.834 nan 8.310 nan 0.000 0.558 58 K N 0.900 121.209 120.400 -0.152 0.000 2.209 58 K HA -0.149 4.175 4.320 0.005 0.000 0.204 58 K C 0.669 176.953 176.600 -0.526 0.000 1.048 58 K CA 1.799 57.883 56.287 -0.338 0.000 0.940 58 K CB -0.408 31.950 32.500 -0.237 0.000 0.729 58 K HN 0.585 nan 8.250 nan 0.000 0.451 59 D N -0.598 119.624 120.400 -0.297 0.000 2.336 59 D HA -0.141 4.502 4.640 0.005 0.000 0.229 59 D C -0.255 175.981 176.300 -0.107 0.000 1.061 59 D CA -0.000 53.868 54.000 -0.219 0.000 0.875 59 D CB -0.601 40.160 40.800 -0.065 0.000 0.904 59 D HN 0.601 nan 8.370 nan 0.000 0.525 60 W N 0.118 121.382 121.300 -0.061 0.000 2.062 60 W HA -0.288 4.374 4.660 0.004 0.000 0.257 60 W C 0.318 176.631 176.519 -0.343 0.000 1.024 60 W CA 0.430 57.623 57.345 -0.252 0.000 0.471 60 W CB -2.520 26.742 29.460 -0.331 0.000 2.039 60 W HN 0.188 nan 8.180 nan 0.000 1.321 61 S N 0.635 116.327 115.700 -0.012 0.000 2.565 61 S HA 0.581 5.054 4.470 0.005 0.000 0.276 61 S C -0.202 174.265 174.600 -0.222 0.000 1.326 61 S CA -0.643 57.508 58.200 -0.082 0.000 1.045 61 S CB 0.819 64.023 63.200 0.006 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.710 121.470 119.950 -0.317 0.000 2.370 62 F HA 0.540 5.072 4.527 0.009 0.000 0.324 62 F C 0.257 175.682 175.800 -0.625 0.000 1.116 62 F CA -0.603 57.079 58.000 -0.529 0.000 1.123 62 F CB 0.724 39.219 39.000 -0.841 0.000 1.238 62 F HN 0.747 nan 8.300 nan 0.000 0.536 63 Y N -0.297 119.948 120.300 -0.092 0.000 2.504 63 Y HA 0.833 5.387 4.550 0.005 0.000 0.344 63 Y C -1.994 174.026 175.900 0.200 0.000 1.023 63 Y CA -1.755 56.343 58.100 -0.003 0.000 1.020 63 Y CB 1.119 39.579 38.460 0.001 0.000 1.282 63 Y HN 0.445 nan 8.280 nan 0.000 0.454 64 L N 3.761 125.224 121.223 0.401 0.000 2.434 64 L HA 0.550 4.893 4.340 0.005 0.000 0.260 64 L C -1.582 175.577 176.870 0.482 0.000 0.983 64 L CA -1.098 53.965 54.840 0.371 0.000 0.820 64 L CB 2.538 44.793 42.059 0.326 0.000 1.361 64 L HN 0.724 nan 8.230 nan 0.000 0.410 65 L N 2.131 123.627 121.223 0.455 0.000 2.287 65 L HA 0.509 4.853 4.340 0.005 0.000 0.287 65 L C -1.302 175.798 176.870 0.384 0.000 1.022 65 L CA 0.097 55.235 54.840 0.497 0.000 0.814 65 L CB 0.799 43.099 42.059 0.402 0.000 1.217 65 L HN 0.291 nan 8.230 nan 0.000 0.420 66 Y N 5.378 125.853 120.300 0.292 0.000 2.361 66 Y HA 0.595 5.147 4.550 0.004 0.000 0.332 66 Y C -0.623 175.390 175.900 0.188 0.000 1.101 66 Y CA -0.184 58.027 58.100 0.185 0.000 1.137 66 Y CB 1.448 39.953 38.460 0.076 0.000 1.207 66 Y HN 0.615 nan 8.280 nan 0.000 0.463 67 Y N -0.824 119.556 120.300 0.135 0.000 2.581 67 Y HA 0.751 5.304 4.550 0.005 0.000 0.337 67 Y C -1.074 174.895 175.900 0.116 0.000 1.108 67 Y CA -1.159 56.990 58.100 0.081 0.000 1.033 67 Y CB 1.898 40.401 38.460 0.073 0.000 1.318 67 Y HN 0.492 nan 8.280 nan 0.000 0.459 68 T N 1.310 115.977 114.554 0.188 0.000 2.982 68 T HA 0.269 4.622 4.350 0.005 0.000 0.321 68 T C -1.492 173.159 174.700 -0.082 0.000 1.229 68 T CA -0.694 61.432 62.100 0.042 0.000 1.044 68 T CB 1.469 70.294 68.868 -0.072 0.000 1.184 68 T HN 0.800 nan 8.240 nan 0.000 0.477 69 E N 2.531 122.541 120.200 -0.318 0.000 2.384 69 E HA 0.455 4.808 4.350 0.005 0.000 0.266 69 E C -0.723 175.786 176.600 -0.150 0.000 1.012 69 E CA 0.082 56.107 56.400 -0.625 0.000 0.901 69 E CB 0.495 29.851 29.700 -0.573 0.000 0.967 69 E HN 0.440 nan 8.360 nan 0.000 0.435 70 F N -1.103 118.597 119.950 -0.417 0.000 2.693 70 F HA 0.393 4.924 4.527 0.006 0.000 0.309 70 F C -1.215 174.454 175.800 -0.218 0.000 1.129 70 F CA -1.219 56.610 58.000 -0.285 0.000 0.948 70 F CB 1.112 39.874 39.000 -0.398 0.000 1.315 70 F HN 0.028 nan 8.300 nan 0.000 0.447 71 T N 4.093 118.435 114.554 -0.353 0.000 2.788 71 T HA 0.514 4.867 4.350 0.005 0.000 0.296 71 T C -2.753 171.734 174.700 -0.354 0.000 1.009 71 T CA -1.156 60.697 62.100 -0.412 0.000 0.949 71 T CB 1.090 69.859 68.868 -0.165 0.000 0.946 71 T HN 0.375 nan 8.240 nan 0.000 0.453 72 P HA 0.253 nan 4.420 nan 0.000 0.269 72 P C -0.055 177.291 177.300 0.078 0.000 1.209 72 P CA -0.213 62.843 63.100 -0.074 0.000 0.776 72 P CB 0.455 32.161 31.700 0.011 0.000 0.876 73 T N -2.363 112.314 114.554 0.206 0.000 2.887 73 T HA 0.296 4.649 4.350 0.005 0.000 0.292 73 T C 0.890 175.679 174.700 0.149 0.000 1.087 73 T CA -0.657 61.525 62.100 0.137 0.000 1.009 73 T CB 1.509 70.444 68.868 0.112 0.000 1.203 73 T HN 0.215 nan 8.240 nan 0.000 0.518 74 E N 0.344 120.600 120.200 0.093 0.000 2.097 74 E HA -0.127 4.227 4.350 0.005 0.000 0.196 74 E C 1.291 177.938 176.600 0.078 0.000 1.000 74 E CA 1.345 57.789 56.400 0.073 0.000 0.804 74 E CB 0.033 29.759 29.700 0.044 0.000 0.740 74 E HN 0.479 nan 8.360 nan 0.000 0.454 75 K N 0.784 121.229 120.400 0.075 0.000 2.353 75 K HA 0.085 4.409 4.320 0.005 0.000 0.195 75 K C -0.204 176.427 176.600 0.051 0.000 1.031 75 K CA -0.076 56.242 56.287 0.053 0.000 1.079 75 K CB 0.412 32.931 32.500 0.032 0.000 0.857 75 K HN 0.049 nan 8.250 nan 0.000 0.535 76 D N 2.521 122.977 120.400 0.093 0.000 2.351 76 D HA 0.061 4.704 4.640 0.005 0.000 0.251 76 D C 0.057 176.379 176.300 0.037 0.000 1.137 76 D CA 0.438 54.453 54.000 0.023 0.000 0.879 76 D CB 1.111 41.962 40.800 0.084 0.000 1.181 76 D HN -0.103 nan 8.370 nan 0.000 0.448 77 E N 1.846 121.973 120.200 -0.122 0.000 2.179 77 E HA 0.311 4.664 4.350 0.005 0.000 0.275 77 E C -0.722 175.766 176.600 -0.186 0.000 0.945 77 E CA -0.594 55.796 56.400 -0.018 0.000 0.792 77 E CB 1.411 31.109 29.700 -0.003 0.000 1.125 77 E HN 0.343 nan 8.360 nan 0.000 0.397 78 Y N 0.053 120.503 120.300 0.250 0.000 2.485 78 Y HA 0.668 5.221 4.550 0.005 0.000 0.345 78 Y C 0.225 176.221 175.900 0.160 0.000 0.998 78 Y CA -0.718 57.484 58.100 0.171 0.000 1.059 78 Y CB 2.255 40.781 38.460 0.111 0.000 1.234 78 Y HN 0.584 nan 8.280 nan 0.000 0.461 79 A N 0.593 123.543 122.820 0.216 0.000 2.602 79 A HA 0.708 5.031 4.320 0.005 0.000 0.290 79 A C -1.875 175.751 177.584 0.070 0.000 1.114 79 A CA -0.748 51.372 52.037 0.140 0.000 0.683 79 A CB 1.212 20.265 19.000 0.088 0.000 1.281 79 A HN 0.839 nan 8.150 nan 0.000 0.416 80 c N 0.697 119.325 118.600 0.047 0.000 2.369 80 c HA 0.816 5.389 4.570 0.005 0.000 0.322 80 c C -0.107 173.970 174.090 -0.022 0.000 1.258 80 c CA -0.485 55.841 56.329 -0.006 0.000 1.487 80 c CB 0.401 42.910 42.510 -0.003 0.000 2.165 80 c HN 0.890 nan 8.230 nan 0.000 0.483 81 R N 4.782 125.248 120.500 -0.056 0.000 2.295 81 R HA 0.744 5.087 4.340 0.005 0.000 0.324 81 R C -1.502 174.732 176.300 -0.111 0.000 0.968 81 R CA -0.302 55.761 56.100 -0.063 0.000 0.837 81 R CB 1.240 31.509 30.300 -0.052 0.000 1.133 81 R HN 0.681 nan 8.270 nan 0.000 0.450 82 V N 4.538 124.392 119.914 -0.101 0.000 2.495 82 V HA 0.381 4.505 4.120 0.005 0.000 0.298 82 V C -0.503 175.532 176.094 -0.098 0.000 1.031 82 V CA -0.943 61.273 62.300 -0.140 0.000 0.871 82 V CB 1.760 33.494 31.823 -0.148 0.000 0.988 82 V HN 0.723 nan 8.190 nan 0.000 0.432 83 N N 2.473 121.111 118.700 -0.105 0.000 2.258 83 N HA 0.510 5.254 4.740 0.005 0.000 0.299 83 N C -1.358 174.139 175.510 -0.023 0.000 1.047 83 N CA -0.406 52.610 53.050 -0.056 0.000 0.814 83 N CB 1.811 40.264 38.487 -0.058 0.000 1.413 83 N HN 0.921 nan 8.380 nan 0.000 0.478 84 H N 1.652 120.653 119.070 -0.115 0.000 3.016 84 H HA 0.183 4.743 4.556 0.006 0.000 0.362 84 H C 0.313 175.609 175.328 -0.052 0.000 1.233 84 H CA -0.533 55.449 56.048 -0.110 0.000 1.124 84 H CB 1.980 31.663 29.762 -0.131 0.000 1.850 84 H HN 0.251 nan 8.280 nan 0.000 0.549 85 V N 2.595 122.174 119.914 -0.558 0.000 2.370 85 V HA -0.263 3.860 4.120 0.005 0.000 0.252 85 V C 2.148 178.185 176.094 -0.094 0.000 1.068 85 V CA 3.159 65.282 62.300 -0.295 0.000 1.061 85 V CB -0.628 31.006 31.823 -0.316 0.000 0.656 85 V HN 0.931 nan 8.190 nan 0.000 0.455 86 T N -2.065 112.511 114.554 0.037 0.000 3.163 86 T HA 0.137 4.490 4.350 0.005 0.000 0.260 86 T C 0.488 175.245 174.700 0.096 0.000 1.156 86 T CA 0.271 62.453 62.100 0.136 0.000 1.072 86 T CB -0.477 68.554 68.868 0.272 0.000 0.937 86 T HN 0.379 nan 8.240 nan 0.000 0.528 87 L N 1.139 122.405 121.223 0.070 0.000 2.313 87 L HA 0.434 4.777 4.340 0.005 0.000 0.283 87 L C 1.037 177.916 176.870 0.015 0.000 1.013 87 L CA -0.772 54.093 54.840 0.042 0.000 0.816 87 L CB 1.949 44.032 42.059 0.040 0.000 1.236 87 L HN 0.007 nan 8.230 nan 0.000 0.419 88 S N 1.117 116.825 115.700 0.012 0.000 2.395 88 S HA -0.029 4.444 4.470 0.005 0.000 0.225 88 S C 0.312 174.910 174.600 -0.002 0.000 1.027 88 S CA 0.846 59.048 58.200 0.004 0.000 0.965 88 S CB 0.050 63.254 63.200 0.006 0.000 0.812 88 S HN 0.596 nan 8.310 nan 0.000 0.482 89 Q N 0.237 120.037 119.800 0.000 0.000 2.394 89 Q HA 0.478 4.821 4.340 0.005 0.000 0.273 89 Q C -2.912 173.084 176.000 -0.007 0.000 1.089 89 Q CA -2.127 53.673 55.803 -0.005 0.000 0.812 89 Q CB 1.001 29.738 28.738 -0.002 0.000 1.353 89 Q HN -0.030 nan 8.270 nan 0.000 0.438 90 P HA -0.062 nan 4.420 nan 0.000 0.265 90 P C -1.082 176.209 177.300 -0.015 0.000 1.187 90 P CA -0.006 63.081 63.100 -0.022 0.000 0.766 90 P CB 0.465 32.148 31.700 -0.029 0.000 0.820 91 K N 3.147 123.535 120.400 -0.019 0.000 2.213 91 K HA 0.453 4.776 4.320 0.005 0.000 0.270 91 K C -0.709 175.886 176.600 -0.009 0.000 1.002 91 K CA -0.379 55.903 56.287 -0.009 0.000 0.868 91 K CB 0.295 32.792 32.500 -0.005 0.000 1.093 91 K HN 0.367 nan 8.250 nan 0.000 0.454 92 I N 4.872 125.445 120.570 0.004 0.000 2.378 92 I HA 0.268 4.441 4.170 0.005 0.000 0.291 92 I C -0.843 175.293 176.117 0.032 0.000 0.992 92 I CA -1.184 60.124 61.300 0.012 0.000 1.154 92 I CB 1.852 39.859 38.000 0.012 0.000 1.315 92 I HN 0.281 nan 8.210 nan 0.000 0.448 93 V N 6.686 126.629 119.914 0.048 0.000 2.448 93 V HA 0.320 4.443 4.120 0.005 0.000 0.295 93 V C 0.031 176.191 176.094 0.109 0.000 1.025 93 V CA -0.924 61.422 62.300 0.077 0.000 0.859 93 V CB 1.791 33.668 31.823 0.090 0.000 0.988 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 3.053 123.522 120.400 0.115 0.000 2.218 94 K HA 0.218 4.541 4.320 0.005 0.000 0.276 94 K C -0.605 176.140 176.600 0.241 0.000 1.022 94 K CA -0.465 55.915 56.287 0.156 0.000 0.946 94 K CB 1.113 33.676 32.500 0.106 0.000 1.000 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 4.079 125.439 121.300 0.101 0.000 2.368 95 W HA 0.023 4.685 4.660 0.003 0.000 0.316 95 W C -0.501 176.092 176.519 0.123 0.000 1.375 95 W CA -0.137 57.279 57.345 0.119 0.000 1.261 95 W CB 0.270 29.808 29.460 0.130 0.000 1.298 95 W HN 0.413 nan 8.180 nan 0.000 0.539 96 D N 6.070 126.326 120.400 -0.239 0.000 2.441 96 D HA 0.144 4.787 4.640 0.005 0.000 0.231 96 D C 1.256 177.207 176.300 -0.582 0.000 1.073 96 D CA -0.437 53.355 54.000 -0.347 0.000 0.850 96 D CB 0.852 41.591 40.800 -0.102 0.000 1.062 96 D HN 0.652 nan 8.370 nan 0.000 0.524 97 R N 2.256 122.233 120.500 -0.872 0.000 2.275 97 R HA 0.057 4.400 4.340 0.005 0.000 0.199 97 R C -0.078 176.074 176.300 -0.248 0.000 0.989 97 R CA 0.334 56.021 56.100 -0.689 0.000 1.016 97 R CB 0.251 29.991 30.300 -0.932 0.000 0.918 97 R HN 0.109 nan 8.270 nan 0.000 0.473 98 D N 1.073 121.354 120.400 -0.200 0.000 2.323 98 D HA -0.023 4.620 4.640 0.005 0.000 0.209 98 D C 1.067 177.336 176.300 -0.052 0.000 0.973 98 D CA 0.325 54.269 54.000 -0.094 0.000 0.874 98 D CB -0.038 40.714 40.800 -0.080 0.000 0.930 98 D HN 0.211 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.568 119.600 -0.053 0.000 2.572 99 M HA 0.000 4.483 4.480 0.005 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411