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 2vxw_1_A DATA FIRST_RESID 0 DATA SEQUENCE FSPLSSQSSA ccFAYIARPL PRAHIKEYFY TSGKcSNPAV VFVTRKNRQV DATA SEQUENCE cANPEKKWVR EYINSLEMS 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 0 F HA 0.000 nan 4.527 nan 0.000 0.000 0 F C 0.000 175.798 175.800 -0.003 0.000 0.000 0 F CA 0.000 57.998 58.000 -0.003 0.000 0.000 0 F CB 0.000 38.999 39.000 -0.002 0.000 0.000 1 S N 1.217 117.048 115.700 0.218 0.000 2.617 1 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 1 S C -2.453 172.198 174.600 0.085 0.000 1.189 1 S CA -1.032 57.233 58.200 0.108 0.000 1.036 1 S CB 1.223 64.463 63.200 0.067 0.000 1.014 1 S HN 0.190 nan 8.310 nan 0.000 0.522 2 P HA 0.265 nan 4.420 nan 0.000 0.271 2 P C 0.178 177.509 177.300 0.053 0.000 1.216 2 P CA -0.264 62.863 63.100 0.046 0.000 0.776 2 P CB 0.429 32.148 31.700 0.032 0.000 0.881 3 L N 0.100 121.346 121.223 0.039 0.000 2.478 3 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 3 L C 1.017 177.898 176.870 0.018 0.000 1.140 3 L CA 0.804 55.662 54.840 0.030 0.000 0.842 3 L CB -0.073 41.997 42.059 0.018 0.000 0.953 3 L HN 0.378 nan 8.230 nan 0.000 0.452 4 S N -1.589 114.121 115.700 0.017 0.000 2.556 4 S HA 0.316 4.786 4.470 -0.000 0.000 0.271 4 S C 0.449 175.056 174.600 0.012 0.000 1.135 4 S CA -0.285 57.920 58.200 0.009 0.000 0.858 4 S CB 1.782 64.982 63.200 -0.000 0.000 1.114 4 S HN 0.095 nan 8.310 nan 0.000 0.468 5 S N 2.299 118.005 115.700 0.009 0.000 2.554 5 S HA 0.314 4.784 4.470 -0.000 0.000 0.226 5 S C 0.257 174.862 174.600 0.007 0.000 0.980 5 S CA -0.422 57.784 58.200 0.011 0.000 0.939 5 S CB -0.174 63.033 63.200 0.012 0.000 0.832 5 S HN 0.707 nan 8.310 nan 0.000 0.486 6 Q N 2.366 122.167 119.800 0.002 0.000 2.312 6 Q HA 0.430 4.770 4.340 -0.000 0.000 0.236 6 Q C 0.269 176.271 176.000 0.003 0.000 0.965 6 Q CA -0.376 55.426 55.803 -0.001 0.000 0.894 6 Q CB 1.073 29.804 28.738 -0.012 0.000 1.225 6 Q HN 0.574 nan 8.270 nan 0.000 0.478 7 S N 0.360 116.064 115.700 0.006 0.000 2.608 7 S HA 0.372 4.841 4.470 -0.000 0.000 0.261 7 S C -0.160 174.446 174.600 0.010 0.000 1.314 7 S CA -0.688 57.522 58.200 0.017 0.000 0.992 7 S CB 1.170 64.386 63.200 0.026 0.000 0.935 7 S HN 0.432 nan 8.310 nan 0.000 0.564 8 S N 0.373 116.090 115.700 0.028 0.000 2.536 8 S HA 0.730 5.200 4.470 -0.000 0.000 0.287 8 S C -0.384 174.253 174.600 0.062 0.000 1.101 8 S CA -0.583 57.633 58.200 0.027 0.000 0.950 8 S CB 1.570 64.788 63.200 0.030 0.000 1.056 8 S HN 1.128 nan 8.310 nan 0.000 0.481 9 A N 1.707 124.581 122.820 0.091 0.000 2.409 9 A HA 0.564 4.884 4.320 -0.000 0.000 0.267 9 A C -0.092 177.556 177.584 0.108 0.000 1.127 9 A CA -0.246 51.877 52.037 0.144 0.000 0.795 9 A CB -0.477 18.688 19.000 0.275 0.000 1.061 9 A HN 0.855 nan 8.150 nan 0.000 0.502 10 c N 1.052 119.673 118.600 0.034 0.000 2.719 10 c HA 0.712 5.282 4.570 -0.000 0.000 0.327 10 c C 0.130 174.013 174.090 -0.344 0.000 1.238 10 c CA -0.583 55.656 56.329 -0.151 0.000 1.727 10 c CB 1.220 43.611 42.510 -0.198 0.000 2.256 10 c HN 0.887 nan 8.230 nan 0.000 0.489 11 c N 0.861 119.113 118.600 -0.579 0.000 2.456 11 c HA 0.612 5.182 4.570 -0.000 0.000 0.325 11 c C 0.265 173.775 174.090 -0.967 0.000 1.217 11 c CA -0.316 55.686 56.329 -0.545 0.000 1.687 11 c CB 0.139 42.516 42.510 -0.221 0.000 2.270 11 c HN 0.944 nan 8.230 nan 0.000 0.499 12 F N 0.964 120.849 119.950 -0.109 0.000 2.767 12 F HA 0.497 5.023 4.527 -0.001 0.000 0.323 12 F C 0.986 176.641 175.800 -0.241 0.000 1.091 12 F CA 0.208 58.117 58.000 -0.152 0.000 1.192 12 F CB 0.199 39.151 39.000 -0.079 0.000 1.056 12 F HN 0.669 nan 8.300 nan 0.000 0.571 13 A N -0.807 121.908 122.820 -0.175 0.000 2.606 13 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 13 A C -2.122 175.344 177.584 -0.197 0.000 1.082 13 A CA -0.479 51.428 52.037 -0.217 0.000 0.685 13 A CB 0.916 19.901 19.000 -0.025 0.000 1.284 13 A HN 0.021 nan 8.150 nan 0.000 0.408 14 Y N 0.355 120.689 120.300 0.057 0.000 2.364 14 Y HA 0.509 5.060 4.550 0.001 0.000 0.340 14 Y C 0.490 176.456 175.900 0.109 0.000 0.975 14 Y CA -1.255 56.886 58.100 0.067 0.000 1.089 14 Y CB 1.494 39.986 38.460 0.054 0.000 1.192 14 Y HN 0.700 nan 8.280 nan 0.000 0.454 15 I N 2.744 123.506 120.570 0.321 0.000 2.752 15 I HA -0.013 4.157 4.170 -0.000 0.000 0.289 15 I C 1.068 177.338 176.117 0.255 0.000 1.197 15 I CA 0.413 61.864 61.300 0.251 0.000 1.432 15 I CB 1.012 39.170 38.000 0.263 0.000 1.359 15 I HN 0.937 nan 8.210 nan 0.000 0.571 16 A N 8.021 130.930 122.820 0.149 0.000 1.897 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 16 A C 1.401 179.001 177.584 0.027 0.000 1.181 16 A CA 0.887 52.989 52.037 0.107 0.000 0.620 16 A CB -0.044 18.994 19.000 0.062 0.000 0.821 16 A HN 0.796 nan 8.150 nan 0.000 0.443 17 R N -0.129 120.325 120.500 -0.076 0.000 2.664 17 R HA 0.463 4.803 4.340 -0.000 0.000 0.286 17 R C -3.055 172.900 176.300 -0.576 0.000 0.967 17 R CA -2.254 53.684 56.100 -0.269 0.000 0.933 17 R CB 1.110 31.299 30.300 -0.185 0.000 1.146 17 R HN -0.006 nan 8.270 nan 0.000 0.468 18 P HA -0.046 nan 4.420 nan 0.000 0.265 18 P C -0.642 176.204 177.300 -0.756 0.000 1.187 18 P CA 0.264 62.281 63.100 -1.805 0.000 0.766 18 P CB 0.466 31.252 31.700 -1.522 0.000 0.820 19 L N 5.251 126.171 121.223 -0.505 0.000 2.466 19 L HA 0.294 4.634 4.340 -0.000 0.000 0.257 19 L C -1.887 175.008 176.870 0.043 0.000 1.189 19 L CA -1.974 52.822 54.840 -0.073 0.000 0.813 19 L CB 0.112 42.225 42.059 0.091 0.000 1.118 19 L HN 0.220 nan 8.230 nan 0.000 0.471 20 P HA 0.095 nan 4.420 nan 0.000 0.271 20 P C -0.154 177.117 177.300 -0.047 0.000 1.226 20 P CA -0.324 62.791 63.100 0.025 0.000 0.765 20 P CB 0.837 32.573 31.700 0.060 0.000 0.835 21 R N 5.326 125.721 120.500 -0.175 0.000 2.117 21 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 21 R C 1.764 177.885 176.300 -0.298 0.000 1.143 21 R CA 2.320 58.147 56.100 -0.456 0.000 0.968 21 R CB -1.420 28.517 30.300 -0.604 0.000 0.863 21 R HN 0.485 nan 8.270 nan 0.000 0.444 22 A N -0.509 122.148 122.820 -0.273 0.000 2.067 22 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 22 A C 1.340 178.796 177.584 -0.214 0.000 1.158 22 A CA 1.397 53.277 52.037 -0.261 0.000 0.661 22 A CB -0.647 18.166 19.000 -0.312 0.000 0.801 22 A HN 0.471 nan 8.150 nan 0.000 0.452 23 H N -0.797 118.241 119.070 -0.054 0.000 2.551 23 H HA 0.257 4.813 4.556 -0.000 0.000 0.266 23 H C 0.095 175.423 175.328 -0.000 0.000 0.977 23 H CA 0.106 56.143 56.048 -0.018 0.000 1.163 23 H CB -0.029 29.731 29.762 -0.003 0.000 1.381 23 H HN 0.407 nan 8.280 nan 0.000 0.581 24 I N 1.853 122.461 120.570 0.063 0.000 2.353 24 I HA 0.088 4.258 4.170 -0.000 0.000 0.293 24 I C 1.254 177.413 176.117 0.070 0.000 0.992 24 I CA -0.195 61.149 61.300 0.073 0.000 1.268 24 I CB 1.711 39.707 38.000 -0.006 0.000 1.387 24 I HN 0.065 nan 8.210 nan 0.000 0.478 25 K N 3.104 123.576 120.400 0.120 0.000 2.399 25 K HA 0.378 4.698 4.320 -0.000 0.000 0.196 25 K C 0.359 177.046 176.600 0.145 0.000 1.117 25 K CA -0.018 56.332 56.287 0.105 0.000 0.965 25 K CB 0.805 33.359 32.500 0.090 0.000 0.983 25 K HN 0.486 nan 8.250 nan 0.000 0.531 26 E N -0.028 120.296 120.200 0.206 0.000 2.454 26 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 26 E C -1.928 174.878 176.600 0.343 0.000 1.029 26 E CA -0.972 55.568 56.400 0.233 0.000 0.831 26 E CB 1.322 31.112 29.700 0.150 0.000 1.405 26 E HN 0.186 nan 8.360 nan 0.000 0.463 27 Y N -0.249 120.134 120.300 0.137 0.000 2.638 27 Y HA 0.787 5.337 4.550 -0.001 0.000 0.335 27 Y C -1.769 174.130 175.900 -0.002 0.000 1.155 27 Y CA -1.415 56.663 58.100 -0.036 0.000 1.046 27 Y CB 1.139 39.501 38.460 -0.163 0.000 1.303 27 Y HN 0.518 nan 8.280 nan 0.000 0.460 28 F N -0.684 118.982 119.950 -0.473 0.000 2.678 28 F HA 0.693 5.219 4.527 -0.001 0.000 0.308 28 F C -2.269 173.348 175.800 -0.304 0.000 1.118 28 F CA -1.968 55.718 58.000 -0.523 0.000 0.959 28 F CB 0.938 39.766 39.000 -0.287 0.000 1.305 28 F HN 0.510 nan 8.300 nan 0.000 0.443 29 Y N 1.110 121.487 120.300 0.129 0.000 2.304 29 Y HA 0.457 5.007 4.550 -0.001 0.000 0.328 29 Y C 1.097 177.103 175.900 0.176 0.000 1.123 29 Y CA -0.342 57.794 58.100 0.059 0.000 1.218 29 Y CB 1.445 39.943 38.460 0.064 0.000 1.207 29 Y HN 0.822 nan 8.280 nan 0.000 0.495 30 T N -0.813 113.876 114.554 0.225 0.000 2.860 30 T HA 0.114 4.464 4.350 -0.000 0.000 0.299 30 T C 0.468 175.265 174.700 0.161 0.000 1.045 30 T CA -0.966 61.272 62.100 0.230 0.000 1.071 30 T CB 1.111 70.035 68.868 0.094 0.000 0.985 30 T HN 0.647 nan 8.240 nan 0.000 0.537 31 S N 0.638 116.412 115.700 0.123 0.000 2.558 31 S HA 0.221 4.691 4.470 -0.000 0.000 0.291 31 S C 1.748 176.373 174.600 0.041 0.000 1.306 31 S CA -0.132 58.108 58.200 0.066 0.000 1.056 31 S CB -0.244 62.983 63.200 0.045 0.000 0.836 31 S HN 1.015 nan 8.310 nan 0.000 0.504 32 G N 3.727 112.542 108.800 0.026 0.000 2.625 32 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 32 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 32 G C 1.262 176.170 174.900 0.014 0.000 1.132 32 G CA 0.271 45.379 45.100 0.013 0.000 0.782 32 G HN 0.807 nan 8.290 nan 0.000 0.538 33 K N -0.485 119.926 120.400 0.019 0.000 2.288 33 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 33 K C 0.899 177.514 176.600 0.025 0.000 1.048 33 K CA -0.059 56.241 56.287 0.022 0.000 0.956 33 K CB -0.101 32.414 32.500 0.025 0.000 0.746 33 K HN 0.264 nan 8.250 nan 0.000 0.461 34 c N 1.625 120.235 118.600 0.016 0.000 2.689 34 c HA -0.011 4.559 4.570 -0.000 0.000 0.409 34 c C 2.327 176.415 174.090 -0.002 0.000 1.293 34 c CA -0.317 56.010 56.329 -0.004 0.000 2.136 34 c CB 0.968 43.443 42.510 -0.059 0.000 2.719 34 c HN 0.523 nan 8.230 nan 0.000 0.644 35 S N 1.647 117.353 115.700 0.009 0.000 2.423 35 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 35 S C 0.375 174.976 174.600 0.003 0.000 1.014 35 S CA 1.009 59.229 58.200 0.033 0.000 0.965 35 S CB -0.293 62.971 63.200 0.107 0.000 0.785 35 S HN 0.835 nan 8.310 nan 0.000 0.495 36 N N 2.309 120.975 118.700 -0.056 0.000 2.269 36 N HA 0.520 5.260 4.740 -0.000 0.000 0.304 36 N C -3.110 172.399 175.510 -0.002 0.000 1.072 36 N CA -1.593 51.438 53.050 -0.030 0.000 0.802 36 N CB 1.720 40.149 38.487 -0.098 0.000 1.348 36 N HN 0.218 nan 8.380 nan 0.000 0.484 37 P HA 0.490 nan 4.420 nan 0.000 0.277 37 P C -1.258 176.102 177.300 0.100 0.000 1.240 37 P CA -0.335 62.797 63.100 0.053 0.000 0.798 37 P CB 1.179 32.900 31.700 0.035 0.000 0.979 38 A N 1.380 124.237 122.820 0.061 0.000 2.586 38 A HA 0.549 4.869 4.320 -0.000 0.000 0.291 38 A C -1.584 175.952 177.584 -0.079 0.000 1.062 38 A CA -0.535 51.522 52.037 0.033 0.000 0.666 38 A CB 1.060 20.118 19.000 0.096 0.000 1.281 38 A HN 0.265 nan 8.150 nan 0.000 0.421 39 V N 0.615 120.374 119.914 -0.258 0.000 2.555 39 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 39 V C -0.473 175.242 176.094 -0.631 0.000 1.038 39 V CA -0.561 61.429 62.300 -0.517 0.000 0.887 39 V CB 1.702 33.078 31.823 -0.744 0.000 0.991 39 V HN 0.758 nan 8.190 nan 0.000 0.434 40 V N 5.128 124.530 119.914 -0.853 0.000 2.417 40 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 40 V C -0.654 175.022 176.094 -0.697 0.000 1.024 40 V CA -0.437 61.383 62.300 -0.799 0.000 0.861 40 V CB 1.548 32.620 31.823 -1.253 0.000 0.985 40 V HN 0.672 nan 8.190 nan 0.000 0.436 41 F N 3.466 123.334 119.950 -0.136 0.000 2.436 41 F HA 0.553 5.080 4.527 0.000 0.000 0.340 41 F C 0.149 175.974 175.800 0.041 0.000 1.113 41 F CA -0.852 57.155 58.000 0.012 0.000 1.022 41 F CB 1.961 41.031 39.000 0.116 0.000 1.128 41 F HN 0.167 nan 8.300 nan 0.000 0.466 42 V N 2.752 122.837 119.914 0.285 0.000 2.370 42 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 42 V C 0.293 176.505 176.094 0.195 0.000 1.029 42 V CA -0.739 61.688 62.300 0.212 0.000 0.870 42 V CB 1.287 33.232 31.823 0.204 0.000 0.984 42 V HN 0.870 nan 8.190 nan 0.000 0.451 43 T N 2.579 117.227 114.554 0.157 0.000 2.847 43 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 43 T C 1.120 175.882 174.700 0.104 0.000 0.984 43 T CA -0.558 61.620 62.100 0.130 0.000 0.988 43 T CB 0.890 69.814 68.868 0.093 0.000 1.040 43 T HN 0.566 nan 8.240 nan 0.000 0.528 44 R N 0.242 120.803 120.500 0.100 0.000 2.189 44 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 44 R C 1.729 178.064 176.300 0.059 0.000 1.092 44 R CA 0.996 57.145 56.100 0.083 0.000 0.989 44 R CB -0.179 30.180 30.300 0.097 0.000 0.876 44 R HN 0.638 nan 8.270 nan 0.000 0.457 45 K N 0.544 120.971 120.400 0.044 0.000 2.417 45 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 45 K C -0.091 176.533 176.600 0.040 0.000 1.023 45 K CA -0.097 56.206 56.287 0.028 0.000 1.122 45 K CB 0.288 32.789 32.500 0.000 0.000 0.850 45 K HN 0.130 nan 8.250 nan 0.000 0.521 46 N N 1.292 120.027 118.700 0.058 0.000 2.782 46 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 46 N C -0.685 174.872 175.510 0.077 0.000 1.101 46 N CA 0.806 53.898 53.050 0.070 0.000 0.764 46 N CB -0.959 37.562 38.487 0.057 0.000 1.122 46 N HN 0.322 nan 8.380 nan 0.000 0.561 47 R N 0.760 121.305 120.500 0.075 0.000 2.531 47 R HA 0.262 4.602 4.340 -0.000 0.000 0.273 47 R C 0.531 176.895 176.300 0.107 0.000 1.070 47 R CA 0.065 56.212 56.100 0.079 0.000 1.112 47 R CB 0.731 31.069 30.300 0.064 0.000 1.049 47 R HN 0.135 nan 8.270 nan 0.000 0.508 48 Q N 1.821 121.684 119.800 0.106 0.000 2.425 48 Q HA 0.257 4.597 4.340 -0.000 0.000 0.254 48 Q C -1.146 174.904 176.000 0.083 0.000 1.032 48 Q CA -0.460 55.406 55.803 0.105 0.000 0.798 48 Q CB 1.934 30.752 28.738 0.132 0.000 1.210 48 Q HN 0.287 nan 8.270 nan 0.000 0.491 49 V N 2.566 122.545 119.914 0.109 0.000 2.407 49 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 49 V C 0.189 176.348 176.094 0.107 0.000 1.037 49 V CA -0.712 61.671 62.300 0.138 0.000 0.900 49 V CB 1.335 33.288 31.823 0.218 0.000 0.983 49 V HN 0.843 nan 8.190 nan 0.000 0.459 50 c N 4.865 123.521 118.600 0.094 0.000 2.527 50 c HA 0.771 5.341 4.570 -0.000 0.000 0.396 50 c C 0.776 174.978 174.090 0.187 0.000 1.289 50 c CA -0.227 56.148 56.329 0.076 0.000 2.047 50 c CB -0.240 42.320 42.510 0.082 0.000 2.568 50 c HN 1.038 nan 8.230 nan 0.000 0.573 51 A N 3.045 125.911 122.820 0.077 0.000 2.515 51 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 51 A C -0.638 176.707 177.584 -0.399 0.000 1.094 51 A CA -0.498 51.531 52.037 -0.013 0.000 0.718 51 A CB 0.790 19.743 19.000 -0.079 0.000 1.307 51 A HN 0.769 nan 8.150 nan 0.000 0.408 52 N N 1.254 119.509 118.700 -0.742 0.000 2.420 52 N HA 0.251 4.991 4.740 -0.000 0.000 0.262 52 N C -1.961 173.162 175.510 -0.644 0.000 1.144 52 N CA -1.789 50.555 53.050 -1.177 0.000 0.952 52 N CB 1.187 39.123 38.487 -0.918 0.000 1.081 52 N HN 0.173 nan 8.380 nan 0.000 0.480 53 P HA -0.073 nan 4.420 nan 0.000 0.221 53 P C 0.415 177.573 177.300 -0.236 0.000 1.145 53 P CA 1.036 63.971 63.100 -0.275 0.000 0.795 53 P CB 0.413 32.040 31.700 -0.121 0.000 0.775 54 E N -0.848 119.202 120.200 -0.250 0.000 2.481 54 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 54 E C 0.464 176.957 176.600 -0.178 0.000 1.047 54 E CA 0.614 56.910 56.400 -0.174 0.000 0.867 54 E CB -0.108 29.514 29.700 -0.130 0.000 0.858 54 E HN 0.281 nan 8.360 nan 0.000 0.513 55 K N 1.275 121.514 120.400 -0.268 0.000 2.218 55 K HA 0.105 4.425 4.320 -0.000 0.000 0.276 55 K C 1.078 177.528 176.600 -0.251 0.000 1.022 55 K CA -0.108 56.034 56.287 -0.242 0.000 0.946 55 K CB 1.553 33.858 32.500 -0.325 0.000 1.000 55 K HN -0.106 nan 8.250 nan 0.000 0.468 56 K N 3.137 123.476 120.400 -0.101 0.000 2.057 56 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 56 K C 1.793 178.364 176.600 -0.048 0.000 1.049 56 K CA 1.471 57.727 56.287 -0.052 0.000 0.931 56 K CB -0.068 32.445 32.500 0.021 0.000 0.714 56 K HN 0.755 nan 8.250 nan 0.000 0.440 57 W N 0.665 121.890 121.300 -0.126 0.000 2.374 57 W HA -0.133 4.526 4.660 -0.001 0.000 0.288 57 W C 1.302 177.645 176.519 -0.294 0.000 1.218 57 W CA 0.479 57.685 57.345 -0.232 0.000 1.245 57 W CB -0.939 28.305 29.460 -0.360 0.000 1.126 57 W HN -0.139 nan 8.180 nan 0.000 0.545 58 V N 2.498 121.794 119.914 -1.030 0.000 2.307 58 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 58 V C 2.917 178.842 176.094 -0.283 0.000 1.045 58 V CA 2.282 64.060 62.300 -0.870 0.000 1.024 58 V CB -0.890 30.343 31.823 -0.983 0.000 0.651 58 V HN 0.098 nan 8.190 nan 0.000 0.449 59 R N -0.308 120.050 120.500 -0.237 0.000 2.115 59 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 59 R C 2.259 178.536 176.300 -0.039 0.000 1.111 59 R CA 1.321 57.348 56.100 -0.121 0.000 0.976 59 R CB -0.209 30.038 30.300 -0.088 0.000 0.870 59 R HN 0.634 nan 8.270 nan 0.000 0.445 60 E N -0.431 119.779 120.200 0.017 0.000 2.107 60 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 60 E C 1.562 178.284 176.600 0.203 0.000 0.982 60 E CA 0.925 57.389 56.400 0.108 0.000 0.809 60 E CB -0.006 29.787 29.700 0.155 0.000 0.756 60 E HN 0.298 nan 8.360 nan 0.000 0.459 61 Y N 0.746 121.042 120.300 -0.007 0.000 2.242 61 Y HA -0.127 4.423 4.550 0.001 0.000 0.291 61 Y C 2.080 177.953 175.900 -0.044 0.000 1.137 61 Y CA 0.466 58.547 58.100 -0.031 0.000 1.181 61 Y CB -0.337 38.044 38.460 -0.131 0.000 0.989 61 Y HN 0.038 nan 8.280 nan 0.000 0.527 62 I N -0.202 120.399 120.570 0.051 0.000 2.179 62 I HA -0.350 3.819 4.170 -0.000 0.000 0.242 62 I C 2.270 178.281 176.117 -0.175 0.000 1.088 62 I CA 1.823 62.926 61.300 -0.328 0.000 1.357 62 I CB -0.367 37.256 38.000 -0.628 0.000 1.051 62 I HN 0.179 nan 8.210 nan 0.000 0.409 63 N N 0.223 118.884 118.700 -0.065 0.000 2.120 63 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 63 N C 1.971 177.483 175.510 0.004 0.000 1.024 63 N CA 1.728 54.769 53.050 -0.015 0.000 0.852 63 N CB -0.094 38.396 38.487 0.006 0.000 1.003 63 N HN 0.183 nan 8.380 nan 0.000 0.424 64 S N -0.485 115.218 115.700 0.004 0.000 2.368 64 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 64 S C 1.903 176.500 174.600 -0.004 0.000 1.030 64 S CA 0.924 59.116 58.200 -0.013 0.000 0.999 64 S CB -0.402 62.762 63.200 -0.060 0.000 0.844 64 S HN 0.389 nan 8.310 nan 0.000 0.459 65 L N 1.222 122.455 121.223 0.016 0.000 2.046 65 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 65 L C 2.788 179.724 176.870 0.109 0.000 1.077 65 L CA 1.510 56.397 54.840 0.079 0.000 0.747 65 L CB -0.558 41.613 42.059 0.186 0.000 0.896 65 L HN 0.365 nan 8.230 nan 0.000 0.432 66 E N -0.196 120.072 120.200 0.112 0.000 2.209 66 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 66 E C 1.931 178.578 176.600 0.079 0.000 0.993 66 E CA 1.185 57.661 56.400 0.127 0.000 0.819 66 E CB -0.082 29.691 29.700 0.122 0.000 0.745 66 E HN 0.580 nan 8.360 nan 0.000 0.477 67 M N 0.248 119.878 119.600 0.051 0.000 2.428 67 M HA 0.079 4.559 4.480 -0.000 0.000 0.239 67 M C 0.606 176.921 176.300 0.026 0.000 1.121 67 M CA -0.043 55.278 55.300 0.034 0.000 1.019 67 M CB 0.676 33.289 32.600 0.021 0.000 1.485 67 M HN -0.160 nan 8.290 nan 0.000 0.484 68 S N 0.000 115.719 115.700 0.032 0.000 2.498 68 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 68 S CA 0.000 58.213 58.200 0.022 0.000 1.107 68 S CB 0.000 63.212 63.200 0.020 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517