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 1ibl_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 3 I N 1.649 122.206 120.570 -0.022 0.000 2.352 3 I HA 0.310 4.480 4.170 0.000 0.000 0.290 3 I C 1.048 177.158 176.117 -0.013 0.000 1.036 3 I CA 0.266 61.557 61.300 -0.015 0.000 1.336 3 I CB 0.941 38.931 38.000 -0.017 0.000 1.407 3 I HN 0.484 nan 8.210 nan 0.000 0.497 4 T N 3.008 117.557 114.554 -0.008 0.000 2.860 4 T HA 0.244 4.594 4.350 0.000 0.000 0.299 4 T C 1.227 175.924 174.700 -0.005 0.000 1.045 4 T CA -0.695 61.401 62.100 -0.007 0.000 1.071 4 T CB 0.947 69.813 68.868 -0.003 0.000 0.985 4 T HN 0.508 nan 8.240 nan 0.000 0.537 5 K N 1.003 121.400 120.400 -0.005 0.000 1.987 5 K HA -0.192 4.128 4.320 0.000 0.000 0.216 5 K C 2.466 179.066 176.600 -0.001 0.000 1.051 5 K CA 1.946 58.230 56.287 -0.004 0.000 0.942 5 K CB -0.246 32.252 32.500 -0.003 0.000 0.722 5 K HN 0.788 nan 8.250 nan 0.000 0.444 6 E N 1.478 121.679 120.200 0.001 0.000 2.068 6 E HA -0.282 4.068 4.350 0.000 0.000 0.207 6 E C 1.877 178.482 176.600 0.007 0.000 1.032 6 E CA 1.299 57.702 56.400 0.004 0.000 0.839 6 E CB -0.673 29.029 29.700 0.004 0.000 0.758 6 E HN 0.275 nan 8.360 nan 0.000 0.457 7 E N 1.221 121.424 120.200 0.006 0.000 2.095 7 E HA -0.256 4.094 4.350 0.000 0.000 0.212 7 E C 2.043 178.650 176.600 0.011 0.000 1.044 7 E CA 1.831 58.236 56.400 0.008 0.000 0.857 7 E CB -0.299 29.404 29.700 0.004 0.000 0.764 7 E HN 0.362 nan 8.360 nan 0.000 0.462 8 K N -0.026 120.377 120.400 0.004 0.000 2.009 8 K HA -0.191 4.129 4.320 0.000 0.000 0.210 8 K C 2.272 178.879 176.600 0.012 0.000 1.049 8 K CA 1.458 57.745 56.287 0.002 0.000 0.929 8 K CB -0.003 32.493 32.500 -0.007 0.000 0.714 8 K HN 0.025 nan 8.250 nan 0.000 0.440 9 Q N 0.963 120.769 119.800 0.010 0.000 2.029 9 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 9 Q C 2.053 178.069 176.000 0.027 0.000 0.999 9 Q CA 1.808 57.619 55.803 0.014 0.000 0.857 9 Q CB -0.465 28.278 28.738 0.009 0.000 0.926 9 Q HN 0.167 nan 8.270 nan 0.000 0.415 10 K N 0.620 121.036 120.400 0.027 0.000 2.228 10 K HA -0.132 4.188 4.320 0.000 0.000 0.205 10 K C 1.836 178.477 176.600 0.068 0.000 1.045 10 K CA 1.258 57.565 56.287 0.035 0.000 0.931 10 K CB -0.326 32.192 32.500 0.029 0.000 0.727 10 K HN 0.082 nan 8.250 nan 0.000 0.458 11 V N 0.494 120.459 119.914 0.084 0.000 2.346 11 V HA -0.129 3.991 4.120 0.000 0.000 0.244 11 V C 2.242 178.465 176.094 0.216 0.000 1.037 11 V CA 1.658 64.054 62.300 0.159 0.000 1.029 11 V CB -0.349 31.520 31.823 0.076 0.000 0.663 11 V HN 0.244 nan 8.190 nan 0.000 0.454 12 I N 0.168 120.798 120.570 0.101 0.000 2.113 12 I HA -0.332 3.838 4.170 0.000 0.000 0.238 12 I C 2.737 178.907 176.117 0.089 0.000 1.070 12 I CA 1.824 63.171 61.300 0.078 0.000 1.332 12 I CB -0.645 37.366 38.000 0.017 0.000 1.044 12 I HN 0.334 nan 8.210 nan 0.000 0.402 13 Q N 0.515 120.344 119.800 0.048 0.000 2.112 13 Q HA -0.300 4.040 4.340 0.000 0.000 0.206 13 Q C 2.100 178.105 176.000 0.008 0.000 0.987 13 Q CA 1.977 57.789 55.803 0.015 0.000 0.858 13 Q CB -0.349 28.394 28.738 0.007 0.000 0.905 13 Q HN 0.364 nan 8.270 nan 0.000 0.420 14 E N 0.090 120.311 120.200 0.035 0.000 2.273 14 E HA -0.177 4.173 4.350 0.000 0.000 0.198 14 E C 0.791 177.207 176.600 -0.307 0.000 1.002 14 E CA 1.322 57.667 56.400 -0.091 0.000 0.828 14 E CB 0.023 29.712 29.700 -0.018 0.000 0.747 14 E HN 0.392 nan 8.360 nan 0.000 0.491 15 F N -0.648 119.276 119.950 -0.044 0.000 2.667 15 F HA 0.477 5.004 4.527 0.000 0.000 0.288 15 F C 0.974 176.728 175.800 -0.077 0.000 1.086 15 F CA 0.178 58.149 58.000 -0.048 0.000 1.297 15 F CB -0.598 38.377 39.000 -0.042 0.000 1.059 15 F HN -0.049 nan 8.300 nan 0.000 0.624 16 A N 1.744 124.591 122.820 0.046 0.000 2.600 16 A HA -0.097 4.223 4.320 0.000 0.000 0.244 16 A C 1.380 178.872 177.584 -0.155 0.000 1.016 16 A CA -0.048 51.911 52.037 -0.131 0.000 0.778 16 A CB 0.128 19.007 19.000 -0.202 0.000 0.920 16 A HN 0.284 nan 8.150 nan 0.000 0.513 17 R N 1.010 121.381 120.500 -0.216 0.000 2.341 17 R HA 0.021 4.361 4.340 0.000 0.000 0.213 17 R C -0.270 176.111 176.300 0.135 0.000 1.082 17 R CA 1.074 57.166 56.100 -0.012 0.000 1.017 17 R CB -1.284 29.095 30.300 0.132 0.000 0.860 17 R HN 0.936 nan 8.270 nan 0.000 0.473 18 F N -4.634 115.334 119.950 0.029 0.000 2.890 18 F HA 0.346 4.873 4.527 0.000 0.000 0.326 18 F C -3.196 172.616 175.800 0.021 0.000 1.143 18 F CA -3.066 54.946 58.000 0.020 0.000 0.906 18 F CB 0.227 39.238 39.000 0.019 0.000 1.303 18 F HN -0.324 nan 8.300 nan 0.000 0.447 19 P HA 0.277 nan 4.420 nan 0.000 0.260 19 P C 0.789 178.204 177.300 0.192 0.000 1.172 19 P CA 2.604 65.800 63.100 0.161 0.000 0.760 19 P CB 0.483 32.278 31.700 0.158 0.000 0.773 20 G N 2.657 111.482 108.800 0.041 0.000 2.225 20 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 20 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 20 G C 0.297 175.146 174.900 -0.086 0.000 0.988 20 G CA 0.117 45.240 45.100 0.040 0.000 0.625 20 G HN 0.656 nan 8.290 nan 0.000 0.527 21 D N 1.540 121.681 120.400 -0.431 0.000 2.357 21 D HA 0.405 5.045 4.640 0.000 0.000 0.265 21 D C 1.790 177.920 176.300 -0.282 0.000 1.334 21 D CA 1.098 54.692 54.000 -0.676 0.000 0.984 21 D CB 0.333 40.303 40.800 -1.382 0.000 1.077 21 D HN 0.453 nan 8.370 nan 0.000 0.514 22 T N -0.465 114.004 114.554 -0.140 0.000 3.038 22 T HA 0.170 4.520 4.350 0.000 0.000 0.244 22 T C 1.610 176.277 174.700 -0.055 0.000 1.016 22 T CA 0.274 62.329 62.100 -0.075 0.000 1.098 22 T CB 0.103 68.949 68.868 -0.037 0.000 0.954 22 T HN 0.238 nan 8.240 nan 0.000 0.469 23 G N 2.287 111.064 108.800 -0.038 0.000 3.448 23 G HA2 0.362 4.322 3.960 0.000 0.000 0.261 23 G HA3 0.362 4.322 3.960 0.000 0.000 0.261 23 G C 0.478 175.376 174.900 -0.003 0.000 1.173 23 G CA 0.038 45.129 45.100 -0.016 0.000 0.835 23 G HN 0.723 nan 8.290 nan 0.000 0.534 24 S N -1.207 114.481 115.700 -0.020 0.000 2.603 24 S HA 0.217 4.687 4.470 0.000 0.000 0.268 24 S C 1.441 176.061 174.600 0.033 0.000 1.317 24 S CA 0.281 58.493 58.200 0.020 0.000 1.012 24 S CB 1.412 64.609 63.200 -0.005 0.000 0.926 24 S HN -0.035 nan 8.310 nan 0.000 0.539 25 T N 1.812 116.416 114.554 0.083 0.000 2.881 25 T HA -0.067 4.283 4.350 0.000 0.000 0.270 25 T C 1.348 176.087 174.700 0.064 0.000 1.068 25 T CA 1.942 64.100 62.100 0.097 0.000 1.131 25 T CB -0.415 68.573 68.868 0.201 0.000 0.871 25 T HN 0.743 nan 8.240 nan 0.000 0.479 26 E N 0.456 120.696 120.200 0.067 0.000 2.076 26 E HA -0.002 4.348 4.350 0.000 0.000 0.190 26 E C 2.371 178.951 176.600 -0.035 0.000 0.979 26 E CA 0.430 56.868 56.400 0.064 0.000 0.807 26 E CB -0.484 29.313 29.700 0.162 0.000 0.761 26 E HN 0.223 nan 8.360 nan 0.000 0.454 27 V N 1.211 121.119 119.914 -0.010 0.000 2.282 27 V HA -0.354 3.766 4.120 0.000 0.000 0.249 27 V C 2.243 178.257 176.094 -0.132 0.000 1.057 27 V CA 2.080 64.342 62.300 -0.063 0.000 1.032 27 V CB -0.667 31.134 31.823 -0.037 0.000 0.645 27 V HN 0.260 nan 8.190 nan 0.000 0.447 28 Q N -0.343 119.409 119.800 -0.080 0.000 1.975 28 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 28 Q C 2.362 178.296 176.000 -0.110 0.000 0.990 28 Q CA 2.264 58.021 55.803 -0.076 0.000 0.845 28 Q CB -0.484 28.231 28.738 -0.037 0.000 0.913 28 Q HN 0.517 nan 8.270 nan 0.000 0.420 29 V N 1.070 120.927 119.914 -0.094 0.000 2.453 29 V HA -0.337 3.783 4.120 0.000 0.000 0.252 29 V C 2.117 178.078 176.094 -0.222 0.000 1.068 29 V CA 1.763 63.999 62.300 -0.108 0.000 1.070 29 V CB -1.127 30.661 31.823 -0.057 0.000 0.664 29 V HN 0.440 nan 8.190 nan 0.000 0.461 30 A N -0.183 122.406 122.820 -0.385 0.000 1.832 30 A HA -0.134 4.186 4.320 0.000 0.000 0.214 30 A C 2.095 179.447 177.584 -0.387 0.000 1.200 30 A CA 1.739 53.358 52.037 -0.697 0.000 0.610 30 A CB -0.669 17.526 19.000 -1.342 0.000 0.842 30 A HN 0.370 nan 8.150 nan 0.000 0.444 31 L N -0.156 120.907 121.223 -0.267 0.000 1.978 31 L HA -0.216 4.124 4.340 0.000 0.000 0.218 31 L C 2.606 179.406 176.870 -0.116 0.000 1.075 31 L CA 1.693 56.442 54.840 -0.151 0.000 0.767 31 L CB -1.068 40.929 42.059 -0.103 0.000 0.890 31 L HN 0.413 nan 8.230 nan 0.000 0.434 32 L N -1.225 119.935 121.223 -0.105 0.000 2.021 32 L HA -0.338 4.002 4.340 0.000 0.000 0.215 32 L C 2.362 179.188 176.870 -0.073 0.000 1.074 32 L CA 2.059 56.854 54.840 -0.075 0.000 0.760 32 L CB -0.864 41.157 42.059 -0.063 0.000 0.889 32 L HN 0.346 nan 8.230 nan 0.000 0.433 33 T N 0.096 114.591 114.554 -0.097 0.000 2.822 33 T HA -0.230 4.120 4.350 0.000 0.000 0.270 33 T C 1.839 176.502 174.700 -0.062 0.000 1.064 33 T CA 1.061 63.113 62.100 -0.080 0.000 1.131 33 T CB -0.176 68.629 68.868 -0.104 0.000 0.858 33 T HN 0.250 nan 8.240 nan 0.000 0.483 34 L N 0.636 121.815 121.223 -0.073 0.000 1.988 34 L HA -0.125 4.215 4.340 0.000 0.000 0.207 34 L C 2.831 179.684 176.870 -0.029 0.000 1.071 34 L CA 1.597 56.409 54.840 -0.045 0.000 0.744 34 L CB -0.257 41.773 42.059 -0.048 0.000 0.893 34 L HN 0.194 nan 8.230 nan 0.000 0.433 35 R N -0.090 120.390 120.500 -0.034 0.000 2.096 35 R HA -0.218 4.122 4.340 0.000 0.000 0.240 35 R C 2.163 178.454 176.300 -0.015 0.000 1.139 35 R CA 1.833 57.918 56.100 -0.025 0.000 0.952 35 R CB -0.603 29.679 30.300 -0.030 0.000 0.854 35 R HN 0.416 nan 8.270 nan 0.000 0.436 36 I N 1.421 121.979 120.570 -0.021 0.000 2.091 36 I HA -0.338 3.832 4.170 0.000 0.000 0.239 36 I C 1.614 177.731 176.117 0.001 0.000 1.061 36 I CA 1.769 63.060 61.300 -0.014 0.000 1.317 36 I CB -0.554 37.432 38.000 -0.023 0.000 1.031 36 I HN 0.222 nan 8.210 nan 0.000 0.401 37 N N 0.410 119.110 118.700 -0.001 0.000 2.149 37 N HA -0.156 4.584 4.740 0.000 0.000 0.188 37 N C 1.857 177.381 175.510 0.024 0.000 1.019 37 N CA 0.945 54.001 53.050 0.011 0.000 0.857 37 N CB -0.127 38.364 38.487 0.007 0.000 0.997 37 N HN 0.176 nan 8.380 nan 0.000 0.426 38 R N 0.546 121.058 120.500 0.019 0.000 2.092 38 R HA 0.013 4.353 4.340 0.000 0.000 0.231 38 R C 2.103 178.438 176.300 0.059 0.000 1.119 38 R CA 0.558 56.676 56.100 0.029 0.000 0.970 38 R CB -0.980 29.325 30.300 0.009 0.000 0.864 38 R HN 0.357 nan 8.270 nan 0.000 0.440 39 L N 0.472 121.728 121.223 0.055 0.000 2.072 39 L HA -0.115 4.225 4.340 0.000 0.000 0.205 39 L C 2.034 178.980 176.870 0.126 0.000 1.079 39 L CA 1.113 56.013 54.840 0.100 0.000 0.752 39 L CB -0.180 41.915 42.059 0.060 0.000 0.906 39 L HN 0.138 nan 8.230 nan 0.000 0.436 40 S N -0.247 115.496 115.700 0.073 0.000 2.370 40 S HA -0.246 4.224 4.470 0.000 0.000 0.226 40 S C 1.706 176.349 174.600 0.072 0.000 1.033 40 S CA 1.491 59.728 58.200 0.062 0.000 1.011 40 S CB -0.188 63.035 63.200 0.038 0.000 0.852 40 S HN 0.362 nan 8.310 nan 0.000 0.457 41 E N 0.790 121.038 120.200 0.081 0.000 2.058 41 E HA -0.185 4.165 4.350 0.000 0.000 0.194 41 E C 1.872 178.547 176.600 0.125 0.000 0.997 41 E CA 1.421 57.871 56.400 0.083 0.000 0.801 41 E CB -0.364 29.382 29.700 0.076 0.000 0.746 41 E HN 0.678 nan 8.360 nan 0.000 0.450 42 H N -0.317 118.797 119.070 0.073 0.000 2.421 42 H HA -0.017 4.539 4.556 0.000 0.000 0.298 42 H C 1.557 176.993 175.328 0.180 0.000 1.087 42 H CA 1.552 57.674 56.048 0.124 0.000 1.330 42 H CB -0.129 29.672 29.762 0.064 0.000 1.388 42 H HN 0.185 nan 8.280 nan 0.000 0.526 43 L N -0.298 120.887 121.223 -0.064 0.000 2.509 43 L HA 0.041 4.381 4.340 0.000 0.000 0.222 43 L C 2.156 178.997 176.870 -0.048 0.000 1.123 43 L CA 0.457 55.232 54.840 -0.109 0.000 0.856 43 L CB -0.085 41.987 42.059 0.022 0.000 0.985 43 L HN 0.210 nan 8.230 nan 0.000 0.456 44 K N -0.223 120.166 120.400 -0.019 0.000 2.155 44 K HA -0.051 4.269 4.320 0.000 0.000 0.203 44 K C 1.987 178.548 176.600 -0.066 0.000 1.052 44 K CA 0.808 57.083 56.287 -0.021 0.000 0.948 44 K CB 0.095 32.594 32.500 -0.002 0.000 0.728 44 K HN 0.090 nan 8.250 nan 0.000 0.448 45 V N 0.682 120.539 119.914 -0.096 0.000 2.249 45 V HA -0.167 3.953 4.120 0.000 0.000 0.239 45 V C 0.548 176.432 176.094 -0.351 0.000 1.038 45 V CA 1.324 63.485 62.300 -0.233 0.000 1.005 45 V CB -0.525 31.124 31.823 -0.291 0.000 0.646 45 V HN 0.275 nan 8.190 nan 0.000 0.455 46 H N 0.881 119.839 119.070 -0.186 0.000 2.923 46 H HA 0.226 4.782 4.556 0.000 0.000 0.251 46 H C 1.081 176.287 175.328 -0.203 0.000 1.741 46 H CA -0.133 55.794 56.048 -0.203 0.000 1.387 46 H CB -0.336 29.261 29.762 -0.275 0.000 1.740 46 H HN 0.346 nan 8.280 nan 0.000 0.544 47 K N 1.103 121.453 120.400 -0.085 0.000 2.280 47 K HA -0.092 4.228 4.320 0.000 0.000 0.202 47 K C 1.036 177.563 176.600 -0.121 0.000 1.047 47 K CA 0.918 57.165 56.287 -0.067 0.000 0.942 47 K CB 0.237 32.710 32.500 -0.045 0.000 0.739 47 K HN 0.375 nan 8.250 nan 0.000 0.457 48 K N 0.947 121.243 120.400 -0.172 0.000 2.374 48 K HA -0.008 4.312 4.320 0.000 0.000 0.196 48 K C 0.022 176.291 176.600 -0.552 0.000 1.023 48 K CA 0.026 56.084 56.287 -0.382 0.000 1.103 48 K CB 0.325 32.716 32.500 -0.181 0.000 0.848 48 K HN 0.012 nan 8.250 nan 0.000 0.528 49 D N 1.198 121.429 120.400 -0.280 0.000 2.483 49 D HA -0.012 4.628 4.640 0.000 0.000 0.220 49 D C 0.759 177.020 176.300 -0.065 0.000 1.173 49 D CA 0.080 54.005 54.000 -0.124 0.000 0.964 49 D CB 0.252 41.040 40.800 -0.021 0.000 1.046 49 D HN 0.165 nan 8.370 nan 0.000 0.517 50 H N 2.272 121.419 119.070 0.128 0.000 2.372 50 H HA -0.060 4.496 4.556 0.000 0.000 0.301 50 H C 1.194 176.556 175.328 0.057 0.000 1.065 50 H CA 0.951 57.024 56.048 0.042 0.000 1.364 50 H CB -0.123 29.589 29.762 -0.083 0.000 1.406 50 H HN 0.565 nan 8.280 nan 0.000 0.521 51 H N 0.531 119.706 119.070 0.174 0.000 2.426 51 H HA -0.086 4.470 4.556 0.000 0.000 0.298 51 H C 2.375 177.776 175.328 0.121 0.000 1.107 51 H CA 1.531 57.653 56.048 0.124 0.000 1.298 51 H CB -0.058 29.751 29.762 0.079 0.000 1.377 51 H HN 0.155 nan 8.280 nan 0.000 0.519 52 S N -0.575 115.273 115.700 0.246 0.000 2.368 52 S HA -0.190 4.280 4.470 0.000 0.000 0.224 52 S C 2.046 176.756 174.600 0.184 0.000 1.029 52 S CA 1.080 59.396 58.200 0.194 0.000 0.988 52 S CB -0.274 63.070 63.200 0.240 0.000 0.838 52 S HN 0.637 nan 8.310 nan 0.000 0.462 53 H N 1.870 121.004 119.070 0.106 0.000 2.456 53 H HA 0.046 4.602 4.556 0.000 0.000 0.296 53 H C 2.272 177.631 175.328 0.052 0.000 1.079 53 H CA 1.214 57.310 56.048 0.081 0.000 1.322 53 H CB -0.156 29.667 29.762 0.102 0.000 1.388 53 H HN 0.223 nan 8.280 nan 0.000 0.538 54 R N 0.397 121.021 120.500 0.207 0.000 2.115 54 R HA -0.064 4.276 4.340 0.000 0.000 0.226 54 R C 2.409 178.721 176.300 0.021 0.000 1.100 54 R CA 1.036 57.201 56.100 0.107 0.000 0.980 54 R CB -0.493 29.848 30.300 0.068 0.000 0.875 54 R HN 0.413 nan 8.270 nan 0.000 0.445 55 G N 1.487 110.309 108.800 0.037 0.000 2.408 55 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 55 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 55 G C 1.358 176.240 174.900 -0.030 0.000 1.150 55 G CA 0.548 45.655 45.100 0.013 0.000 0.776 55 G HN 0.311 nan 8.290 nan 0.000 0.542 56 L N 0.176 121.355 121.223 -0.073 0.000 1.976 56 L HA 0.066 4.406 4.340 0.000 0.000 0.209 56 L C 2.569 179.350 176.870 -0.149 0.000 1.071 56 L CA 1.404 56.169 54.840 -0.126 0.000 0.746 56 L CB -0.812 41.121 42.059 -0.209 0.000 0.890 56 L HN 0.109 nan 8.230 nan 0.000 0.432 57 L N -0.637 120.449 121.223 -0.230 0.000 2.085 57 L HA -0.334 4.006 4.340 0.000 0.000 0.218 57 L C 2.531 179.359 176.870 -0.071 0.000 1.080 57 L CA 2.358 57.110 54.840 -0.148 0.000 0.776 57 L CB -0.828 41.170 42.059 -0.102 0.000 0.891 57 L HN 0.395 nan 8.230 nan 0.000 0.437 58 M N -2.456 117.112 119.600 -0.053 0.000 2.064 58 M HA -0.255 4.225 4.480 0.000 0.000 0.260 58 M C 2.319 178.600 176.300 -0.032 0.000 1.073 58 M CA 1.774 57.055 55.300 -0.032 0.000 1.124 58 M CB -0.475 32.113 32.600 -0.021 0.000 1.326 58 M HN 0.215 nan 8.290 nan 0.000 0.410 59 M N -0.096 119.482 119.600 -0.037 0.000 2.082 59 M HA -0.225 4.255 4.480 0.000 0.000 0.258 59 M C 2.249 178.530 176.300 -0.032 0.000 1.069 59 M CA 1.542 56.822 55.300 -0.033 0.000 1.102 59 M CB -0.832 31.747 32.600 -0.035 0.000 1.336 59 M HN 0.122 nan 8.290 nan 0.000 0.404 60 V N 0.455 120.346 119.914 -0.038 0.000 2.282 60 V HA -0.253 3.867 4.120 0.000 0.000 0.249 60 V C 2.599 178.682 176.094 -0.017 0.000 1.057 60 V CA 2.338 64.620 62.300 -0.029 0.000 1.032 60 V CB -1.677 30.123 31.823 -0.038 0.000 0.645 60 V HN 0.676 nan 8.190 nan 0.000 0.447 61 G N -1.200 107.589 108.800 -0.019 0.000 2.421 61 G HA2 -0.359 3.601 3.960 0.000 0.000 0.216 61 G HA3 -0.359 3.601 3.960 0.000 0.000 0.216 61 G C 1.499 176.395 174.900 -0.007 0.000 1.171 61 G CA 1.036 46.130 45.100 -0.010 0.000 0.775 61 G HN 0.484 nan 8.290 nan 0.000 0.543 62 Q N 0.317 120.109 119.800 -0.013 0.000 2.181 62 Q HA -0.036 4.304 4.340 0.000 0.000 0.205 62 Q C 2.369 178.365 176.000 -0.006 0.000 0.980 62 Q CA 1.560 57.356 55.803 -0.013 0.000 0.862 62 Q CB -0.287 28.439 28.738 -0.020 0.000 0.905 62 Q HN 0.588 nan 8.270 nan 0.000 0.429 63 R N -0.246 120.251 120.500 -0.006 0.000 2.072 63 R HA -0.089 4.251 4.340 0.000 0.000 0.221 63 R C 2.365 178.681 176.300 0.027 0.000 1.166 63 R CA 1.438 57.540 56.100 0.004 0.000 0.917 63 R CB -0.360 29.936 30.300 -0.006 0.000 0.815 63 R HN 0.350 nan 8.270 nan 0.000 0.444 64 R N 0.404 120.922 120.500 0.029 0.000 2.208 64 R HA -0.287 4.053 4.340 0.000 0.000 0.262 64 R C 2.200 178.530 176.300 0.050 0.000 1.166 64 R CA 2.217 58.345 56.100 0.047 0.000 0.987 64 R CB -0.739 29.582 30.300 0.034 0.000 0.887 64 R HN 0.235 nan 8.270 nan 0.000 0.459 65 R N 0.832 121.353 120.500 0.035 0.000 2.073 65 R HA -0.004 4.336 4.340 0.000 0.000 0.234 65 R C 2.511 178.850 176.300 0.065 0.000 1.134 65 R CA 1.640 57.761 56.100 0.035 0.000 0.952 65 R CB -0.214 30.093 30.300 0.012 0.000 0.850 65 R HN 0.286 nan 8.270 nan 0.000 0.433 66 L N 0.142 121.403 121.223 0.063 0.000 1.976 66 L HA -0.218 4.122 4.340 0.000 0.000 0.209 66 L C 2.428 179.398 176.870 0.167 0.000 1.071 66 L CA 1.270 56.174 54.840 0.106 0.000 0.746 66 L CB -0.669 41.431 42.059 0.070 0.000 0.890 66 L HN 0.301 nan 8.230 nan 0.000 0.432 67 L N -0.198 121.109 121.223 0.141 0.000 2.064 67 L HA -0.333 4.007 4.340 0.000 0.000 0.216 67 L C 2.873 179.828 176.870 0.143 0.000 1.077 67 L CA 1.775 56.737 54.840 0.203 0.000 0.766 67 L CB -0.711 41.481 42.059 0.221 0.000 0.890 67 L HN 0.404 nan 8.230 nan 0.000 0.435 68 R N -0.688 119.862 120.500 0.083 0.000 2.083 68 R HA -0.269 4.071 4.340 0.000 0.000 0.237 68 R C 2.493 178.801 176.300 0.013 0.000 1.137 68 R CA 2.141 58.242 56.100 0.001 0.000 0.951 68 R CB -0.608 29.707 30.300 0.026 0.000 0.851 68 R HN 0.297 nan 8.270 nan 0.000 0.434 69 Y N 1.262 121.544 120.300 -0.029 0.000 2.151 69 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 69 Y C 1.995 177.883 175.900 -0.021 0.000 1.166 69 Y CA 1.765 59.852 58.100 -0.021 0.000 1.163 69 Y CB -0.476 37.984 38.460 -0.000 0.000 0.974 69 Y HN 0.113 nan 8.280 nan 0.000 0.511 70 L N 0.271 121.461 121.223 -0.056 0.000 1.970 70 L HA -0.303 4.037 4.340 0.000 0.000 0.212 70 L C 2.621 179.380 176.870 -0.185 0.000 1.071 70 L CA 2.332 57.100 54.840 -0.119 0.000 0.751 70 L CB -0.708 41.438 42.059 0.145 0.000 0.889 70 L HN 0.391 nan 8.230 nan 0.000 0.432 71 Q N -0.083 119.532 119.800 -0.308 0.000 2.308 71 Q HA -0.288 4.052 4.340 0.000 0.000 0.209 71 Q C 2.044 177.848 176.000 -0.327 0.000 0.985 71 Q CA 1.603 57.051 55.803 -0.591 0.000 0.881 71 Q CB -0.056 27.961 28.738 -1.202 0.000 0.917 71 Q HN 0.352 nan 8.270 nan 0.000 0.443 72 R N -0.952 119.387 120.500 -0.268 0.000 2.317 72 R HA -0.007 4.333 4.340 0.000 0.000 0.208 72 R C 0.785 176.954 176.300 -0.219 0.000 0.914 72 R CA 0.447 56.427 56.100 -0.200 0.000 1.060 72 R CB 0.487 30.708 30.300 -0.133 0.000 1.015 72 R HN 0.212 nan 8.270 nan 0.000 0.498 73 E N -0.535 119.495 120.200 -0.283 0.000 2.629 73 E HA 0.041 4.391 4.350 0.000 0.000 0.197 73 E C -0.331 176.184 176.600 -0.142 0.000 0.955 73 E CA 0.359 56.605 56.400 -0.256 0.000 1.191 73 E CB 0.372 29.802 29.700 -0.450 0.000 1.175 73 E HN 0.094 nan 8.360 nan 0.000 0.501 74 D N 1.462 121.793 120.400 -0.114 0.000 2.502 74 D HA 0.143 4.783 4.640 0.000 0.000 0.301 74 D C -1.929 174.385 176.300 0.022 0.000 1.202 74 D CA -2.008 51.972 54.000 -0.033 0.000 0.878 74 D CB 1.059 41.852 40.800 -0.012 0.000 1.062 74 D HN -0.191 nan 8.370 nan 0.000 0.499 75 P HA -0.228 nan 4.420 nan 0.000 0.219 75 P C 1.096 178.490 177.300 0.157 0.000 1.147 75 P CA 1.072 64.225 63.100 0.088 0.000 0.821 75 P CB 0.685 32.402 31.700 0.027 0.000 0.771 76 E N 0.523 120.775 120.200 0.087 0.000 2.008 76 E HA -0.123 4.227 4.350 0.000 0.000 0.191 76 E C 2.265 178.910 176.600 0.075 0.000 0.986 76 E CA 1.159 57.601 56.400 0.069 0.000 0.807 76 E CB -0.726 28.998 29.700 0.040 0.000 0.766 76 E HN 0.014 nan 8.360 nan 0.000 0.450 77 R N -0.672 119.872 120.500 0.073 0.000 2.134 77 R HA -0.250 4.090 4.340 0.000 0.000 0.248 77 R C 2.470 178.825 176.300 0.090 0.000 1.143 77 R CA 1.905 58.050 56.100 0.074 0.000 0.957 77 R CB -0.902 29.444 30.300 0.076 0.000 0.867 77 R HN 0.337 nan 8.270 nan 0.000 0.441 78 Y N 1.501 121.805 120.300 0.006 0.000 2.036 78 Y HA -0.248 4.302 4.550 0.000 0.000 0.273 78 Y C 2.328 178.238 175.900 0.017 0.000 1.135 78 Y CA 1.575 59.681 58.100 0.009 0.000 1.106 78 Y CB -0.459 37.995 38.460 -0.009 0.000 0.976 78 Y HN -0.141 nan 8.280 nan 0.000 0.483 79 R N 0.117 120.561 120.500 -0.092 0.000 2.185 79 R HA -0.239 4.101 4.340 0.000 0.000 0.247 79 R C 2.262 178.467 176.300 -0.159 0.000 1.159 79 R CA 1.159 57.152 56.100 -0.178 0.000 0.988 79 R CB -0.548 29.771 30.300 0.031 0.000 0.871 79 R HN 0.553 nan 8.270 nan 0.000 0.458 80 A N 0.624 123.391 122.820 -0.088 0.000 1.871 80 A HA -0.007 4.313 4.320 0.000 0.000 0.211 80 A C 2.043 179.598 177.584 -0.047 0.000 1.207 80 A CA 0.239 52.246 52.037 -0.050 0.000 0.620 80 A CB -0.437 18.557 19.000 -0.010 0.000 0.860 80 A HN 0.238 nan 8.150 nan 0.000 0.450 81 L N -0.057 121.145 121.223 -0.035 0.000 2.051 81 L HA -0.254 4.086 4.340 0.000 0.000 0.214 81 L C 2.378 179.234 176.870 -0.023 0.000 1.076 81 L CA 1.656 56.511 54.840 0.025 0.000 0.758 81 L CB -0.340 41.737 42.059 0.030 0.000 0.890 81 L HN 0.464 nan 8.230 nan 0.000 0.433 82 I N -0.605 119.866 120.570 -0.166 0.000 2.094 82 I HA -0.332 3.838 4.170 0.000 0.000 0.234 82 I C 2.554 178.625 176.117 -0.076 0.000 1.063 82 I CA 1.574 62.777 61.300 -0.162 0.000 1.328 82 I CB -0.623 37.197 38.000 -0.299 0.000 1.058 82 I HN 0.313 nan 8.210 nan 0.000 0.400 83 E N 1.636 121.785 120.200 -0.085 0.000 2.136 83 E HA -0.357 3.993 4.350 0.000 0.000 0.202 83 E C 2.177 178.771 176.600 -0.011 0.000 1.019 83 E CA 2.024 58.398 56.400 -0.043 0.000 0.819 83 E CB -0.089 29.586 29.700 -0.043 0.000 0.739 83 E HN 0.343 nan 8.360 nan 0.000 0.458 84 K N -0.040 120.365 120.400 0.009 0.000 2.057 84 K HA -0.132 4.188 4.320 0.000 0.000 0.207 84 K C 2.251 178.909 176.600 0.097 0.000 1.049 84 K CA 1.119 57.431 56.287 0.043 0.000 0.931 84 K CB 0.016 32.553 32.500 0.062 0.000 0.714 84 K HN 0.114 nan 8.250 nan 0.000 0.440 85 L N -1.793 119.495 121.223 0.109 0.000 1.958 85 L HA 0.071 4.411 4.340 0.000 0.000 0.211 85 L C 1.621 178.514 176.870 0.037 0.000 1.139 85 L CA 1.236 56.130 54.840 0.090 0.000 0.815 85 L CB -0.170 41.912 42.059 0.038 0.000 0.910 85 L HN 0.528 nan 8.230 nan 0.000 0.456 86 G N -1.600 107.204 108.800 0.007 0.000 4.362 86 G HA2 0.050 4.010 3.960 0.000 0.000 0.220 86 G HA3 0.050 4.010 3.960 0.000 0.000 0.220 86 G C 0.147 175.042 174.900 -0.009 0.000 0.795 86 G CA -0.601 44.498 45.100 -0.001 0.000 0.920 86 G HN 0.104 nan 8.290 nan 0.000 0.715 87 I N 0.897 121.456 120.570 -0.017 0.000 3.205 87 I HA 0.055 4.225 4.170 0.000 0.000 0.287 87 I C 1.585 177.694 176.117 -0.013 0.000 1.266 87 I CA 0.127 61.419 61.300 -0.015 0.000 1.378 87 I CB 0.312 38.300 38.000 -0.020 0.000 1.347 87 I HN 0.136 nan 8.210 nan 0.000 0.603 88 R N 0.754 121.257 120.500 0.004 0.000 3.989 88 R HA -0.148 4.192 4.340 0.000 0.000 0.377 88 R C 0.189 176.494 176.300 0.009 0.000 1.158 88 R CA 0.795 56.904 56.100 0.014 0.000 1.035 88 R CB -2.671 27.639 30.300 0.017 0.000 1.557 88 R HN 0.971 nan 8.270 nan 0.000 0.551 89 G N 0.000 108.802 108.800 0.004 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.102 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925