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 3icy_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAEELQALV DNIPAAIYHL DVSGQATIRF RPPAFLKTLV SEHAGTTRLN DATA SEQUENCE TLSXIHHDDR HXLSNAYSKL REAKHSLTLV YRIVTPEGKL HWIEDHXRSS DATA SEQUENCE FSDDGLFSGI DGILCEVT 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.575 174.600 -0.041 0.000 1.055 -2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 -2 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 -1 N N 1.609 120.298 118.700 -0.018 0.000 2.132 -1 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 -1 N C 1.481 176.982 175.510 -0.016 0.000 1.015 -1 N CA 2.224 55.264 53.050 -0.017 0.000 0.864 -1 N CB -0.073 38.405 38.487 -0.014 0.000 1.006 -1 N HN 0.648 nan 8.380 nan 0.000 0.430 0 A N -0.397 122.416 122.820 -0.011 0.000 1.956 0 A HA 0.121 4.440 4.320 -0.000 0.000 0.212 0 A C 2.019 179.587 177.584 -0.027 0.000 1.188 0 A CA 0.506 52.543 52.037 0.001 0.000 0.675 0 A CB -0.289 18.736 19.000 0.043 0.000 0.845 0 A HN 0.303 nan 8.150 nan 0.000 0.455 1 E N 0.258 120.401 120.200 -0.094 0.000 2.085 1 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 1 E C 1.871 178.432 176.600 -0.065 0.000 0.994 1 E CA 1.521 57.845 56.400 -0.126 0.000 0.801 1 E CB -0.128 29.427 29.700 -0.241 0.000 0.743 1 E HN 0.718 nan 8.360 nan 0.000 0.453 2 E N 0.581 120.749 120.200 -0.053 0.000 2.048 2 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 2 E C 2.227 178.818 176.600 -0.015 0.000 1.021 2 E CA 1.297 57.679 56.400 -0.030 0.000 0.825 2 E CB -0.188 29.497 29.700 -0.025 0.000 0.756 2 E HN 0.238 nan 8.360 nan 0.000 0.454 3 L N 0.623 121.841 121.223 -0.009 0.000 1.997 3 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 3 L C 2.714 179.591 176.870 0.012 0.000 1.074 3 L CA 1.308 56.151 54.840 0.006 0.000 0.763 3 L CB -0.643 41.425 42.059 0.015 0.000 0.890 3 L HN 0.234 nan 8.230 nan 0.000 0.434 4 Q N -0.315 119.490 119.800 0.009 0.000 2.137 4 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 4 Q C 2.324 178.330 176.000 0.009 0.000 0.960 4 Q CA 1.450 57.261 55.803 0.014 0.000 0.847 4 Q CB -0.221 28.527 28.738 0.016 0.000 0.915 4 Q HN 0.482 nan 8.270 nan 0.000 0.448 5 A N 0.548 123.367 122.820 -0.002 0.000 2.032 5 A HA -0.184 4.135 4.320 -0.000 0.000 0.221 5 A C 2.043 179.631 177.584 0.006 0.000 1.165 5 A CA 1.342 53.378 52.037 -0.001 0.000 0.645 5 A CB -0.485 18.509 19.000 -0.010 0.000 0.807 5 A HN 0.365 nan 8.150 nan 0.000 0.453 6 L N -0.818 120.410 121.223 0.008 0.000 2.162 6 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 6 L C 2.211 179.093 176.870 0.021 0.000 1.086 6 L CA 1.327 56.175 54.840 0.013 0.000 0.778 6 L CB -0.110 41.956 42.059 0.012 0.000 0.928 6 L HN 0.099 nan 8.230 nan 0.000 0.446 7 V N -0.189 119.740 119.914 0.025 0.000 2.548 7 V HA -0.189 3.930 4.120 -0.000 0.000 0.249 7 V C 1.838 177.954 176.094 0.036 0.000 1.055 7 V CA 1.622 63.943 62.300 0.035 0.000 1.065 7 V CB -0.794 31.053 31.823 0.040 0.000 0.681 7 V HN 0.421 nan 8.190 nan 0.000 0.462 8 D N 0.197 120.613 120.400 0.028 0.000 2.312 8 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 8 D C 1.800 178.116 176.300 0.027 0.000 0.964 8 D CA 0.705 54.721 54.000 0.027 0.000 0.877 8 D CB -0.196 40.615 40.800 0.019 0.000 0.924 8 D HN 0.364 nan 8.370 nan 0.000 0.515 9 N N -0.071 118.643 118.700 0.024 0.000 2.388 9 N HA 0.096 4.836 4.740 -0.000 0.000 0.176 9 N C 0.365 175.890 175.510 0.025 0.000 1.062 9 N CA -0.032 53.031 53.050 0.022 0.000 0.895 9 N CB 0.745 39.242 38.487 0.016 0.000 1.018 9 N HN 0.202 nan 8.380 nan 0.000 0.456 10 I N 3.082 123.670 120.570 0.030 0.000 2.494 10 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 10 I C -1.634 174.506 176.117 0.039 0.000 1.106 10 I CA -1.105 60.215 61.300 0.033 0.000 1.369 10 I CB 0.697 38.719 38.000 0.037 0.000 1.410 10 I HN -0.161 nan 8.210 nan 0.000 0.523 11 P HA 0.232 nan 4.420 nan 0.000 0.235 11 P C -0.376 176.947 177.300 0.040 0.000 1.725 11 P CA -0.018 63.103 63.100 0.036 0.000 0.894 11 P CB 0.201 31.917 31.700 0.027 0.000 1.704 12 A N 0.437 123.286 122.820 0.047 0.000 2.337 12 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 12 A C -0.627 176.994 177.584 0.061 0.000 1.137 12 A CA -0.672 51.396 52.037 0.052 0.000 0.807 12 A CB 1.468 20.495 19.000 0.046 0.000 1.250 12 A HN 0.213 nan 8.150 nan 0.000 0.468 13 A N 1.510 124.370 122.820 0.068 0.000 2.465 13 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 13 A C -0.811 176.823 177.584 0.084 0.000 1.041 13 A CA -0.355 51.717 52.037 0.058 0.000 0.718 13 A CB 0.534 19.561 19.000 0.045 0.000 1.266 13 A HN 0.717 nan 8.150 nan 0.000 0.403 14 I N 3.336 123.911 120.570 0.009 0.000 2.441 14 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 14 I C -0.162 175.946 176.117 -0.015 0.000 1.049 14 I CA -0.086 61.191 61.300 -0.038 0.000 1.381 14 I CB 0.481 38.438 38.000 -0.072 0.000 1.409 14 I HN 0.755 nan 8.210 nan 0.000 0.523 15 Y N 4.420 124.684 120.300 -0.059 0.000 2.605 15 Y HA 0.592 5.142 4.550 -0.001 0.000 0.343 15 Y C -0.783 175.131 175.900 0.023 0.000 1.036 15 Y CA -1.193 56.876 58.100 -0.053 0.000 1.065 15 Y CB 1.131 39.552 38.460 -0.066 0.000 1.288 15 Y HN 0.470 nan 8.280 nan 0.000 0.481 16 H N 2.882 121.971 119.070 0.032 0.000 2.529 16 H HA 0.518 5.073 4.556 -0.001 0.000 0.348 16 H C -2.088 173.318 175.328 0.130 0.000 1.079 16 H CA -0.874 55.170 56.048 -0.006 0.000 1.198 16 H CB 2.244 31.984 29.762 -0.038 0.000 1.521 16 H HN 0.815 nan 8.280 nan 0.000 0.514 17 L N 6.447 127.371 121.223 -0.498 0.000 2.294 17 L HA 0.233 4.573 4.340 -0.000 0.000 0.283 17 L C -0.320 176.231 176.870 -0.531 0.000 1.015 17 L CA -0.494 54.165 54.840 -0.300 0.000 0.831 17 L CB 0.712 42.743 42.059 -0.046 0.000 1.217 17 L HN 0.739 nan 8.230 nan 0.000 0.420 18 D N 3.369 123.602 120.400 -0.279 0.000 2.433 18 D HA 0.062 4.702 4.640 -0.000 0.000 0.255 18 D C 1.253 177.522 176.300 -0.052 0.000 1.226 18 D CA 0.128 54.066 54.000 -0.103 0.000 1.015 18 D CB 0.630 41.477 40.800 0.078 0.000 1.091 18 D HN 0.347 nan 8.370 nan 0.000 0.527 19 V N -1.964 117.950 119.914 -0.000 0.000 2.913 19 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 19 V C 1.634 177.725 176.094 -0.004 0.000 1.098 19 V CA 1.732 64.030 62.300 -0.002 0.000 1.121 19 V CB -1.404 30.427 31.823 0.013 0.000 0.714 19 V HN 0.608 nan 8.190 nan 0.000 0.487 20 S N -0.275 115.424 115.700 -0.001 0.000 2.605 20 S HA 0.474 4.944 4.470 -0.000 0.000 0.217 20 S C 1.588 176.183 174.600 -0.009 0.000 0.958 20 S CA 0.503 58.702 58.200 -0.001 0.000 0.919 20 S CB 0.163 63.367 63.200 0.006 0.000 0.780 20 S HN 1.712 nan 8.310 nan 0.000 0.507 21 G N 0.298 109.087 108.800 -0.019 0.000 2.141 21 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 21 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 21 G C -0.183 174.701 174.900 -0.027 0.000 0.982 21 G CA -0.049 45.036 45.100 -0.025 0.000 0.662 21 G HN 0.569 nan 8.290 nan 0.000 0.527 22 Q N 0.606 120.394 119.800 -0.019 0.000 2.331 22 Q HA 0.724 5.064 4.340 -0.000 0.000 0.257 22 Q C 0.237 176.233 176.000 -0.006 0.000 0.957 22 Q CA 0.598 56.396 55.803 -0.009 0.000 0.923 22 Q CB 1.246 29.990 28.738 0.009 0.000 1.212 22 Q HN 0.891 nan 8.270 nan 0.000 0.443 23 A N 3.156 125.969 122.820 -0.011 0.000 2.260 23 A HA 0.647 4.967 4.320 -0.000 0.000 0.308 23 A C -0.442 177.159 177.584 0.029 0.000 1.254 23 A CA -0.432 51.610 52.037 0.009 0.000 0.874 23 A CB 0.335 19.299 19.000 -0.060 0.000 1.153 23 A HN 0.712 nan 8.150 nan 0.000 0.527 24 T N 0.750 115.350 114.554 0.076 0.000 2.812 24 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 24 T C -0.245 174.475 174.700 0.032 0.000 0.990 24 T CA -0.426 61.704 62.100 0.051 0.000 0.960 24 T CB 0.597 69.505 68.868 0.066 0.000 0.948 24 T HN 0.405 nan 8.240 nan 0.000 0.438 25 I N 3.321 123.853 120.570 -0.064 0.000 2.533 25 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 25 I C 1.051 176.963 176.117 -0.342 0.000 1.109 25 I CA -0.310 60.857 61.300 -0.223 0.000 1.412 25 I CB 0.528 38.282 38.000 -0.410 0.000 1.396 25 I HN 0.425 nan 8.210 nan 0.000 0.543 26 R N 6.281 126.611 120.500 -0.284 0.000 2.202 26 R HA 0.355 4.695 4.340 -0.000 0.000 0.334 26 R C -1.312 174.826 176.300 -0.270 0.000 1.036 26 R CA -0.474 55.503 56.100 -0.205 0.000 0.878 26 R CB 0.741 30.985 30.300 -0.092 0.000 1.067 26 R HN 0.312 nan 8.270 nan 0.000 0.457 27 F N 2.429 122.389 119.950 0.017 0.000 2.388 27 F HA 0.361 4.887 4.527 -0.001 0.000 0.358 27 F C 0.540 176.338 175.800 -0.004 0.000 1.122 27 F CA -0.880 57.126 58.000 0.010 0.000 1.056 27 F CB 1.270 40.276 39.000 0.010 0.000 1.155 27 F HN 0.188 nan 8.300 nan 0.000 0.461 28 R N 4.874 125.489 120.500 0.192 0.000 2.437 28 R HA 0.557 4.897 4.340 -0.000 0.000 0.310 28 R C -2.407 173.929 176.300 0.061 0.000 0.955 28 R CA -1.714 54.439 56.100 0.088 0.000 0.851 28 R CB 0.955 31.285 30.300 0.050 0.000 1.161 28 R HN 0.340 nan 8.270 nan 0.000 0.446 29 P HA 0.292 nan 4.420 nan 0.000 0.274 29 P C -2.565 174.698 177.300 -0.062 0.000 1.246 29 P CA -1.309 61.761 63.100 -0.050 0.000 0.795 29 P CB -0.018 31.616 31.700 -0.110 0.000 1.006 30 P HA -0.042 nan 4.420 nan 0.000 0.264 30 P C 0.893 178.145 177.300 -0.081 0.000 1.179 30 P CA 0.282 63.371 63.100 -0.018 0.000 0.763 30 P CB 0.113 31.864 31.700 0.085 0.000 0.806 31 A N 3.868 126.717 122.820 0.048 0.000 1.915 31 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 31 A C 1.831 179.426 177.584 0.019 0.000 1.198 31 A CA 2.443 54.505 52.037 0.042 0.000 0.647 31 A CB -1.822 17.231 19.000 0.088 0.000 0.825 31 A HN 0.722 nan 8.150 nan 0.000 0.456 32 F N -1.319 118.585 119.950 -0.077 0.000 2.269 32 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 32 F C 1.405 177.125 175.800 -0.134 0.000 1.082 32 F CA 0.919 58.821 58.000 -0.163 0.000 1.360 32 F CB -0.678 38.102 39.000 -0.367 0.000 1.041 32 F HN 0.094 nan 8.300 nan 0.000 0.512 33 L N 0.812 121.474 121.223 -0.935 0.000 2.554 33 L HA 0.101 4.441 4.340 -0.000 0.000 0.226 33 L C 2.329 179.016 176.870 -0.304 0.000 1.137 33 L CA 0.640 55.051 54.840 -0.716 0.000 0.863 33 L CB -1.454 40.105 42.059 -0.833 0.000 0.985 33 L HN 0.290 nan 8.230 nan 0.000 0.451 34 K N -0.651 119.630 120.400 -0.198 0.000 2.059 34 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 34 K C 1.880 178.439 176.600 -0.068 0.000 1.050 34 K CA 2.087 58.317 56.287 -0.096 0.000 0.927 34 K CB -0.079 32.394 32.500 -0.045 0.000 0.714 34 K HN 0.246 nan 8.250 nan 0.000 0.447 35 T N -0.513 114.010 114.554 -0.052 0.000 3.129 35 T HA 0.129 4.478 4.350 -0.000 0.000 0.251 35 T C 1.013 175.698 174.700 -0.024 0.000 1.117 35 T CA 0.024 62.112 62.100 -0.020 0.000 1.034 35 T CB 0.092 68.968 68.868 0.013 0.000 0.968 35 T HN 0.189 nan 8.240 nan 0.000 0.526 36 L N 1.841 123.030 121.223 -0.058 0.000 2.857 36 L HA 0.421 4.761 4.340 -0.000 0.000 0.249 36 L C 0.044 176.880 176.870 -0.055 0.000 1.172 36 L CA -0.486 54.325 54.840 -0.048 0.000 0.980 36 L CB 0.642 42.664 42.059 -0.061 0.000 1.299 36 L HN 0.171 nan 8.230 nan 0.000 0.535 37 V N -4.864 115.017 119.914 -0.055 0.000 2.960 37 V HA 0.706 4.825 4.120 -0.000 0.000 0.315 37 V C -0.252 175.828 176.094 -0.024 0.000 1.087 37 V CA -0.519 61.754 62.300 -0.046 0.000 0.982 37 V CB 2.053 33.841 31.823 -0.058 0.000 1.039 37 V HN -0.004 nan 8.190 nan 0.000 0.437 38 S N 0.716 116.408 115.700 -0.014 0.000 2.568 38 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 38 S C -0.888 173.729 174.600 0.028 0.000 1.089 38 S CA -0.568 57.635 58.200 0.006 0.000 0.945 38 S CB 1.697 64.899 63.200 0.003 0.000 1.077 38 S HN 0.881 nan 8.310 nan 0.000 0.485 39 E N 1.909 122.134 120.200 0.043 0.000 2.227 39 E HA 0.338 4.687 4.350 -0.000 0.000 0.282 39 E C -1.037 175.634 176.600 0.119 0.000 1.015 39 E CA -0.104 56.331 56.400 0.058 0.000 0.823 39 E CB 1.248 30.967 29.700 0.032 0.000 1.081 39 E HN 0.658 nan 8.360 nan 0.000 0.396 40 H N 0.516 119.580 119.070 -0.009 0.000 3.235 40 H HA 0.384 4.939 4.556 -0.000 0.000 0.324 40 H C -0.481 174.842 175.328 -0.008 0.000 1.059 40 H CA 0.487 56.530 56.048 -0.009 0.000 1.497 40 H CB 0.740 30.494 29.762 -0.013 0.000 1.986 40 H HN 0.554 nan 8.280 nan 0.000 0.444 41 A N 3.204 125.835 122.820 -0.316 0.000 2.872 41 A HA -0.003 4.317 4.320 -0.000 0.000 0.273 41 A C 1.780 179.326 177.584 -0.064 0.000 1.442 41 A CA 1.340 53.256 52.037 -0.202 0.000 0.801 41 A CB -2.256 16.643 19.000 -0.168 0.000 1.031 41 A HN 2.277 nan 8.150 nan 0.000 0.582 42 G N -2.111 106.665 108.800 -0.041 0.000 2.203 42 G HA2 0.123 4.083 3.960 -0.000 0.000 0.263 42 G HA3 0.123 4.083 3.960 -0.000 0.000 0.263 42 G C 0.840 175.749 174.900 0.015 0.000 1.012 42 G CA 1.670 46.768 45.100 -0.004 0.000 0.749 42 G HN 3.026 nan 8.290 nan 0.000 0.512 43 T N -2.788 111.781 114.554 0.025 0.000 2.900 43 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 43 T C -0.199 174.523 174.700 0.037 0.000 1.044 43 T CA 0.104 62.221 62.100 0.028 0.000 0.995 43 T CB 2.258 71.144 68.868 0.030 0.000 1.072 43 T HN 0.360 nan 8.240 nan 0.000 0.473 44 T N 3.384 117.944 114.554 0.010 0.000 2.794 44 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 44 T C 0.307 175.004 174.700 -0.005 0.000 0.949 44 T CA -0.496 61.606 62.100 0.004 0.000 1.101 44 T CB 0.339 69.197 68.868 -0.015 0.000 0.905 44 T HN 0.497 nan 8.240 nan 0.000 0.516 45 R N 1.791 122.291 120.500 -0.001 0.000 2.486 45 R HA 0.510 4.850 4.340 -0.000 0.000 0.286 45 R C -0.893 175.387 176.300 -0.033 0.000 0.999 45 R CA -0.963 55.124 56.100 -0.022 0.000 0.993 45 R CB 0.818 31.097 30.300 -0.035 0.000 1.084 45 R HN 0.311 nan 8.270 nan 0.000 0.487 46 L N 3.716 124.916 121.223 -0.037 0.000 2.295 46 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 46 L C -0.384 176.466 176.870 -0.033 0.000 1.018 46 L CA -0.136 54.683 54.840 -0.035 0.000 0.841 46 L CB 1.184 43.228 42.059 -0.025 0.000 1.218 46 L HN 0.550 nan 8.230 nan 0.000 0.424 47 N N 2.301 120.981 118.700 -0.032 0.000 2.362 47 N HA 0.011 4.751 4.740 -0.000 0.000 0.204 47 N C 1.097 176.596 175.510 -0.017 0.000 1.166 47 N CA 0.210 53.241 53.050 -0.031 0.000 0.831 47 N CB 0.364 38.834 38.487 -0.028 0.000 1.008 47 N HN 0.611 nan 8.380 nan 0.000 0.472 48 T N 0.807 115.361 114.554 -0.000 0.000 2.995 48 T HA 0.052 4.401 4.350 -0.000 0.000 0.269 48 T C 1.592 176.302 174.700 0.017 0.000 1.091 48 T CA 0.309 62.432 62.100 0.039 0.000 1.128 48 T CB 0.107 69.026 68.868 0.085 0.000 0.891 48 T HN 0.014 nan 8.240 nan 0.000 0.492 49 L N 1.723 122.926 121.223 -0.033 0.000 2.313 49 L HA 0.211 4.551 4.340 -0.000 0.000 0.214 49 L C 1.623 178.424 176.870 -0.115 0.000 1.119 49 L CA 0.682 55.465 54.840 -0.095 0.000 0.809 49 L CB -0.868 41.122 42.059 -0.115 0.000 0.933 49 L HN 0.283 nan 8.230 nan 0.000 0.449 53 H N 5.459 124.466 119.070 -0.105 0.000 3.038 53 H HA 0.024 4.579 4.556 -0.000 0.000 0.338 53 H C 0.722 175.994 175.328 -0.093 0.000 1.041 53 H CA 1.202 57.200 56.048 -0.083 0.000 1.394 53 H CB 0.933 30.639 29.762 -0.092 0.000 1.357 53 H HN 0.512 nan 8.280 nan 0.000 0.600 54 H N 3.149 122.127 119.070 -0.153 0.000 2.457 54 H HA -0.102 4.454 4.556 -0.000 0.000 0.294 54 H C 0.767 176.184 175.328 0.148 0.000 1.064 54 H CA 1.085 57.121 56.048 -0.019 0.000 1.330 54 H CB 0.462 30.172 29.762 -0.085 0.000 1.395 54 H HN 0.631 nan 8.280 nan 0.000 0.541 55 D N 0.176 120.843 120.400 0.445 0.000 2.355 55 D HA -0.051 4.589 4.640 -0.000 0.000 0.218 55 D C 0.788 177.224 176.300 0.227 0.000 1.004 55 D CA 0.517 54.713 54.000 0.327 0.000 0.880 55 D CB 0.072 41.054 40.800 0.303 0.000 0.911 55 D HN 0.348 nan 8.370 nan 0.000 0.528 56 D N -0.541 119.980 120.400 0.200 0.000 2.398 56 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 56 D C 1.848 178.181 176.300 0.055 0.000 1.094 56 D CA -0.049 54.021 54.000 0.116 0.000 0.839 56 D CB 0.383 41.240 40.800 0.095 0.000 0.963 56 D HN 0.066 nan 8.370 nan 0.000 0.506 57 R N -0.163 120.360 120.500 0.039 0.000 2.062 57 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 57 R C 0.657 176.913 176.300 -0.074 0.000 1.128 57 R CA 0.741 56.789 56.100 -0.087 0.000 0.960 57 R CB -0.111 30.083 30.300 -0.177 0.000 0.855 57 R HN 0.267 nan 8.270 nan 0.000 0.432 61 S N 0.179 115.854 115.700 -0.042 0.000 2.383 61 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 61 S C 1.410 176.039 174.600 0.050 0.000 1.030 61 S CA 1.958 60.145 58.200 -0.021 0.000 1.002 61 S CB -0.833 62.319 63.200 -0.080 0.000 0.829 61 S HN 0.614 nan 8.310 nan 0.000 0.467 62 N N 2.372 121.100 118.700 0.046 0.000 2.120 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 62 N C 1.816 177.348 175.510 0.037 0.000 1.024 62 N CA 1.494 54.573 53.050 0.048 0.000 0.852 62 N CB -0.693 37.830 38.487 0.059 0.000 1.003 62 N HN 0.527 nan 8.380 nan 0.000 0.424 63 A N -0.750 122.100 122.820 0.051 0.000 1.933 63 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 63 A C 2.115 179.712 177.584 0.022 0.000 1.175 63 A CA 1.254 53.316 52.037 0.043 0.000 0.628 63 A CB -1.155 17.885 19.000 0.067 0.000 0.814 63 A HN 0.609 nan 8.150 nan 0.000 0.444 64 Y N 0.443 120.700 120.300 -0.072 0.000 2.181 64 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 64 Y C 2.888 178.688 175.900 -0.166 0.000 1.146 64 Y CA 1.671 59.708 58.100 -0.107 0.000 1.164 64 Y CB -0.469 37.932 38.460 -0.099 0.000 0.982 64 Y HN 0.302 nan 8.280 nan 0.000 0.515 65 S N -0.201 115.450 115.700 -0.081 0.000 2.368 65 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 65 S C 1.965 176.407 174.600 -0.263 0.000 1.030 65 S CA 1.712 59.808 58.200 -0.173 0.000 0.999 65 S CB -0.227 62.941 63.200 -0.052 0.000 0.844 65 S HN 0.528 nan 8.310 nan 0.000 0.459 66 K N 0.477 120.751 120.400 -0.210 0.000 2.026 66 K HA -0.046 4.273 4.320 -0.000 0.000 0.208 66 K C 2.038 178.363 176.600 -0.458 0.000 1.048 66 K CA 1.412 57.530 56.287 -0.282 0.000 0.929 66 K CB -0.345 32.050 32.500 -0.174 0.000 0.713 66 K HN 0.346 nan 8.250 nan 0.000 0.439 67 L N 0.493 121.481 121.223 -0.390 0.000 2.109 67 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 67 L C 2.612 179.224 176.870 -0.430 0.000 1.086 67 L CA 0.853 55.492 54.840 -0.335 0.000 0.760 67 L CB -0.281 41.655 42.059 -0.204 0.000 0.910 67 L HN 0.126 nan 8.230 nan 0.000 0.437 68 R N 0.989 121.004 120.500 -0.808 0.000 2.193 68 R HA -0.197 4.142 4.340 -0.000 0.000 0.229 68 R C 1.817 177.852 176.300 -0.442 0.000 1.110 68 R CA 1.678 57.039 56.100 -1.231 0.000 0.988 68 R CB 0.091 29.621 30.300 -1.284 0.000 0.871 68 R HN 0.613 nan 8.270 nan 0.000 0.458 69 E N -1.334 118.733 120.200 -0.221 0.000 2.498 69 E HA 0.264 4.614 4.350 -0.000 0.000 0.203 69 E C -0.406 176.159 176.600 -0.058 0.000 1.013 69 E CA 0.041 56.395 56.400 -0.076 0.000 0.927 69 E CB 0.929 30.552 29.700 -0.130 0.000 1.012 69 E HN 0.226 nan 8.360 nan 0.000 0.482 70 A N 0.997 123.812 122.820 -0.009 0.000 2.577 70 A HA 0.398 4.718 4.320 -0.000 0.000 0.297 70 A C -1.440 176.251 177.584 0.179 0.000 1.060 70 A CA -0.933 51.056 52.037 -0.079 0.000 0.697 70 A CB 1.221 20.195 19.000 -0.043 0.000 1.281 70 A HN 0.072 nan 8.150 nan 0.000 0.402 71 K N 2.262 122.758 120.400 0.161 0.000 2.307 71 K HA 0.254 4.574 4.320 -0.000 0.000 0.285 71 K C -0.429 176.396 176.600 0.374 0.000 1.073 71 K CA 0.588 57.088 56.287 0.355 0.000 0.996 71 K CB -0.370 32.260 32.500 0.216 0.000 0.994 71 K HN 0.797 nan 8.250 nan 0.000 0.452 72 H N 0.438 119.581 119.070 0.121 0.000 2.731 72 H HA 0.269 4.825 4.556 -0.000 0.000 0.368 72 H C -0.746 174.605 175.328 0.040 0.000 1.168 72 H CA -1.113 54.970 56.048 0.058 0.000 1.181 72 H CB 2.153 31.933 29.762 0.032 0.000 1.743 72 H HN 0.551 nan 8.280 nan 0.000 0.547 73 S N 2.476 118.240 115.700 0.106 0.000 2.482 73 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 73 S C -1.191 173.391 174.600 -0.029 0.000 1.091 73 S CA -0.688 57.512 58.200 0.001 0.000 1.057 73 S CB 0.577 63.809 63.200 0.052 0.000 1.031 73 S HN 0.450 nan 8.310 nan 0.000 0.485 74 L N 2.490 123.632 121.223 -0.135 0.000 2.376 74 L HA 0.598 4.938 4.340 -0.000 0.000 0.258 74 L C -0.673 176.141 176.870 -0.094 0.000 1.013 74 L CA -0.858 53.955 54.840 -0.045 0.000 0.822 74 L CB 2.812 44.895 42.059 0.039 0.000 1.388 74 L HN 0.652 nan 8.230 nan 0.000 0.413 75 T N 2.589 117.175 114.554 0.053 0.000 2.786 75 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 75 T C -0.493 174.280 174.700 0.123 0.000 0.992 75 T CA -0.393 61.779 62.100 0.120 0.000 0.954 75 T CB 1.224 70.205 68.868 0.189 0.000 0.934 75 T HN 0.186 nan 8.240 nan 0.000 0.440 76 L N 2.934 124.251 121.223 0.156 0.000 2.334 76 L HA 0.773 5.113 4.340 -0.000 0.000 0.276 76 L C -0.564 176.421 176.870 0.191 0.000 1.014 76 L CA -1.037 53.929 54.840 0.212 0.000 0.815 76 L CB 1.958 44.199 42.059 0.304 0.000 1.268 76 L HN 0.341 nan 8.230 nan 0.000 0.428 77 V N 2.726 122.764 119.914 0.208 0.000 2.444 77 V HA 0.582 4.702 4.120 -0.000 0.000 0.294 77 V C -1.075 175.212 176.094 0.322 0.000 1.022 77 V CA -0.604 61.794 62.300 0.163 0.000 0.850 77 V CB 1.238 33.159 31.823 0.163 0.000 0.992 77 V HN 0.678 nan 8.190 nan 0.000 0.426 78 Y N 2.389 122.839 120.300 0.250 0.000 2.638 78 Y HA 0.831 5.381 4.550 -0.000 0.000 0.335 78 Y C -0.542 175.251 175.900 -0.177 0.000 1.155 78 Y CA -1.725 56.411 58.100 0.061 0.000 1.046 78 Y CB 1.290 39.767 38.460 0.029 0.000 1.303 78 Y HN 0.424 nan 8.280 nan 0.000 0.460 79 R N 1.891 122.219 120.500 -0.286 0.000 2.536 79 R HA 0.782 5.122 4.340 -0.000 0.000 0.279 79 R C -0.819 175.489 176.300 0.013 0.000 1.001 79 R CA -0.787 55.032 56.100 -0.468 0.000 1.027 79 R CB 1.671 31.478 30.300 -0.820 0.000 1.096 79 R HN 0.836 nan 8.270 nan 0.000 0.502 80 I N -2.315 118.266 120.570 0.019 0.000 2.689 80 I HA 0.619 4.789 4.170 -0.000 0.000 0.299 80 I C -0.919 175.234 176.117 0.059 0.000 1.059 80 I CA -1.277 60.088 61.300 0.109 0.000 1.055 80 I CB 2.295 40.411 38.000 0.192 0.000 1.243 80 I HN 0.154 nan 8.210 nan 0.000 0.425 81 V N 2.953 122.895 119.914 0.047 0.000 2.487 81 V HA 0.471 4.590 4.120 -0.000 0.000 0.298 81 V C 0.550 176.667 176.094 0.037 0.000 1.028 81 V CA -0.340 61.972 62.300 0.020 0.000 0.860 81 V CB 1.714 33.533 31.823 -0.007 0.000 0.991 81 V HN 1.001 nan 8.190 nan 0.000 0.427 82 T N 2.664 117.249 114.554 0.052 0.000 2.816 82 T HA 0.353 4.702 4.350 -0.000 0.000 0.282 82 T C -1.527 173.193 174.700 0.033 0.000 0.993 82 T CA -1.525 60.615 62.100 0.067 0.000 0.994 82 T CB 1.231 70.165 68.868 0.110 0.000 1.025 82 T HN 0.406 nan 8.240 nan 0.000 0.529 83 P HA -0.158 nan 4.420 nan 0.000 0.217 83 P C 0.766 178.075 177.300 0.016 0.000 1.162 83 P CA 1.482 64.593 63.100 0.018 0.000 0.901 83 P CB -0.184 31.527 31.700 0.018 0.000 0.793 84 E N -1.223 118.992 120.200 0.024 0.000 2.365 84 E HA 0.311 4.661 4.350 -0.000 0.000 0.188 84 E C 1.212 177.818 176.600 0.010 0.000 1.102 84 E CA 0.481 56.893 56.400 0.020 0.000 0.927 84 E CB -1.181 28.536 29.700 0.029 0.000 1.073 84 E HN 0.191 nan 8.360 nan 0.000 0.467 85 G N 1.198 110.000 108.800 0.004 0.000 2.175 85 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.265 85 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.265 85 G C 0.308 175.187 174.900 -0.035 0.000 0.979 85 G CA 0.615 45.708 45.100 -0.012 0.000 0.663 85 G HN 0.383 nan 8.290 nan 0.000 0.533 86 K N -0.132 120.241 120.400 -0.045 0.000 2.350 86 K HA 0.590 4.910 4.320 -0.000 0.000 0.279 86 K C 0.252 176.694 176.600 -0.263 0.000 1.027 86 K CA -0.537 55.663 56.287 -0.145 0.000 0.969 86 K CB 0.439 32.875 32.500 -0.106 0.000 0.954 86 K HN 0.269 nan 8.250 nan 0.000 0.474 87 L N 5.025 126.044 121.223 -0.339 0.000 2.317 87 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 87 L C -1.140 175.451 176.870 -0.465 0.000 1.024 87 L CA -0.366 54.295 54.840 -0.298 0.000 0.810 87 L CB 0.880 42.847 42.059 -0.153 0.000 1.240 87 L HN 0.745 nan 8.230 nan 0.000 0.427 88 H N 2.835 121.864 119.070 -0.070 0.000 2.679 88 H HA 0.217 4.773 4.556 -0.000 0.000 0.360 88 H C -1.638 173.591 175.328 -0.164 0.000 1.105 88 H CA -0.558 55.454 56.048 -0.061 0.000 1.196 88 H CB 1.257 31.020 29.762 0.002 0.000 1.636 88 H HN 0.646 nan 8.280 nan 0.000 0.531 89 W N 3.151 124.460 121.300 0.016 0.000 2.316 89 W HA 0.327 4.987 4.660 -0.000 0.000 0.311 89 W C -0.150 176.274 176.519 -0.159 0.000 1.217 89 W CA -0.262 57.041 57.345 -0.071 0.000 1.199 89 W CB 0.768 30.181 29.460 -0.078 0.000 1.202 89 W HN 0.300 nan 8.180 nan 0.000 0.528 90 I N 3.116 123.653 120.570 -0.055 0.000 2.433 90 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 90 I C -0.168 175.793 176.117 -0.259 0.000 1.001 90 I CA -1.275 59.872 61.300 -0.254 0.000 1.119 90 I CB 1.434 39.097 38.000 -0.561 0.000 1.289 90 I HN 0.439 nan 8.210 nan 0.000 0.438 91 E N 4.689 124.819 120.200 -0.117 0.000 2.174 91 E HA 0.246 4.596 4.350 -0.000 0.000 0.282 91 E C -1.296 175.303 176.600 -0.003 0.000 0.992 91 E CA -0.378 55.993 56.400 -0.049 0.000 0.803 91 E CB 1.233 30.932 29.700 -0.001 0.000 1.090 91 E HN 0.450 nan 8.360 nan 0.000 0.396 92 D N 3.829 124.265 120.400 0.059 0.000 2.421 92 D HA 0.115 4.755 4.640 -0.000 0.000 0.254 92 D C -1.073 175.342 176.300 0.191 0.000 1.238 92 D CA -0.362 53.733 54.000 0.157 0.000 0.919 92 D CB 0.476 41.450 40.800 0.291 0.000 1.152 92 D HN 0.551 nan 8.370 nan 0.000 0.552 96 S N 1.455 117.227 115.700 0.121 0.000 2.576 96 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 96 S C -0.015 174.669 174.600 0.140 0.000 1.339 96 S CA 0.007 58.300 58.200 0.155 0.000 1.039 96 S CB 0.618 63.972 63.200 0.257 0.000 0.902 96 S HN 0.563 nan 8.310 nan 0.000 0.516 97 S N 3.133 118.793 115.700 -0.067 0.000 2.595 97 S HA 0.840 5.310 4.470 -0.000 0.000 0.281 97 S C -1.334 173.022 174.600 -0.408 0.000 1.117 97 S CA -0.772 57.385 58.200 -0.072 0.000 0.873 97 S CB 1.038 64.173 63.200 -0.109 0.000 1.108 97 S HN 0.548 nan 8.310 nan 0.000 0.477 98 F N 0.529 120.476 119.950 -0.005 0.000 2.591 98 F HA 0.546 5.073 4.527 -0.000 0.000 0.309 98 F C 0.549 176.340 175.800 -0.016 0.000 1.098 98 F CA -0.696 57.305 58.000 0.002 0.000 0.937 98 F CB 2.461 41.493 39.000 0.054 0.000 1.250 98 F HN 0.652 nan 8.300 nan 0.000 0.447 99 S N 0.967 116.745 115.700 0.130 0.000 2.589 99 S HA -0.023 4.447 4.470 -0.000 0.000 0.265 99 S C 0.625 175.281 174.600 0.093 0.000 1.342 99 S CA -0.470 57.773 58.200 0.071 0.000 1.005 99 S CB 0.520 63.744 63.200 0.039 0.000 0.909 99 S HN 0.634 nan 8.310 nan 0.000 0.555 100 D N 1.187 121.620 120.400 0.055 0.000 2.280 100 D HA -0.124 4.516 4.640 -0.000 0.000 0.206 100 D C 0.479 176.808 176.300 0.047 0.000 0.988 100 D CA 1.340 55.367 54.000 0.046 0.000 0.886 100 D CB -0.259 40.558 40.800 0.029 0.000 0.914 100 D HN 0.486 nan 8.370 nan 0.000 0.473 101 D N -1.638 118.796 120.400 0.057 0.000 2.342 101 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 101 D C 1.301 177.641 176.300 0.066 0.000 1.101 101 D CA 0.451 54.482 54.000 0.051 0.000 0.837 101 D CB 0.408 41.235 40.800 0.045 0.000 0.938 101 D HN 0.141 nan 8.370 nan 0.000 0.508 102 G N 0.593 109.447 108.800 0.090 0.000 2.148 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 102 G C 0.118 175.158 174.900 0.233 0.000 0.981 102 G CA -0.275 44.879 45.100 0.090 0.000 0.670 102 G HN 0.348 nan 8.290 nan 0.000 0.528 103 L N 0.199 121.578 121.223 0.260 0.000 2.326 103 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 103 L C 1.065 178.163 176.870 0.381 0.000 1.092 103 L CA -0.988 54.022 54.840 0.283 0.000 0.810 103 L CB 0.697 42.834 42.059 0.132 0.000 1.153 103 L HN 0.174 nan 8.230 nan 0.000 0.439 104 F N 2.766 122.796 119.950 0.134 0.000 2.578 104 F HA -0.024 4.503 4.527 -0.000 0.000 0.381 104 F C 1.034 176.638 175.800 -0.326 0.000 1.069 104 F CA -0.158 57.554 58.000 -0.480 0.000 1.231 104 F CB 0.726 39.517 39.000 -0.347 0.000 1.086 104 F HN 0.481 nan 8.300 nan 0.000 0.564 105 S N 3.793 118.847 115.700 -1.078 0.000 2.754 105 S HA 0.619 5.088 4.470 -0.000 0.000 0.247 105 S C 0.371 174.452 174.600 -0.865 0.000 1.031 105 S CA -0.052 57.704 58.200 -0.739 0.000 1.014 105 S CB -0.512 62.477 63.200 -0.352 0.000 0.918 105 S HN 1.692 nan 8.310 nan 0.000 0.519 106 G N 1.225 109.066 108.800 -1.598 0.000 2.525 106 G HA2 0.038 3.998 3.960 -0.000 0.000 0.685 106 G HA3 0.038 3.998 3.960 -0.000 0.000 0.685 106 G C -1.224 173.432 174.900 -0.407 0.000 1.290 106 G CA -0.708 43.880 45.100 -0.853 0.000 0.915 106 G HN 0.464 nan 8.290 nan 0.000 0.548 107 I N 0.817 121.342 120.570 -0.075 0.000 2.465 107 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 107 I C -0.881 175.248 176.117 0.019 0.000 1.014 107 I CA -0.713 60.611 61.300 0.041 0.000 1.093 107 I CB 2.046 40.140 38.000 0.157 0.000 1.267 107 I HN 0.418 nan 8.210 nan 0.000 0.431 108 D N 5.350 125.766 120.400 0.026 0.000 2.303 108 D HA 0.488 5.128 4.640 -0.000 0.000 0.236 108 D C -0.057 176.284 176.300 0.069 0.000 1.068 108 D CA 0.052 54.074 54.000 0.036 0.000 0.830 108 D CB 2.740 43.560 40.800 0.033 0.000 1.109 108 D HN 0.766 nan 8.370 nan 0.000 0.496 109 G N 1.326 110.172 108.800 0.076 0.000 2.630 109 G HA2 0.720 4.679 3.960 -0.000 0.000 0.296 109 G HA3 0.720 4.679 3.960 -0.000 0.000 0.296 109 G C -0.828 174.142 174.900 0.117 0.000 1.285 109 G CA -0.573 44.593 45.100 0.109 0.000 0.958 109 G HN 0.438 nan 8.290 nan 0.000 0.479 110 I N 0.899 121.562 120.570 0.155 0.000 2.512 110 I HA 0.414 4.583 4.170 -0.000 0.000 0.287 110 I C -0.477 175.723 176.117 0.138 0.000 1.069 110 I CA -0.671 60.704 61.300 0.125 0.000 1.056 110 I CB 2.030 40.095 38.000 0.109 0.000 1.229 110 I HN 0.497 nan 8.210 nan 0.000 0.429 111 L N 6.144 127.441 121.223 0.123 0.000 2.354 111 L HA 1.009 5.349 4.340 -0.000 0.000 0.269 111 L C -0.750 176.209 176.870 0.148 0.000 1.005 111 L CA -0.313 54.608 54.840 0.134 0.000 0.819 111 L CB 2.103 44.255 42.059 0.155 0.000 1.311 111 L HN 0.872 nan 8.230 nan 0.000 0.423 112 C N 0.493 119.861 119.300 0.112 0.000 3.171 112 C HA 0.590 5.050 4.460 -0.000 0.000 0.308 112 C C -0.198 174.756 174.990 -0.060 0.000 1.334 112 C CA -0.698 58.377 59.018 0.094 0.000 1.473 112 C CB 1.753 29.519 27.740 0.043 0.000 1.866 112 C HN 1.071 nan 8.230 nan 0.000 0.465 113 E N 0.833 120.844 120.200 -0.315 0.000 2.313 113 E HA 0.511 4.861 4.350 -0.000 0.000 0.276 113 E C -0.823 175.640 176.600 -0.228 0.000 1.031 113 E CA -0.282 55.810 56.400 -0.514 0.000 0.857 113 E CB 1.391 30.426 29.700 -1.108 0.000 1.040 113 E HN 0.619 nan 8.360 nan 0.000 0.408 114 V N 3.964 123.807 119.914 -0.118 0.000 2.432 114 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 114 V C 0.425 176.489 176.094 -0.050 0.000 1.043 114 V CA 0.028 62.292 62.300 -0.060 0.000 0.925 114 V CB 1.166 32.975 31.823 -0.024 0.000 0.985 114 V HN 0.849 nan 8.190 nan 0.000 0.466 115 T N 0.000 114.518 114.554 -0.061 0.000 3.816 115 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 115 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 115 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658