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 3gek_1_A DATA FIRST_RESID 2 DATA SEQUENCE NXIDQLNITD FQVFTDENSD KFVSKIYKFS SKXILSDFHA QPQGFLNGGA DATA SEQUENCE SLALAEITAG XASNAIGSGQ YFAFGQSINA NHLNPKKCEG FVNARGLLLK DATA SEQUENCE NGKRNHVWEI KITDENETLI SQITVVNALV P 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 5 D N 1.894 122.253 120.400 -0.068 0.000 2.144 5 D HA -0.124 4.198 4.640 -0.529 0.000 0.200 5 D C 1.827 178.036 176.300 -0.152 0.000 0.978 5 D CA 1.307 55.254 54.000 -0.089 0.000 0.833 5 D CB -0.058 40.694 40.800 -0.080 0.000 0.961 5 D HN 0.449 nan 8.370 nan 0.000 0.470 6 Q N -0.163 119.479 119.800 -0.264 0.000 2.291 6 Q HA -0.065 3.957 4.340 -0.529 0.000 0.205 6 Q C 1.788 177.411 176.000 -0.628 0.000 0.970 6 Q CA 0.226 55.673 55.803 -0.594 0.000 0.876 6 Q CB 0.100 28.236 28.738 -1.004 0.000 0.935 6 Q HN 0.157 nan 8.270 nan 0.000 0.455 7 L N 1.096 122.193 121.223 -0.210 0.000 2.261 7 L HA -0.127 3.895 4.340 -0.529 0.000 0.216 7 L C 0.541 177.551 176.870 0.232 0.000 1.114 7 L CA 1.181 56.104 54.840 0.138 0.000 0.777 7 L CB -1.115 41.051 42.059 0.180 0.000 0.910 7 L HN 0.344 nan 8.230 nan 0.000 0.440 8 N N 0.346 119.081 118.700 0.057 0.000 2.708 8 N HA -0.214 4.208 4.740 -0.529 0.000 0.255 8 N C -0.508 175.047 175.510 0.076 0.000 1.046 8 N CA 0.165 53.250 53.050 0.059 0.000 0.715 8 N CB -0.880 37.659 38.487 0.086 0.000 0.895 8 N HN 0.016 nan 8.380 nan 0.000 0.545 9 I N 1.146 121.749 120.570 0.056 0.000 2.452 9 I HA 0.173 4.025 4.170 -0.529 0.000 0.287 9 I C 1.184 177.333 176.117 0.053 0.000 1.079 9 I CA 0.252 61.588 61.300 0.060 0.000 1.387 9 I CB 0.099 38.113 38.000 0.023 0.000 1.404 9 I HN 0.161 nan 8.210 nan 0.000 0.522 10 T N 3.832 118.427 114.554 0.068 0.000 2.930 10 T HA 0.340 4.372 4.350 -0.529 0.000 0.290 10 T C -0.140 174.613 174.700 0.088 0.000 1.052 10 T CA -0.530 61.601 62.100 0.052 0.000 1.017 10 T CB 1.521 70.388 68.868 -0.002 0.000 1.137 10 T HN 0.542 nan 8.240 nan 0.000 0.511 11 D N 0.063 120.505 120.400 0.070 0.000 2.751 11 D HA -0.167 4.155 4.640 -0.529 0.000 0.233 11 D C -0.534 175.845 176.300 0.131 0.000 1.149 11 D CA 0.607 54.646 54.000 0.065 0.000 0.682 11 D CB -1.442 39.364 40.800 0.009 0.000 1.068 11 D HN 0.486 nan 8.370 nan 0.000 0.429 12 F N 1.726 121.699 119.950 0.038 0.000 2.504 12 F HA 0.230 4.439 4.527 -0.531 0.000 0.369 12 F C 0.665 176.517 175.800 0.087 0.000 1.082 12 F CA 0.107 58.143 58.000 0.060 0.000 1.216 12 F CB 0.500 39.504 39.000 0.006 0.000 1.108 12 F HN 0.032 nan 8.300 nan 0.000 0.554 13 Q N 5.584 125.025 119.800 -0.599 0.000 2.309 13 Q HA 0.594 4.616 4.340 -0.529 0.000 0.273 13 Q C -2.193 173.591 176.000 -0.359 0.000 1.040 13 Q CA -1.161 54.395 55.803 -0.410 0.000 0.834 13 Q CB 1.961 30.656 28.738 -0.072 0.000 1.345 13 Q HN 0.551 nan 8.270 nan 0.000 0.414 14 V N 4.538 124.312 119.914 -0.234 0.000 2.513 14 V HA 0.884 4.687 4.120 -0.529 0.000 0.299 14 V C -1.532 174.707 176.094 0.240 0.000 1.035 14 V CA -0.422 61.877 62.300 -0.003 0.000 0.889 14 V CB 1.172 33.000 31.823 0.009 0.000 0.988 14 V HN 0.767 nan 8.190 nan 0.000 0.440 15 F N 2.290 122.311 119.950 0.118 0.000 2.713 15 F HA 0.842 5.051 4.527 -0.531 0.000 0.311 15 F C -0.456 175.380 175.800 0.060 0.000 1.141 15 F CA -0.495 57.551 58.000 0.077 0.000 0.939 15 F CB 1.349 40.359 39.000 0.015 0.000 1.325 15 F HN 0.566 nan 8.300 nan 0.000 0.453 16 T N -1.502 113.127 114.554 0.125 0.000 2.940 16 T HA 0.474 4.506 4.350 -0.529 0.000 0.288 16 T C -0.837 173.932 174.700 0.116 0.000 1.033 16 T CA -0.883 61.175 62.100 -0.071 0.000 1.033 16 T CB 1.672 70.384 68.868 -0.260 0.000 1.079 16 T HN 0.613 nan 8.240 nan 0.000 0.496 17 D N 1.536 121.968 120.400 0.054 0.000 2.362 17 D HA 0.115 4.438 4.640 -0.529 0.000 0.242 17 D C 0.833 177.150 176.300 0.028 0.000 1.132 17 D CA -0.216 53.837 54.000 0.088 0.000 0.907 17 D CB 1.206 42.049 40.800 0.071 0.000 1.195 17 D HN 0.666 nan 8.370 nan 0.000 0.429 18 E N 0.680 120.893 120.200 0.021 0.000 2.204 18 E HA -0.151 3.881 4.350 -0.529 0.000 0.195 18 E C 1.337 177.906 176.600 -0.051 0.000 0.990 18 E CA 0.931 57.320 56.400 -0.019 0.000 0.821 18 E CB -0.060 29.629 29.700 -0.019 0.000 0.750 18 E HN 0.433 nan 8.360 nan 0.000 0.477 19 N N -0.471 118.219 118.700 -0.017 0.000 2.120 19 N HA -0.097 4.326 4.740 -0.529 0.000 0.188 19 N C 1.378 176.824 175.510 -0.107 0.000 1.024 19 N CA 1.231 54.269 53.050 -0.020 0.000 0.852 19 N CB -0.039 38.514 38.487 0.109 0.000 1.003 19 N HN -0.059 nan 8.380 nan 0.000 0.424 20 S N 0.509 116.219 115.700 0.018 0.000 2.537 20 S HA -0.145 4.007 4.470 -0.529 0.000 0.240 20 S C 1.214 175.737 174.600 -0.128 0.000 0.981 20 S CA 0.448 58.694 58.200 0.076 0.000 0.948 20 S CB -0.320 62.897 63.200 0.029 0.000 0.759 20 S HN 0.321 nan 8.310 nan 0.000 0.531 21 D N 1.509 121.782 120.400 -0.211 0.000 2.177 21 D HA -0.185 4.137 4.640 -0.529 0.000 0.189 21 D C 1.680 177.850 176.300 -0.216 0.000 1.002 21 D CA 1.337 55.224 54.000 -0.187 0.000 0.845 21 D CB 0.026 40.720 40.800 -0.175 0.000 0.960 21 D HN 0.207 nan 8.370 nan 0.000 0.447 22 K N -1.020 119.145 120.400 -0.392 0.000 2.404 22 K HA 0.085 4.087 4.320 -0.529 0.000 0.194 22 K C -0.260 176.212 176.600 -0.214 0.000 1.023 22 K CA -0.210 55.898 56.287 -0.298 0.000 1.094 22 K CB 0.072 32.392 32.500 -0.300 0.000 0.841 22 K HN -0.041 nan 8.250 nan 0.000 0.523 23 F N -1.155 118.784 119.950 -0.018 0.000 2.380 23 F HA 0.157 4.366 4.527 -0.530 0.000 0.321 23 F C 1.580 177.373 175.800 -0.012 0.000 1.103 23 F CA -1.149 56.842 58.000 -0.016 0.000 1.067 23 F CB 0.449 39.434 39.000 -0.024 0.000 1.265 23 F HN -0.382 nan 8.300 nan 0.000 0.517 24 V N 0.381 120.423 119.914 0.214 0.000 2.488 24 V HA -0.064 3.739 4.120 -0.529 0.000 0.246 24 V C 0.993 177.149 176.094 0.103 0.000 1.046 24 V CA 1.350 63.720 62.300 0.118 0.000 1.053 24 V CB 0.152 32.023 31.823 0.080 0.000 0.679 24 V HN 0.649 nan 8.190 nan 0.000 0.458 25 S N 1.900 117.656 115.700 0.095 0.000 2.473 25 S HA 0.241 4.394 4.470 -0.529 0.000 0.312 25 S C -0.079 174.560 174.600 0.065 0.000 1.087 25 S CA -0.704 57.532 58.200 0.061 0.000 1.077 25 S CB -0.368 62.836 63.200 0.006 0.000 1.065 25 S HN 0.322 nan 8.310 nan 0.000 0.510 26 K N 3.865 124.295 120.400 0.051 0.000 2.350 26 K HA 0.234 4.236 4.320 -0.529 0.000 0.279 26 K C -0.109 176.399 176.600 -0.154 0.000 1.027 26 K CA -0.030 56.203 56.287 -0.091 0.000 0.969 26 K CB 0.654 33.000 32.500 -0.257 0.000 0.954 26 K HN 0.587 nan 8.250 nan 0.000 0.474 27 I N 4.039 124.493 120.570 -0.193 0.000 2.297 27 I HA 0.102 3.954 4.170 -0.529 0.000 0.291 27 I C -0.397 175.559 176.117 -0.269 0.000 1.033 27 I CA -0.581 60.629 61.300 -0.149 0.000 1.253 27 I CB 0.121 38.082 38.000 -0.065 0.000 1.396 27 I HN 0.337 nan 8.210 nan 0.000 0.476 28 Y N 6.276 126.507 120.300 -0.116 0.000 2.323 28 Y HA 0.499 4.731 4.550 -0.530 0.000 0.331 28 Y C 0.184 176.031 175.900 -0.088 0.000 1.092 28 Y CA -0.364 57.674 58.100 -0.103 0.000 1.150 28 Y CB 1.258 39.664 38.460 -0.090 0.000 1.200 28 Y HN 0.420 nan 8.280 nan 0.000 0.472 29 K N 3.312 123.651 120.400 -0.103 0.000 2.443 29 K HA 0.613 4.615 4.320 -0.529 0.000 0.251 29 K C -1.543 174.834 176.600 -0.372 0.000 0.972 29 K CA -0.920 55.194 56.287 -0.288 0.000 0.833 29 K CB 2.377 34.432 32.500 -0.742 0.000 1.317 29 K HN 0.509 nan 8.250 nan 0.000 0.441 30 F N -1.857 117.931 119.950 -0.270 0.000 2.603 30 F HA 0.771 4.979 4.527 -0.531 0.000 0.317 30 F C -0.736 175.047 175.800 -0.028 0.000 1.066 30 F CA -0.762 57.086 58.000 -0.253 0.000 0.941 30 F CB 1.997 40.801 39.000 -0.327 0.000 1.291 30 F HN 0.264 nan 8.300 nan 0.000 0.472 31 S N 0.682 116.554 115.700 0.288 0.000 2.570 31 S HA 0.886 5.039 4.470 -0.529 0.000 0.286 31 S C -1.171 173.603 174.600 0.291 0.000 1.099 31 S CA -0.289 58.055 58.200 0.241 0.000 0.913 31 S CB 1.799 65.140 63.200 0.236 0.000 1.085 31 S HN 1.199 nan 8.310 nan 0.000 0.480 32 S N 1.793 117.657 115.700 0.274 0.000 2.627 32 S HA 0.634 4.786 4.470 -0.529 0.000 0.268 32 S C -1.836 172.884 174.600 0.200 0.000 1.130 32 S CA -1.067 57.295 58.200 0.270 0.000 0.819 32 S CB 1.098 64.542 63.200 0.407 0.000 1.100 32 S HN 0.592 nan 8.310 nan 0.000 0.465 36 L N 5.083 126.218 121.223 -0.146 0.000 2.350 36 L HA 0.706 4.728 4.340 -0.529 0.000 0.275 36 L C 0.580 177.454 176.870 0.007 0.000 1.099 36 L CA -0.100 54.553 54.840 -0.311 0.000 0.808 36 L CB 1.557 43.499 42.059 -0.194 0.000 1.149 36 L HN 0.822 nan 8.230 nan 0.000 0.442 37 S N -0.690 115.163 115.700 0.255 0.000 2.911 37 S HA 0.252 4.404 4.470 -0.529 0.000 0.319 37 S C 0.506 175.286 174.600 0.300 0.000 1.154 37 S CA -0.348 58.009 58.200 0.261 0.000 0.857 37 S CB 1.259 64.611 63.200 0.252 0.000 1.279 37 S HN 0.742 nan 8.310 nan 0.000 0.593 38 D N 0.222 120.741 120.400 0.198 0.000 2.218 38 D HA -0.181 4.141 4.640 -0.529 0.000 0.204 38 D C 1.588 177.976 176.300 0.147 0.000 0.976 38 D CA 0.882 54.965 54.000 0.138 0.000 0.853 38 D CB -0.498 40.353 40.800 0.086 0.000 0.939 38 D HN 0.455 nan 8.370 nan 0.000 0.481 39 F N 2.322 122.296 119.950 0.041 0.000 2.147 39 F HA -0.247 3.964 4.527 -0.527 0.000 0.301 39 F C 2.057 177.767 175.800 -0.151 0.000 1.084 39 F CA 1.707 59.648 58.000 -0.098 0.000 1.268 39 F CB -0.330 38.538 39.000 -0.220 0.000 1.009 39 F HN 0.068 nan 8.300 nan 0.000 0.486 40 H N -0.621 118.482 119.070 0.054 0.000 2.539 40 H HA 0.392 4.627 4.556 -0.534 0.000 0.269 40 H C 0.904 176.201 175.328 -0.051 0.000 0.980 40 H CA 0.209 56.243 56.048 -0.024 0.000 1.152 40 H CB -0.419 29.408 29.762 0.108 0.000 1.407 40 H HN 0.229 nan 8.280 nan 0.000 0.564 41 A N 2.017 124.866 122.820 0.048 0.000 2.340 41 A HA 0.290 4.292 4.320 -0.529 0.000 0.268 41 A C 0.424 177.998 177.584 -0.015 0.000 1.100 41 A CA -0.626 51.427 52.037 0.026 0.000 0.803 41 A CB 0.536 19.546 19.000 0.017 0.000 1.043 41 A HN 0.346 nan 8.150 nan 0.000 0.488 42 Q N 1.530 121.337 119.800 0.011 0.000 2.240 42 Q HA 0.613 4.635 4.340 -0.529 0.000 0.260 42 Q C -2.502 173.506 176.000 0.013 0.000 1.018 42 Q CA -1.688 54.119 55.803 0.007 0.000 0.898 42 Q CB -0.215 28.535 28.738 0.021 0.000 1.301 42 Q HN 0.302 nan 8.270 nan 0.000 0.469 43 P HA -0.206 nan 4.420 nan 0.000 0.218 43 P C 0.254 177.556 177.300 0.003 0.000 1.146 43 P CA 1.419 64.522 63.100 0.004 0.000 0.820 43 P CB 0.209 31.915 31.700 0.010 0.000 0.778 44 Q N -2.328 117.493 119.800 0.034 0.000 2.280 44 Q HA 0.369 4.391 4.340 -0.529 0.000 0.201 44 Q C 1.290 177.177 176.000 -0.187 0.000 0.890 44 Q CA 0.673 56.481 55.803 0.009 0.000 0.947 44 Q CB -0.285 28.555 28.738 0.170 0.000 1.081 44 Q HN 0.211 nan 8.270 nan 0.000 0.502 45 G N -0.801 107.903 108.800 -0.161 0.000 2.157 45 G HA2 -0.259 3.383 3.960 -0.529 0.000 0.239 45 G HA3 -0.259 3.383 3.960 -0.529 0.000 0.239 45 G C -0.161 174.538 174.900 -0.335 0.000 0.982 45 G CA -0.332 44.611 45.100 -0.262 0.000 0.650 45 G HN 0.248 nan 8.290 nan 0.000 0.527 46 F N -0.438 119.501 119.950 -0.018 0.000 2.380 46 F HA 0.714 5.236 4.527 -0.008 0.000 0.319 46 F C 0.775 176.561 175.800 -0.023 0.000 1.113 46 F CA -1.265 56.720 58.000 -0.025 0.000 1.056 46 F CB 0.643 39.621 39.000 -0.036 0.000 1.289 46 F HN 0.056 nan 8.300 nan 0.000 0.515 47 L N 2.840 124.182 121.223 0.198 0.000 2.477 47 L HA 0.125 4.147 4.340 -0.529 0.000 0.272 47 L C 0.101 177.002 176.870 0.051 0.000 1.157 47 L CA -0.064 54.837 54.840 0.102 0.000 0.889 47 L CB -0.570 41.532 42.059 0.071 0.000 1.158 47 L HN 0.502 nan 8.230 nan 0.000 0.473 48 N N 3.528 122.248 118.700 0.034 0.000 2.492 48 N HA 0.080 4.502 4.740 -0.529 0.000 0.262 48 N C 1.105 176.578 175.510 -0.061 0.000 1.202 48 N CA 0.852 53.888 53.050 -0.023 0.000 0.926 48 N CB 1.616 40.080 38.487 -0.037 0.000 1.078 48 N HN 0.807 nan 8.380 nan 0.000 0.454 49 G N 2.383 111.090 108.800 -0.155 0.000 2.422 49 G HA2 -0.160 3.483 3.960 -0.529 0.000 0.218 49 G HA3 -0.160 3.483 3.960 -0.529 0.000 0.218 49 G C 1.306 176.214 174.900 0.015 0.000 1.140 49 G CA 0.772 45.733 45.100 -0.232 0.000 0.775 49 G HN 0.670 nan 8.290 nan 0.000 0.545 50 G N 1.148 109.951 108.800 0.004 0.000 2.442 50 G HA2 0.015 3.657 3.960 -0.529 0.000 0.219 50 G HA3 0.015 3.657 3.960 -0.529 0.000 0.219 50 G C 1.999 176.919 174.900 0.032 0.000 1.141 50 G CA 1.507 46.620 45.100 0.021 0.000 0.763 50 G HN 0.607 nan 8.290 nan 0.000 0.554 51 A N 0.753 123.592 122.820 0.032 0.000 1.873 51 A HA 0.042 4.045 4.320 -0.529 0.000 0.215 51 A C 2.719 180.381 177.584 0.130 0.000 1.186 51 A CA 2.198 54.292 52.037 0.094 0.000 0.616 51 A CB -0.609 18.486 19.000 0.159 0.000 0.823 51 A HN 0.308 nan 8.150 nan 0.000 0.442 52 S N -0.157 115.615 115.700 0.120 0.000 2.368 52 S HA -0.116 4.036 4.470 -0.529 0.000 0.225 52 S C 1.788 176.470 174.600 0.136 0.000 1.030 52 S CA 1.432 59.715 58.200 0.138 0.000 0.999 52 S CB -0.401 62.892 63.200 0.156 0.000 0.844 52 S HN 0.342 nan 8.310 nan 0.000 0.459 53 L N 1.763 123.069 121.223 0.138 0.000 2.012 53 L HA -0.082 3.940 4.340 -0.529 0.000 0.210 53 L C 2.668 179.578 176.870 0.067 0.000 1.073 53 L CA 1.883 56.784 54.840 0.102 0.000 0.748 53 L CB -1.505 40.610 42.059 0.093 0.000 0.891 53 L HN 0.316 nan 8.230 nan 0.000 0.431 54 A N -0.962 121.895 122.820 0.061 0.000 1.902 54 A HA -0.207 3.796 4.320 -0.529 0.000 0.217 54 A C 2.271 179.880 177.584 0.042 0.000 1.181 54 A CA 1.752 53.813 52.037 0.041 0.000 0.623 54 A CB -0.876 18.154 19.000 0.049 0.000 0.818 54 A HN 0.376 nan 8.150 nan 0.000 0.443 55 L N -0.151 121.119 121.223 0.078 0.000 2.042 55 L HA -0.106 3.916 4.340 -0.529 0.000 0.210 55 L C 2.584 179.491 176.870 0.061 0.000 1.076 55 L CA 2.373 57.262 54.840 0.081 0.000 0.749 55 L CB -0.809 41.326 42.059 0.127 0.000 0.893 55 L HN 0.331 nan 8.230 nan 0.000 0.432 56 A N -0.832 122.037 122.820 0.081 0.000 1.873 56 A HA -0.248 3.755 4.320 -0.529 0.000 0.215 56 A C 2.347 179.943 177.584 0.021 0.000 1.186 56 A CA 1.695 53.788 52.037 0.093 0.000 0.616 56 A CB -0.775 18.289 19.000 0.106 0.000 0.823 56 A HN 0.617 nan 8.150 nan 0.000 0.442 57 E N -0.364 119.834 120.200 -0.003 0.000 2.106 57 E HA -0.142 3.890 4.350 -0.529 0.000 0.192 57 E C 1.838 178.373 176.600 -0.108 0.000 0.984 57 E CA 1.172 57.544 56.400 -0.046 0.000 0.806 57 E CB -0.187 29.483 29.700 -0.050 0.000 0.750 57 E HN 0.675 nan 8.360 nan 0.000 0.458 58 I N 0.682 121.186 120.570 -0.111 0.000 2.233 58 I HA -0.225 3.628 4.170 -0.529 0.000 0.243 58 I C 2.673 178.612 176.117 -0.297 0.000 1.093 58 I CA 1.554 62.755 61.300 -0.166 0.000 1.380 58 I CB -0.411 37.516 38.000 -0.121 0.000 1.067 58 I HN 0.275 nan 8.210 nan 0.000 0.413 59 T N -0.743 113.614 114.554 -0.327 0.000 2.821 59 T HA -0.039 3.993 4.350 -0.529 0.000 0.267 59 T C 2.015 176.151 174.700 -0.939 0.000 1.046 59 T CA 0.880 62.619 62.100 -0.601 0.000 1.139 59 T CB -0.475 68.144 68.868 -0.416 0.000 0.871 59 T HN 0.309 nan 8.240 nan 0.000 0.454 60 A N 2.311 124.714 122.820 -0.694 0.000 1.902 60 A HA 0.366 4.368 4.320 -0.529 0.000 0.217 60 A C 1.837 179.160 177.584 -0.434 0.000 1.181 60 A CA 1.109 52.692 52.037 -0.756 0.000 0.623 60 A CB -1.558 17.260 19.000 -0.303 0.000 0.818 60 A HN 0.718 nan 8.150 nan 0.000 0.443 64 S N 1.494 117.373 115.700 0.299 0.000 2.359 64 S HA -0.171 3.982 4.470 -0.529 0.000 0.224 64 S C 1.783 176.585 174.600 0.337 0.000 1.035 64 S CA 1.813 60.348 58.200 0.559 0.000 1.018 64 S CB -0.404 63.191 63.200 0.657 0.000 0.876 64 S HN 0.614 nan 8.310 nan 0.000 0.448 65 N N 1.836 120.614 118.700 0.130 0.000 2.120 65 N HA -0.011 4.412 4.740 -0.529 0.000 0.188 65 N C 1.783 177.222 175.510 -0.119 0.000 1.024 65 N CA 1.289 54.291 53.050 -0.081 0.000 0.852 65 N CB -0.686 37.719 38.487 -0.138 0.000 1.003 65 N HN 0.412 nan 8.380 nan 0.000 0.424 66 A N 1.022 123.846 122.820 0.008 0.000 1.902 66 A HA -0.066 3.936 4.320 -0.529 0.000 0.217 66 A C 2.331 179.921 177.584 0.010 0.000 1.181 66 A CA 0.923 52.981 52.037 0.035 0.000 0.623 66 A CB -0.645 18.445 19.000 0.150 0.000 0.818 66 A HN 0.227 nan 8.150 nan 0.000 0.443 67 I N -0.486 120.105 120.570 0.035 0.000 2.179 67 I HA -0.191 3.661 4.170 -0.529 0.000 0.242 67 I C 2.687 178.740 176.117 -0.107 0.000 1.088 67 I CA 1.201 62.476 61.300 -0.043 0.000 1.357 67 I CB -0.559 37.347 38.000 -0.156 0.000 1.051 67 I HN 0.400 nan 8.210 nan 0.000 0.409 68 G N 0.158 108.800 108.800 -0.263 0.000 2.394 68 G HA2 -0.198 3.444 3.960 -0.529 0.000 0.214 68 G HA3 -0.198 3.444 3.960 -0.529 0.000 0.214 68 G C 0.709 175.269 174.900 -0.566 0.000 1.176 68 G CA 0.737 45.311 45.100 -0.877 0.000 0.786 68 G HN 0.551 nan 8.290 nan 0.000 0.533 69 S N -1.305 114.142 115.700 -0.420 0.000 3.310 69 S HA 0.126 4.279 4.470 -0.529 0.000 0.431 69 S C 1.496 175.930 174.600 -0.278 0.000 0.807 69 S CA 0.980 59.011 58.200 -0.282 0.000 1.358 69 S CB -1.779 61.335 63.200 -0.144 0.000 1.027 69 S HN 2.446 nan 8.310 nan 0.000 0.666 70 G N 2.909 111.511 108.800 -0.330 0.000 2.377 70 G HA2 -0.429 3.213 3.960 -0.529 0.000 0.250 70 G HA3 -0.429 3.213 3.960 -0.529 0.000 0.250 70 G C 0.853 175.662 174.900 -0.152 0.000 1.039 70 G CA 0.989 45.982 45.100 -0.178 0.000 0.625 70 G HN 0.874 nan 8.290 nan 0.000 0.526 71 Q N -0.742 118.901 119.800 -0.262 0.000 2.061 71 Q HA 0.106 4.128 4.340 -0.529 0.000 0.204 71 Q C 1.007 176.985 176.000 -0.038 0.000 0.984 71 Q CA 1.877 57.580 55.803 -0.167 0.000 0.846 71 Q CB -0.055 28.547 28.738 -0.227 0.000 0.902 71 Q HN 0.979 nan 8.270 nan 0.000 0.421 72 Y N -4.304 115.963 120.300 -0.055 0.000 2.638 72 Y HA 0.592 4.824 4.550 -0.530 0.000 0.335 72 Y C -1.288 174.549 175.900 -0.105 0.000 1.155 72 Y CA -2.027 56.069 58.100 -0.007 0.000 1.046 72 Y CB 0.662 39.106 38.460 -0.026 0.000 1.303 72 Y HN -0.228 nan 8.280 nan 0.000 0.460 73 F N 1.156 121.251 119.950 0.243 0.000 2.508 73 F HA 0.828 5.037 4.527 -0.530 0.000 0.325 73 F C 0.105 176.033 175.800 0.212 0.000 1.090 73 F CA -0.901 57.211 58.000 0.186 0.000 0.945 73 F CB 2.230 41.295 39.000 0.108 0.000 1.156 73 F HN 0.843 nan 8.300 nan 0.000 0.463 74 A N 3.531 126.563 122.820 0.353 0.000 2.305 74 A HA 0.691 4.693 4.320 -0.529 0.000 0.322 74 A C -1.696 176.066 177.584 0.296 0.000 1.187 74 A CA -0.382 51.813 52.037 0.264 0.000 0.825 74 A CB 0.453 19.586 19.000 0.222 0.000 1.164 74 A HN 0.656 nan 8.150 nan 0.000 0.498 75 F N 1.899 121.904 119.950 0.091 0.000 2.518 75 F HA 0.582 4.792 4.527 -0.528 0.000 0.323 75 F C 0.725 176.559 175.800 0.057 0.000 1.129 75 F CA -0.384 57.657 58.000 0.068 0.000 0.920 75 F CB 1.646 40.677 39.000 0.052 0.000 1.160 75 F HN 0.740 nan 8.300 nan 0.000 0.440 76 G N 4.656 113.195 108.800 -0.434 0.000 2.248 76 G HA2 0.101 3.743 3.960 -0.529 0.000 0.260 76 G HA3 0.101 3.743 3.960 -0.529 0.000 0.260 76 G C 0.122 174.945 174.900 -0.129 0.000 1.214 76 G CA -0.003 44.940 45.100 -0.261 0.000 0.979 76 G HN 0.910 nan 8.290 nan 0.000 0.454 77 Q N 1.385 121.218 119.800 0.054 0.000 2.442 77 Q HA 0.231 4.253 4.340 -0.529 0.000 0.228 77 Q C 0.649 176.691 176.000 0.068 0.000 0.902 77 Q CA 0.400 56.275 55.803 0.119 0.000 0.933 77 Q CB 0.600 29.417 28.738 0.131 0.000 1.071 77 Q HN 0.509 nan 8.270 nan 0.000 0.562 78 S N 0.012 115.743 115.700 0.052 0.000 2.541 78 S HA 0.602 4.754 4.470 -0.529 0.000 0.271 78 S C -1.835 172.790 174.600 0.042 0.000 1.133 78 S CA -0.647 57.579 58.200 0.044 0.000 0.876 78 S CB 1.829 65.058 63.200 0.049 0.000 1.105 78 S HN 0.338 nan 8.310 nan 0.000 0.470 79 I N 3.424 124.013 120.570 0.031 0.000 2.649 79 I HA 0.476 4.329 4.170 -0.529 0.000 0.289 79 I C -1.761 174.367 176.117 0.018 0.000 1.222 79 I CA -0.444 60.875 61.300 0.031 0.000 1.046 79 I CB 1.826 39.839 38.000 0.022 0.000 1.272 79 I HN 0.791 nan 8.210 nan 0.000 0.425 80 N N 5.445 124.154 118.700 0.016 0.000 2.296 80 N HA 0.841 5.264 4.740 -0.529 0.000 0.294 80 N C -1.428 174.064 175.510 -0.031 0.000 1.033 80 N CA -0.294 52.752 53.050 -0.008 0.000 0.839 80 N CB 2.140 40.626 38.487 -0.002 0.000 1.395 80 N HN 0.695 nan 8.380 nan 0.000 0.479 81 A N 2.800 125.569 122.820 -0.084 0.000 2.414 81 A HA 0.599 4.601 4.320 -0.529 0.000 0.306 81 A C -1.369 176.063 177.584 -0.253 0.000 1.054 81 A CA -0.840 51.095 52.037 -0.170 0.000 0.724 81 A CB 1.080 19.939 19.000 -0.234 0.000 1.267 81 A HN 0.731 nan 8.150 nan 0.000 0.418 82 N N 1.893 120.450 118.700 -0.238 0.000 2.399 82 N HA 0.272 4.695 4.740 -0.529 0.000 0.280 82 N C -1.474 173.908 175.510 -0.214 0.000 1.008 82 N CA -0.400 52.526 53.050 -0.206 0.000 0.894 82 N CB 1.201 39.636 38.487 -0.086 0.000 1.273 82 N HN 0.641 nan 8.380 nan 0.000 0.486 83 H N 3.389 122.454 119.070 -0.007 0.000 2.782 83 H HA 0.149 4.392 4.556 -0.520 0.000 0.285 83 H C 0.880 176.191 175.328 -0.029 0.000 1.093 83 H CA -0.435 55.603 56.048 -0.017 0.000 1.410 83 H CB 1.482 31.229 29.762 -0.024 0.000 1.439 83 H HN 0.379 nan 8.280 nan 0.000 0.469 84 L N 2.603 123.872 121.223 0.078 0.000 2.145 84 L HA 0.081 4.103 4.340 -0.529 0.000 0.201 84 L C 0.429 177.300 176.870 0.002 0.000 1.075 84 L CA 1.001 55.856 54.840 0.025 0.000 0.773 84 L CB -0.566 41.501 42.059 0.014 0.000 0.936 84 L HN 0.449 nan 8.230 nan 0.000 0.451 85 N N -0.468 118.230 118.700 -0.004 0.000 2.225 85 N HA 0.396 4.819 4.740 -0.529 0.000 0.298 85 N C -2.611 172.853 175.510 -0.076 0.000 1.076 85 N CA -1.187 51.838 53.050 -0.041 0.000 0.792 85 N CB 2.283 40.755 38.487 -0.024 0.000 1.498 85 N HN -0.067 nan 8.380 nan 0.000 0.474 86 P HA 0.157 nan 4.420 nan 0.000 0.275 86 P C -1.175 176.090 177.300 -0.060 0.000 1.227 86 P CA -0.207 62.738 63.100 -0.259 0.000 0.781 86 P CB 0.999 32.323 31.700 -0.627 0.000 0.906 87 K N 2.731 123.156 120.400 0.041 0.000 2.394 87 K HA 0.269 4.271 4.320 -0.529 0.000 0.260 87 K C -0.259 176.515 176.600 0.289 0.000 0.967 87 K CA -0.787 55.574 56.287 0.122 0.000 0.855 87 K CB 0.849 33.378 32.500 0.048 0.000 1.101 87 K HN 0.217 nan 8.250 nan 0.000 0.433 88 K N 3.508 124.068 120.400 0.267 0.000 2.451 88 K HA 0.018 4.020 4.320 -0.529 0.000 0.280 88 K C -0.604 176.020 176.600 0.040 0.000 1.020 88 K CA -0.115 56.241 56.287 0.114 0.000 1.008 88 K CB 0.363 32.868 32.500 0.009 0.000 0.917 88 K HN 0.742 nan 8.250 nan 0.000 0.478 89 C N 7.101 126.402 119.300 0.002 0.000 2.645 89 C HA 0.130 4.272 4.460 -0.529 0.000 0.451 89 C C -0.609 174.383 174.990 0.002 0.000 1.018 89 C CA -0.030 58.998 59.018 0.018 0.000 1.180 89 C CB -2.224 25.537 27.740 0.035 0.000 1.563 89 C HN 0.834 nan 8.230 nan 0.000 0.551 90 E N 2.457 122.653 120.200 -0.007 0.000 2.401 90 E HA 0.572 4.604 4.350 -0.529 0.000 0.280 90 E C 0.357 176.950 176.600 -0.011 0.000 1.039 90 E CA -0.250 56.148 56.400 -0.003 0.000 0.814 90 E CB 0.636 30.331 29.700 -0.009 0.000 1.275 90 E HN 0.644 nan 8.360 nan 0.000 0.448 91 G N 0.904 109.720 108.800 0.026 0.000 2.536 91 G HA2 -0.200 3.443 3.960 -0.529 0.000 0.280 91 G HA3 -0.200 3.443 3.960 -0.529 0.000 0.280 91 G C -0.330 174.662 174.900 0.154 0.000 1.152 91 G CA 0.771 45.915 45.100 0.074 0.000 0.970 91 G HN 1.325 nan 8.290 nan 0.000 0.549 92 F N -1.222 118.716 119.950 -0.020 0.000 2.686 92 F HA 0.777 4.989 4.527 -0.525 0.000 0.311 92 F C -0.196 175.600 175.800 -0.007 0.000 1.128 92 F CA -0.746 57.238 58.000 -0.026 0.000 0.946 92 F CB 1.276 40.270 39.000 -0.011 0.000 1.336 92 F HN 1.215 nan 8.300 nan 0.000 0.457 93 V N -0.108 119.899 119.914 0.154 0.000 2.960 93 V HA 0.679 4.482 4.120 -0.529 0.000 0.315 93 V C -1.110 175.143 176.094 0.265 0.000 1.087 93 V CA -1.004 61.354 62.300 0.098 0.000 0.982 93 V CB 1.693 33.551 31.823 0.058 0.000 1.039 93 V HN 0.879 nan 8.190 nan 0.000 0.437 94 N N 1.248 120.068 118.700 0.199 0.000 2.443 94 N HA 0.769 5.191 4.740 -0.529 0.000 0.295 94 N C -0.542 175.056 175.510 0.147 0.000 1.076 94 N CA -0.134 53.035 53.050 0.198 0.000 0.919 94 N CB 1.814 40.406 38.487 0.174 0.000 1.176 94 N HN 1.188 nan 8.380 nan 0.000 0.487 95 A N 2.168 125.090 122.820 0.169 0.000 2.311 95 A HA 0.599 4.602 4.320 -0.529 0.000 0.306 95 A C -0.452 177.179 177.584 0.078 0.000 1.189 95 A CA -0.694 51.441 52.037 0.163 0.000 0.791 95 A CB 0.564 19.724 19.000 0.267 0.000 1.172 95 A HN 0.647 nan 8.150 nan 0.000 0.481 96 R N 1.517 121.948 120.500 -0.115 0.000 2.561 96 R HA 0.634 4.656 4.340 -0.529 0.000 0.297 96 R C -0.082 175.838 176.300 -0.633 0.000 0.969 96 R CA -0.548 55.338 56.100 -0.358 0.000 0.879 96 R CB 2.567 32.790 30.300 -0.128 0.000 1.178 96 R HN 0.791 nan 8.270 nan 0.000 0.445 97 G N 1.838 109.896 108.800 -1.237 0.000 2.448 97 G HA2 0.582 4.224 3.960 -0.529 0.000 0.324 97 G HA3 0.582 4.224 3.960 -0.529 0.000 0.324 97 G C -1.733 173.077 174.900 -0.150 0.000 1.203 97 G CA -0.473 44.115 45.100 -0.854 0.000 0.954 97 G HN 0.342 nan 8.290 nan 0.000 0.480 98 L N 1.808 123.137 121.223 0.178 0.000 2.381 98 L HA 0.634 4.656 4.340 -0.529 0.000 0.274 98 L C -0.896 176.026 176.870 0.088 0.000 0.988 98 L CA -1.016 53.908 54.840 0.140 0.000 0.824 98 L CB 1.936 44.008 42.059 0.021 0.000 1.263 98 L HN 0.424 nan 8.230 nan 0.000 0.410 99 L N 5.709 126.766 121.223 -0.277 0.000 2.385 99 L HA 0.284 4.307 4.340 -0.529 0.000 0.281 99 L C 0.384 177.033 176.870 -0.369 0.000 1.106 99 L CA 0.573 54.937 54.840 -0.793 0.000 0.856 99 L CB 0.441 41.798 42.059 -1.171 0.000 1.186 99 L HN 0.825 nan 8.230 nan 0.000 0.453 100 L N 3.579 124.634 121.223 -0.280 0.000 2.270 100 L HA 0.155 4.177 4.340 -0.529 0.000 0.210 100 L C 0.819 177.599 176.870 -0.150 0.000 1.104 100 L CA 0.474 55.223 54.840 -0.152 0.000 0.804 100 L CB -0.242 41.766 42.059 -0.084 0.000 0.937 100 L HN 0.568 nan 8.230 nan 0.000 0.450 101 K N 0.514 120.792 120.400 -0.204 0.000 2.581 101 K HA 0.179 4.181 4.320 -0.529 0.000 0.249 101 K C -1.095 175.405 176.600 -0.168 0.000 0.966 101 K CA -0.475 55.728 56.287 -0.141 0.000 0.811 101 K CB 1.440 33.892 32.500 -0.079 0.000 1.223 101 K HN -0.252 nan 8.250 nan 0.000 0.438 102 N N 2.895 121.527 118.700 -0.114 0.000 3.234 102 N HA 0.231 4.653 4.740 -0.529 0.000 0.272 102 N C -0.473 175.059 175.510 0.037 0.000 1.254 102 N CA -0.130 52.891 53.050 -0.049 0.000 1.087 102 N CB 0.833 39.274 38.487 -0.076 0.000 1.356 102 N HN 0.739 nan 8.380 nan 0.000 0.511 103 G N 0.885 109.713 108.800 0.046 0.000 2.580 103 G HA2 0.111 3.753 3.960 -0.529 0.000 0.278 103 G HA3 0.111 3.753 3.960 -0.529 0.000 0.278 103 G C 0.837 175.699 174.900 -0.063 0.000 1.212 103 G CA -0.339 44.752 45.100 -0.014 0.000 0.939 103 G HN 0.404 nan 8.290 nan 0.000 0.513 104 K N -0.670 119.687 120.400 -0.071 0.000 2.103 104 K HA -0.026 3.976 4.320 -0.529 0.000 0.204 104 K C 2.301 178.794 176.600 -0.177 0.000 1.052 104 K CA 1.247 57.475 56.287 -0.097 0.000 0.945 104 K CB 0.145 32.615 32.500 -0.050 0.000 0.722 104 K HN 0.464 nan 8.250 nan 0.000 0.443 105 R N -1.484 118.924 120.500 -0.153 0.000 2.419 105 R HA 0.315 4.337 4.340 -0.529 0.000 0.235 105 R C -0.357 175.835 176.300 -0.180 0.000 0.899 105 R CA -0.091 55.910 56.100 -0.166 0.000 1.048 105 R CB -0.218 30.028 30.300 -0.090 0.000 1.182 105 R HN -0.040 nan 8.270 nan 0.000 0.544 106 N N 0.088 118.694 118.700 -0.158 0.000 2.225 106 N HA 0.310 4.732 4.740 -0.529 0.000 0.298 106 N C -1.515 173.955 175.510 -0.066 0.000 1.076 106 N CA -0.749 52.237 53.050 -0.107 0.000 0.792 106 N CB 1.763 40.231 38.487 -0.031 0.000 1.498 106 N HN 0.145 nan 8.380 nan 0.000 0.474 107 H N 0.244 119.266 119.070 -0.080 0.000 2.459 107 H HA 0.444 4.682 4.556 -0.530 0.000 0.332 107 H C -0.837 174.433 175.328 -0.097 0.000 1.094 107 H CA -0.958 55.009 56.048 -0.136 0.000 1.224 107 H CB 1.654 31.370 29.762 -0.077 0.000 1.449 107 H HN 0.093 nan 8.280 nan 0.000 0.484 108 V N 4.170 124.033 119.914 -0.086 0.000 2.350 108 V HA 0.114 3.916 4.120 -0.529 0.000 0.285 108 V C -0.852 175.155 176.094 -0.145 0.000 1.014 108 V CA -0.784 61.492 62.300 -0.039 0.000 0.831 108 V CB 0.457 32.264 31.823 -0.026 0.000 1.000 108 V HN 0.683 nan 8.190 nan 0.000 0.433 109 W N 2.395 123.745 121.300 0.084 0.000 2.469 109 W HA 0.529 4.872 4.660 -0.528 0.000 0.320 109 W C 0.403 176.961 176.519 0.064 0.000 1.086 109 W CA -0.412 56.989 57.345 0.095 0.000 1.211 109 W CB 1.255 30.830 29.460 0.192 0.000 1.298 109 W HN 0.519 nan 8.180 nan 0.000 0.525 110 E N 4.277 124.644 120.200 0.278 0.000 2.109 110 E HA 0.430 4.462 4.350 -0.529 0.000 0.278 110 E C -1.136 175.550 176.600 0.144 0.000 0.954 110 E CA -0.370 56.126 56.400 0.159 0.000 0.779 110 E CB 0.561 30.306 29.700 0.075 0.000 1.093 110 E HN 0.459 nan 8.360 nan 0.000 0.401 111 I N 4.734 125.374 120.570 0.117 0.000 2.418 111 I HA 0.294 4.147 4.170 -0.529 0.000 0.287 111 I C -0.306 175.833 176.117 0.036 0.000 1.008 111 I CA -0.744 60.592 61.300 0.060 0.000 1.104 111 I CB 1.763 39.851 38.000 0.147 0.000 1.264 111 I HN 0.280 nan 8.210 nan 0.000 0.438 112 K N 7.088 127.487 120.400 -0.002 0.000 2.265 112 K HA 0.614 4.616 4.320 -0.529 0.000 0.267 112 K C -0.887 175.732 176.600 0.032 0.000 0.994 112 K CA -0.550 55.746 56.287 0.015 0.000 0.860 112 K CB 2.065 34.567 32.500 0.004 0.000 1.099 112 K HN 0.480 nan 8.250 nan 0.000 0.448 113 I N 2.049 122.651 120.570 0.053 0.000 2.321 113 I HA 0.179 4.032 4.170 -0.529 0.000 0.291 113 I C 0.161 176.309 176.117 0.051 0.000 0.998 113 I CA -0.201 61.140 61.300 0.069 0.000 1.227 113 I CB 1.796 39.852 38.000 0.094 0.000 1.368 113 I HN 0.475 nan 8.210 nan 0.000 0.466 114 T N 4.325 118.907 114.554 0.046 0.000 2.900 114 T HA 0.308 4.341 4.350 -0.529 0.000 0.295 114 T C -0.777 173.921 174.700 -0.004 0.000 1.044 114 T CA -0.685 61.429 62.100 0.023 0.000 0.995 114 T CB 1.377 70.261 68.868 0.027 0.000 1.072 114 T HN 0.711 nan 8.240 nan 0.000 0.473 115 D N 1.361 121.735 120.400 -0.044 0.000 2.447 115 D HA 0.144 4.466 4.640 -0.529 0.000 0.265 115 D C 1.336 177.521 176.300 -0.192 0.000 1.250 115 D CA -0.451 53.472 54.000 -0.128 0.000 1.046 115 D CB 0.514 41.246 40.800 -0.113 0.000 1.095 115 D HN 0.565 nan 8.370 nan 0.000 0.555 116 E N -0.311 119.655 120.200 -0.390 0.000 2.401 116 E HA -0.185 3.848 4.350 -0.529 0.000 0.199 116 E C 0.194 176.714 176.600 -0.134 0.000 1.023 116 E CA 0.637 56.784 56.400 -0.421 0.000 0.859 116 E CB -0.560 28.697 29.700 -0.737 0.000 0.780 116 E HN 0.403 nan 8.360 nan 0.000 0.523 117 N N 1.049 119.688 118.700 -0.101 0.000 2.235 117 N HA -0.011 4.411 4.740 -0.529 0.000 0.209 117 N C -0.369 175.128 175.510 -0.021 0.000 1.122 117 N CA 0.101 53.126 53.050 -0.043 0.000 0.845 117 N CB 0.551 39.014 38.487 -0.040 0.000 1.004 117 N HN 0.082 nan 8.380 nan 0.000 0.499 118 E N -0.899 119.289 120.200 -0.019 0.000 3.496 118 E HA -0.139 3.894 4.350 -0.529 0.000 0.300 118 E C -0.559 176.039 176.600 -0.003 0.000 0.877 118 E CA 0.678 57.078 56.400 0.000 0.000 1.050 118 E CB -2.400 27.307 29.700 0.012 0.000 1.532 118 E HN 0.225 nan 8.360 nan 0.000 0.447 119 T N 1.711 116.257 114.554 -0.014 0.000 2.834 119 T HA 0.257 4.290 4.350 -0.529 0.000 0.298 119 T C 0.604 175.302 174.700 -0.004 0.000 0.966 119 T CA -0.495 61.599 62.100 -0.010 0.000 1.141 119 T CB 0.683 69.542 68.868 -0.015 0.000 0.905 119 T HN 0.081 nan 8.240 nan 0.000 0.535 120 L N 5.545 126.769 121.223 0.003 0.000 2.500 120 L HA 0.133 4.155 4.340 -0.529 0.000 0.272 120 L C 0.756 177.634 176.870 0.014 0.000 1.149 120 L CA 0.274 55.120 54.840 0.010 0.000 0.897 120 L CB -0.179 41.886 42.059 0.010 0.000 1.178 120 L HN 0.585 nan 8.230 nan 0.000 0.473 121 I N 1.802 122.387 120.570 0.025 0.000 2.685 121 I HA 0.159 4.011 4.170 -0.529 0.000 0.251 121 I C 0.532 176.693 176.117 0.073 0.000 1.102 121 I CA 0.607 61.928 61.300 0.036 0.000 1.442 121 I CB -0.506 37.515 38.000 0.034 0.000 1.194 121 I HN 0.551 nan 8.210 nan 0.000 0.448 122 S N 0.546 116.296 115.700 0.084 0.000 2.548 122 S HA 0.450 4.603 4.470 -0.529 0.000 0.276 122 S C -0.635 173.993 174.600 0.046 0.000 1.129 122 S CA -0.539 57.718 58.200 0.096 0.000 0.931 122 S CB 2.865 66.184 63.200 0.200 0.000 1.068 122 S HN 0.190 nan 8.310 nan 0.000 0.480 123 Q N 2.505 122.311 119.800 0.009 0.000 2.307 123 Q HA 0.735 4.758 4.340 -0.529 0.000 0.262 123 Q C -1.502 174.495 176.000 -0.005 0.000 0.961 123 Q CA -0.270 55.537 55.803 0.007 0.000 0.882 123 Q CB 0.651 29.389 28.738 -0.000 0.000 1.264 123 Q HN 0.695 nan 8.270 nan 0.000 0.446 124 I N 2.954 123.539 120.570 0.025 0.000 2.569 124 I HA 0.378 4.230 4.170 -0.529 0.000 0.290 124 I C -0.825 175.335 176.117 0.072 0.000 1.088 124 I CA -0.846 60.474 61.300 0.034 0.000 1.047 124 I CB 2.681 40.714 38.000 0.054 0.000 1.237 124 I HN 0.550 nan 8.210 nan 0.000 0.421 125 T N 5.078 119.672 114.554 0.067 0.000 2.797 125 T HA 0.562 4.594 4.350 -0.529 0.000 0.279 125 T C -0.415 174.355 174.700 0.116 0.000 0.991 125 T CA -0.486 61.675 62.100 0.101 0.000 0.979 125 T CB 1.986 70.895 68.868 0.069 0.000 0.943 125 T HN 0.195 nan 8.240 nan 0.000 0.444 126 V N 3.858 123.883 119.914 0.184 0.000 2.487 126 V HA 0.458 4.260 4.120 -0.529 0.000 0.298 126 V C -0.254 175.969 176.094 0.215 0.000 1.028 126 V CA -0.824 61.585 62.300 0.183 0.000 0.860 126 V CB 1.927 33.869 31.823 0.198 0.000 0.991 126 V HN 0.707 nan 8.190 nan 0.000 0.427 127 V N 4.810 124.811 119.914 0.146 0.000 2.370 127 V HA 0.463 4.266 4.120 -0.529 0.000 0.279 127 V C -0.080 176.098 176.094 0.140 0.000 1.029 127 V CA -0.700 61.682 62.300 0.136 0.000 0.870 127 V CB 1.467 33.340 31.823 0.083 0.000 0.984 127 V HN 0.830 nan 8.190 nan 0.000 0.451 128 N N 2.986 121.792 118.700 0.177 0.000 2.443 128 N HA 0.659 5.082 4.740 -0.529 0.000 0.295 128 N C -0.088 175.474 175.510 0.086 0.000 1.076 128 N CA -0.273 52.868 53.050 0.152 0.000 0.919 128 N CB 2.089 40.708 38.487 0.220 0.000 1.176 128 N HN 0.809 nan 8.380 nan 0.000 0.487 129 A N 1.720 124.611 122.820 0.119 0.000 2.331 129 A HA 0.491 4.493 4.320 -0.529 0.000 0.283 129 A C -0.557 177.038 177.584 0.019 0.000 1.142 129 A CA -0.372 51.706 52.037 0.068 0.000 0.812 129 A CB 0.120 19.198 19.000 0.130 0.000 1.074 129 A HN 0.477 nan 8.150 nan 0.000 0.497 130 L N 3.214 124.368 121.223 -0.115 0.000 2.265 130 L HA 0.397 4.419 4.340 -0.529 0.000 0.289 130 L C -0.204 176.628 176.870 -0.064 0.000 1.033 130 L CA -0.043 54.670 54.840 -0.211 0.000 0.814 130 L CB 1.207 42.891 42.059 -0.625 0.000 1.203 130 L HN 0.413 nan 8.230 nan 0.000 0.423 131 V N 6.729 126.691 119.914 0.080 0.000 2.394 131 V HA 0.441 4.244 4.120 -0.529 0.000 0.282 131 V C -1.692 174.507 176.094 0.176 0.000 1.031 131 V CA -1.660 60.702 62.300 0.102 0.000 0.881 131 V CB 1.367 33.250 31.823 0.101 0.000 0.982 131 V HN 0.619 nan 8.190 nan 0.000 0.451 132 P HA 0.000 nan 4.420 nan 0.000 0.216 132 P CA 0.000 63.179 63.100 0.131 0.000 0.800 132 P CB 0.000 31.743 31.700 0.072 0.000 0.726