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 1xe0_1_G DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDXNEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.567 174.600 -0.056 0.000 1.055 15 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 15 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 16 Q N -0.190 119.564 119.800 -0.077 0.000 2.421 16 Q HA 0.681 5.021 4.340 -0.000 0.000 0.280 16 Q C -1.614 174.217 176.000 -0.282 0.000 1.085 16 Q CA -0.965 54.704 55.803 -0.223 0.000 0.807 16 Q CB 2.195 30.800 28.738 -0.222 0.000 1.405 16 Q HN 0.661 nan 8.270 nan 0.000 0.419 17 N N 1.206 119.581 118.700 -0.541 0.000 2.519 17 N HA 0.441 5.180 4.740 -0.000 0.000 0.286 17 N C -2.056 173.134 175.510 -0.534 0.000 1.079 17 N CA -0.168 52.680 53.050 -0.337 0.000 0.878 17 N CB 0.720 39.113 38.487 -0.157 0.000 1.375 17 N HN 0.356 nan 8.380 nan 0.000 0.514 18 F N 1.601 121.602 119.950 0.085 0.000 2.538 18 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 18 F C 0.629 176.514 175.800 0.142 0.000 1.066 18 F CA -1.033 57.020 58.000 0.087 0.000 0.946 18 F CB 1.295 40.328 39.000 0.055 0.000 1.199 18 F HN 0.080 nan 8.300 nan 0.000 0.473 19 L N 2.181 123.591 121.223 0.312 0.000 2.485 19 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 19 L C -0.689 176.368 176.870 0.313 0.000 1.207 19 L CA 0.284 55.266 54.840 0.236 0.000 0.855 19 L CB 0.340 42.482 42.059 0.138 0.000 1.114 19 L HN 0.516 nan 8.230 nan 0.000 0.485 20 F N 1.873 121.893 119.950 0.118 0.000 2.540 20 F HA 0.779 5.305 4.527 -0.001 0.000 0.317 20 F C -0.043 175.756 175.800 -0.001 0.000 1.104 20 F CA -0.445 57.602 58.000 0.079 0.000 0.913 20 F CB 2.008 41.046 39.000 0.064 0.000 1.170 20 F HN 0.357 nan 8.300 nan 0.000 0.450 21 G N 2.307 110.294 108.800 -1.355 0.000 2.698 21 G HA2 0.622 4.582 3.960 -0.000 0.000 0.293 21 G HA3 0.622 4.582 3.960 -0.000 0.000 0.293 21 G C -1.929 172.235 174.900 -1.227 0.000 1.437 21 G CA -0.438 44.006 45.100 -1.094 0.000 0.852 21 G HN 1.385 nan 8.290 nan 0.000 0.499 22 C N -0.622 118.232 119.300 -0.744 0.000 3.285 22 C HA 0.887 5.347 4.460 -0.000 0.000 0.325 22 C C -0.941 173.913 174.990 -0.226 0.000 1.304 22 C CA -1.024 57.692 59.018 -0.504 0.000 1.319 22 C CB 1.393 28.722 27.740 -0.685 0.000 1.640 22 C HN 1.017 nan 8.230 nan 0.000 0.477 23 E N 1.074 121.166 120.200 -0.180 0.000 2.187 23 E HA 0.731 5.080 4.350 -0.000 0.000 0.268 23 E C -1.581 174.892 176.600 -0.213 0.000 0.896 23 E CA -0.563 55.635 56.400 -0.338 0.000 0.766 23 E CB 1.351 30.896 29.700 -0.258 0.000 1.142 23 E HN 0.747 nan 8.360 nan 0.000 0.408 24 L N 5.174 126.244 121.223 -0.254 0.000 2.341 24 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 24 L C -0.135 176.655 176.870 -0.133 0.000 1.005 24 L CA -0.615 54.159 54.840 -0.110 0.000 0.818 24 L CB 1.389 43.416 42.059 -0.053 0.000 1.259 24 L HN 0.598 nan 8.230 nan 0.000 0.418 25 K N 1.340 121.699 120.400 -0.068 0.000 2.428 25 K HA 0.681 5.001 4.320 -0.000 0.000 0.279 25 K C 0.270 176.863 176.600 -0.011 0.000 1.041 25 K CA -0.477 55.782 56.287 -0.047 0.000 0.887 25 K CB 1.310 33.773 32.500 -0.062 0.000 1.535 25 K HN 0.279 nan 8.250 nan 0.000 0.417 26 A N 0.716 123.537 122.820 0.001 0.000 1.933 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 26 A C 1.587 179.173 177.584 0.003 0.000 1.175 26 A CA 2.098 54.139 52.037 0.006 0.000 0.628 26 A CB -0.917 18.089 19.000 0.010 0.000 0.814 26 A HN 0.854 nan 8.150 nan 0.000 0.444 27 D N -1.615 118.785 120.400 0.002 0.000 2.349 27 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 27 D C 0.659 176.960 176.300 0.002 0.000 1.016 27 D CA 0.465 54.466 54.000 0.002 0.000 0.870 27 D CB 0.010 40.812 40.800 0.003 0.000 0.917 27 D HN 0.369 nan 8.370 nan 0.000 0.524 28 K N 0.847 121.248 120.400 0.002 0.000 2.895 28 K HA 0.184 4.503 4.320 -0.000 0.000 0.191 28 K C 0.250 176.856 176.600 0.010 0.000 1.117 28 K CA -0.358 55.933 56.287 0.007 0.000 0.988 28 K CB 0.822 33.330 32.500 0.013 0.000 1.181 28 K HN -0.238 nan 8.250 nan 0.000 0.598 29 K N 0.628 121.035 120.400 0.011 0.000 2.366 29 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 29 K C -0.214 176.404 176.600 0.029 0.000 1.044 29 K CA 0.840 57.136 56.287 0.014 0.000 0.973 29 K CB 0.334 32.840 32.500 0.011 0.000 0.767 29 K HN 0.444 nan 8.250 nan 0.000 0.475 30 E N -0.497 119.725 120.200 0.037 0.000 2.312 30 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 30 E C -1.719 174.936 176.600 0.091 0.000 0.894 30 E CA -0.942 55.490 56.400 0.053 0.000 0.773 30 E CB 1.968 31.676 29.700 0.014 0.000 1.241 30 E HN -0.054 nan 8.360 nan 0.000 0.432 31 Y N 0.904 121.231 120.300 0.045 0.000 2.346 31 Y HA 0.300 4.849 4.550 -0.000 0.000 0.332 31 Y C -0.991 174.971 175.900 0.104 0.000 0.985 31 Y CA -0.600 57.551 58.100 0.085 0.000 1.112 31 Y CB 1.828 40.366 38.460 0.130 0.000 1.170 31 Y HN 0.439 nan 8.280 nan 0.000 0.447 32 S N 7.361 122.687 115.700 -0.623 0.000 2.420 32 S HA 0.345 4.815 4.470 -0.000 0.000 0.313 32 S C -1.153 173.260 174.600 -0.311 0.000 1.079 32 S CA -0.444 57.562 58.200 -0.323 0.000 1.104 32 S CB -0.247 62.812 63.200 -0.236 0.000 0.969 32 S HN 0.554 nan 8.310 nan 0.000 0.471 33 F N 7.748 127.630 119.950 -0.112 0.000 2.404 33 F HA 0.453 4.980 4.527 -0.001 0.000 0.359 33 F C 0.308 176.064 175.800 -0.073 0.000 1.134 33 F CA -0.388 57.608 58.000 -0.006 0.000 1.160 33 F CB 0.319 39.318 39.000 -0.002 0.000 1.186 33 F HN 0.569 nan 8.300 nan 0.000 0.526 34 K N 5.216 125.324 120.400 -0.487 0.000 2.435 34 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 34 K C -1.990 174.253 176.600 -0.594 0.000 0.954 34 K CA -0.757 55.269 56.287 -0.434 0.000 0.820 34 K CB 2.151 34.516 32.500 -0.225 0.000 1.292 34 K HN 0.392 nan 8.250 nan 0.000 0.436 35 V N 0.842 120.478 119.914 -0.462 0.000 3.182 35 V HA 0.434 4.553 4.120 -0.000 0.000 0.311 35 V C -0.262 175.674 176.094 -0.262 0.000 1.221 35 V CA -0.608 61.415 62.300 -0.461 0.000 1.060 35 V CB 1.965 33.499 31.823 -0.481 0.000 1.164 35 V HN 1.018 nan 8.190 nan 0.000 0.466 36 E N -0.621 119.441 120.200 -0.230 0.000 2.417 36 E HA 0.342 4.692 4.350 -0.000 0.000 0.200 36 E C -0.292 176.303 176.600 -0.008 0.000 0.791 36 E CA -0.616 55.726 56.400 -0.097 0.000 0.911 36 E CB 0.621 30.270 29.700 -0.086 0.000 1.936 36 E HN 0.546 nan 8.360 nan 0.000 0.395 37 D N 0.340 120.746 120.400 0.010 0.000 2.194 37 D HA 0.004 4.644 4.640 -0.000 0.000 0.204 37 D C -0.018 176.326 176.300 0.072 0.000 0.964 37 D CA 1.034 55.057 54.000 0.040 0.000 0.846 37 D CB -0.034 40.778 40.800 0.019 0.000 0.962 37 D HN 0.176 nan 8.370 nan 0.000 0.490 41 E N 0.410 120.625 120.200 0.024 0.000 2.283 41 E HA 0.301 4.650 4.350 -0.000 0.000 0.278 41 E C -0.644 175.947 176.600 -0.014 0.000 1.027 41 E CA -0.197 56.243 56.400 0.067 0.000 0.843 41 E CB 0.841 30.574 29.700 0.054 0.000 1.062 41 E HN 0.262 nan 8.360 nan 0.000 0.401 42 H N 1.828 120.982 119.070 0.139 0.000 2.573 42 H HA 0.390 4.945 4.556 -0.000 0.000 0.351 42 H C -0.700 174.724 175.328 0.160 0.000 1.163 42 H CA -0.684 55.489 56.048 0.208 0.000 1.205 42 H CB 2.120 32.027 29.762 0.242 0.000 1.605 42 H HN 0.453 nan 8.280 nan 0.000 0.525 43 Q N 1.803 121.743 119.800 0.234 0.000 2.352 43 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 43 Q C -2.060 173.862 176.000 -0.130 0.000 1.006 43 Q CA -0.750 55.090 55.803 0.062 0.000 0.880 43 Q CB 2.099 30.870 28.738 0.056 0.000 1.392 43 Q HN 0.376 nan 8.270 nan 0.000 0.401 44 L N 1.869 122.833 121.223 -0.431 0.000 2.325 44 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 44 L C -0.780 175.905 176.870 -0.310 0.000 1.054 44 L CA 0.287 54.746 54.840 -0.635 0.000 0.804 44 L CB 1.960 43.319 42.059 -1.166 0.000 1.200 44 L HN 0.616 nan 8.230 nan 0.000 0.436 45 S N 4.785 120.368 115.700 -0.195 0.000 2.669 45 S HA 0.583 5.053 4.470 -0.000 0.000 0.315 45 S C -0.779 173.793 174.600 -0.046 0.000 1.106 45 S CA -0.714 57.447 58.200 -0.065 0.000 1.107 45 S CB 0.123 63.323 63.200 0.001 0.000 0.990 45 S HN 0.476 nan 8.310 nan 0.000 0.471 46 L N 5.801 127.002 121.223 -0.035 0.000 2.305 46 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 46 L C 1.468 178.382 176.870 0.073 0.000 1.085 46 L CA -0.720 54.123 54.840 0.004 0.000 0.813 46 L CB 0.681 42.708 42.059 -0.053 0.000 1.157 46 L HN 0.612 nan 8.230 nan 0.000 0.436 47 R N 1.156 121.704 120.500 0.080 0.000 2.107 47 R HA 0.210 4.550 4.340 -0.000 0.000 0.195 47 R C 0.400 176.741 176.300 0.068 0.000 1.214 47 R CA 0.824 56.968 56.100 0.073 0.000 1.129 47 R CB 0.395 30.734 30.300 0.065 0.000 1.045 47 R HN 0.774 nan 8.270 nan 0.000 0.489 48 T N -1.147 113.446 114.554 0.064 0.000 2.906 48 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 48 T C -0.414 174.321 174.700 0.059 0.000 1.061 48 T CA -0.725 61.407 62.100 0.054 0.000 1.000 48 T CB 2.484 71.374 68.868 0.038 0.000 1.103 48 T HN -0.153 nan 8.240 nan 0.000 0.486 49 V N 2.567 122.514 119.914 0.055 0.000 2.495 49 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 49 V C -0.065 176.059 176.094 0.051 0.000 1.031 49 V CA -0.653 61.680 62.300 0.055 0.000 0.871 49 V CB 1.410 33.261 31.823 0.047 0.000 0.988 49 V HN 1.300 nan 8.190 nan 0.000 0.432 50 S N 4.647 120.390 115.700 0.073 0.000 2.564 50 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 50 S C -1.164 173.489 174.600 0.090 0.000 1.124 50 S CA -0.905 57.332 58.200 0.062 0.000 0.869 50 S CB 1.654 64.882 63.200 0.046 0.000 1.105 50 S HN 0.462 nan 8.310 nan 0.000 0.472 51 L N 2.148 123.386 121.223 0.024 0.000 2.312 51 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 51 L C 1.211 178.121 176.870 0.067 0.000 1.070 51 L CA -0.682 54.144 54.840 -0.023 0.000 0.805 51 L CB 1.051 43.027 42.059 -0.138 0.000 1.174 51 L HN 1.040 nan 8.230 nan 0.000 0.434 52 G N 1.037 109.934 108.800 0.162 0.000 2.634 52 G HA2 0.323 4.283 3.960 -0.000 0.000 0.255 52 G HA3 0.323 4.283 3.960 -0.000 0.000 0.255 52 G C 0.864 175.801 174.900 0.063 0.000 1.205 52 G CA 0.177 45.395 45.100 0.196 0.000 0.884 52 G HN 0.841 nan 8.290 nan 0.000 0.549 53 A N -0.223 122.621 122.820 0.040 0.000 2.014 53 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 53 A C 2.412 180.011 177.584 0.026 0.000 1.163 53 A CA 2.027 54.074 52.037 0.016 0.000 0.652 53 A CB -0.344 18.655 19.000 -0.000 0.000 0.808 53 A HN 1.075 nan 8.150 nan 0.000 0.449 54 S N -0.517 115.206 115.700 0.040 0.000 2.575 54 S HA 0.521 4.991 4.470 -0.000 0.000 0.215 54 S C 0.892 175.521 174.600 0.049 0.000 0.966 54 S CA 0.212 58.436 58.200 0.041 0.000 0.911 54 S CB -0.514 62.712 63.200 0.043 0.000 0.780 54 S HN 0.798 nan 8.310 nan 0.000 0.514 55 A N 2.250 125.096 122.820 0.043 0.000 2.546 55 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 55 A C 0.459 178.113 177.584 0.116 0.000 1.063 55 A CA -0.229 51.847 52.037 0.066 0.000 0.757 55 A CB -0.122 18.832 19.000 -0.076 0.000 0.991 55 A HN 0.540 nan 8.150 nan 0.000 0.503 56 K N 1.469 121.966 120.400 0.163 0.000 2.527 56 K HA -0.059 4.260 4.320 -0.000 0.000 0.278 56 K C -0.338 176.358 176.600 0.160 0.000 0.981 56 K CA 0.135 56.498 56.287 0.127 0.000 1.009 56 K CB 0.326 32.875 32.500 0.081 0.000 0.895 56 K HN 0.691 nan 8.250 nan 0.000 0.493 57 D N 4.348 124.803 120.400 0.092 0.000 2.508 57 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 57 D C -0.859 175.482 176.300 0.067 0.000 1.171 57 D CA 0.093 54.143 54.000 0.082 0.000 1.006 57 D CB -0.117 40.713 40.800 0.050 0.000 1.073 57 D HN 0.554 nan 8.370 nan 0.000 0.513 58 E N 1.005 121.259 120.200 0.090 0.000 2.445 58 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 58 E C -1.176 175.439 176.600 0.025 0.000 1.018 58 E CA -1.142 55.267 56.400 0.015 0.000 0.816 58 E CB 0.716 30.379 29.700 -0.061 0.000 1.356 58 E HN 0.082 nan 8.360 nan 0.000 0.462 59 L N 1.871 123.082 121.223 -0.019 0.000 2.416 59 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 59 L C -0.705 176.099 176.870 -0.110 0.000 1.161 59 L CA 0.272 55.119 54.840 0.012 0.000 0.845 59 L CB 0.297 42.359 42.059 0.005 0.000 1.119 59 L HN 0.484 nan 8.230 nan 0.000 0.464 60 H N 4.348 123.426 119.070 0.013 0.000 2.489 60 H HA 0.452 5.008 4.556 -0.000 0.000 0.343 60 H C -1.042 174.293 175.328 0.012 0.000 1.086 60 H CA -0.762 55.292 56.048 0.010 0.000 1.198 60 H CB 1.877 31.646 29.762 0.011 0.000 1.490 60 H HN 0.339 nan 8.280 nan 0.000 0.504 61 V N 4.361 124.330 119.914 0.092 0.000 2.417 61 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 61 V C 0.020 176.152 176.094 0.062 0.000 1.024 61 V CA -0.739 61.600 62.300 0.066 0.000 0.861 61 V CB 1.895 33.738 31.823 0.034 0.000 0.985 61 V HN 0.434 nan 8.190 nan 0.000 0.436 62 V N 5.458 125.405 119.914 0.055 0.000 2.448 62 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 62 V C -0.022 176.088 176.094 0.026 0.000 1.025 62 V CA -0.522 61.801 62.300 0.040 0.000 0.859 62 V CB 1.682 33.526 31.823 0.035 0.000 0.988 62 V HN 1.062 nan 8.190 nan 0.000 0.431 63 E N 4.225 124.436 120.200 0.018 0.000 2.320 63 E HA 0.905 5.254 4.350 -0.000 0.000 0.264 63 E C -0.831 175.763 176.600 -0.009 0.000 0.923 63 E CA -1.099 55.306 56.400 0.008 0.000 0.796 63 E CB 2.525 32.234 29.700 0.015 0.000 1.262 63 E HN 0.665 nan 8.360 nan 0.000 0.428 64 A N 1.117 123.919 122.820 -0.029 0.000 2.365 64 A HA 0.488 4.807 4.320 -0.000 0.000 0.318 64 A C -1.049 176.523 177.584 -0.021 0.000 1.091 64 A CA -0.690 51.317 52.037 -0.049 0.000 0.763 64 A CB 1.511 20.427 19.000 -0.138 0.000 1.248 64 A HN 0.729 nan 8.150 nan 0.000 0.442 65 E N 1.623 121.817 120.200 -0.011 0.000 2.218 65 E HA 0.603 4.953 4.350 -0.000 0.000 0.263 65 E C -0.058 176.544 176.600 0.003 0.000 0.879 65 E CA -0.314 56.087 56.400 0.002 0.000 0.762 65 E CB 1.525 31.228 29.700 0.005 0.000 1.166 65 E HN 1.067 nan 8.360 nan 0.000 0.415 66 G N 3.189 111.995 108.800 0.010 0.000 2.634 66 G HA2 0.349 4.309 3.960 -0.000 0.000 0.309 66 G HA3 0.349 4.309 3.960 -0.000 0.000 0.309 66 G C -1.385 173.529 174.900 0.024 0.000 1.299 66 G CA -0.742 44.367 45.100 0.016 0.000 0.798 66 G HN 0.380 nan 8.290 nan 0.000 0.490 67 I N 2.134 122.721 120.570 0.028 0.000 2.385 67 I HA 0.329 4.498 4.170 -0.000 0.000 0.294 67 I C 0.181 176.327 176.117 0.048 0.000 0.988 67 I CA -1.155 60.163 61.300 0.030 0.000 1.265 67 I CB 0.944 38.955 38.000 0.018 0.000 1.388 67 I HN 0.718 nan 8.210 nan 0.000 0.480 68 N N 4.910 123.642 118.700 0.055 0.000 2.566 68 N HA 0.045 4.784 4.740 -0.000 0.000 0.299 68 N C 0.833 176.411 175.510 0.112 0.000 1.277 68 N CA -0.340 52.765 53.050 0.091 0.000 0.965 68 N CB 0.088 38.629 38.487 0.091 0.000 1.142 68 N HN 0.575 nan 8.380 nan 0.000 0.596 69 Y N -0.382 119.931 120.300 0.021 0.000 2.333 69 Y HA -0.069 4.480 4.550 -0.000 0.000 0.290 69 Y C 0.953 176.861 175.900 0.014 0.000 1.144 69 Y CA 1.715 59.826 58.100 0.018 0.000 1.228 69 Y CB 0.141 38.611 38.460 0.016 0.000 0.985 69 Y HN 0.682 nan 8.280 nan 0.000 0.542 70 E N -0.459 119.733 120.200 -0.012 0.000 2.465 70 E HA 0.208 4.558 4.350 -0.000 0.000 0.191 70 E C 1.233 177.792 176.600 -0.069 0.000 1.053 70 E CA 0.454 56.802 56.400 -0.087 0.000 0.869 70 E CB 0.267 29.983 29.700 0.026 0.000 0.977 70 E HN 0.527 nan 8.360 nan 0.000 0.483 71 G N 1.859 110.629 108.800 -0.050 0.000 2.147 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 71 G C -0.095 174.799 174.900 -0.011 0.000 1.005 71 G CA -0.117 44.963 45.100 -0.034 0.000 0.713 71 G HN 0.078 nan 8.290 nan 0.000 0.515 72 K N 0.471 120.875 120.400 0.006 0.000 2.138 72 K HA 0.494 4.813 4.320 -0.000 0.000 0.263 72 K C 0.055 176.665 176.600 0.017 0.000 0.965 72 K CA -0.533 55.761 56.287 0.011 0.000 0.868 72 K CB 1.453 33.965 32.500 0.019 0.000 1.083 72 K HN 0.081 nan 8.250 nan 0.000 0.443 73 T N 3.837 118.398 114.554 0.012 0.000 2.779 73 T HA 0.300 4.649 4.350 -0.000 0.000 0.296 73 T C 0.465 175.175 174.700 0.017 0.000 0.938 73 T CA -0.216 61.892 62.100 0.013 0.000 1.119 73 T CB -0.279 68.593 68.868 0.007 0.000 0.891 73 T HN 0.480 nan 8.240 nan 0.000 0.526 74 I N -0.048 120.535 120.570 0.023 0.000 2.934 74 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 74 I C -0.844 175.287 176.117 0.022 0.000 1.110 74 I CA -1.404 59.911 61.300 0.025 0.000 1.019 74 I CB 2.312 40.333 38.000 0.035 0.000 1.227 74 I HN 0.225 nan 8.210 nan 0.000 0.434 75 K N 4.787 125.200 120.400 0.022 0.000 2.323 75 K HA 0.650 4.969 4.320 -0.000 0.000 0.259 75 K C -0.993 175.623 176.600 0.027 0.000 0.947 75 K CA -0.603 55.695 56.287 0.019 0.000 0.819 75 K CB 2.420 34.930 32.500 0.016 0.000 1.109 75 K HN 0.702 nan 8.250 nan 0.000 0.429 76 I N -0.923 119.664 120.570 0.028 0.000 2.530 76 I HA 0.650 4.820 4.170 -0.000 0.000 0.297 76 I C -0.486 175.655 176.117 0.041 0.000 1.011 76 I CA -1.059 60.269 61.300 0.046 0.000 1.107 76 I CB 2.076 40.120 38.000 0.074 0.000 1.285 76 I HN 0.502 nan 8.210 nan 0.000 0.436 77 A N 6.153 129.004 122.820 0.051 0.000 2.354 77 A HA 0.512 4.832 4.320 -0.000 0.000 0.281 77 A C 0.683 178.310 177.584 0.072 0.000 1.174 77 A CA -0.557 51.510 52.037 0.050 0.000 0.828 77 A CB 0.438 19.465 19.000 0.045 0.000 1.099 77 A HN 0.946 nan 8.150 nan 0.000 0.516 78 L N 1.685 122.942 121.223 0.057 0.000 2.145 78 L HA 0.294 4.633 4.340 -0.000 0.000 0.201 78 L C 1.165 178.089 176.870 0.091 0.000 1.075 78 L CA 1.231 56.121 54.840 0.083 0.000 0.773 78 L CB -0.178 41.888 42.059 0.011 0.000 0.936 78 L HN 0.794 nan 8.230 nan 0.000 0.451 79 A N -1.227 121.632 122.820 0.065 0.000 2.589 79 A HA 0.628 4.947 4.320 -0.000 0.000 0.296 79 A C -1.011 176.610 177.584 0.060 0.000 1.062 79 A CA -0.337 51.738 52.037 0.064 0.000 0.686 79 A CB 1.497 20.535 19.000 0.063 0.000 1.282 79 A HN -0.092 nan 8.150 nan 0.000 0.404 80 S N 1.053 116.788 115.700 0.058 0.000 2.449 80 S HA 0.745 5.215 4.470 -0.000 0.000 0.310 80 S C -0.568 174.073 174.600 0.069 0.000 1.096 80 S CA -0.390 57.848 58.200 0.063 0.000 1.095 80 S CB 0.387 63.616 63.200 0.049 0.000 1.007 80 S HN 0.521 nan 8.310 nan 0.000 0.474 81 L N 2.697 123.977 121.223 0.094 0.000 2.354 81 L HA 0.707 5.047 4.340 -0.000 0.000 0.264 81 L C -0.485 176.459 176.870 0.124 0.000 1.008 81 L CA -0.935 53.956 54.840 0.085 0.000 0.819 81 L CB 2.196 44.287 42.059 0.053 0.000 1.339 81 L HN 0.467 nan 8.230 nan 0.000 0.420 82 K N 1.694 122.148 120.400 0.090 0.000 2.535 82 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 82 K C -2.421 174.218 176.600 0.065 0.000 0.942 82 K CA -1.298 55.055 56.287 0.110 0.000 0.798 82 K CB 2.954 35.505 32.500 0.085 0.000 1.267 82 K HN 0.040 nan 8.250 nan 0.000 0.434 83 P HA -0.209 nan 4.420 nan 0.000 0.215 83 P C 0.670 177.987 177.300 0.028 0.000 1.157 83 P CA 1.486 64.606 63.100 0.033 0.000 0.874 83 P CB 0.210 31.934 31.700 0.040 0.000 0.790 84 S N -2.768 112.953 115.700 0.034 0.000 2.593 84 S HA 0.085 4.554 4.470 -0.000 0.000 0.217 84 S C 1.409 176.023 174.600 0.023 0.000 0.966 84 S CA 0.267 58.482 58.200 0.026 0.000 0.914 84 S CB -0.629 62.586 63.200 0.025 0.000 0.776 84 S HN -0.045 nan 8.310 nan 0.000 0.523 85 V N -0.129 119.801 119.914 0.027 0.000 3.103 85 V HA 0.394 4.513 4.120 -0.000 0.000 0.229 85 V C 0.273 176.380 176.094 0.023 0.000 1.304 85 V CA 0.192 62.506 62.300 0.024 0.000 1.298 85 V CB 0.497 32.337 31.823 0.028 0.000 1.093 85 V HN 0.508 nan 8.190 nan 0.000 0.489 86 Q N 0.482 120.298 119.800 0.026 0.000 3.660 86 Q HA 0.224 4.564 4.340 -0.000 0.000 0.194 86 Q C -2.433 173.581 176.000 0.023 0.000 0.872 86 Q CA -1.013 54.804 55.803 0.024 0.000 0.756 86 Q CB 2.299 31.054 28.738 0.028 0.000 1.443 86 Q HN 0.266 nan 8.270 nan 0.000 0.460 87 P HA 0.020 nan 4.420 nan 0.000 0.231 87 P C -0.072 177.232 177.300 0.007 0.000 1.168 87 P CA 0.509 63.612 63.100 0.006 0.000 0.779 87 P CB 0.572 32.272 31.700 0.001 0.000 0.844 88 T N 0.194 114.755 114.554 0.012 0.000 2.861 88 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 88 T C -0.727 173.987 174.700 0.024 0.000 1.003 88 T CA -0.437 61.674 62.100 0.017 0.000 0.977 88 T CB 2.365 71.240 68.868 0.011 0.000 0.996 88 T HN -0.365 nan 8.240 nan 0.000 0.448 89 V N 2.482 122.415 119.914 0.032 0.000 2.448 89 V HA 0.567 4.686 4.120 -0.000 0.000 0.295 89 V C 0.152 176.271 176.094 0.043 0.000 1.025 89 V CA -0.753 61.569 62.300 0.038 0.000 0.859 89 V CB 1.867 33.718 31.823 0.047 0.000 0.988 89 V HN 0.925 nan 8.190 nan 0.000 0.431 90 S N 4.662 120.385 115.700 0.039 0.000 2.452 90 S HA 0.464 4.934 4.470 -0.000 0.000 0.284 90 S C 0.766 175.400 174.600 0.056 0.000 1.171 90 S CA -0.602 57.624 58.200 0.043 0.000 1.064 90 S CB 0.536 63.754 63.200 0.031 0.000 0.967 90 S HN 0.605 nan 8.310 nan 0.000 0.484 91 L N 4.569 125.839 121.223 0.079 0.000 2.509 91 L HA 0.298 4.638 4.340 -0.000 0.000 0.222 91 L C 1.925 178.848 176.870 0.088 0.000 1.123 91 L CA 0.314 55.222 54.840 0.114 0.000 0.856 91 L CB -0.625 41.550 42.059 0.194 0.000 0.985 91 L HN 0.968 nan 8.230 nan 0.000 0.456 92 G N 0.371 109.208 108.800 0.061 0.000 2.153 92 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 92 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 92 G C 0.749 175.674 174.900 0.042 0.000 0.994 92 G CA 0.215 45.338 45.100 0.037 0.000 0.698 92 G HN 0.818 nan 8.290 nan 0.000 0.521 93 G N -1.136 107.708 108.800 0.072 0.000 2.638 93 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.269 93 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.269 93 G C -0.010 174.960 174.900 0.116 0.000 1.141 93 G CA 0.176 45.321 45.100 0.074 0.000 1.081 93 G HN 1.653 nan 8.290 nan 0.000 0.527 94 F N 1.541 121.475 119.950 -0.028 0.000 2.434 94 F HA 0.403 4.929 4.527 -0.000 0.000 0.358 94 F C 0.745 176.508 175.800 -0.061 0.000 1.136 94 F CA -0.796 57.183 58.000 -0.036 0.000 1.157 94 F CB 0.396 39.379 39.000 -0.030 0.000 1.167 94 F HN 0.314 nan 8.300 nan 0.000 0.539 95 E N 6.966 127.350 120.200 0.307 0.000 2.259 95 E HA 0.399 4.749 4.350 -0.000 0.000 0.281 95 E C -0.696 175.997 176.600 0.156 0.000 1.027 95 E CA -0.368 56.115 56.400 0.140 0.000 0.838 95 E CB 2.073 31.817 29.700 0.074 0.000 1.066 95 E HN 0.584 nan 8.360 nan 0.000 0.401 96 I N 1.936 122.496 120.570 -0.017 0.000 2.569 96 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 96 I C 0.014 176.100 176.117 -0.051 0.000 1.088 96 I CA -0.822 60.448 61.300 -0.050 0.000 1.047 96 I CB 2.266 40.148 38.000 -0.198 0.000 1.237 96 I HN 0.463 nan 8.210 nan 0.000 0.421 97 T N 3.484 118.052 114.554 0.024 0.000 2.869 97 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 97 T C -2.380 172.384 174.700 0.108 0.000 0.987 97 T CA -1.563 60.580 62.100 0.073 0.000 1.109 97 T CB 0.832 69.745 68.868 0.074 0.000 0.932 97 T HN 0.235 nan 8.240 nan 0.000 0.518 98 P HA 0.327 nan 4.420 nan 0.000 0.272 98 P C -2.417 174.929 177.300 0.078 0.000 1.230 98 P CA -1.345 61.870 63.100 0.191 0.000 0.788 98 P CB -0.498 31.287 31.700 0.142 0.000 0.949 99 P HA 0.339 nan 4.420 nan 0.000 0.281 99 P C -1.110 176.236 177.300 0.077 0.000 1.249 99 P CA -0.407 62.722 63.100 0.049 0.000 0.810 99 P CB 1.233 32.927 31.700 -0.010 0.000 1.008 100 V N 2.594 122.578 119.914 0.117 0.000 3.012 100 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 100 V C -1.229 174.912 176.094 0.077 0.000 1.166 100 V CA -0.949 61.392 62.300 0.067 0.000 0.974 100 V CB 2.031 33.862 31.823 0.014 0.000 1.040 100 V HN 0.391 nan 8.190 nan 0.000 0.428 101 I N 6.162 126.756 120.570 0.040 0.000 2.404 101 I HA 0.486 4.655 4.170 -0.000 0.000 0.293 101 I C -0.595 175.555 176.117 0.055 0.000 0.992 101 I CA -0.560 60.769 61.300 0.047 0.000 1.149 101 I CB 1.756 39.765 38.000 0.015 0.000 1.315 101 I HN 0.429 nan 8.210 nan 0.000 0.446 102 L N 6.530 127.820 121.223 0.111 0.000 2.307 102 L HA 0.641 4.980 4.340 -0.000 0.000 0.284 102 L C -0.172 176.751 176.870 0.088 0.000 1.023 102 L CA -0.598 54.297 54.840 0.092 0.000 0.810 102 L CB 1.483 43.628 42.059 0.144 0.000 1.231 102 L HN 0.572 nan 8.230 nan 0.000 0.423 103 R N 2.773 123.303 120.500 0.050 0.000 2.574 103 R HA 0.433 4.773 4.340 -0.000 0.000 0.288 103 R C -1.416 174.904 176.300 0.033 0.000 1.004 103 R CA -0.928 55.196 56.100 0.040 0.000 0.895 103 R CB 1.868 32.183 30.300 0.026 0.000 1.191 103 R HN 0.495 nan 8.270 nan 0.000 0.444 104 L N 5.202 126.444 121.223 0.031 0.000 2.454 104 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 104 L C 1.064 177.950 176.870 0.026 0.000 1.139 104 L CA 0.663 55.523 54.840 0.034 0.000 0.911 104 L CB 0.481 42.560 42.059 0.034 0.000 1.262 104 L HN 0.781 nan 8.230 nan 0.000 0.453 105 K N 2.112 122.526 120.400 0.024 0.000 2.062 105 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 105 K C 0.165 176.765 176.600 0.000 0.000 1.051 105 K CA 1.080 57.374 56.287 0.013 0.000 0.941 105 K CB 0.250 32.759 32.500 0.014 0.000 0.719 105 K HN 0.788 nan 8.250 nan 0.000 0.440 106 S N -1.995 113.702 115.700 -0.006 0.000 2.587 106 S HA 0.596 5.065 4.470 -0.000 0.000 0.269 106 S C -0.584 173.948 174.600 -0.112 0.000 1.154 106 S CA -0.399 57.773 58.200 -0.047 0.000 0.824 106 S CB 1.620 64.790 63.200 -0.050 0.000 1.118 106 S HN 0.529 nan 8.310 nan 0.000 0.462 107 G N 0.793 109.463 108.800 -0.218 0.000 2.650 107 G HA2 0.173 4.132 3.960 -0.000 0.000 0.686 107 G HA3 0.173 4.132 3.960 -0.000 0.000 0.686 107 G C 0.538 175.309 174.900 -0.214 0.000 1.205 107 G CA 0.384 45.160 45.100 -0.539 0.000 0.781 107 G HN 2.112 nan 8.290 nan 0.000 0.648 108 S N 0.737 116.362 115.700 -0.124 0.000 2.382 108 S HA 0.353 4.823 4.470 -0.000 0.000 0.228 108 S C 2.356 177.062 174.600 0.176 0.000 1.027 108 S CA 1.625 59.873 58.200 0.080 0.000 0.991 108 S CB -0.592 62.669 63.200 0.101 0.000 0.823 108 S HN 2.926 nan 8.310 nan 0.000 0.469 109 G N 1.804 110.858 108.800 0.422 0.000 2.752 109 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.234 109 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.234 109 G C -2.940 171.993 174.900 0.056 0.000 1.367 109 G CA -0.401 44.784 45.100 0.141 0.000 0.879 109 G HN 0.585 nan 8.290 nan 0.000 0.563 110 P HA 0.540 nan 4.420 nan 0.000 0.274 110 P C -0.387 176.773 177.300 -0.234 0.000 1.231 110 P CA -0.282 62.726 63.100 -0.154 0.000 0.790 110 P CB 1.496 33.086 31.700 -0.184 0.000 0.951 111 V N 2.558 122.256 119.914 -0.360 0.000 2.735 111 V HA 0.382 4.502 4.120 -0.000 0.000 0.310 111 V C -0.698 175.092 176.094 -0.508 0.000 1.061 111 V CA -0.505 61.624 62.300 -0.285 0.000 0.913 111 V CB 1.554 33.296 31.823 -0.136 0.000 1.005 111 V HN 0.405 nan 8.190 nan 0.000 0.428 112 Y N 1.929 122.196 120.300 -0.055 0.000 2.429 112 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 112 Y C -0.063 175.806 175.900 -0.052 0.000 1.004 112 Y CA -0.965 57.096 58.100 -0.065 0.000 1.075 112 Y CB 2.107 40.523 38.460 -0.074 0.000 1.214 112 Y HN 0.341 nan 8.280 nan 0.000 0.455 113 V N 2.345 122.287 119.914 0.047 0.000 2.604 113 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 113 V C -0.459 175.637 176.094 0.003 0.000 1.043 113 V CA -0.838 61.493 62.300 0.051 0.000 0.888 113 V CB 1.739 33.611 31.823 0.083 0.000 0.995 113 V HN 0.850 nan 8.190 nan 0.000 0.429 114 S N 2.364 118.097 115.700 0.056 0.000 2.599 114 S HA 1.034 5.504 4.470 -0.000 0.000 0.294 114 S C -0.217 174.486 174.600 0.171 0.000 1.094 114 S CA 0.026 58.257 58.200 0.051 0.000 0.931 114 S CB 2.358 65.572 63.200 0.025 0.000 1.093 114 S HN 1.637 nan 8.310 nan 0.000 0.488 115 G N 0.474 109.410 108.800 0.227 0.000 2.348 115 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 115 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 115 G C -2.319 172.728 174.900 0.245 0.000 1.258 115 G CA -0.821 44.417 45.100 0.230 0.000 0.868 115 G HN 0.780 nan 8.290 nan 0.000 0.488 116 Q N -0.355 119.554 119.800 0.181 0.000 2.365 116 Q HA 0.503 4.842 4.340 -0.000 0.000 0.269 116 Q C -1.364 174.757 176.000 0.201 0.000 1.061 116 Q CA -0.979 54.943 55.803 0.197 0.000 0.816 116 Q CB 2.707 31.515 28.738 0.117 0.000 1.325 116 Q HN 0.553 nan 8.270 nan 0.000 0.446 117 H N 2.900 122.108 119.070 0.229 0.000 2.595 117 H HA 0.422 4.978 4.556 -0.000 0.000 0.313 117 H C -1.598 173.921 175.328 0.318 0.000 1.023 117 H CA -0.588 55.622 56.048 0.270 0.000 1.218 117 H CB 0.301 30.323 29.762 0.433 0.000 1.403 117 H HN 0.541 nan 8.280 nan 0.000 0.477 118 L N 5.801 127.325 121.223 0.501 0.000 2.317 118 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 118 L C -0.233 176.802 176.870 0.275 0.000 1.024 118 L CA -0.862 54.149 54.840 0.285 0.000 0.810 118 L CB 1.718 43.853 42.059 0.128 0.000 1.240 118 L HN 0.304 nan 8.230 nan 0.000 0.427 119 V N 0.000 119.997 119.914 0.138 0.000 2.409 119 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 119 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 119 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 119 V HN 0.000 nan 8.190 nan 0.000 0.556