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 3jrc_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 0.000 176.072 176.300 -0.380 0.000 1.140 1 M CA 0.000 55.016 55.300 -0.473 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 F N -0.996 118.954 119.950 0.000 0.000 2.640 2 F HA 0.822 5.162 4.527 -0.312 0.000 0.324 2 F C -0.173 175.626 175.800 -0.000 0.000 1.077 2 F CA -0.992 57.008 58.000 0.000 0.000 0.965 2 F CB 0.639 39.639 39.000 0.000 0.000 1.351 2 F HN 0.625 nan 8.300 nan 0.000 0.487 3 E N 0.385 120.727 120.200 0.236 0.000 2.373 3 E HA 0.141 4.304 4.350 -0.312 0.000 0.263 3 E C -0.791 175.877 176.600 0.113 0.000 1.073 3 E CA -0.788 55.685 56.400 0.121 0.000 0.894 3 E CB 0.967 30.716 29.700 0.081 0.000 1.008 3 E HN 0.599 nan 8.360 nan 0.000 0.420 4 Q N 1.974 121.816 119.800 0.069 0.000 2.327 4 Q HA 0.090 4.242 4.340 -0.312 0.000 0.254 4 Q C -0.575 175.451 176.000 0.043 0.000 0.952 4 Q CA -0.093 55.744 55.803 0.057 0.000 0.884 4 Q CB 0.714 29.473 28.738 0.036 0.000 1.224 4 Q HN 0.348 nan 8.270 nan 0.000 0.422 5 R N 3.869 124.392 120.500 0.038 0.000 2.472 5 R HA 0.283 4.436 4.340 -0.312 0.000 0.294 5 R C -1.008 175.302 176.300 0.016 0.000 1.243 5 R CA -0.539 55.575 56.100 0.022 0.000 1.023 5 R CB 0.659 30.968 30.300 0.015 0.000 1.157 5 R HN 0.540 nan 8.270 nan 0.000 0.530 6 V N 1.762 121.683 119.914 0.013 0.000 3.139 6 V HA 0.022 3.955 4.120 -0.312 0.000 0.307 6 V C 0.929 177.026 176.094 0.005 0.000 1.095 6 V CA -0.228 62.078 62.300 0.010 0.000 1.160 6 V CB 0.617 32.446 31.823 0.009 0.000 1.003 6 V HN 0.790 nan 8.190 nan 0.000 0.489 7 N N 1.990 120.692 118.700 0.004 0.000 2.184 7 N HA -0.230 4.323 4.740 -0.312 0.000 0.190 7 N C 1.957 177.465 175.510 -0.003 0.000 1.011 7 N CA 1.753 54.803 53.050 0.000 0.000 0.867 7 N CB -0.571 37.917 38.487 0.002 0.000 0.993 7 N HN 0.999 nan 8.380 nan 0.000 0.433 8 S N 0.191 115.890 115.700 -0.002 0.000 2.383 8 S HA -0.146 4.137 4.470 -0.312 0.000 0.229 8 S C 1.264 175.860 174.600 -0.007 0.000 1.030 8 S CA 1.398 59.596 58.200 -0.004 0.000 1.002 8 S CB -0.279 62.921 63.200 -0.001 0.000 0.829 8 S HN 0.140 nan 8.310 nan 0.000 0.467 9 D N 0.278 120.675 120.400 -0.006 0.000 2.339 9 D HA 0.249 4.702 4.640 -0.312 0.000 0.217 9 D C 1.599 177.892 176.300 -0.012 0.000 1.050 9 D CA 0.085 54.080 54.000 -0.007 0.000 0.856 9 D CB 0.292 41.090 40.800 -0.003 0.000 0.922 9 D HN 0.309 nan 8.370 nan 0.000 0.518 10 V N 0.138 120.043 119.914 -0.015 0.000 2.307 10 V HA -0.081 3.852 4.120 -0.312 0.000 0.245 10 V C 1.081 177.158 176.094 -0.028 0.000 1.045 10 V CA 1.008 63.295 62.300 -0.022 0.000 1.024 10 V CB -0.154 31.655 31.823 -0.022 0.000 0.651 10 V HN 0.177 nan 8.190 nan 0.000 0.449 11 L N 1.974 123.181 121.223 -0.028 0.000 2.277 11 L HA 0.516 4.669 4.340 -0.312 0.000 0.284 11 L C -0.280 176.574 176.870 -0.027 0.000 1.028 11 L CA -0.054 54.766 54.840 -0.032 0.000 0.835 11 L CB 1.011 43.048 42.059 -0.037 0.000 1.215 11 L HN 0.306 nan 8.230 nan 0.000 0.425 12 T N -0.115 114.423 114.554 -0.026 0.000 2.900 12 T HA 0.644 4.807 4.350 -0.312 0.000 0.303 12 T C -0.800 173.886 174.700 -0.022 0.000 1.142 12 T CA -0.796 61.291 62.100 -0.021 0.000 1.007 12 T CB 2.532 71.390 68.868 -0.017 0.000 1.156 12 T HN 0.193 nan 8.240 nan 0.000 0.490 13 V N 1.107 121.010 119.914 -0.020 0.000 2.769 13 V HA 0.689 4.622 4.120 -0.312 0.000 0.312 13 V C -0.287 175.798 176.094 -0.015 0.000 1.061 13 V CA -0.584 61.705 62.300 -0.019 0.000 0.931 13 V CB 2.221 34.032 31.823 -0.022 0.000 1.010 13 V HN 1.150 nan 8.190 nan 0.000 0.433 14 S N 4.112 119.804 115.700 -0.013 0.000 2.510 14 S HA 0.463 4.746 4.470 -0.312 0.000 0.279 14 S C 0.073 174.668 174.600 -0.009 0.000 1.284 14 S CA -0.013 58.181 58.200 -0.010 0.000 1.059 14 S CB 0.495 63.689 63.200 -0.010 0.000 0.901 14 S HN 1.079 nan 8.310 nan 0.000 0.491 15 T N -0.368 114.181 114.554 -0.007 0.000 2.887 15 T HA 0.660 4.823 4.350 -0.312 0.000 0.288 15 T C -0.342 174.355 174.700 -0.004 0.000 1.021 15 T CA -0.827 61.270 62.100 -0.006 0.000 1.000 15 T CB 1.043 69.909 68.868 -0.005 0.000 1.034 15 T HN 0.227 nan 8.240 nan 0.000 0.467 16 V N 3.971 123.883 119.914 -0.003 0.000 2.481 16 V HA 0.464 4.397 4.120 -0.312 0.000 0.286 16 V C 0.360 176.454 176.094 -0.001 0.000 1.042 16 V CA -0.821 61.478 62.300 -0.002 0.000 0.928 16 V CB 1.052 32.873 31.823 -0.002 0.000 0.986 16 V HN 1.089 nan 8.190 nan 0.000 0.462 17 N N 2.684 121.384 118.700 -0.001 0.000 2.530 17 N HA 0.226 4.779 4.740 -0.312 0.000 0.283 17 N C 1.167 176.677 175.510 0.001 0.000 1.238 17 N CA -0.121 52.929 53.050 0.000 0.000 0.971 17 N CB 0.741 39.228 38.487 0.001 0.000 1.195 17 N HN 0.442 nan 8.380 nan 0.000 0.583 18 S N -0.441 115.260 115.700 0.001 0.000 2.389 18 S HA -0.291 3.992 4.470 -0.312 0.000 0.231 18 S C 1.063 175.664 174.600 0.001 0.000 1.052 18 S CA 1.584 59.785 58.200 0.002 0.000 1.053 18 S CB -0.615 62.587 63.200 0.002 0.000 0.886 18 S HN 0.720 nan 8.310 nan 0.000 0.456 19 Q N 0.977 120.777 119.800 0.001 0.000 2.228 19 Q HA 0.292 4.445 4.340 -0.312 0.000 0.211 19 Q C -0.346 175.655 176.000 0.000 0.000 0.890 19 Q CA 0.330 56.133 55.803 0.001 0.000 0.953 19 Q CB -0.185 28.553 28.738 0.001 0.000 1.053 19 Q HN 0.506 nan 8.270 nan 0.000 0.471 20 D N 0.655 121.055 120.400 0.000 0.000 2.705 20 D HA -0.204 4.249 4.640 -0.312 0.000 0.240 20 D C -1.121 175.178 176.300 -0.000 0.000 1.137 20 D CA 0.725 54.725 54.000 -0.000 0.000 0.677 20 D CB -0.718 40.082 40.800 -0.000 0.000 1.049 20 D HN 0.271 nan 8.370 nan 0.000 0.427 21 Q N -0.484 119.316 119.800 -0.001 0.000 2.305 21 Q HA 0.567 4.720 4.340 -0.312 0.000 0.271 21 Q C -1.032 174.968 176.000 -0.001 0.000 1.046 21 Q CA -0.902 54.901 55.803 -0.001 0.000 0.798 21 Q CB 2.107 30.845 28.738 -0.000 0.000 1.286 21 Q HN 0.044 nan 8.270 nan 0.000 0.435 22 V N 3.986 123.899 119.914 -0.002 0.000 2.387 22 V HA 0.298 4.230 4.120 -0.312 0.000 0.260 22 V C 0.654 176.746 176.094 -0.003 0.000 1.054 22 V CA 0.147 62.445 62.300 -0.003 0.000 0.967 22 V CB -0.199 31.622 31.823 -0.003 0.000 1.036 22 V HN 0.937 nan 8.190 nan 0.000 0.481 23 T N 2.290 116.842 114.554 -0.003 0.000 2.893 23 T HA 0.503 4.666 4.350 -0.312 0.000 0.281 23 T C -0.314 174.384 174.700 -0.004 0.000 1.027 23 T CA -0.779 61.320 62.100 -0.003 0.000 0.953 23 T CB 1.788 70.655 68.868 -0.002 0.000 1.434 23 T HN 0.448 nan 8.240 nan 0.000 0.597 24 Q N 1.397 121.194 119.800 -0.005 0.000 2.695 24 Q HA 0.236 4.388 4.340 -0.312 0.000 0.246 24 Q C -0.789 175.208 176.000 -0.006 0.000 0.961 24 Q CA -0.465 55.334 55.803 -0.007 0.000 0.708 24 Q CB 1.799 30.533 28.738 -0.008 0.000 1.282 24 Q HN 0.845 nan 8.270 nan 0.000 0.482 25 K N 0.685 121.081 120.400 -0.007 0.000 2.258 25 K HA 0.485 4.618 4.320 -0.312 0.000 0.264 25 K C -2.452 174.143 176.600 -0.009 0.000 1.007 25 K CA -1.421 54.863 56.287 -0.006 0.000 0.941 25 K CB 0.369 32.866 32.500 -0.005 0.000 0.966 25 K HN -0.015 nan 8.250 nan 0.000 0.480 26 P HA -0.090 nan 4.420 nan 0.000 0.271 26 P C 0.395 177.686 177.300 -0.015 0.000 1.244 26 P CA -0.468 62.625 63.100 -0.011 0.000 0.793 26 P CB 0.359 32.054 31.700 -0.008 0.000 0.984 27 L N 1.772 122.983 121.223 -0.020 0.000 2.109 27 L HA -0.074 4.079 4.340 -0.312 0.000 0.207 27 L C 2.266 179.122 176.870 -0.024 0.000 1.086 27 L CA 1.542 56.367 54.840 -0.026 0.000 0.760 27 L CB -0.823 41.216 42.059 -0.033 0.000 0.910 27 L HN 0.226 nan 8.230 nan 0.000 0.437 28 R N -0.073 120.416 120.500 -0.019 0.000 2.159 28 R HA -0.251 3.902 4.340 -0.312 0.000 0.249 28 R C 1.784 178.078 176.300 -0.010 0.000 1.136 28 R CA 2.037 58.129 56.100 -0.013 0.000 0.951 28 R CB -1.003 29.294 30.300 -0.005 0.000 0.876 28 R HN 0.460 nan 8.270 nan 0.000 0.440 29 D N -0.150 120.245 120.400 -0.007 0.000 2.219 29 D HA -0.047 4.406 4.640 -0.312 0.000 0.205 29 D C 1.914 178.210 176.300 -0.007 0.000 0.970 29 D CA 0.955 54.954 54.000 -0.002 0.000 0.851 29 D CB -0.129 40.671 40.800 -0.000 0.000 0.943 29 D HN 0.125 nan 8.370 nan 0.000 0.488 30 S N 0.044 115.734 115.700 -0.016 0.000 2.355 30 S HA -0.093 4.190 4.470 -0.312 0.000 0.222 30 S C 2.360 176.941 174.600 -0.031 0.000 1.031 30 S CA 0.548 58.734 58.200 -0.023 0.000 0.993 30 S CB -0.197 62.985 63.200 -0.030 0.000 0.859 30 S HN 0.099 nan 8.310 nan 0.000 0.453 31 V N 2.207 122.099 119.914 -0.036 0.000 2.332 31 V HA -0.210 3.723 4.120 -0.312 0.000 0.248 31 V C 2.375 178.451 176.094 -0.031 0.000 1.055 31 V CA 1.600 63.871 62.300 -0.048 0.000 1.038 31 V CB -0.595 31.197 31.823 -0.051 0.000 0.651 31 V HN 0.412 nan 8.190 nan 0.000 0.450 32 K N -0.292 120.105 120.400 -0.005 0.000 2.009 32 K HA -0.292 3.841 4.320 -0.312 0.000 0.210 32 K C 2.346 178.962 176.600 0.026 0.000 1.049 32 K CA 2.159 58.461 56.287 0.024 0.000 0.929 32 K CB -0.246 32.273 32.500 0.031 0.000 0.714 32 K HN 0.519 nan 8.250 nan 0.000 0.440 33 Q N 0.214 120.021 119.800 0.012 0.000 2.119 33 Q HA -0.131 4.022 4.340 -0.312 0.000 0.201 33 Q C 1.962 177.962 176.000 0.001 0.000 0.972 33 Q CA 1.358 57.170 55.803 0.014 0.000 0.847 33 Q CB -0.065 28.677 28.738 0.006 0.000 0.903 33 Q HN 0.333 nan 8.270 nan 0.000 0.433 34 A N 0.533 123.338 122.820 -0.026 0.000 1.972 34 A HA -0.156 3.977 4.320 -0.312 0.000 0.219 34 A C 1.971 179.513 177.584 -0.071 0.000 1.169 34 A CA 1.124 53.131 52.037 -0.050 0.000 0.635 34 A CB -0.517 18.435 19.000 -0.079 0.000 0.810 34 A HN 0.432 nan 8.150 nan 0.000 0.446 35 L N -0.367 120.801 121.223 -0.093 0.000 2.068 35 L HA -0.153 3.999 4.340 -0.312 0.000 0.204 35 L C 2.619 179.383 176.870 -0.177 0.000 1.076 35 L CA 1.745 56.463 54.840 -0.204 0.000 0.753 35 L CB -0.375 41.601 42.059 -0.138 0.000 0.910 35 L HN 0.589 nan 8.230 nan 0.000 0.439 36 K N 0.883 121.319 120.400 0.060 0.000 2.147 36 K HA -0.234 3.899 4.320 -0.312 0.000 0.205 36 K C 1.645 178.331 176.600 0.143 0.000 1.049 36 K CA 2.130 58.546 56.287 0.214 0.000 0.936 36 K CB -0.504 32.094 32.500 0.163 0.000 0.722 36 K HN 0.451 nan 8.250 nan 0.000 0.446 37 N N -0.536 118.201 118.700 0.062 0.000 2.376 37 N HA -0.211 4.342 4.740 -0.312 0.000 0.177 37 N C 1.913 177.444 175.510 0.034 0.000 1.024 37 N CA 0.157 53.236 53.050 0.048 0.000 0.893 37 N CB -0.328 38.178 38.487 0.032 0.000 0.980 37 N HN 0.394 nan 8.380 nan 0.000 0.439 38 Y N -0.106 120.103 120.300 -0.151 0.000 2.242 38 Y HA -0.083 4.283 4.550 -0.307 0.000 0.291 38 Y C 0.989 176.791 175.900 -0.163 0.000 1.137 38 Y CA 1.343 59.316 58.100 -0.211 0.000 1.181 38 Y CB -0.144 38.103 38.460 -0.354 0.000 0.989 38 Y HN -0.011 nan 8.280 nan 0.000 0.527 39 F N 0.283 120.164 119.950 -0.115 0.000 2.163 39 F HA -0.047 4.294 4.527 -0.310 0.000 0.297 39 F C 2.650 178.361 175.800 -0.148 0.000 1.094 39 F CA 0.900 58.787 58.000 -0.188 0.000 1.290 39 F CB -1.414 37.557 39.000 -0.048 0.000 1.017 39 F HN 0.152 nan 8.300 nan 0.000 0.483 40 A N -0.282 122.598 122.820 0.100 0.000 1.927 40 A HA -0.312 3.821 4.320 -0.312 0.000 0.220 40 A C 2.126 179.705 177.584 -0.009 0.000 1.185 40 A CA 2.105 54.166 52.037 0.041 0.000 0.639 40 A CB -0.843 18.179 19.000 0.037 0.000 0.820 40 A HN 0.338 nan 8.150 nan 0.000 0.451 41 Q N -0.446 119.322 119.800 -0.053 0.000 1.965 41 Q HA -0.049 4.104 4.340 -0.312 0.000 0.200 41 Q C 0.971 176.918 176.000 -0.088 0.000 0.981 41 Q CA 1.210 56.972 55.803 -0.069 0.000 0.834 41 Q CB -0.608 28.083 28.738 -0.078 0.000 0.900 41 Q HN 0.687 nan 8.270 nan 0.000 0.426 42 L N 0.650 121.773 121.223 -0.168 0.000 2.436 42 L HA 0.275 4.428 4.340 -0.312 0.000 0.244 42 L C -1.044 175.786 176.870 -0.067 0.000 1.396 42 L CA -0.057 54.699 54.840 -0.140 0.000 1.217 42 L CB -1.537 40.373 42.059 -0.247 0.000 1.420 42 L HN -0.069 nan 8.230 nan 0.000 0.434 43 N N 1.579 120.254 118.700 -0.042 0.000 2.485 43 N HA 0.664 5.216 4.740 -0.312 0.000 0.243 43 N C 0.781 176.281 175.510 -0.018 0.000 0.987 43 N CA 0.081 53.117 53.050 -0.024 0.000 0.940 43 N CB 1.428 39.904 38.487 -0.018 0.000 1.122 43 N HN 0.602 nan 8.380 nan 0.000 0.509 44 G N 1.745 110.537 108.800 -0.013 0.000 4.543 44 G HA2 -0.024 3.749 3.960 -0.312 0.000 0.286 44 G HA3 -0.024 3.749 3.960 -0.312 0.000 0.286 44 G C -0.201 174.695 174.900 -0.007 0.000 1.112 44 G CA -0.424 44.668 45.100 -0.013 0.000 0.870 44 G HN 0.484 nan 8.290 nan 0.000 0.540 45 Q N 1.032 120.828 119.800 -0.006 0.000 2.373 45 Q HA 0.111 4.264 4.340 -0.312 0.000 0.255 45 Q C -0.470 175.539 176.000 0.015 0.000 0.980 45 Q CA -0.190 55.615 55.803 0.005 0.000 0.882 45 Q CB 1.177 29.919 28.738 0.007 0.000 1.249 45 Q HN 0.491 nan 8.270 nan 0.000 0.438 46 D N 0.754 121.169 120.400 0.025 0.000 2.368 46 D HA 0.220 4.673 4.640 -0.312 0.000 0.240 46 D C -0.564 175.773 176.300 0.062 0.000 1.169 46 D CA -0.441 53.583 54.000 0.040 0.000 0.906 46 D CB 0.964 41.786 40.800 0.036 0.000 1.187 46 D HN 0.307 nan 8.370 nan 0.000 0.435 47 V N 1.177 121.144 119.914 0.089 0.000 2.628 47 V HA 0.306 4.239 4.120 -0.312 0.000 0.306 47 V C 0.395 176.552 176.094 0.104 0.000 1.045 47 V CA -0.827 61.548 62.300 0.125 0.000 0.905 47 V CB 1.241 33.185 31.823 0.201 0.000 0.997 47 V HN 0.867 nan 8.190 nan 0.000 0.436 48 N N 0.125 118.882 118.700 0.095 0.000 2.387 48 N HA 0.249 4.802 4.740 -0.312 0.000 0.259 48 N C -0.267 175.290 175.510 0.079 0.000 1.369 48 N CA -0.285 52.811 53.050 0.077 0.000 0.867 48 N CB 0.770 39.291 38.487 0.056 0.000 1.341 48 N HN 0.499 nan 8.380 nan 0.000 0.495 49 D N -0.438 120.020 120.400 0.097 0.000 2.530 49 D HA 0.039 4.492 4.640 -0.312 0.000 0.290 49 D C 0.929 177.283 176.300 0.089 0.000 1.398 49 D CA -0.183 53.869 54.000 0.087 0.000 0.848 49 D CB 0.456 41.296 40.800 0.068 0.000 1.279 49 D HN 0.156 nan 8.370 nan 0.000 0.483 50 L N 0.611 121.899 121.223 0.109 0.000 2.131 50 L HA -0.071 4.082 4.340 -0.312 0.000 0.210 50 L C 1.818 178.712 176.870 0.041 0.000 1.092 50 L CA 1.701 56.578 54.840 0.061 0.000 0.759 50 L CB -0.733 41.405 42.059 0.132 0.000 0.903 50 L HN 0.147 nan 8.230 nan 0.000 0.435 51 Y N 0.259 120.561 120.300 0.003 0.000 2.109 51 Y HA -0.262 4.096 4.550 -0.320 0.000 0.285 51 Y C 2.694 178.587 175.900 -0.011 0.000 1.131 51 Y CA 2.081 60.180 58.100 -0.002 0.000 1.121 51 Y CB -0.128 38.340 38.460 0.013 0.000 0.987 51 Y HN 0.321 nan 8.280 nan 0.000 0.495 52 E N 0.442 120.773 120.200 0.220 0.000 2.118 52 E HA -0.233 3.930 4.350 -0.312 0.000 0.195 52 E C 2.053 178.661 176.600 0.014 0.000 0.992 52 E CA 1.408 57.886 56.400 0.130 0.000 0.804 52 E CB -0.757 29.018 29.700 0.125 0.000 0.741 52 E HN 0.473 nan 8.360 nan 0.000 0.458 53 L N -0.289 120.920 121.223 -0.023 0.000 2.013 53 L HA -0.170 3.983 4.340 -0.312 0.000 0.212 53 L C 2.241 179.025 176.870 -0.143 0.000 1.073 53 L CA 1.786 56.574 54.840 -0.086 0.000 0.753 53 L CB -0.808 41.166 42.059 -0.141 0.000 0.890 53 L HN 0.144 nan 8.230 nan 0.000 0.432 54 V N -0.805 118.990 119.914 -0.199 0.000 2.270 54 V HA -0.254 3.679 4.120 -0.312 0.000 0.245 54 V C 2.512 178.477 176.094 -0.215 0.000 1.043 54 V CA 1.633 63.791 62.300 -0.237 0.000 1.014 54 V CB -0.680 30.965 31.823 -0.296 0.000 0.645 54 V HN 0.496 nan 8.190 nan 0.000 0.447 55 L N 0.770 121.840 121.223 -0.254 0.000 1.997 55 L HA -0.251 3.902 4.340 -0.312 0.000 0.216 55 L C 2.520 179.351 176.870 -0.065 0.000 1.074 55 L CA 2.581 57.318 54.840 -0.172 0.000 0.763 55 L CB -0.961 41.038 42.059 -0.099 0.000 0.890 55 L HN 0.279 nan 8.230 nan 0.000 0.434 56 A N -0.930 121.889 122.820 -0.002 0.000 1.873 56 A HA -0.337 3.796 4.320 -0.312 0.000 0.218 56 A C 2.269 179.781 177.584 -0.121 0.000 1.193 56 A CA 2.121 54.185 52.037 0.046 0.000 0.629 56 A CB -0.948 18.115 19.000 0.106 0.000 0.826 56 A HN 0.560 nan 8.150 nan 0.000 0.447 57 E N -0.665 119.463 120.200 -0.120 0.000 2.160 57 E HA -0.111 4.052 4.350 -0.312 0.000 0.195 57 E C 1.708 178.211 176.600 -0.161 0.000 0.991 57 E CA 1.459 57.774 56.400 -0.142 0.000 0.810 57 E CB -0.160 29.457 29.700 -0.139 0.000 0.742 57 E HN 0.308 nan 8.360 nan 0.000 0.466 58 V N 0.114 119.933 119.914 -0.160 0.000 2.599 58 V HA -0.063 3.870 4.120 -0.312 0.000 0.245 58 V C 1.972 177.967 176.094 -0.165 0.000 1.046 58 V CA 1.397 63.609 62.300 -0.147 0.000 1.065 58 V CB -0.265 31.480 31.823 -0.130 0.000 0.703 58 V HN 0.221 nan 8.190 nan 0.000 0.464 59 E N 0.116 120.201 120.200 -0.193 0.000 2.051 59 E HA -0.268 3.895 4.350 -0.312 0.000 0.192 59 E C 2.283 178.659 176.600 -0.374 0.000 0.991 59 E CA 1.434 57.703 56.400 -0.219 0.000 0.799 59 E CB -0.123 29.504 29.700 -0.122 0.000 0.748 59 E HN 0.656 nan 8.360 nan 0.000 0.449 60 Q N 0.075 119.513 119.800 -0.603 0.000 2.029 60 Q HA -0.184 3.969 4.340 -0.312 0.000 0.209 60 Q C -0.635 175.209 176.000 -0.260 0.000 0.999 60 Q CA 2.103 57.572 55.803 -0.557 0.000 0.857 60 Q CB -1.086 27.366 28.738 -0.476 0.000 0.926 60 Q HN 0.258 nan 8.270 nan 0.000 0.415 61 P HA -0.193 nan 4.420 nan 0.000 0.215 61 P C 1.351 178.593 177.300 -0.097 0.000 1.157 61 P CA 0.932 63.960 63.100 -0.120 0.000 0.868 61 P CB -0.102 31.533 31.700 -0.109 0.000 0.788 62 L N -0.589 120.571 121.223 -0.104 0.000 1.970 62 L HA -0.171 3.982 4.340 -0.312 0.000 0.212 62 L C 2.274 179.110 176.870 -0.057 0.000 1.071 62 L CA 1.870 56.664 54.840 -0.077 0.000 0.751 62 L CB -1.620 40.395 42.059 -0.073 0.000 0.889 62 L HN -0.133 nan 8.230 nan 0.000 0.432 63 L N -0.428 120.759 121.223 -0.060 0.000 1.990 63 L HA -0.281 3.872 4.340 -0.312 0.000 0.213 63 L C 2.491 179.352 176.870 -0.016 0.000 1.072 63 L CA 1.784 56.610 54.840 -0.022 0.000 0.755 63 L CB -1.091 40.964 42.059 -0.008 0.000 0.889 63 L HN 0.394 nan 8.230 nan 0.000 0.432 64 D N 0.027 120.404 120.400 -0.039 0.000 2.127 64 D HA -0.267 4.186 4.640 -0.312 0.000 0.190 64 D C 2.146 178.442 176.300 -0.006 0.000 1.000 64 D CA 1.838 55.824 54.000 -0.023 0.000 0.839 64 D CB -0.025 40.749 40.800 -0.043 0.000 0.955 64 D HN 0.063 nan 8.370 nan 0.000 0.446 65 M N -0.367 119.222 119.600 -0.017 0.000 2.117 65 M HA -0.087 4.206 4.480 -0.312 0.000 0.262 65 M C 2.134 178.451 176.300 0.028 0.000 1.065 65 M CA 0.837 56.135 55.300 -0.003 0.000 1.114 65 M CB -0.301 32.281 32.600 -0.030 0.000 1.361 65 M HN -0.053 nan 8.290 nan 0.000 0.408 66 V N -0.338 119.585 119.914 0.014 0.000 2.427 66 V HA -0.268 3.664 4.120 -0.312 0.000 0.248 66 V C 2.400 178.557 176.094 0.106 0.000 1.051 66 V CA 1.269 63.600 62.300 0.051 0.000 1.048 66 V CB -0.626 31.207 31.823 0.016 0.000 0.666 66 V HN 0.438 nan 8.190 nan 0.000 0.456 67 M N -0.743 118.895 119.600 0.064 0.000 2.229 67 M HA -0.159 4.133 4.480 -0.312 0.000 0.264 67 M C 2.176 178.512 176.300 0.060 0.000 1.063 67 M CA 1.502 56.837 55.300 0.057 0.000 1.114 67 M CB -1.108 31.515 32.600 0.038 0.000 1.387 67 M HN 0.438 nan 8.290 nan 0.000 0.420 68 Q N -1.359 118.480 119.800 0.066 0.000 2.079 68 Q HA -0.205 3.948 4.340 -0.312 0.000 0.200 68 Q C 2.013 178.065 176.000 0.087 0.000 0.974 68 Q CA 1.524 57.364 55.803 0.061 0.000 0.840 68 Q CB -0.284 28.486 28.738 0.055 0.000 0.898 68 Q HN 0.518 nan 8.270 nan 0.000 0.430 69 Y N 1.312 121.607 120.300 -0.009 0.000 2.133 69 Y HA -0.210 4.152 4.550 -0.315 0.000 0.287 69 Y C 2.536 178.432 175.900 -0.006 0.000 1.134 69 Y CA 1.946 60.041 58.100 -0.009 0.000 1.133 69 Y CB -0.323 38.131 38.460 -0.010 0.000 0.987 69 Y HN 0.158 nan 8.280 nan 0.000 0.502 70 T N -1.782 112.838 114.554 0.110 0.000 3.118 70 T HA 0.022 4.185 4.350 -0.312 0.000 0.260 70 T C 0.701 175.388 174.700 -0.023 0.000 1.139 70 T CA 0.504 62.614 62.100 0.015 0.000 1.085 70 T CB -0.448 68.469 68.868 0.083 0.000 0.934 70 T HN 0.430 nan 8.240 nan 0.000 0.518 71 R N 0.470 120.962 120.500 -0.013 0.000 3.332 71 R HA -0.152 4.000 4.340 -0.312 0.000 0.263 71 R C 1.159 177.456 176.300 -0.005 0.000 1.053 71 R CA 0.214 56.303 56.100 -0.018 0.000 0.705 71 R CB -2.361 27.912 30.300 -0.045 0.000 1.166 71 R HN 0.880 nan 8.270 nan 0.000 0.427 72 G N -0.071 108.736 108.800 0.010 0.000 2.176 72 G HA2 -0.378 3.395 3.960 -0.312 0.000 0.253 72 G HA3 -0.378 3.395 3.960 -0.312 0.000 0.253 72 G C -0.089 174.819 174.900 0.013 0.000 0.979 72 G CA 0.273 45.381 45.100 0.013 0.000 0.641 72 G HN 0.598 nan 8.290 nan 0.000 0.530 73 N N 0.628 119.336 118.700 0.013 0.000 2.439 73 N HA 0.272 4.825 4.740 -0.312 0.000 0.243 73 N C 1.553 177.077 175.510 0.023 0.000 1.088 73 N CA -0.128 52.930 53.050 0.013 0.000 0.940 73 N CB 0.177 38.667 38.487 0.005 0.000 1.180 73 N HN 0.512 nan 8.380 nan 0.000 0.505 74 Q N 1.237 121.050 119.800 0.021 0.000 2.119 74 Q HA -0.121 4.031 4.340 -0.312 0.000 0.201 74 Q C 1.520 177.535 176.000 0.025 0.000 0.972 74 Q CA 1.477 57.295 55.803 0.025 0.000 0.847 74 Q CB 0.043 28.794 28.738 0.021 0.000 0.903 74 Q HN 0.633 nan 8.270 nan 0.000 0.433 75 T N 0.988 115.554 114.554 0.020 0.000 2.635 75 T HA -0.197 3.966 4.350 -0.312 0.000 0.267 75 T C 1.791 176.505 174.700 0.024 0.000 1.040 75 T CA 1.383 63.494 62.100 0.019 0.000 1.156 75 T CB -0.173 68.703 68.868 0.014 0.000 0.863 75 T HN 0.253 nan 8.240 nan 0.000 0.430 76 R N 0.494 121.011 120.500 0.028 0.000 2.075 76 R HA 0.078 4.231 4.340 -0.312 0.000 0.232 76 R C 2.859 179.191 176.300 0.054 0.000 1.126 76 R CA 1.064 57.188 56.100 0.040 0.000 0.963 76 R CB -0.489 29.836 30.300 0.041 0.000 0.858 76 R HN 0.380 nan 8.270 nan 0.000 0.435 77 A N 1.374 124.227 122.820 0.054 0.000 1.859 77 A HA -0.210 3.922 4.320 -0.312 0.000 0.217 77 A C 2.372 179.980 177.584 0.040 0.000 1.198 77 A CA 2.034 54.105 52.037 0.057 0.000 0.629 77 A CB -0.856 18.174 19.000 0.051 0.000 0.830 77 A HN 0.418 nan 8.150 nan 0.000 0.446 78 A N -0.710 122.129 122.820 0.033 0.000 1.972 78 A HA -0.022 4.111 4.320 -0.312 0.000 0.219 78 A C 2.198 179.796 177.584 0.024 0.000 1.169 78 A CA 1.495 53.548 52.037 0.026 0.000 0.635 78 A CB -0.588 18.426 19.000 0.024 0.000 0.810 78 A HN 0.490 nan 8.150 nan 0.000 0.446 79 L N -0.627 120.612 121.223 0.026 0.000 1.994 79 L HA -0.251 3.902 4.340 -0.312 0.000 0.208 79 L C 2.988 179.872 176.870 0.023 0.000 1.071 79 L CA 2.127 56.982 54.840 0.024 0.000 0.745 79 L CB -0.515 41.560 42.059 0.027 0.000 0.892 79 L HN 0.718 nan 8.230 nan 0.000 0.431 80 M N -2.233 117.385 119.600 0.029 0.000 2.319 80 M HA -0.131 4.162 4.480 -0.312 0.000 0.265 80 M C 2.076 178.377 176.300 0.002 0.000 1.068 80 M CA 1.667 56.980 55.300 0.020 0.000 1.118 80 M CB -0.348 32.273 32.600 0.034 0.000 1.395 80 M HN 0.132 nan 8.290 nan 0.000 0.435 81 M N 0.834 120.438 119.600 0.006 0.000 2.349 81 M HA 0.178 4.471 4.480 -0.312 0.000 0.266 81 M C 1.307 177.609 176.300 0.004 0.000 1.076 81 M CA 1.285 56.584 55.300 -0.001 0.000 1.126 81 M CB -0.043 32.560 32.600 0.005 0.000 1.392 81 M HN 0.726 nan 8.290 nan 0.000 0.440 82 G N 2.166 110.972 108.800 0.009 0.000 2.132 82 G HA2 -0.208 3.565 3.960 -0.312 0.000 0.234 82 G HA3 -0.208 3.565 3.960 -0.312 0.000 0.234 82 G C 0.149 175.057 174.900 0.013 0.000 0.989 82 G CA 0.306 45.412 45.100 0.010 0.000 0.676 82 G HN 0.589 nan 8.290 nan 0.000 0.522 83 I N -2.640 117.939 120.570 0.016 0.000 2.947 83 I HA 0.574 4.557 4.170 -0.312 0.000 0.314 83 I C 0.368 176.496 176.117 0.018 0.000 1.028 83 I CA -1.325 59.986 61.300 0.018 0.000 1.077 83 I CB 1.396 39.410 38.000 0.023 0.000 1.274 83 I HN 0.059 nan 8.210 nan 0.000 0.485 84 N N 2.070 120.780 118.700 0.017 0.000 2.492 84 N HA 0.017 4.570 4.740 -0.312 0.000 0.260 84 N C 0.849 176.369 175.510 0.017 0.000 1.215 84 N CA -0.079 52.981 53.050 0.015 0.000 0.923 84 N CB 1.080 39.575 38.487 0.013 0.000 1.092 84 N HN 0.672 nan 8.380 nan 0.000 0.448 85 R N 2.563 123.073 120.500 0.016 0.000 2.105 85 R HA -0.116 4.037 4.340 -0.312 0.000 0.239 85 R C 1.927 178.237 176.300 0.015 0.000 1.135 85 R CA 1.951 58.061 56.100 0.016 0.000 0.967 85 R CB -0.510 29.799 30.300 0.014 0.000 0.861 85 R HN 0.790 nan 8.270 nan 0.000 0.442 86 G N -0.966 107.841 108.800 0.013 0.000 2.404 86 G HA2 -0.227 3.546 3.960 -0.312 0.000 0.215 86 G HA3 -0.227 3.546 3.960 -0.312 0.000 0.215 86 G C 1.335 176.242 174.900 0.012 0.000 1.174 86 G CA 1.168 46.274 45.100 0.010 0.000 0.780 86 G HN 0.318 nan 8.290 nan 0.000 0.537 87 T N 1.132 115.694 114.554 0.014 0.000 2.684 87 T HA -0.174 3.989 4.350 -0.312 0.000 0.267 87 T C 2.247 176.962 174.700 0.025 0.000 1.036 87 T CA 1.406 63.517 62.100 0.018 0.000 1.148 87 T CB -0.296 68.584 68.868 0.021 0.000 0.863 87 T HN 0.160 nan 8.240 nan 0.000 0.436 88 L N 1.691 122.930 121.223 0.028 0.000 2.012 88 L HA -0.044 4.109 4.340 -0.312 0.000 0.210 88 L C 2.456 179.347 176.870 0.036 0.000 1.073 88 L CA 1.964 56.826 54.840 0.036 0.000 0.748 88 L CB -0.789 41.290 42.059 0.033 0.000 0.891 88 L HN 0.116 nan 8.230 nan 0.000 0.431 89 R N -0.039 120.476 120.500 0.025 0.000 2.096 89 R HA -0.268 3.884 4.340 -0.312 0.000 0.240 89 R C 2.499 178.808 176.300 0.014 0.000 1.139 89 R CA 2.240 58.352 56.100 0.020 0.000 0.952 89 R CB -0.443 29.865 30.300 0.013 0.000 0.854 89 R HN 0.546 nan 8.270 nan 0.000 0.436 90 K N 0.650 121.055 120.400 0.007 0.000 2.032 90 K HA -0.194 3.939 4.320 -0.312 0.000 0.209 90 K C 1.883 178.471 176.600 -0.020 0.000 1.048 90 K CA 1.907 58.189 56.287 -0.009 0.000 0.927 90 K CB -0.024 32.470 32.500 -0.009 0.000 0.712 90 K HN 0.187 nan 8.250 nan 0.000 0.441 91 K N 0.571 120.978 120.400 0.013 0.000 2.057 91 K HA -0.090 4.043 4.320 -0.312 0.000 0.206 91 K C 2.236 178.888 176.600 0.087 0.000 1.050 91 K CA 1.358 57.670 56.287 0.042 0.000 0.935 91 K CB -0.159 32.415 32.500 0.123 0.000 0.715 91 K HN 0.198 nan 8.250 nan 0.000 0.439 92 L N 1.142 122.419 121.223 0.091 0.000 2.079 92 L HA -0.208 3.945 4.340 -0.312 0.000 0.210 92 L C 2.594 179.500 176.870 0.059 0.000 1.081 92 L CA 1.328 56.231 54.840 0.105 0.000 0.752 92 L CB -0.350 41.749 42.059 0.067 0.000 0.896 92 L HN 0.175 nan 8.230 nan 0.000 0.433 93 K N 0.457 120.859 120.400 0.003 0.000 2.148 93 K HA -0.213 3.920 4.320 -0.312 0.000 0.204 93 K C 2.197 178.745 176.600 -0.087 0.000 1.050 93 K CA 1.095 57.366 56.287 -0.027 0.000 0.942 93 K CB 0.060 32.543 32.500 -0.029 0.000 0.724 93 K HN 0.123 nan 8.250 nan 0.000 0.446 94 K N -0.247 120.039 120.400 -0.190 0.000 2.152 94 K HA -0.174 3.959 4.320 -0.312 0.000 0.206 94 K C 0.728 177.035 176.600 -0.489 0.000 1.048 94 K CA 1.494 57.534 56.287 -0.412 0.000 0.933 94 K CB 0.037 32.135 32.500 -0.670 0.000 0.721 94 K HN 0.167 nan 8.250 nan 0.000 0.447 95 Y N -0.575 119.724 120.300 -0.001 0.000 2.507 95 Y HA 0.290 4.842 4.550 0.004 0.000 0.254 95 Y C 0.833 176.731 175.900 -0.003 0.000 1.171 95 Y CA -0.091 58.007 58.100 -0.004 0.000 1.238 95 Y CB 0.909 39.366 38.460 -0.006 0.000 1.148 95 Y HN 0.196 nan 8.280 nan 0.000 0.525 96 G N 1.385 110.233 108.800 0.081 0.000 2.295 96 G HA2 -0.319 3.454 3.960 -0.312 0.000 0.287 96 G HA3 -0.319 3.454 3.960 -0.312 0.000 0.287 96 G C 0.198 175.136 174.900 0.063 0.000 1.055 96 G CA 0.282 45.414 45.100 0.054 0.000 0.922 96 G HN 0.395 nan 8.290 nan 0.000 0.503 97 M N 0.666 120.311 119.600 0.075 0.000 3.252 97 M HA 0.281 4.574 4.480 -0.312 0.000 0.252 97 M C 0.463 176.789 176.300 0.043 0.000 1.162 97 M CA -0.141 55.197 55.300 0.062 0.000 1.063 97 M CB -0.123 32.526 32.600 0.081 0.000 1.238 97 M HN 0.587 nan 8.290 nan 0.000 0.564 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.553 4.740 -0.312 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 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