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 2qoz_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 Y N 1.100 121.423 120.300 0.038 0.000 2.459 2 Y HA 0.500 5.050 4.550 -0.000 0.000 0.349 2 Y C 1.147 177.081 175.900 0.058 0.000 1.266 2 Y CA -0.386 57.746 58.100 0.054 0.000 1.483 2 Y CB 0.511 39.004 38.460 0.054 0.000 1.362 2 Y HN 0.672 nan 8.280 nan 0.000 0.628 3 A N 0.542 123.524 122.820 0.270 0.000 3.134 3 A HA 0.432 4.752 4.320 -0.000 0.000 0.237 3 A C -0.924 176.832 177.584 0.287 0.000 1.233 3 A CA -0.379 51.768 52.037 0.183 0.000 1.112 3 A CB -0.871 18.176 19.000 0.077 0.000 1.365 3 A HN 0.675 nan 8.150 nan 0.000 0.796 4 V N -0.153 119.922 119.914 0.269 0.000 2.715 4 V HA 0.899 5.019 4.120 -0.000 0.000 0.299 4 V C -0.295 176.061 176.094 0.435 0.000 1.054 4 V CA 0.150 62.626 62.300 0.293 0.000 1.077 4 V CB 0.290 32.196 31.823 0.138 0.000 0.972 4 V HN 1.524 nan 8.190 nan 0.000 0.484 5 F N 0.626 120.588 119.950 0.020 0.000 2.769 5 F HA 0.577 5.104 4.527 0.000 0.000 0.313 5 F C -1.045 174.717 175.800 -0.063 0.000 1.146 5 F CA -1.529 56.452 58.000 -0.033 0.000 0.934 5 F CB 1.470 40.408 39.000 -0.103 0.000 1.283 5 F HN 0.619 nan 8.300 nan 0.000 0.443 6 Q N 2.581 122.274 119.800 -0.178 0.000 2.344 6 Q HA 0.467 4.807 4.340 -0.000 0.000 0.253 6 Q C 0.333 176.109 176.000 -0.373 0.000 1.050 6 Q CA 0.473 56.128 55.803 -0.247 0.000 0.912 6 Q CB 1.086 29.790 28.738 -0.056 0.000 1.258 6 Q HN 0.896 nan 8.270 nan 0.000 0.443 7 S N 2.579 117.956 115.700 -0.537 0.000 2.240 7 S HA 0.218 4.688 4.470 -0.000 0.000 0.154 7 S C 1.336 175.859 174.600 -0.128 0.000 1.332 7 S CA 0.269 58.204 58.200 -0.441 0.000 2.219 7 S CB -1.059 61.942 63.200 -0.331 0.000 0.433 7 S HN 0.625 nan 8.310 nan 0.000 0.355 8 G N 0.228 109.001 108.800 -0.045 0.000 2.572 8 G HA2 0.381 4.341 3.960 -0.000 0.000 0.214 8 G HA3 0.381 4.341 3.960 -0.000 0.000 0.214 8 G C 1.141 176.037 174.900 -0.006 0.000 1.246 8 G CA 0.495 45.601 45.100 0.009 0.000 0.835 8 G HN 0.949 nan 8.290 nan 0.000 0.551 9 G N -0.999 107.792 108.800 -0.014 0.000 3.342 9 G HA2 0.474 4.434 3.960 -0.000 0.000 0.252 9 G HA3 0.474 4.434 3.960 -0.000 0.000 0.252 9 G C 0.315 175.175 174.900 -0.066 0.000 1.011 9 G CA -0.085 45.000 45.100 -0.025 0.000 0.869 9 G HN 0.401 nan 8.290 nan 0.000 0.514 10 K N -0.334 120.002 120.400 -0.108 0.000 2.261 10 K HA 0.790 5.110 4.320 -0.000 0.000 0.242 10 K C -0.601 175.789 176.600 -0.349 0.000 1.083 10 K CA -0.560 55.594 56.287 -0.221 0.000 0.880 10 K CB 1.131 33.464 32.500 -0.278 0.000 1.353 10 K HN 0.053 nan 8.250 nan 0.000 0.486 11 Q N -0.402 119.074 119.800 -0.539 0.000 2.451 11 Q HA 0.549 4.889 4.340 -0.000 0.000 0.281 11 Q C -1.407 174.112 176.000 -0.803 0.000 1.099 11 Q CA -0.885 54.593 55.803 -0.542 0.000 0.806 11 Q CB 2.275 30.848 28.738 -0.275 0.000 1.419 11 Q HN 0.546 nan 8.270 nan 0.000 0.427 12 H N -0.766 118.111 119.070 -0.320 0.000 2.985 12 H HA 0.445 5.001 4.556 -0.000 0.000 0.360 12 H C -1.233 174.118 175.328 0.038 0.000 1.221 12 H CA -0.962 55.016 56.048 -0.118 0.000 1.121 12 H CB 1.365 31.073 29.762 -0.090 0.000 1.854 12 H HN 0.291 nan 8.280 nan 0.000 0.551 13 R N 1.920 122.535 120.500 0.191 0.000 3.050 13 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 13 R C -0.864 175.560 176.300 0.207 0.000 1.373 13 R CA -0.305 55.896 56.100 0.168 0.000 1.612 13 R CB 0.169 30.506 30.300 0.063 0.000 1.218 13 R HN 0.410 nan 8.270 nan 0.000 0.621 14 V N 0.875 120.948 119.914 0.266 0.000 3.170 14 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 14 V C -0.327 175.853 176.094 0.143 0.000 1.071 14 V CA 0.004 62.421 62.300 0.196 0.000 1.063 14 V CB 1.959 33.909 31.823 0.212 0.000 1.123 14 V HN 0.652 nan 8.190 nan 0.000 0.464 15 S N 2.165 117.923 115.700 0.097 0.000 2.588 15 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 15 S C -0.724 173.899 174.600 0.038 0.000 1.130 15 S CA -0.797 57.443 58.200 0.067 0.000 0.855 15 S CB 1.740 64.981 63.200 0.068 0.000 1.116 15 S HN 0.812 nan 8.310 nan 0.000 0.472 16 E N 1.517 121.729 120.200 0.019 0.000 2.406 16 E HA 0.328 4.678 4.350 -0.000 0.000 0.247 16 E C 0.983 177.593 176.600 0.016 0.000 1.160 16 E CA 0.928 57.334 56.400 0.010 0.000 0.950 16 E CB -0.049 29.651 29.700 -0.000 0.000 0.993 16 E HN 0.934 nan 8.360 nan 0.000 0.472 17 G N 3.543 112.356 108.800 0.022 0.000 3.736 17 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.196 17 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.196 17 G C -0.262 174.658 174.900 0.033 0.000 1.811 17 G CA -0.405 44.710 45.100 0.024 0.000 1.175 17 G HN 0.555 nan 8.290 nan 0.000 0.429 18 Q N 2.345 122.169 119.800 0.041 0.000 2.263 18 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 18 Q C 0.151 176.183 176.000 0.054 0.000 1.104 18 Q CA 0.584 56.416 55.803 0.048 0.000 0.909 18 Q CB 0.319 29.090 28.738 0.057 0.000 1.214 18 Q HN 0.559 nan 8.270 nan 0.000 0.400 19 T N 0.563 115.149 114.554 0.053 0.000 2.794 19 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 19 T C 0.232 174.968 174.700 0.059 0.000 0.949 19 T CA -0.598 61.539 62.100 0.062 0.000 1.101 19 T CB 0.865 69.772 68.868 0.065 0.000 0.905 19 T HN 0.573 nan 8.240 nan 0.000 0.516 20 V N 2.100 122.046 119.914 0.053 0.000 2.994 20 V HA 0.819 4.939 4.120 -0.000 0.000 0.318 20 V C -0.153 175.953 176.094 0.020 0.000 1.085 20 V CA -1.672 60.632 62.300 0.006 0.000 0.998 20 V CB 1.492 33.262 31.823 -0.088 0.000 1.063 20 V HN 1.130 nan 8.190 nan 0.000 0.447 21 R N 2.469 122.974 120.500 0.008 0.000 2.589 21 R HA 0.878 5.218 4.340 -0.000 0.000 0.293 21 R C -1.085 175.237 176.300 0.037 0.000 0.963 21 R CA -0.813 55.350 56.100 0.104 0.000 0.905 21 R CB 1.503 31.918 30.300 0.192 0.000 1.144 21 R HN 0.746 nan 8.270 nan 0.000 0.459 22 L N -0.042 121.237 121.223 0.094 0.000 2.177 22 L HA 0.493 4.833 4.340 -0.000 0.000 0.255 22 L C 0.026 176.973 176.870 0.128 0.000 1.065 22 L CA -1.452 53.428 54.840 0.067 0.000 0.982 22 L CB 0.961 43.032 42.059 0.021 0.000 1.559 22 L HN 0.493 nan 8.230 nan 0.000 0.492 23 E N 1.929 122.188 120.200 0.097 0.000 2.129 23 E HA 0.030 4.380 4.350 -0.000 0.000 0.283 23 E C -0.560 176.076 176.600 0.060 0.000 1.080 23 E CA -0.171 56.290 56.400 0.101 0.000 0.867 23 E CB 0.926 30.674 29.700 0.079 0.000 1.056 23 E HN 0.348 nan 8.360 nan 0.000 0.404 24 K N 4.147 124.573 120.400 0.044 0.000 2.587 24 K HA -0.207 4.113 4.320 -0.000 0.000 0.252 24 K C -0.654 175.898 176.600 -0.079 0.000 1.092 24 K CA 0.235 56.473 56.287 -0.082 0.000 1.135 24 K CB -0.001 32.447 32.500 -0.087 0.000 0.921 24 K HN 0.275 nan 8.250 nan 0.000 0.504 25 L N 4.308 125.479 121.223 -0.086 0.000 2.334 25 L HA 0.165 4.505 4.340 -0.000 0.000 0.277 25 L C 0.511 177.378 176.870 -0.005 0.000 1.075 25 L CA 0.139 54.974 54.840 -0.007 0.000 0.804 25 L CB 1.550 43.647 42.059 0.063 0.000 1.174 25 L HN 0.648 nan 8.230 nan 0.000 0.438 26 D N 3.963 124.365 120.400 0.004 0.000 2.982 26 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 26 D C 0.171 176.486 176.300 0.025 0.000 1.168 26 D CA 0.271 54.275 54.000 0.006 0.000 0.947 26 D CB 0.412 41.202 40.800 -0.016 0.000 1.147 26 D HN 0.138 nan 8.370 nan 0.000 0.450 27 I N 0.581 121.193 120.570 0.070 0.000 2.603 27 I HA 0.305 4.475 4.170 -0.000 0.000 0.300 27 I C 0.920 177.065 176.117 0.046 0.000 1.017 27 I CA -1.352 59.976 61.300 0.047 0.000 1.098 27 I CB 1.381 39.407 38.000 0.043 0.000 1.279 27 I HN -0.046 nan 8.210 nan 0.000 0.437 28 A N 3.706 126.515 122.820 -0.018 0.000 2.567 28 A HA 0.144 4.464 4.320 -0.000 0.000 0.236 28 A C 1.251 178.777 177.584 -0.096 0.000 1.088 28 A CA 0.483 52.477 52.037 -0.072 0.000 0.776 28 A CB -0.213 18.752 19.000 -0.058 0.000 1.033 28 A HN 0.852 nan 8.150 nan 0.000 0.513 29 T N 0.078 114.527 114.554 -0.175 0.000 3.035 29 T HA 0.181 4.531 4.350 -0.000 0.000 0.268 29 T C 1.033 175.696 174.700 -0.062 0.000 1.109 29 T CA 1.248 63.240 62.100 -0.180 0.000 1.119 29 T CB 0.013 68.761 68.868 -0.200 0.000 0.900 29 T HN 1.157 nan 8.240 nan 0.000 0.503 30 G N 0.927 109.697 108.800 -0.049 0.000 4.904 30 G HA2 0.455 4.415 3.960 -0.000 0.000 0.265 30 G HA3 0.455 4.415 3.960 -0.000 0.000 0.265 30 G C -0.695 174.190 174.900 -0.026 0.000 1.227 30 G CA -0.404 44.680 45.100 -0.027 0.000 0.926 30 G HN 0.355 nan 8.290 nan 0.000 0.581 31 E N 0.356 120.543 120.200 -0.022 0.000 2.312 31 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 31 E C -0.760 175.818 176.600 -0.037 0.000 0.894 31 E CA -0.510 55.872 56.400 -0.031 0.000 0.773 31 E CB 1.949 31.629 29.700 -0.035 0.000 1.241 31 E HN 0.061 nan 8.360 nan 0.000 0.432 32 T N 1.467 115.988 114.554 -0.055 0.000 2.907 32 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 32 T C -0.399 174.224 174.700 -0.129 0.000 1.004 32 T CA -0.634 61.417 62.100 -0.081 0.000 1.063 32 T CB 1.160 69.983 68.868 -0.074 0.000 0.992 32 T HN 0.375 nan 8.240 nan 0.000 0.483 33 V N 0.048 119.834 119.914 -0.212 0.000 3.001 33 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 33 V C -0.897 174.915 176.094 -0.469 0.000 1.099 33 V CA -1.161 60.935 62.300 -0.340 0.000 0.989 33 V CB 2.095 33.646 31.823 -0.453 0.000 1.040 33 V HN 0.865 nan 8.190 nan 0.000 0.434 34 E N 2.171 122.107 120.200 -0.439 0.000 2.155 34 E HA 0.519 4.869 4.350 -0.000 0.000 0.264 34 E C -1.824 174.563 176.600 -0.354 0.000 0.886 34 E CA -0.377 55.812 56.400 -0.351 0.000 0.752 34 E CB 1.960 31.556 29.700 -0.174 0.000 1.133 34 E HN 0.621 nan 8.360 nan 0.000 0.414 35 F N 1.419 121.321 119.950 -0.081 0.000 2.391 35 F HA 0.311 4.838 4.527 0.000 0.000 0.359 35 F C 0.956 176.701 175.800 -0.091 0.000 1.122 35 F CA -0.581 57.383 58.000 -0.060 0.000 1.120 35 F CB 1.424 40.368 39.000 -0.093 0.000 1.142 35 F HN 0.605 nan 8.300 nan 0.000 0.483 36 A N 1.897 124.767 122.820 0.083 0.000 2.252 36 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 36 A C 1.458 178.907 177.584 -0.224 0.000 1.188 36 A CA 0.107 52.121 52.037 -0.038 0.000 0.863 36 A CB -0.218 18.756 19.000 -0.043 0.000 0.893 36 A HN 0.566 nan 8.150 nan 0.000 0.495 37 E N 0.110 120.132 120.200 -0.298 0.000 2.405 37 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 37 E C 0.193 176.526 176.600 -0.446 0.000 1.149 37 E CA -0.069 55.806 56.400 -0.875 0.000 0.933 37 E CB -0.402 29.001 29.700 -0.494 0.000 1.028 37 E HN 0.276 nan 8.360 nan 0.000 0.487 38 V N 1.294 121.153 119.914 -0.091 0.000 2.614 38 V HA 0.122 4.242 4.120 -0.000 0.000 0.291 38 V C 0.301 176.579 176.094 0.307 0.000 1.049 38 V CA 0.012 62.407 62.300 0.157 0.000 1.038 38 V CB 0.500 32.386 31.823 0.105 0.000 0.980 38 V HN 0.371 nan 8.190 nan 0.000 0.481 39 L N 4.655 126.079 121.223 0.334 0.000 3.291 39 L HA 0.697 5.037 4.340 -0.000 0.000 0.307 39 L C -0.389 176.588 176.870 0.178 0.000 1.303 39 L CA -0.132 54.891 54.840 0.306 0.000 0.949 39 L CB 0.137 42.391 42.059 0.325 0.000 1.375 39 L HN 0.623 nan 8.230 nan 0.000 0.596 40 M N 2.434 122.135 119.600 0.169 0.000 2.860 40 M HA 0.460 4.940 4.480 -0.000 0.000 0.270 40 M C -2.322 174.086 176.300 0.178 0.000 0.988 40 M CA -0.403 54.989 55.300 0.153 0.000 0.807 40 M CB 3.028 35.703 32.600 0.124 0.000 1.708 40 M HN 0.264 nan 8.290 nan 0.000 0.558 41 I N -0.721 119.968 120.570 0.199 0.000 2.775 41 I HA 0.717 4.887 4.170 -0.000 0.000 0.295 41 I C -0.164 176.058 176.117 0.175 0.000 1.287 41 I CA -0.586 60.818 61.300 0.175 0.000 1.029 41 I CB 0.869 38.925 38.000 0.094 0.000 1.282 41 I HN 0.825 nan 8.210 nan 0.000 0.426 42 A N 5.413 128.243 122.820 0.016 0.000 2.353 42 A HA 0.201 4.521 4.320 -0.000 0.000 0.218 42 A C 1.278 178.765 177.584 -0.162 0.000 1.760 42 A CA 1.378 53.235 52.037 -0.301 0.000 0.638 42 A CB -0.823 17.636 19.000 -0.902 0.000 1.280 42 A HN 1.105 nan 8.150 nan 0.000 0.511 43 N N -0.803 117.795 118.700 -0.169 0.000 1.320 43 N HA -0.308 4.432 4.740 -0.000 0.000 0.139 43 N C 1.354 176.819 175.510 -0.075 0.000 0.550 43 N CA 2.490 55.482 53.050 -0.096 0.000 1.036 43 N CB -1.751 36.707 38.487 -0.049 0.000 1.344 43 N HN 0.931 nan 8.380 nan 0.000 0.468 44 G N 0.900 109.677 108.800 -0.039 0.000 2.670 44 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 44 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 44 G C 0.255 175.150 174.900 -0.009 0.000 1.342 44 G CA 0.751 45.837 45.100 -0.022 0.000 0.902 44 G HN 0.734 nan 8.290 nan 0.000 0.553 45 E N 1.943 122.147 120.200 0.007 0.000 2.200 45 E HA 0.161 4.511 4.350 -0.000 0.000 0.283 45 E C -0.180 176.447 176.600 0.045 0.000 1.015 45 E CA -0.420 55.995 56.400 0.025 0.000 0.819 45 E CB 1.110 30.825 29.700 0.025 0.000 1.081 45 E HN 0.609 nan 8.360 nan 0.000 0.397 46 E N 2.812 123.055 120.200 0.071 0.000 2.053 46 E HA 0.091 4.441 4.350 -0.000 0.000 0.297 46 E C -0.211 176.452 176.600 0.104 0.000 1.173 46 E CA -0.285 56.192 56.400 0.129 0.000 1.219 46 E CB -0.145 29.664 29.700 0.183 0.000 1.103 46 E HN 0.040 nan 8.360 nan 0.000 0.476 47 V N 3.795 123.762 119.914 0.089 0.000 2.399 47 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 47 V C 0.218 176.361 176.094 0.081 0.000 1.089 47 V CA 0.131 62.475 62.300 0.073 0.000 1.196 47 V CB -1.409 30.454 31.823 0.065 0.000 1.221 47 V HN 0.524 nan 8.190 nan 0.000 0.482 48 K N 4.846 125.287 120.400 0.067 0.000 2.480 48 K HA 0.392 4.712 4.320 -0.000 0.000 0.241 48 K C 0.124 176.747 176.600 0.038 0.000 1.261 48 K CA -0.524 55.796 56.287 0.055 0.000 1.193 48 K CB -0.988 31.534 32.500 0.037 0.000 1.598 48 K HN 0.653 nan 8.250 nan 0.000 0.278 49 I N -1.503 119.098 120.570 0.051 0.000 2.770 49 I HA -0.252 3.918 4.170 -0.000 0.000 0.144 49 I C 1.031 177.149 176.117 0.002 0.000 0.891 49 I CA 0.877 62.199 61.300 0.035 0.000 2.752 49 I CB -0.564 37.465 38.000 0.049 0.000 0.585 49 I HN 0.539 nan 8.210 nan 0.000 0.353 50 G N 5.106 113.908 108.800 0.002 0.000 2.559 50 G HA2 0.294 4.254 3.960 -0.000 0.000 0.216 50 G HA3 0.294 4.254 3.960 -0.000 0.000 0.216 50 G C 0.566 175.447 174.900 -0.030 0.000 1.126 50 G CA 0.704 45.798 45.100 -0.010 0.000 0.778 50 G HN 1.371 nan 8.290 nan 0.000 0.543 51 V N -5.444 114.445 119.914 -0.042 0.000 3.159 51 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 51 V C -2.975 173.029 176.094 -0.149 0.000 1.190 51 V CA -3.110 59.144 62.300 -0.077 0.000 1.037 51 V CB 1.698 33.493 31.823 -0.045 0.000 1.060 51 V HN -0.181 nan 8.190 nan 0.000 0.437 52 P HA 0.080 nan 4.420 nan 0.000 0.238 52 P C -0.610 176.339 177.300 -0.585 0.000 1.090 52 P CA 0.953 63.659 63.100 -0.658 0.000 0.944 52 P CB -0.865 30.500 31.700 -0.558 0.000 0.881 53 F N -0.724 119.249 119.950 0.038 0.000 2.183 53 F HA -0.256 4.271 4.527 -0.000 0.000 0.318 53 F C 0.402 176.229 175.800 0.044 0.000 0.129 53 F CA -0.076 57.954 58.000 0.050 0.000 0.912 53 F CB -1.381 37.656 39.000 0.061 0.000 4.134 53 F HN 0.190 nan 8.300 nan 0.000 0.137 54 V N 2.209 122.288 119.914 0.276 0.000 2.487 54 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 54 V C 0.373 176.549 176.094 0.136 0.000 1.028 54 V CA -0.023 62.371 62.300 0.155 0.000 0.860 54 V CB 1.367 33.261 31.823 0.118 0.000 0.991 54 V HN 0.835 nan 8.190 nan 0.000 0.427 55 D N 5.540 126.003 120.400 0.105 0.000 2.242 55 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 55 D C 1.183 177.522 176.300 0.064 0.000 1.005 55 D CA 1.693 55.743 54.000 0.083 0.000 0.856 55 D CB -0.895 39.941 40.800 0.061 0.000 1.001 55 D HN 0.805 nan 8.370 nan 0.000 0.452 56 G N -0.656 108.175 108.800 0.052 0.000 2.519 56 G HA2 0.488 4.448 3.960 -0.000 0.000 0.306 56 G HA3 0.488 4.448 3.960 -0.000 0.000 0.306 56 G C 0.061 174.985 174.900 0.041 0.000 0.965 56 G CA 0.039 45.162 45.100 0.039 0.000 1.291 56 G HN 0.647 nan 8.290 nan 0.000 0.450 57 G N -0.626 108.196 108.800 0.037 0.000 2.219 57 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 57 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 57 G C -1.749 173.165 174.900 0.023 0.000 1.712 57 G CA -0.053 45.067 45.100 0.033 0.000 0.905 57 G HN 1.218 nan 8.290 nan 0.000 0.706 58 V N 3.107 123.024 119.914 0.005 0.000 3.049 58 V HA 0.842 4.962 4.120 -0.000 0.000 0.309 58 V C -1.127 174.950 176.094 -0.030 0.000 1.148 58 V CA -1.107 61.187 62.300 -0.011 0.000 0.990 58 V CB 2.185 33.995 31.823 -0.023 0.000 1.039 58 V HN 0.744 nan 8.190 nan 0.000 0.430 59 I N 5.316 125.860 120.570 -0.043 0.000 2.420 59 I HA 0.458 4.628 4.170 -0.000 0.000 0.282 59 I C -0.125 175.936 176.117 -0.093 0.000 1.019 59 I CA -0.577 60.677 61.300 -0.077 0.000 1.130 59 I CB 1.527 39.422 38.000 -0.174 0.000 1.262 59 I HN 0.509 nan 8.210 nan 0.000 0.454 60 K N 4.934 125.273 120.400 -0.101 0.000 2.098 60 K HA 0.878 5.198 4.320 -0.000 0.000 0.261 60 K C -0.451 176.086 176.600 -0.104 0.000 0.987 60 K CA -0.598 55.605 56.287 -0.139 0.000 0.916 60 K CB 2.175 34.613 32.500 -0.103 0.000 1.039 60 K HN 0.666 nan 8.250 nan 0.000 0.455 61 A N 1.561 124.303 122.820 -0.130 0.000 2.605 61 A HA 0.354 4.674 4.320 -0.000 0.000 0.294 61 A C -1.692 175.863 177.584 -0.048 0.000 1.062 61 A CA -0.709 51.300 52.037 -0.046 0.000 0.682 61 A CB 1.601 20.634 19.000 0.055 0.000 1.278 61 A HN 0.680 nan 8.150 nan 0.000 0.410 62 E N 0.400 120.597 120.200 -0.004 0.000 2.204 62 E HA 0.527 4.877 4.350 -0.000 0.000 0.276 62 E C -0.312 176.310 176.600 0.037 0.000 0.974 62 E CA -0.451 55.950 56.400 0.002 0.000 0.815 62 E CB 1.559 31.261 29.700 0.003 0.000 1.119 62 E HN 1.250 nan 8.360 nan 0.000 0.393 63 V N 2.678 122.617 119.914 0.043 0.000 2.421 63 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 63 V C 0.149 176.292 176.094 0.082 0.000 1.031 63 V CA -0.684 61.666 62.300 0.085 0.000 1.032 63 V CB 0.717 32.610 31.823 0.117 0.000 1.009 63 V HN 0.477 nan 8.190 nan 0.000 0.477 64 V N 5.504 125.474 119.914 0.094 0.000 2.135 64 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 64 V C 1.029 177.183 176.094 0.100 0.000 1.607 64 V CA 0.449 62.800 62.300 0.086 0.000 1.585 64 V CB -1.436 30.440 31.823 0.088 0.000 1.470 64 V HN 1.878 nan 8.190 nan 0.000 0.513 65 A N 1.487 124.368 122.820 0.102 0.000 2.770 65 A HA -0.117 4.203 4.320 -0.000 0.000 0.674 65 A C -0.075 177.624 177.584 0.192 0.000 0.315 65 A CA 0.255 52.356 52.037 0.107 0.000 0.133 65 A CB -0.823 18.217 19.000 0.066 0.000 3.903 65 A HN 0.760 nan 8.150 nan 0.000 0.543 66 H N -0.193 118.807 119.070 -0.118 0.000 2.994 66 H HA 0.881 5.437 4.556 -0.000 0.000 0.276 66 H C 0.925 176.056 175.328 -0.329 0.000 1.575 66 H CA 0.079 55.990 56.048 -0.228 0.000 1.583 66 H CB 1.053 30.772 29.762 -0.072 0.000 1.735 66 H HN 2.206 nan 8.280 nan 0.000 0.901 67 G N -0.657 108.018 108.800 -0.207 0.000 2.352 67 G HA2 0.290 4.250 3.960 -0.000 0.000 0.302 67 G HA3 0.290 4.250 3.960 -0.000 0.000 0.302 67 G C -1.605 173.196 174.900 -0.165 0.000 1.370 67 G CA -1.102 43.887 45.100 -0.186 0.000 0.918 67 G HN 0.473 nan 8.290 nan 0.000 0.610 68 R N -0.098 120.375 120.500 -0.045 0.000 2.513 68 R HA 0.598 4.938 4.340 -0.000 0.000 0.301 68 R C 0.783 177.136 176.300 0.087 0.000 0.968 68 R CA -0.276 55.758 56.100 -0.111 0.000 0.872 68 R CB 2.020 31.918 30.300 -0.670 0.000 1.177 68 R HN 0.956 nan 8.270 nan 0.000 0.444 69 G N 1.878 110.742 108.800 0.106 0.000 2.750 69 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.250 69 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.250 69 G C 0.015 174.865 174.900 -0.083 0.000 1.230 69 G CA -0.424 44.636 45.100 -0.067 0.000 0.883 69 G HN 0.615 nan 8.290 nan 0.000 0.573 70 E N -0.542 119.609 120.200 -0.081 0.000 2.494 70 E HA 0.124 4.474 4.350 -0.000 0.000 0.262 70 E C 0.283 176.840 176.600 -0.070 0.000 1.294 70 E CA -0.159 56.201 56.400 -0.066 0.000 1.062 70 E CB 0.322 29.990 29.700 -0.053 0.000 0.982 70 E HN 0.524 nan 8.360 nan 0.000 0.495 71 K N 0.100 120.467 120.400 -0.055 0.000 2.183 71 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 71 K C -1.107 175.486 176.600 -0.011 0.000 1.009 71 K CA -0.807 55.453 56.287 -0.044 0.000 0.888 71 K CB 0.768 33.243 32.500 -0.042 0.000 1.078 71 K HN 0.446 nan 8.250 nan 0.000 0.459 72 V N 2.456 122.384 119.914 0.023 0.000 2.483 72 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 72 V C -0.521 175.599 176.094 0.042 0.000 1.035 72 V CA -1.152 61.173 62.300 0.041 0.000 0.896 72 V CB 1.220 33.091 31.823 0.080 0.000 0.986 72 V HN 0.635 nan 8.190 nan 0.000 0.447 73 K N 4.725 125.137 120.400 0.019 0.000 2.227 73 K HA 0.598 4.918 4.320 -0.000 0.000 0.280 73 K C -0.766 175.839 176.600 0.008 0.000 1.041 73 K CA -0.216 56.077 56.287 0.011 0.000 0.905 73 K CB 1.924 34.422 32.500 -0.004 0.000 1.068 73 K HN 0.698 nan 8.250 nan 0.000 0.470 74 I N 3.428 124.003 120.570 0.009 0.000 2.405 74 I HA 0.150 4.320 4.170 -0.000 0.000 0.280 74 I C -0.390 175.722 176.117 -0.010 0.000 1.027 74 I CA -0.971 60.328 61.300 -0.000 0.000 1.161 74 I CB 1.407 39.408 38.000 0.001 0.000 1.300 74 I HN 0.085 nan 8.210 nan 0.000 0.463 75 V N 6.401 126.307 119.914 -0.015 0.000 2.612 75 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 75 V C 0.088 176.161 176.094 -0.035 0.000 1.046 75 V CA -0.715 61.571 62.300 -0.024 0.000 0.946 75 V CB 1.764 33.576 31.823 -0.018 0.000 1.003 75 V HN 0.623 nan 8.190 nan 0.000 0.459 76 K N 4.177 124.525 120.400 -0.087 0.000 2.814 76 K HA 0.356 4.676 4.320 -0.000 0.000 0.205 76 K C -1.357 175.054 176.600 -0.316 0.000 1.093 76 K CA -0.203 55.969 56.287 -0.192 0.000 1.035 76 K CB 1.332 33.666 32.500 -0.277 0.000 1.220 76 K HN 0.585 nan 8.250 nan 0.000 0.576 77 F N 1.756 121.556 119.950 -0.251 0.000 2.436 77 F HA 0.490 5.017 4.527 -0.000 0.000 0.340 77 F C -0.561 175.179 175.800 -0.100 0.000 1.113 77 F CA -0.814 57.066 58.000 -0.200 0.000 1.022 77 F CB 1.105 40.037 39.000 -0.113 0.000 1.128 77 F HN 0.155 nan 8.300 nan 0.000 0.466 78 R N 6.847 126.800 120.500 -0.913 0.000 2.371 78 R HA 0.351 4.691 4.340 -0.000 0.000 0.312 78 R C -0.403 175.339 176.300 -0.930 0.000 0.980 78 R CA -0.903 54.827 56.100 -0.618 0.000 0.867 78 R CB 0.850 31.080 30.300 -0.115 0.000 1.163 78 R HN 0.936 nan 8.270 nan 0.000 0.492 79 R N 2.904 122.949 120.500 -0.759 0.000 2.827 79 R HA 0.094 4.434 4.340 -0.000 0.000 0.269 79 R C -0.245 175.968 176.300 -0.144 0.000 1.048 79 R CA -0.106 55.794 56.100 -0.334 0.000 1.173 79 R CB 0.365 30.720 30.300 0.093 0.000 1.070 79 R HN 0.722 nan 8.270 nan 0.000 0.498 80 R N -0.699 119.784 120.500 -0.029 0.000 3.946 80 R HA -0.191 4.149 4.340 -0.000 0.000 0.329 80 R C -0.448 175.836 176.300 -0.027 0.000 1.209 80 R CA 1.693 57.789 56.100 -0.007 0.000 0.909 80 R CB -1.033 29.264 30.300 -0.004 0.000 1.355 80 R HN 0.696 nan 8.270 nan 0.000 0.539 81 K N -2.097 118.275 120.400 -0.047 0.000 1.763 81 K HA 0.371 4.691 4.320 -0.000 0.000 0.265 81 K C 0.658 177.321 176.600 0.105 0.000 0.886 81 K CA -0.668 55.611 56.287 -0.013 0.000 0.737 81 K CB -0.011 32.473 32.500 -0.025 0.000 2.312 81 K HN -0.099 nan 8.250 nan 0.000 0.831 82 H N -0.827 118.231 119.070 -0.019 0.000 2.408 82 H HA 0.225 4.781 4.556 -0.000 0.000 0.271 82 H C -0.461 174.899 175.328 0.053 0.000 0.957 82 H CA -0.263 55.796 56.048 0.018 0.000 1.170 82 H CB -0.030 29.752 29.762 0.033 0.000 1.458 82 H HN 0.427 nan 8.280 nan 0.000 0.491 83 Y N 2.774 123.091 120.300 0.027 0.000 3.036 83 Y HA -0.124 4.426 4.550 -0.000 0.000 0.354 83 Y C 0.274 176.137 175.900 -0.062 0.000 1.267 83 Y CA 0.480 58.560 58.100 -0.033 0.000 1.606 83 Y CB 0.241 38.665 38.460 -0.060 0.000 1.164 83 Y HN 0.115 nan 8.280 nan 0.000 0.587 84 R N 6.388 126.751 120.500 -0.228 0.000 2.983 84 R HA 0.190 4.530 4.340 -0.000 0.000 0.290 84 R C -1.869 174.316 176.300 -0.191 0.000 1.327 84 R CA -0.571 55.393 56.100 -0.226 0.000 1.062 84 R CB 0.979 31.285 30.300 0.010 0.000 1.307 84 R HN 0.734 nan 8.270 nan 0.000 0.389 85 K N 2.297 122.527 120.400 -0.284 0.000 2.267 85 K HA 0.440 4.760 4.320 -0.000 0.000 0.246 85 K C -0.667 175.889 176.600 -0.073 0.000 0.954 85 K CA -0.782 55.427 56.287 -0.130 0.000 0.824 85 K CB 2.172 34.609 32.500 -0.105 0.000 1.167 85 K HN 0.418 nan 8.250 nan 0.000 0.431 86 Q N 2.035 121.817 119.800 -0.030 0.000 3.412 86 Q HA 0.101 4.441 4.340 -0.000 0.000 0.219 86 Q C -1.490 174.510 176.000 0.000 0.000 0.913 86 Q CA -0.276 55.517 55.803 -0.017 0.000 0.722 86 Q CB 1.996 30.724 28.738 -0.017 0.000 1.385 86 Q HN 0.405 nan 8.270 nan 0.000 0.461 87 Q N 0.733 120.537 119.800 0.008 0.000 2.222 87 Q HA 0.722 5.062 4.340 -0.000 0.000 0.252 87 Q C -0.593 175.428 176.000 0.035 0.000 0.926 87 Q CA -0.587 55.231 55.803 0.025 0.000 0.899 87 Q CB 1.267 30.023 28.738 0.031 0.000 1.250 87 Q HN 0.609 nan 8.270 nan 0.000 0.441 88 G N 1.404 110.233 108.800 0.049 0.000 2.417 88 G HA2 0.476 4.436 3.960 -0.000 0.000 0.334 88 G HA3 0.476 4.436 3.960 -0.000 0.000 0.334 88 G C -1.757 173.216 174.900 0.122 0.000 1.150 88 G CA -0.201 44.935 45.100 0.059 0.000 0.923 88 G HN 0.725 nan 8.290 nan 0.000 0.485 89 H N -0.410 118.652 119.070 -0.014 0.000 2.961 89 H HA 0.593 5.149 4.556 -0.000 0.000 0.371 89 H C 0.693 176.000 175.328 -0.035 0.000 1.190 89 H CA -0.843 55.197 56.048 -0.015 0.000 1.138 89 H CB 2.002 31.762 29.762 -0.003 0.000 1.816 89 H HN 0.412 nan 8.280 nan 0.000 0.551 90 R N 1.035 121.203 120.500 -0.553 0.000 2.444 90 R HA 0.110 4.450 4.340 -0.000 0.000 0.201 90 R C -0.627 175.430 176.300 -0.404 0.000 0.861 90 R CA -0.004 55.871 56.100 -0.374 0.000 1.034 90 R CB 0.587 30.688 30.300 -0.331 0.000 1.347 90 R HN 0.677 nan 8.270 nan 0.000 0.659 91 Q N -0.313 119.102 119.800 -0.643 0.000 3.203 91 Q HA -0.197 4.143 4.340 -0.000 0.000 0.033 91 Q C -1.614 174.329 176.000 -0.096 0.000 1.693 91 Q CA 0.562 56.224 55.803 -0.235 0.000 0.254 91 Q CB -0.619 28.123 28.738 0.007 0.000 0.583 91 Q HN 0.232 nan 8.270 nan 0.000 0.322 92 W N 4.378 125.708 121.300 0.049 0.000 2.213 92 W HA 0.729 5.389 4.660 0.000 0.000 0.356 92 W C 0.344 176.987 176.519 0.206 0.000 1.273 92 W CA 0.618 58.014 57.345 0.087 0.000 1.391 92 W CB 0.835 30.306 29.460 0.019 0.000 1.187 92 W HN 0.642 nan 8.180 nan 0.000 0.649 93 F N -0.313 119.827 119.950 0.317 0.000 2.740 93 F HA 0.513 5.040 4.527 0.000 0.000 0.312 93 F C -0.905 174.917 175.800 0.037 0.000 1.121 93 F CA -1.059 57.015 58.000 0.124 0.000 0.977 93 F CB 0.183 39.227 39.000 0.073 0.000 1.265 93 F HN 0.312 nan 8.300 nan 0.000 0.443 94 T N -0.536 113.907 114.554 -0.185 0.000 2.883 94 T HA 0.754 5.104 4.350 -0.000 0.000 0.284 94 T C -1.539 173.154 174.700 -0.012 0.000 1.041 94 T CA -0.693 61.169 62.100 -0.398 0.000 1.007 94 T CB 2.471 71.058 68.868 -0.468 0.000 1.220 94 T HN 0.703 nan 8.240 nan 0.000 0.552 95 D N -0.382 120.029 120.400 0.018 0.000 2.523 95 D HA 0.662 5.302 4.640 -0.000 0.000 0.236 95 D C -0.855 175.520 176.300 0.126 0.000 1.094 95 D CA -0.320 53.761 54.000 0.135 0.000 0.942 95 D CB 2.468 43.369 40.800 0.169 0.000 1.447 95 D HN 0.752 nan 8.370 nan 0.000 0.479 96 V N -1.449 118.545 119.914 0.133 0.000 3.048 96 V HA 0.438 4.558 4.120 -0.000 0.000 0.303 96 V C 0.344 176.502 176.094 0.107 0.000 1.214 96 V CA -0.889 61.492 62.300 0.136 0.000 0.984 96 V CB 2.316 34.273 31.823 0.223 0.000 1.054 96 V HN 0.569 nan 8.190 nan 0.000 0.430 97 K N 1.261 121.710 120.400 0.083 0.000 2.348 97 K HA 0.470 4.790 4.320 -0.000 0.000 0.194 97 K C -0.207 176.424 176.600 0.052 0.000 1.052 97 K CA 0.110 56.434 56.287 0.061 0.000 1.004 97 K CB 0.134 32.661 32.500 0.044 0.000 0.873 97 K HN 0.710 nan 8.250 nan 0.000 0.523 98 I N 1.249 121.852 120.570 0.055 0.000 8.455 98 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 98 I C -0.389 175.731 176.117 0.005 0.000 1.855 98 I CA 1.293 62.609 61.300 0.027 0.000 2.041 98 I CB -0.848 37.165 38.000 0.023 0.000 3.831 98 I HN 0.445 nan 8.210 nan 0.000 0.170 99 T N 1.763 116.309 114.554 -0.015 0.000 3.684 99 T HA 0.495 4.845 4.350 -0.000 0.000 0.317 99 T C 0.774 175.456 174.700 -0.031 0.000 0.922 99 T CA -0.073 62.016 62.100 -0.018 0.000 0.999 99 T CB 0.136 68.995 68.868 -0.016 0.000 1.204 99 T HN 0.929 nan 8.240 nan 0.000 0.534 100 G N 2.109 110.883 108.800 -0.043 0.000 3.142 100 G HA2 0.511 4.471 3.960 -0.000 0.000 0.178 100 G HA3 0.511 4.471 3.960 -0.000 0.000 0.178 100 G C 0.007 174.885 174.900 -0.036 0.000 1.941 100 G CA -0.538 44.533 45.100 -0.049 0.000 0.902 100 G HN 0.536 nan 8.290 nan 0.000 0.517 101 I N 0.639 121.187 120.570 -0.037 0.000 8.319 101 I HA -0.181 3.989 4.170 -0.000 0.000 0.126 101 I C 0.354 176.465 176.117 -0.011 0.000 1.836 101 I CA 1.111 62.401 61.300 -0.018 0.000 2.073 101 I CB -2.150 35.843 38.000 -0.011 0.000 3.775 101 I HN 1.102 nan 8.210 nan 0.000 0.180 102 S N 2.873 118.571 115.700 -0.003 0.000 2.764 102 S HA 0.976 5.446 4.470 -0.000 0.000 0.289 102 S C -0.752 173.854 174.600 0.010 0.000 1.235 102 S CA -0.030 58.170 58.200 -0.000 0.000 1.081 102 S CB 2.293 65.489 63.200 -0.007 0.000 1.319 102 S HN 2.190 nan 8.310 nan 0.000 0.492 103 A N 0.000 122.825 122.820 0.009 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.047 52.037 0.016 0.000 0.836 103 A CB 0.000 19.011 19.000 0.019 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486