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 3izs_1_l DATA FIRST_RESID 1 DATA SEQUENCE MGKGTPSFGK RHNKSHTLCN RCGRRSFHVQ KKTCSSCGYP AAKTRSYNWG DATA SEQUENCE AKAKRRHTTG TGRMRYLKHV SRRFKNGFQT GSASKASA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 G N -0.828 107.951 108.800 -0.035 0.000 2.578 2 G HA2 0.645 4.604 3.960 -0.001 0.000 0.302 2 G HA3 0.645 4.604 3.960 -0.001 0.000 0.302 2 G C -1.112 173.748 174.900 -0.067 0.000 1.243 2 G CA -0.216 44.858 45.100 -0.043 0.000 0.843 2 G HN 0.678 nan 8.290 nan 0.000 0.486 3 K N -1.436 118.911 120.400 -0.087 0.000 2.418 3 K HA 0.273 4.593 4.320 -0.001 0.000 0.208 3 K C 1.890 178.371 176.600 -0.199 0.000 1.261 3 K CA 0.659 56.883 56.287 -0.104 0.000 0.874 3 K CB 0.948 33.408 32.500 -0.066 0.000 1.451 3 K HN 0.448 nan 8.250 nan 0.000 0.466 4 G N -0.015 108.660 108.800 -0.208 0.000 2.894 4 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.202 4 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.202 4 G C 1.380 176.069 174.900 -0.352 0.000 1.130 4 G CA 0.268 45.099 45.100 -0.448 0.000 0.820 4 G HN 0.083 nan 8.290 nan 0.000 0.647 5 T N 2.492 117.058 114.554 0.021 0.000 2.701 5 T HA -0.037 4.312 4.350 -0.001 0.000 0.263 5 T C -0.172 174.586 174.700 0.097 0.000 1.040 5 T CA 1.681 63.896 62.100 0.191 0.000 1.147 5 T CB -0.858 68.094 68.868 0.140 0.000 0.865 5 T HN 0.212 nan 8.240 nan 0.000 0.426 6 P HA 0.189 nan 4.420 nan 0.000 0.236 6 P C 1.342 178.623 177.300 -0.032 0.000 1.177 6 P CA 0.580 63.685 63.100 0.009 0.000 0.773 6 P CB 0.050 31.749 31.700 -0.003 0.000 0.878 7 S N -2.044 113.582 115.700 -0.124 0.000 2.478 7 S HA 0.126 4.595 4.470 -0.001 0.000 0.222 7 S C 1.372 175.806 174.600 -0.277 0.000 1.008 7 S CA 0.047 58.125 58.200 -0.203 0.000 0.928 7 S CB -0.758 62.282 63.200 -0.265 0.000 0.781 7 S HN 0.015 nan 8.310 nan 0.000 0.518 8 F N 1.732 121.663 119.950 -0.032 0.000 2.134 8 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 8 F C 2.574 178.339 175.800 -0.058 0.000 1.097 8 F CA 1.077 59.051 58.000 -0.043 0.000 1.264 8 F CB -0.633 38.348 39.000 -0.032 0.000 1.001 8 F HN 0.327 nan 8.300 nan 0.000 0.479 9 G N -0.429 108.448 108.800 0.128 0.000 2.418 9 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 9 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 9 G C 1.589 176.483 174.900 -0.009 0.000 1.158 9 G CA 0.878 46.016 45.100 0.064 0.000 0.771 9 G HN 0.238 nan 8.290 nan 0.000 0.545 10 K N 0.933 121.308 120.400 -0.042 0.000 2.144 10 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 10 K C 2.291 178.720 176.600 -0.285 0.000 1.047 10 K CA 1.166 57.406 56.287 -0.079 0.000 0.927 10 K CB -0.148 32.322 32.500 -0.050 0.000 0.716 10 K HN 0.484 nan 8.250 nan 0.000 0.454 11 R N -0.878 119.358 120.500 -0.440 0.000 2.964 11 R HA -0.077 4.263 4.340 -0.001 0.000 0.135 11 R C 0.868 176.719 176.300 -0.748 0.000 0.647 11 R CA 1.175 56.690 56.100 -0.975 0.000 1.585 11 R CB -0.386 29.682 30.300 -0.387 0.000 0.525 11 R HN 0.531 nan 8.270 nan 0.000 0.579 12 H N -4.549 114.551 119.070 0.049 0.000 1.805 12 H HA 0.056 4.611 4.556 -0.002 0.000 0.115 12 H C -0.607 174.748 175.328 0.045 0.000 1.300 12 H CA -0.042 56.030 56.048 0.041 0.000 0.419 12 H CB -1.253 28.529 29.762 0.034 0.000 0.320 12 H HN 0.478 nan 8.280 nan 0.000 0.206 13 N N 1.820 120.746 118.700 0.376 0.000 2.447 13 N HA 0.514 5.253 4.740 -0.001 0.000 0.271 13 N C -0.771 174.839 175.510 0.167 0.000 1.226 13 N CA -0.451 52.739 53.050 0.233 0.000 0.980 13 N CB 1.250 39.868 38.487 0.218 0.000 1.206 13 N HN 0.167 nan 8.380 nan 0.000 0.558 14 K N -0.149 120.332 120.400 0.135 0.000 2.502 14 K HA 0.253 4.572 4.320 -0.001 0.000 0.254 14 K C 0.627 177.307 176.600 0.132 0.000 0.947 14 K CA -0.484 55.880 56.287 0.130 0.000 0.834 14 K CB 1.236 33.807 32.500 0.118 0.000 1.112 14 K HN 0.569 nan 8.250 nan 0.000 0.427 15 S N 1.919 117.700 115.700 0.135 0.000 2.348 15 S HA -0.001 4.468 4.470 -0.001 0.000 0.219 15 S C 0.499 175.126 174.600 0.046 0.000 1.033 15 S CA 0.550 58.815 58.200 0.109 0.000 0.974 15 S CB -0.370 62.886 63.200 0.093 0.000 0.868 15 S HN 0.603 nan 8.310 nan 0.000 0.459 16 H N 2.882 122.022 119.070 0.116 0.000 2.800 16 H HA 0.413 4.968 4.556 -0.002 0.000 0.291 16 H C 0.269 175.685 175.328 0.146 0.000 1.076 16 H CA 0.612 56.736 56.048 0.125 0.000 1.452 16 H CB 0.603 30.399 29.762 0.058 0.000 1.461 16 H HN 0.605 nan 8.280 nan 0.000 0.488 17 T N 0.249 114.958 114.554 0.259 0.000 2.858 17 T HA 0.314 4.663 4.350 -0.001 0.000 0.285 17 T C 0.062 174.903 174.700 0.234 0.000 1.052 17 T CA -1.125 61.107 62.100 0.219 0.000 1.009 17 T CB 1.597 70.574 68.868 0.181 0.000 1.241 17 T HN 0.220 nan 8.240 nan 0.000 0.542 18 L N 1.038 122.352 121.223 0.152 0.000 2.485 18 L HA 0.413 4.752 4.340 -0.001 0.000 0.275 18 L C 0.296 177.224 176.870 0.097 0.000 1.207 18 L CA -0.445 54.463 54.840 0.113 0.000 0.855 18 L CB 0.181 42.273 42.059 0.056 0.000 1.114 18 L HN 1.029 nan 8.230 nan 0.000 0.485 19 C N 4.671 124.031 119.300 0.100 0.000 2.466 19 C HA 0.318 4.777 4.460 -0.001 0.000 0.379 19 C C 1.732 176.682 174.990 -0.066 0.000 1.251 19 C CA -0.460 58.594 59.018 0.060 0.000 2.263 19 C CB 0.026 27.850 27.740 0.141 0.000 2.511 19 C HN 1.058 nan 8.230 nan 0.000 0.573 20 N N 1.206 119.788 118.700 -0.196 0.000 2.135 20 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 20 N C 2.055 177.410 175.510 -0.258 0.000 1.027 20 N CA 1.037 53.940 53.050 -0.245 0.000 0.849 20 N CB -0.105 38.156 38.487 -0.378 0.000 1.002 20 N HN 0.690 nan 8.380 nan 0.000 0.425 21 R N 0.671 120.939 120.500 -0.386 0.000 2.055 21 R HA -0.080 4.259 4.340 -0.001 0.000 0.228 21 R C 2.240 178.462 176.300 -0.129 0.000 1.143 21 R CA 1.880 57.801 56.100 -0.300 0.000 0.945 21 R CB -0.455 29.625 30.300 -0.366 0.000 0.841 21 R HN 0.492 nan 8.270 nan 0.000 0.429 22 C N -2.073 117.192 119.300 -0.058 0.000 2.500 22 C HA 0.397 4.856 4.460 -0.001 0.000 0.279 22 C C 1.721 176.698 174.990 -0.023 0.000 1.288 22 C CA 0.217 59.224 59.018 -0.019 0.000 1.710 22 C CB -0.635 27.119 27.740 0.024 0.000 2.052 22 C HN 0.717 nan 8.230 nan 0.000 0.488 23 G N 0.598 109.389 108.800 -0.016 0.000 2.131 23 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.223 23 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.223 23 G C -0.132 174.770 174.900 0.002 0.000 0.990 23 G CA 0.000 45.092 45.100 -0.013 0.000 0.671 23 G HN 0.751 nan 8.290 nan 0.000 0.521 24 R N -0.600 119.913 120.500 0.022 0.000 2.711 24 R HA 0.580 4.919 4.340 -0.001 0.000 0.284 24 R C 0.262 176.607 176.300 0.075 0.000 0.968 24 R CA -1.050 55.069 56.100 0.031 0.000 0.924 24 R CB 1.442 31.754 30.300 0.021 0.000 1.162 24 R HN 0.182 nan 8.270 nan 0.000 0.465 25 R N 1.172 121.720 120.500 0.081 0.000 2.272 25 R HA 0.140 4.479 4.340 -0.001 0.000 0.334 25 R C -0.632 175.772 176.300 0.173 0.000 1.117 25 R CA 0.353 56.531 56.100 0.131 0.000 0.966 25 R CB 0.293 30.662 30.300 0.114 0.000 1.049 25 R HN 0.646 nan 8.270 nan 0.000 0.477 26 S N 3.705 119.557 115.700 0.252 0.000 2.702 26 S HA 0.035 4.504 4.470 -0.001 0.000 0.257 26 S C -0.910 173.904 174.600 0.358 0.000 0.981 26 S CA -0.553 57.824 58.200 0.295 0.000 1.414 26 S CB 0.091 63.416 63.200 0.209 0.000 1.239 26 S HN 0.565 nan 8.310 nan 0.000 0.676 27 F N 4.517 124.584 119.950 0.195 0.000 2.444 27 F HA 0.341 4.867 4.527 -0.001 0.000 0.360 27 F C 0.447 176.307 175.800 0.100 0.000 1.106 27 F CA -0.422 57.673 58.000 0.158 0.000 1.170 27 F CB 0.170 39.261 39.000 0.153 0.000 1.113 27 F HN 0.245 nan 8.300 nan 0.000 0.521 28 H N 6.318 125.072 119.070 -0.526 0.000 2.911 28 H HA 0.214 4.769 4.556 -0.002 0.000 0.273 28 H C 0.571 175.452 175.328 -0.746 0.000 1.157 28 H CA -0.518 55.109 56.048 -0.702 0.000 1.402 28 H CB 0.971 30.374 29.762 -0.598 0.000 1.463 28 H HN 0.666 nan 8.280 nan 0.000 0.475 29 V N 4.666 124.408 119.914 -0.287 0.000 2.343 29 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 29 V C 2.330 178.194 176.094 -0.383 0.000 1.051 29 V CA 1.407 63.573 62.300 -0.223 0.000 1.036 29 V CB -0.272 31.605 31.823 0.091 0.000 0.654 29 V HN 0.795 nan 8.190 nan 0.000 0.451 30 Q N 0.021 119.523 119.800 -0.497 0.000 2.050 30 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 30 Q C 2.252 177.922 176.000 -0.550 0.000 0.980 30 Q CA 1.341 56.879 55.803 -0.441 0.000 0.840 30 Q CB -0.456 28.125 28.738 -0.260 0.000 0.898 30 Q HN 0.427 nan 8.270 nan 0.000 0.424 31 K N 0.862 120.678 120.400 -0.974 0.000 2.296 31 K HA 0.040 4.359 4.320 -0.001 0.000 0.200 31 K C 0.246 176.574 176.600 -0.454 0.000 1.048 31 K CA 0.196 56.139 56.287 -0.573 0.000 0.966 31 K CB 0.068 32.295 32.500 -0.454 0.000 0.754 31 K HN 0.209 nan 8.250 nan 0.000 0.466 32 K N 1.193 121.226 120.400 -0.612 0.000 3.244 32 K HA -0.142 4.177 4.320 -0.001 0.000 0.270 32 K C -0.830 175.495 176.600 -0.459 0.000 1.016 32 K CA 1.027 56.968 56.287 -0.578 0.000 0.754 32 K CB -2.388 30.002 32.500 -0.184 0.000 1.326 32 K HN 0.462 nan 8.250 nan 0.000 0.465 33 T N -2.758 111.475 114.554 -0.534 0.000 2.916 33 T HA 0.412 4.761 4.350 -0.001 0.000 0.298 33 T C -0.309 174.302 174.700 -0.148 0.000 1.031 33 T CA -0.934 61.039 62.100 -0.211 0.000 0.993 33 T CB 1.985 70.806 68.868 -0.079 0.000 1.045 33 T HN 0.295 nan 8.240 nan 0.000 0.454 34 C N 3.775 123.129 119.300 0.091 0.000 2.307 34 C HA 0.678 5.137 4.460 -0.001 0.000 0.340 34 C C 1.151 176.261 174.990 0.199 0.000 1.275 34 C CA -0.373 58.786 59.018 0.235 0.000 1.811 34 C CB -0.183 27.815 27.740 0.429 0.000 2.372 34 C HN 1.007 nan 8.230 nan 0.000 0.531 35 S N 3.748 119.569 115.700 0.202 0.000 3.266 35 S HA 0.336 4.805 4.470 -0.001 0.000 0.209 35 S C 0.326 175.028 174.600 0.170 0.000 1.409 35 S CA 0.037 58.349 58.200 0.188 0.000 1.179 35 S CB 0.393 63.703 63.200 0.182 0.000 1.218 35 S HN 0.960 nan 8.310 nan 0.000 0.514 36 S N 0.497 116.294 115.700 0.162 0.000 5.328 36 S HA -0.014 4.456 4.470 -0.001 0.000 0.141 36 S C 1.620 176.284 174.600 0.107 0.000 1.049 36 S CA 0.628 58.902 58.200 0.124 0.000 1.374 36 S CB -0.523 62.738 63.200 0.101 0.000 2.027 36 S HN 0.872 nan 8.310 nan 0.000 0.659 37 C N 2.414 121.779 119.300 0.108 0.000 2.590 37 C HA 0.690 5.149 4.460 -0.001 0.000 0.272 37 C C 1.562 176.619 174.990 0.111 0.000 1.338 37 C CA 0.262 59.330 59.018 0.083 0.000 1.746 37 C CB -0.929 26.854 27.740 0.071 0.000 2.020 37 C HN 1.730 nan 8.230 nan 0.000 0.531 38 G N 0.546 109.448 108.800 0.169 0.000 2.799 38 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.271 38 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.271 38 G C -0.843 174.199 174.900 0.237 0.000 1.067 38 G CA 0.243 45.447 45.100 0.173 0.000 1.251 38 G HN 1.152 nan 8.290 nan 0.000 0.560 39 Y N 3.087 123.473 120.300 0.145 0.000 2.512 39 Y HA 0.749 5.298 4.550 -0.001 0.000 0.348 39 Y C -2.206 173.832 175.900 0.231 0.000 0.990 39 Y CA -2.448 55.750 58.100 0.164 0.000 1.033 39 Y CB 2.121 40.678 38.460 0.160 0.000 1.259 39 Y HN 0.299 nan 8.280 nan 0.000 0.461 40 P HA 0.321 nan 4.420 nan 0.000 0.263 40 P C -1.370 175.963 177.300 0.055 0.000 1.175 40 P CA 0.520 63.592 63.100 -0.047 0.000 0.761 40 P CB 0.630 32.247 31.700 -0.137 0.000 0.794 41 A N 1.740 124.626 122.820 0.110 0.000 2.596 41 A HA 0.502 4.821 4.320 -0.001 0.000 0.305 41 A C 0.691 178.329 177.584 0.089 0.000 1.032 41 A CA -0.081 52.006 52.037 0.084 0.000 0.776 41 A CB 0.232 19.283 19.000 0.084 0.000 1.253 41 A HN 0.431 nan 8.150 nan 0.000 0.402 42 A N 1.837 124.694 122.820 0.061 0.000 1.877 42 A HA 0.107 4.427 4.320 -0.001 0.000 0.216 42 A C 1.145 178.753 177.584 0.040 0.000 1.186 42 A CA 2.003 54.069 52.037 0.049 0.000 0.620 42 A CB -0.431 18.590 19.000 0.034 0.000 0.822 42 A HN 1.039 nan 8.150 nan 0.000 0.443 43 K N -0.611 119.807 120.400 0.029 0.000 2.123 43 K HA 0.528 4.847 4.320 -0.001 0.000 0.248 43 K C -0.911 175.693 176.600 0.006 0.000 0.969 43 K CA -0.563 55.729 56.287 0.008 0.000 0.882 43 K CB 0.760 33.254 32.500 -0.010 0.000 1.080 43 K HN -0.024 nan 8.250 nan 0.000 0.441 44 T N 1.878 116.421 114.554 -0.017 0.000 2.918 44 T HA 0.122 4.471 4.350 -0.001 0.000 0.302 44 T C 0.086 174.733 174.700 -0.089 0.000 1.045 44 T CA -0.544 61.538 62.100 -0.030 0.000 1.114 44 T CB 0.334 69.179 68.868 -0.038 0.000 0.965 44 T HN 0.385 nan 8.240 nan 0.000 0.540 45 R N 1.905 122.340 120.500 -0.109 0.000 2.442 45 R HA 0.416 4.755 4.340 -0.001 0.000 0.291 45 R C -0.350 175.713 176.300 -0.395 0.000 1.069 45 R CA -0.116 55.812 56.100 -0.288 0.000 1.022 45 R CB 0.404 30.574 30.300 -0.217 0.000 0.976 45 R HN 0.477 nan 8.270 nan 0.000 0.443 46 S N 2.384 117.719 115.700 -0.609 0.000 2.575 46 S HA 0.390 4.859 4.470 -0.001 0.000 0.278 46 S C -1.523 172.622 174.600 -0.759 0.000 1.139 46 S CA -0.763 57.136 58.200 -0.502 0.000 0.954 46 S CB 0.960 63.999 63.200 -0.267 0.000 1.054 46 S HN 0.398 nan 8.310 nan 0.000 0.483 47 Y N 1.783 121.907 120.300 -0.294 0.000 2.326 47 Y HA 0.342 4.891 4.550 -0.001 0.000 0.331 47 Y C 0.862 176.454 175.900 -0.514 0.000 0.962 47 Y CA -1.139 56.645 58.100 -0.527 0.000 1.167 47 Y CB 0.624 38.433 38.460 -1.085 0.000 1.148 47 Y HN 0.583 nan 8.280 nan 0.000 0.463 48 N N 2.101 120.700 118.700 -0.169 0.000 2.459 48 N HA -0.130 4.609 4.740 -0.001 0.000 0.181 48 N C 1.544 177.039 175.510 -0.025 0.000 1.046 48 N CA 0.817 53.811 53.050 -0.092 0.000 0.904 48 N CB -0.046 38.429 38.487 -0.019 0.000 0.964 48 N HN 0.827 nan 8.380 nan 0.000 0.444 49 W N 1.164 122.525 121.300 0.102 0.000 2.381 49 W HA 0.171 4.831 4.660 -0.001 0.000 0.301 49 W C 0.680 177.229 176.519 0.051 0.000 1.205 49 W CA -0.069 57.312 57.345 0.059 0.000 1.285 49 W CB -1.200 28.279 29.460 0.031 0.000 1.133 49 W HN -0.132 nan 8.180 nan 0.000 0.521 50 G N 1.443 110.047 108.800 -0.326 0.000 2.441 50 G HA2 0.346 4.305 3.960 -0.001 0.000 0.243 50 G HA3 0.346 4.305 3.960 -0.001 0.000 0.243 50 G C 0.225 175.082 174.900 -0.071 0.000 1.281 50 G CA 0.142 45.082 45.100 -0.267 0.000 0.854 50 G HN 0.384 nan 8.290 nan 0.000 0.560 51 A N 1.902 124.736 122.820 0.023 0.000 2.281 51 A HA 0.310 4.629 4.320 -0.001 0.000 0.271 51 A C 1.938 179.503 177.584 -0.032 0.000 1.196 51 A CA 0.428 52.477 52.037 0.021 0.000 0.807 51 A CB 0.189 19.214 19.000 0.042 0.000 1.138 51 A HN 0.784 nan 8.150 nan 0.000 0.506 52 K N -0.726 119.654 120.400 -0.033 0.000 2.103 52 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 52 K C 1.953 178.490 176.600 -0.105 0.000 1.048 52 K CA 1.719 57.970 56.287 -0.060 0.000 0.930 52 K CB -0.455 32.018 32.500 -0.045 0.000 0.716 52 K HN 0.669 nan 8.250 nan 0.000 0.444 53 A N 1.954 124.716 122.820 -0.096 0.000 1.858 53 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 53 A C 2.112 179.534 177.584 -0.270 0.000 1.190 53 A CA 2.005 53.948 52.037 -0.157 0.000 0.617 53 A CB -0.543 18.425 19.000 -0.053 0.000 0.827 53 A HN 0.487 nan 8.150 nan 0.000 0.443 54 K N -0.983 119.352 120.400 -0.107 0.000 2.097 54 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 54 K C 2.184 178.724 176.600 -0.100 0.000 1.050 54 K CA 0.878 57.139 56.287 -0.043 0.000 0.938 54 K CB -0.158 32.318 32.500 -0.040 0.000 0.718 54 K HN 0.275 nan 8.250 nan 0.000 0.442 55 R N 0.651 121.074 120.500 -0.127 0.000 2.081 55 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 55 R C 2.453 178.680 176.300 -0.122 0.000 1.131 55 R CA 1.148 57.178 56.100 -0.116 0.000 0.960 55 R CB -0.418 29.821 30.300 -0.102 0.000 0.856 55 R HN 0.305 nan 8.270 nan 0.000 0.436 56 R N 0.031 120.421 120.500 -0.183 0.000 2.081 56 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 56 R C 2.100 178.311 176.300 -0.148 0.000 1.131 56 R CA 1.349 57.337 56.100 -0.187 0.000 0.960 56 R CB -0.153 29.994 30.300 -0.256 0.000 0.856 56 R HN 0.353 nan 8.270 nan 0.000 0.436 57 H N -0.340 118.714 119.070 -0.026 0.000 2.321 57 H HA -0.063 4.493 4.556 -0.002 0.000 0.300 57 H C 2.065 177.376 175.328 -0.029 0.000 1.087 57 H CA 2.012 58.047 56.048 -0.022 0.000 1.319 57 H CB -0.651 29.103 29.762 -0.014 0.000 1.379 57 H HN 0.224 nan 8.280 nan 0.000 0.501 58 T N 0.336 114.927 114.554 0.063 0.000 2.788 58 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 58 T C 2.069 176.760 174.700 -0.015 0.000 1.044 58 T CA 1.811 63.913 62.100 0.004 0.000 1.139 58 T CB -0.398 68.440 68.868 -0.050 0.000 0.867 58 T HN 0.423 nan 8.240 nan 0.000 0.454 59 T N 0.475 115.013 114.554 -0.026 0.000 2.674 59 T HA 0.257 4.606 4.350 -0.001 0.000 0.265 59 T C 1.179 175.870 174.700 -0.014 0.000 1.039 59 T CA 1.178 63.261 62.100 -0.029 0.000 1.150 59 T CB -0.858 67.987 68.868 -0.039 0.000 0.864 59 T HN 0.776 nan 8.240 nan 0.000 0.427 60 G N -0.007 108.795 108.800 0.003 0.000 3.172 60 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.686 60 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.686 60 G C 0.380 175.282 174.900 0.002 0.000 1.009 60 G CA 0.005 45.111 45.100 0.010 0.000 0.787 60 G HN 0.265 nan 8.290 nan 0.000 0.559 61 T N 1.640 116.201 114.554 0.011 0.000 3.086 61 T HA 0.329 4.678 4.350 -0.001 0.000 0.250 61 T C 2.527 177.231 174.700 0.006 0.000 1.074 61 T CA 1.688 63.791 62.100 0.005 0.000 0.988 61 T CB -0.542 68.331 68.868 0.008 0.000 0.988 61 T HN 1.662 nan 8.240 nan 0.000 0.530 62 G N 3.054 111.859 108.800 0.008 0.000 2.719 62 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.219 62 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.219 62 G C 1.154 176.057 174.900 0.006 0.000 1.234 62 G CA 1.270 46.374 45.100 0.006 0.000 0.788 62 G HN 0.709 nan 8.290 nan 0.000 0.619 63 R N -0.146 120.359 120.500 0.007 0.000 3.453 63 R HA 0.004 4.343 4.340 -0.001 0.000 0.168 63 R C 1.866 178.180 176.300 0.023 0.000 0.688 63 R CA 1.493 57.602 56.100 0.015 0.000 1.349 63 R CB -0.331 29.980 30.300 0.017 0.000 0.630 63 R HN 0.344 nan 8.270 nan 0.000 0.482 64 M N -0.954 118.672 119.600 0.043 0.000 2.557 64 M HA 0.155 4.634 4.480 -0.001 0.000 0.262 64 M C 1.335 177.691 176.300 0.094 0.000 1.168 64 M CA 1.005 56.350 55.300 0.076 0.000 1.194 64 M CB 0.082 32.754 32.600 0.120 0.000 1.311 64 M HN 0.626 nan 8.290 nan 0.000 0.489 65 R N -2.265 118.276 120.500 0.068 0.000 3.702 65 R HA -0.313 4.027 4.340 -0.001 0.000 0.318 65 R C 1.500 177.853 176.300 0.088 0.000 0.704 65 R CA 2.167 58.306 56.100 0.064 0.000 1.693 65 R CB -2.056 28.279 30.300 0.058 0.000 1.795 65 R HN 0.449 nan 8.270 nan 0.000 0.489 66 Y N 0.737 121.046 120.300 0.015 0.000 2.243 66 Y HA 0.053 4.602 4.550 -0.001 0.000 0.293 66 Y C 1.955 177.892 175.900 0.062 0.000 1.124 66 Y CA 1.543 59.669 58.100 0.043 0.000 1.159 66 Y CB -0.032 38.447 38.460 0.032 0.000 1.008 66 Y HN 0.087 nan 8.280 nan 0.000 0.527 67 L N 0.732 121.861 121.223 -0.155 0.000 2.093 67 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 67 L C 2.007 178.738 176.870 -0.231 0.000 1.085 67 L CA 1.735 56.445 54.840 -0.216 0.000 0.755 67 L CB -0.914 41.120 42.059 -0.041 0.000 0.904 67 L HN 0.285 nan 8.230 nan 0.000 0.435 68 K N -1.214 119.094 120.400 -0.153 0.000 2.062 68 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 68 K C 2.018 178.531 176.600 -0.144 0.000 1.051 68 K CA 1.109 57.319 56.287 -0.129 0.000 0.941 68 K CB -0.839 31.626 32.500 -0.059 0.000 0.719 68 K HN 0.341 nan 8.250 nan 0.000 0.440 69 H N 1.759 120.696 119.070 -0.222 0.000 2.321 69 H HA -0.051 4.504 4.556 -0.001 0.000 0.300 69 H C 1.889 177.054 175.328 -0.273 0.000 1.087 69 H CA 1.657 57.581 56.048 -0.206 0.000 1.319 69 H CB -0.229 29.443 29.762 -0.150 0.000 1.379 69 H HN -0.112 nan 8.280 nan 0.000 0.501 70 V N -0.371 119.300 119.914 -0.404 0.000 2.255 70 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 70 V C 2.719 178.429 176.094 -0.640 0.000 1.051 70 V CA 2.043 64.079 62.300 -0.440 0.000 1.018 70 V CB -1.180 30.440 31.823 -0.338 0.000 0.641 70 V HN 0.539 nan 8.190 nan 0.000 0.445 71 S N -0.560 114.649 115.700 -0.818 0.000 2.372 71 S HA -0.324 4.145 4.470 -0.001 0.000 0.227 71 S C 2.250 176.202 174.600 -1.080 0.000 1.044 71 S CA 2.358 59.733 58.200 -1.376 0.000 1.050 71 S CB -0.378 62.430 63.200 -0.654 0.000 0.901 71 S HN 0.541 nan 8.310 nan 0.000 0.447 72 R N 0.261 120.421 120.500 -0.568 0.000 2.092 72 R HA -0.016 4.323 4.340 -0.001 0.000 0.231 72 R C 2.646 178.740 176.300 -0.344 0.000 1.119 72 R CA 1.422 57.309 56.100 -0.355 0.000 0.970 72 R CB -0.247 29.942 30.300 -0.185 0.000 0.864 72 R HN 0.403 nan 8.270 nan 0.000 0.440 73 R N 0.069 120.318 120.500 -0.418 0.000 2.073 73 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 73 R C 2.220 178.429 176.300 -0.152 0.000 1.134 73 R CA 2.263 58.181 56.100 -0.305 0.000 0.952 73 R CB -0.446 29.601 30.300 -0.421 0.000 0.850 73 R HN 0.307 nan 8.270 nan 0.000 0.433 74 F N 0.006 119.872 119.950 -0.141 0.000 2.084 74 F HA 0.108 4.634 4.527 -0.001 0.000 0.296 74 F C 0.486 176.238 175.800 -0.080 0.000 1.111 74 F CA 0.712 58.648 58.000 -0.106 0.000 1.224 74 F CB -0.435 38.500 39.000 -0.108 0.000 0.991 74 F HN -0.094 nan 8.300 nan 0.000 0.471 75 K N 0.885 121.344 120.400 0.098 0.000 3.263 75 K HA -0.240 4.079 4.320 -0.001 0.000 0.277 75 K C -0.425 176.256 176.600 0.136 0.000 1.207 75 K CA 0.816 57.138 56.287 0.057 0.000 0.818 75 K CB -2.345 30.163 32.500 0.013 0.000 1.313 75 K HN 0.745 nan 8.250 nan 0.000 0.512 76 N N -2.181 116.668 118.700 0.248 0.000 2.512 76 N HA 0.436 5.175 4.740 -0.001 0.000 0.184 76 N C 0.505 176.059 175.510 0.074 0.000 1.823 76 N CA 0.234 53.380 53.050 0.161 0.000 1.376 76 N CB 0.809 39.356 38.487 0.100 0.000 1.534 76 N HN 0.149 nan 8.380 nan 0.000 0.698 77 G N -0.842 107.841 108.800 -0.195 0.000 2.902 77 G HA2 0.050 4.009 3.960 -0.001 0.000 0.215 77 G HA3 0.050 4.009 3.960 -0.001 0.000 0.215 77 G C -1.062 172.964 174.900 -1.456 0.000 0.976 77 G CA -0.420 44.255 45.100 -0.707 0.000 0.794 77 G HN 0.241 nan 8.290 nan 0.000 0.557 78 F N 1.091 120.979 119.950 -0.104 0.000 2.569 78 F HA 0.800 5.326 4.527 -0.001 0.000 0.312 78 F C -0.226 175.499 175.800 -0.124 0.000 1.109 78 F CA -1.062 56.879 58.000 -0.098 0.000 0.919 78 F CB 2.384 41.355 39.000 -0.050 0.000 1.211 78 F HN 0.033 nan 8.300 nan 0.000 0.446 79 Q N 2.141 121.956 119.800 0.024 0.000 2.331 79 Q HA 0.513 4.852 4.340 -0.001 0.000 0.272 79 Q C -1.734 174.277 176.000 0.019 0.000 1.062 79 Q CA -0.338 55.452 55.803 -0.021 0.000 0.806 79 Q CB 2.709 31.383 28.738 -0.106 0.000 1.312 79 Q HN 0.791 nan 8.270 nan 0.000 0.431 80 T N 1.153 115.713 114.554 0.011 0.000 2.893 80 T HA 0.924 5.273 4.350 -0.001 0.000 0.291 80 T C -0.961 173.737 174.700 -0.004 0.000 1.028 80 T CA 0.119 62.224 62.100 0.008 0.000 0.995 80 T CB 1.460 70.335 68.868 0.011 0.000 1.051 80 T HN 0.812 nan 8.240 nan 0.000 0.470 81 G N 1.755 110.552 108.800 -0.005 0.000 2.556 81 G HA2 0.516 4.475 3.960 -0.001 0.000 0.294 81 G HA3 0.516 4.475 3.960 -0.001 0.000 0.294 81 G C -0.668 174.229 174.900 -0.006 0.000 1.516 81 G CA -0.470 44.626 45.100 -0.008 0.000 0.824 81 G HN 0.781 nan 8.290 nan 0.000 0.535 82 S N -0.825 114.872 115.700 -0.005 0.000 2.666 82 S HA 0.799 5.268 4.470 -0.001 0.000 0.230 82 S C 1.508 176.106 174.600 -0.004 0.000 1.146 82 S CA 0.518 58.715 58.200 -0.004 0.000 1.162 82 S CB 1.010 64.208 63.200 -0.004 0.000 1.085 82 S HN 1.607 nan 8.310 nan 0.000 0.514 83 A N -0.905 121.913 122.820 -0.004 0.000 1.773 83 A HA 0.772 5.091 4.320 -0.001 0.000 0.210 83 A C 0.639 178.222 177.584 -0.003 0.000 1.775 83 A CA 1.149 53.184 52.037 -0.003 0.000 1.157 83 A CB -0.596 nan 19.000 nan 0.000 1.119 83 A HN 1.738 nan 8.150 nan 0.000 0.501 84 S N -2.931 112.768 115.700 -0.003 0.000 3.226 84 S HA 0.567 5.036 4.470 -0.001 0.000 0.484 84 S C 0.433 175.031 174.600 -0.002 0.000 0.828 84 S CA 1.172 59.370 58.200 -0.002 0.000 1.255 84 S CB -1.173 nan 63.200 nan 0.000 1.327 84 S HN 2.090 nan 8.310 nan 0.000 0.496 85 K N -2.436 117.963 120.400 -0.002 0.000 7.718 85 K HA 1.037 5.357 4.320 -0.001 0.000 0.202 85 K C 0.717 177.317 176.600 -0.001 0.000 1.801 85 K CA 2.507 58.793 56.287 -0.002 0.000 1.015 85 K CB -1.803 nan 32.500 nan 0.000 1.084 85 K HN 3.256 nan 8.250 nan 0.000 0.404 86 A N -2.769 120.050 122.820 -0.002 0.000 3.661 86 A HA 0.676 4.995 4.320 -0.001 0.000 0.173 86 A C 1.273 178.856 177.584 -0.001 0.000 1.300 86 A CA 2.101 54.137 52.037 -0.001 0.000 1.160 86 A CB -1.762 nan 19.000 nan 0.000 0.922 86 A HN 2.432 nan 8.150 nan 0.000 0.447 87 S N -1.907 113.792 115.700 -0.001 0.000 2.917 87 S HA 0.860 5.329 4.470 -0.001 0.000 0.269 87 S C 1.004 175.603 174.600 -0.001 0.000 1.072 87 S CA 1.675 59.874 58.200 -0.001 0.000 0.967 87 S CB -0.397 nan 63.200 nan 0.000 0.906 87 S HN 2.534 nan 8.310 nan 0.000 0.463 88 A N 0.000 122.820 122.820 -0.001 0.000 2.254 88 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 88 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 88 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486