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 3f1g_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.629 123.198 120.570 -0.002 0.000 2.389 4 I HA 0.298 4.468 4.170 0.000 0.000 0.288 4 I C -0.473 175.643 176.117 -0.002 0.000 0.999 4 I CA -0.414 60.885 61.300 -0.002 0.000 1.129 4 I CB 1.436 39.434 38.000 -0.002 0.000 1.288 4 I HN 0.097 nan 8.210 nan 0.000 0.444 5 R N 7.967 128.465 120.500 -0.002 0.000 2.198 5 R HA 0.511 4.851 4.340 0.000 0.000 0.339 5 R C -0.531 175.767 176.300 -0.003 0.000 1.020 5 R CA -0.481 55.618 56.100 -0.002 0.000 0.864 5 R CB 0.807 31.105 30.300 -0.002 0.000 1.105 5 R HN 0.669 nan 8.270 nan 0.000 0.463 6 I N 2.467 123.035 120.570 -0.004 0.000 2.330 6 I HA 0.416 4.586 4.170 0.000 0.000 0.289 6 I C -0.549 175.565 176.117 -0.005 0.000 1.001 6 I CA -0.909 60.388 61.300 -0.005 0.000 1.193 6 I CB 1.376 39.373 38.000 -0.005 0.000 1.345 6 I HN 0.208 nan 8.210 nan 0.000 0.461 7 K N 6.237 126.633 120.400 -0.007 0.000 2.118 7 K HA 0.594 4.914 4.320 0.000 0.000 0.267 7 K C -0.982 175.612 176.600 -0.011 0.000 0.991 7 K CA -0.740 55.542 56.287 -0.007 0.000 0.916 7 K CB 2.314 34.808 32.500 -0.009 0.000 1.041 7 K HN 0.578 nan 8.250 nan 0.000 0.455 8 L N 3.242 124.459 121.223 -0.009 0.000 2.471 8 L HA 0.335 4.675 4.340 0.000 0.000 0.263 8 L C -0.335 176.527 176.870 -0.014 0.000 0.985 8 L CA -0.105 54.727 54.840 -0.013 0.000 0.868 8 L CB 1.353 43.408 42.059 -0.007 0.000 1.203 8 L HN 0.407 nan 8.230 nan 0.000 0.429 9 R N 1.535 122.012 120.500 -0.039 0.000 2.598 9 R HA 0.956 5.296 4.340 0.000 0.000 0.279 9 R C -0.106 176.125 176.300 -0.115 0.000 0.984 9 R CA -1.002 55.061 56.100 -0.062 0.000 0.999 9 R CB 2.065 32.315 30.300 -0.084 0.000 1.114 9 R HN 0.662 nan 8.270 nan 0.000 0.493 10 G N 0.438 109.156 108.800 -0.137 0.000 2.442 10 G HA2 0.220 4.180 3.960 0.000 0.000 0.296 10 G HA3 0.220 4.180 3.960 0.000 0.000 0.296 10 G C -0.492 174.364 174.900 -0.072 0.000 1.564 10 G CA -0.842 44.131 45.100 -0.213 0.000 0.828 10 G HN 0.516 nan 8.290 nan 0.000 0.571 11 F N -0.284 119.734 119.950 0.113 0.000 2.234 11 F HA 0.153 4.680 4.527 0.000 0.000 0.296 11 F C 1.323 177.293 175.800 0.284 0.000 1.089 11 F CA 0.279 58.361 58.000 0.136 0.000 1.343 11 F CB 0.541 39.581 39.000 0.066 0.000 1.040 11 F HN 0.230 nan 8.300 nan 0.000 0.498 12 D N 0.214 120.810 120.400 0.327 0.000 2.380 12 D HA -0.007 4.633 4.640 0.000 0.000 0.230 12 D C 1.181 177.507 176.300 0.042 0.000 1.154 12 D CA -0.015 54.090 54.000 0.175 0.000 0.859 12 D CB 0.301 41.144 40.800 0.071 0.000 1.045 12 D HN 0.362 nan 8.370 nan 0.000 0.495 13 H N 3.314 122.295 119.070 -0.148 0.000 2.462 13 H HA 0.016 4.572 4.556 0.000 0.000 0.292 13 H C 0.833 176.056 175.328 -0.175 0.000 1.049 13 H CA 0.633 56.457 56.048 -0.373 0.000 1.334 13 H CB 0.389 29.563 29.762 -0.979 0.000 1.404 13 H HN 0.280 nan 8.280 nan 0.000 0.544 14 K N 0.636 120.546 120.400 -0.817 0.000 2.097 14 K HA -0.098 4.222 4.320 0.000 0.000 0.206 14 K C 2.534 179.008 176.600 -0.210 0.000 1.049 14 K CA 2.052 58.032 56.287 -0.512 0.000 0.933 14 K CB 0.018 32.244 32.500 -0.457 0.000 0.717 14 K HN 0.537 nan 8.250 nan 0.000 0.442 15 T N -0.244 114.218 114.554 -0.152 0.000 2.939 15 T HA -0.009 4.341 4.350 0.000 0.000 0.254 15 T C 1.858 176.528 174.700 -0.050 0.000 1.041 15 T CA 0.114 62.170 62.100 -0.075 0.000 1.142 15 T CB -0.168 68.674 68.868 -0.044 0.000 0.874 15 T HN 0.000 nan 8.240 nan 0.000 0.452 16 L N 1.598 122.796 121.223 -0.041 0.000 2.042 16 L HA -0.086 4.254 4.340 0.000 0.000 0.210 16 L C 2.137 179.000 176.870 -0.011 0.000 1.076 16 L CA 2.267 57.100 54.840 -0.012 0.000 0.749 16 L CB -1.241 40.831 42.059 0.023 0.000 0.893 16 L HN 0.298 nan 8.230 nan 0.000 0.432 17 D N -0.492 119.897 120.400 -0.017 0.000 2.183 17 D HA -0.077 4.563 4.640 0.000 0.000 0.203 17 D C 2.151 178.444 176.300 -0.012 0.000 0.969 17 D CA 1.112 55.110 54.000 -0.003 0.000 0.842 17 D CB 0.380 41.190 40.800 0.017 0.000 0.957 17 D HN 0.385 nan 8.370 nan 0.000 0.484 18 A N 0.154 122.958 122.820 -0.026 0.000 1.902 18 A HA -0.149 4.171 4.320 0.000 0.000 0.217 18 A C 2.325 179.899 177.584 -0.016 0.000 1.181 18 A CA 2.349 54.372 52.037 -0.023 0.000 0.623 18 A CB -0.611 18.370 19.000 -0.032 0.000 0.818 18 A HN 0.347 nan 8.150 nan 0.000 0.443 19 S N -0.456 115.235 115.700 -0.016 0.000 2.446 19 S HA 0.285 4.755 4.470 0.000 0.000 0.225 19 S C 2.039 176.633 174.600 -0.009 0.000 1.016 19 S CA 0.921 59.114 58.200 -0.013 0.000 0.943 19 S CB -0.380 62.811 63.200 -0.014 0.000 0.786 19 S HN 0.770 nan 8.310 nan 0.000 0.508 20 A N 1.870 124.686 122.820 -0.007 0.000 1.873 20 A HA -0.096 4.224 4.320 0.000 0.000 0.215 20 A C 2.325 179.907 177.584 -0.003 0.000 1.186 20 A CA 1.509 53.544 52.037 -0.003 0.000 0.616 20 A CB -0.880 18.121 19.000 0.001 0.000 0.823 20 A HN 0.567 nan 8.150 nan 0.000 0.442 21 Q N -0.626 119.172 119.800 -0.003 0.000 2.230 21 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 21 Q C 2.077 178.074 176.000 -0.004 0.000 0.963 21 Q CA 1.336 57.137 55.803 -0.003 0.000 0.866 21 Q CB -0.112 28.625 28.738 -0.002 0.000 0.931 21 Q HN 0.490 nan 8.270 nan 0.000 0.452 22 K N 1.230 121.626 120.400 -0.006 0.000 2.063 22 K HA -0.144 4.176 4.320 0.000 0.000 0.208 22 K C 1.894 178.491 176.600 -0.005 0.000 1.048 22 K CA 1.193 57.477 56.287 -0.006 0.000 0.928 22 K CB -0.467 32.028 32.500 -0.008 0.000 0.713 22 K HN 0.337 nan 8.250 nan 0.000 0.442 23 I N 0.719 121.286 120.570 -0.005 0.000 2.454 23 I HA -0.240 3.930 4.170 0.000 0.000 0.254 23 I C 2.167 178.282 176.117 -0.004 0.000 1.156 23 I CA 0.620 61.917 61.300 -0.005 0.000 1.433 23 I CB -0.041 37.956 38.000 -0.005 0.000 1.082 23 I HN -0.103 nan 8.210 nan 0.000 0.432 24 V N 0.593 120.505 119.914 -0.003 0.000 2.488 24 V HA -0.185 3.935 4.120 0.000 0.000 0.246 24 V C 2.236 178.328 176.094 -0.002 0.000 1.046 24 V CA 1.451 63.749 62.300 -0.002 0.000 1.053 24 V CB -0.557 31.265 31.823 -0.002 0.000 0.679 24 V HN 0.422 nan 8.190 nan 0.000 0.458 25 E N 0.799 120.998 120.200 -0.003 0.000 2.114 25 E HA -0.275 4.075 4.350 0.000 0.000 0.199 25 E C 2.205 178.803 176.600 -0.003 0.000 1.008 25 E CA 1.619 58.018 56.400 -0.003 0.000 0.810 25 E CB -0.313 29.384 29.700 -0.003 0.000 0.739 25 E HN 0.642 nan 8.360 nan 0.000 0.456 26 A N 1.651 124.469 122.820 -0.003 0.000 1.824 26 A HA 0.077 4.397 4.320 0.000 0.000 0.215 26 A C 2.457 180.040 177.584 -0.003 0.000 1.244 26 A CA 1.316 53.352 52.037 -0.003 0.000 0.604 26 A CB -1.064 17.934 19.000 -0.003 0.000 0.900 26 A HN 0.269 nan 8.150 nan 0.000 0.455 27 A N -0.573 122.245 122.820 -0.003 0.000 1.948 27 A HA -0.195 4.125 4.320 0.000 0.000 0.220 27 A C 2.274 179.856 177.584 -0.002 0.000 1.177 27 A CA 1.794 53.830 52.037 -0.002 0.000 0.636 27 A CB -0.523 18.476 19.000 -0.002 0.000 0.815 27 A HN 0.556 nan 8.150 nan 0.000 0.449 28 R N -1.003 119.496 120.500 -0.002 0.000 2.070 28 R HA -0.042 4.298 4.340 0.000 0.000 0.227 28 R C 1.715 178.014 176.300 -0.002 0.000 1.147 28 R CA 1.239 57.338 56.100 -0.002 0.000 0.924 28 R CB -0.265 30.035 30.300 -0.001 0.000 0.827 28 R HN 0.378 nan 8.270 nan 0.000 0.431 29 R N 1.401 121.900 120.500 -0.002 0.000 4.902 29 R HA -0.031 4.309 4.340 0.000 0.000 0.201 29 R C -0.301 175.998 176.300 -0.002 0.000 2.020 29 R CA 0.774 56.873 56.100 -0.002 0.000 1.674 29 R CB -0.169 30.130 30.300 -0.002 0.000 1.349 29 R HN 0.339 nan 8.270 nan 0.000 0.813 30 S N -2.504 113.195 115.700 -0.002 0.000 2.725 30 S HA 0.161 4.631 4.470 0.000 0.000 0.196 30 S C 0.074 174.673 174.600 -0.002 0.000 0.803 30 S CA -0.242 57.957 58.200 -0.002 0.000 1.452 30 S CB 0.232 63.431 63.200 -0.002 0.000 1.273 30 S HN 0.539 nan 8.310 nan 0.000 0.575 31 G N 1.514 110.313 108.800 -0.001 0.000 2.513 31 G HA2 0.593 4.553 3.960 0.000 0.000 0.182 31 G HA3 0.593 4.553 3.960 0.000 0.000 0.182 31 G C -0.102 174.798 174.900 -0.001 0.000 1.190 31 G CA 0.158 45.257 45.100 -0.001 0.000 0.987 31 G HN 1.222 nan 8.290 nan 0.000 0.479 32 A N -0.382 122.437 122.820 -0.001 0.000 2.325 32 A HA 0.585 4.905 4.320 0.000 0.000 0.260 32 A C 0.630 178.213 177.584 -0.001 0.000 1.133 32 A CA 0.437 52.474 52.037 -0.001 0.000 0.801 32 A CB -0.372 18.628 19.000 -0.001 0.000 1.092 32 A HN 0.743 nan 8.150 nan 0.000 0.504 33 Q N -1.014 118.786 119.800 -0.001 0.000 2.330 33 Q HA 0.425 4.765 4.340 0.000 0.000 0.279 33 Q C -1.098 174.902 176.000 -0.001 0.000 1.024 33 Q CA 0.131 55.933 55.803 -0.001 0.000 0.900 33 Q CB 0.697 29.434 28.738 -0.001 0.000 1.221 33 Q HN 0.344 nan 8.270 nan 0.000 0.396 34 V N 1.817 121.730 119.914 -0.001 0.000 2.532 34 V HA 0.166 4.286 4.120 0.000 0.000 0.294 34 V C -0.353 175.741 176.094 -0.001 0.000 1.036 34 V CA -0.942 61.358 62.300 -0.001 0.000 0.876 34 V CB 1.687 33.509 31.823 -0.001 0.000 1.012 34 V HN 0.898 nan 8.190 nan 0.000 0.432 35 S N 3.551 119.251 115.700 -0.001 0.000 2.515 35 S HA 0.416 4.886 4.470 0.000 0.000 0.285 35 S C 0.900 175.500 174.600 -0.000 0.000 1.265 35 S CA 0.148 58.348 58.200 -0.000 0.000 1.079 35 S CB 0.946 64.146 63.200 -0.000 0.000 0.877 35 S HN 1.340 nan 8.310 nan 0.000 0.493 36 G N 3.345 112.146 108.800 0.000 0.000 2.855 36 G HA2 0.283 4.243 3.960 0.000 0.000 0.248 36 G HA3 0.283 4.243 3.960 0.000 0.000 0.248 36 G C -2.680 172.220 174.900 0.001 0.000 1.243 36 G CA -1.171 43.929 45.100 0.000 0.000 0.881 36 G HN 0.632 nan 8.290 nan 0.000 0.598 37 P HA 0.100 nan 4.420 nan 0.000 0.262 37 P C -0.243 177.059 177.300 0.004 0.000 1.199 37 P CA 0.390 63.492 63.100 0.003 0.000 0.763 37 P CB 0.249 31.951 31.700 0.004 0.000 0.790 38 I N 6.133 126.706 120.570 0.005 0.000 2.287 38 I HA 0.240 4.410 4.170 0.000 0.000 0.290 38 I C -1.886 174.236 176.117 0.009 0.000 1.069 38 I CA -2.649 58.654 61.300 0.005 0.000 1.237 38 I CB 0.782 38.784 38.000 0.004 0.000 1.418 38 I HN 0.104 nan 8.210 nan 0.000 0.481 39 P HA 0.126 nan 4.420 nan 0.000 0.266 39 P C -0.596 176.713 177.300 0.016 0.000 1.215 39 P CA 0.282 63.390 63.100 0.015 0.000 0.763 39 P CB 0.933 32.638 31.700 0.008 0.000 0.806 40 L N 5.700 126.937 121.223 0.023 0.000 2.334 40 L HA 0.454 4.794 4.340 0.000 0.000 0.270 40 L C -1.745 175.139 176.870 0.022 0.000 1.018 40 L CA -2.632 52.219 54.840 0.019 0.000 0.811 40 L CB 1.363 43.431 42.059 0.016 0.000 1.271 40 L HN 0.200 nan 8.230 nan 0.000 0.443 41 P HA -0.009 nan 4.420 nan 0.000 0.260 41 P C -0.583 176.720 177.300 0.004 0.000 1.185 41 P CA 0.009 63.112 63.100 0.006 0.000 0.763 41 P CB 0.087 31.786 31.700 -0.002 0.000 0.776 42 T N 5.229 119.784 114.554 0.002 0.000 2.834 42 T HA 0.151 4.501 4.350 0.000 0.000 0.298 42 T C 0.727 175.398 174.700 -0.050 0.000 0.966 42 T CA -0.452 61.631 62.100 -0.027 0.000 1.141 42 T CB 0.228 69.063 68.868 -0.055 0.000 0.905 42 T HN 0.195 nan 8.240 nan 0.000 0.535 43 R N 2.478 122.949 120.500 -0.048 0.000 2.389 43 R HA 0.403 4.743 4.340 0.000 0.000 0.295 43 R C -0.727 175.528 176.300 -0.074 0.000 1.075 43 R CA -0.323 55.748 56.100 -0.048 0.000 1.005 43 R CB 0.796 31.081 30.300 -0.026 0.000 0.987 43 R HN 0.389 nan 8.270 nan 0.000 0.452 44 V N 4.907 124.768 119.914 -0.089 0.000 2.482 44 V HA 0.293 4.413 4.120 0.000 0.000 0.295 44 V C 0.233 176.223 176.094 -0.174 0.000 1.026 44 V CA -0.893 61.332 62.300 -0.125 0.000 0.856 44 V CB 1.942 33.693 31.823 -0.120 0.000 1.001 44 V HN 0.499 nan 8.190 nan 0.000 0.424 45 R N 4.371 124.729 120.500 -0.238 0.000 2.248 45 R HA 0.407 4.747 4.340 0.000 0.000 0.337 45 R C -0.056 175.886 176.300 -0.597 0.000 1.106 45 R CA -0.211 55.626 56.100 -0.438 0.000 0.959 45 R CB 0.594 30.607 30.300 -0.478 0.000 1.075 45 R HN 0.605 nan 8.270 nan 0.000 0.480 46 R N 2.830 123.026 120.500 -0.507 0.000 2.297 46 R HA 0.366 4.706 4.340 0.000 0.000 0.308 46 R C -0.414 175.649 176.300 -0.395 0.000 1.029 46 R CA -0.065 55.802 56.100 -0.388 0.000 0.929 46 R CB 1.055 31.208 30.300 -0.245 0.000 1.046 46 R HN 0.372 nan 8.270 nan 0.000 0.461 47 F N 1.367 121.316 119.950 -0.002 0.000 2.553 47 F HA 0.197 4.724 4.527 0.000 0.000 0.335 47 F C 0.423 176.253 175.800 0.050 0.000 1.148 47 F CA -0.983 57.040 58.000 0.038 0.000 0.963 47 F CB 2.240 41.294 39.000 0.090 0.000 1.217 47 F HN 0.445 nan 8.300 nan 0.000 0.441 48 T N 0.782 115.482 114.554 0.244 0.000 2.882 48 T HA 0.702 5.052 4.350 0.000 0.000 0.287 48 T C -0.675 174.099 174.700 0.122 0.000 0.992 48 T CA -0.758 61.453 62.100 0.185 0.000 1.076 48 T CB 2.157 71.130 68.868 0.174 0.000 0.961 48 T HN 0.417 nan 8.240 nan 0.000 0.490 49 V N 2.954 122.905 119.914 0.062 0.000 3.114 49 V HA 0.508 4.628 4.120 0.000 0.000 0.308 49 V C -1.248 174.854 176.094 0.013 0.000 1.168 49 V CA -1.476 60.851 62.300 0.044 0.000 1.015 49 V CB 2.010 33.879 31.823 0.077 0.000 1.050 49 V HN 0.922 nan 8.190 nan 0.000 0.433 50 I N 4.264 124.850 120.570 0.027 0.000 2.496 50 I HA 0.328 4.498 4.170 0.000 0.000 0.285 50 I C 1.436 177.571 176.117 0.030 0.000 1.080 50 I CA 0.474 61.791 61.300 0.028 0.000 1.404 50 I CB 0.852 38.881 38.000 0.048 0.000 1.403 50 I HN 0.817 nan 8.210 nan 0.000 0.539 51 R N 4.518 125.021 120.500 0.005 0.000 2.088 51 R HA -0.064 4.276 4.340 0.000 0.000 0.232 51 R C 1.130 177.442 176.300 0.021 0.000 1.136 51 R CA 1.385 57.481 56.100 -0.007 0.000 0.926 51 R CB -0.335 29.934 30.300 -0.052 0.000 0.837 51 R HN 0.849 nan 8.270 nan 0.000 0.429 52 G N -0.281 108.530 108.800 0.018 0.000 2.572 52 G HA2 0.150 4.110 3.960 0.000 0.000 0.261 52 G HA3 0.150 4.110 3.960 0.000 0.000 0.261 52 G C -1.797 173.195 174.900 0.153 0.000 1.197 52 G CA -1.017 44.120 45.100 0.063 0.000 0.870 52 G HN 0.270 nan 8.290 nan 0.000 0.548 53 P HA 0.045 nan 4.420 nan 0.000 0.229 53 P C 0.087 177.574 177.300 0.311 0.000 1.160 53 P CA 0.616 63.819 63.100 0.172 0.000 0.777 53 P CB 0.303 32.067 31.700 0.106 0.000 0.814 54 F N 1.200 121.233 119.950 0.138 0.000 2.780 54 F HA 0.397 4.925 4.527 0.000 0.000 0.394 54 F C -0.052 175.766 175.800 0.030 0.000 1.244 54 F CA -2.058 55.991 58.000 0.081 0.000 1.133 54 F CB 0.355 39.387 39.000 0.053 0.000 1.528 54 F HN -0.422 nan 8.300 nan 0.000 0.496 55 K N 1.671 121.719 120.400 -0.586 0.000 2.395 55 K HA 0.212 4.532 4.320 0.000 0.000 0.283 55 K C -1.309 174.835 176.600 -0.759 0.000 1.068 55 K CA 0.806 56.717 56.287 -0.625 0.000 1.039 55 K CB -0.698 31.358 32.500 -0.739 0.000 0.924 55 K HN 0.487 nan 8.250 nan 0.000 0.468 56 H N 2.705 121.730 119.070 -0.075 0.000 3.383 56 H HA 0.076 4.632 4.556 0.000 0.000 0.204 56 H C -0.883 174.424 175.328 -0.036 0.000 1.262 56 H CA -0.634 55.391 56.048 -0.038 0.000 1.350 56 H CB 0.409 30.167 29.762 -0.007 0.000 2.400 56 H HN 0.496 nan 8.280 nan 0.000 0.547 57 K N 3.388 123.800 120.400 0.020 0.000 1.985 57 K HA 0.022 4.342 4.320 0.000 0.000 0.234 57 K C 0.406 177.016 176.600 0.017 0.000 1.140 57 K CA 0.947 57.240 56.287 0.009 0.000 1.141 57 K CB -0.388 32.101 32.500 -0.019 0.000 1.165 57 K HN 0.822 nan 8.250 nan 0.000 0.301 58 D N -1.397 119.017 120.400 0.023 0.000 3.102 58 D HA -0.186 4.454 4.640 0.000 0.000 0.309 58 D C -0.559 175.738 176.300 -0.004 0.000 1.198 58 D CA 0.293 54.295 54.000 0.004 0.000 0.701 58 D CB -0.573 40.231 40.800 0.007 0.000 1.301 58 D HN 0.143 nan 8.370 nan 0.000 0.470 59 S N -0.994 114.687 115.700 -0.031 0.000 3.477 59 S HA -0.343 4.127 4.470 0.000 0.000 0.357 59 S C 0.399 174.955 174.600 -0.073 0.000 1.083 59 S CA 1.913 60.080 58.200 -0.055 0.000 1.042 59 S CB -2.114 61.056 63.200 -0.050 0.000 0.911 59 S HN 0.923 nan 8.310 nan 0.000 0.490 60 R N -0.301 120.149 120.500 -0.083 0.000 2.573 60 R HA 0.753 5.093 4.340 0.000 0.000 0.272 60 R C -0.102 176.080 176.300 -0.196 0.000 1.009 60 R CA -0.802 55.241 56.100 -0.095 0.000 1.059 60 R CB 0.696 30.965 30.300 -0.053 0.000 1.112 60 R HN 0.422 nan 8.270 nan 0.000 0.517 61 E N 1.037 121.109 120.200 -0.215 0.000 2.250 61 E HA 0.227 4.577 4.350 0.000 0.000 0.269 61 E C -1.350 174.977 176.600 -0.454 0.000 1.018 61 E CA -0.707 55.461 56.400 -0.387 0.000 0.873 61 E CB 0.921 30.406 29.700 -0.359 0.000 1.134 61 E HN 0.813 nan 8.360 nan 0.000 0.403 62 H N 1.527 120.247 119.070 -0.584 0.000 3.128 62 H HA 0.337 4.893 4.556 0.000 0.000 0.336 62 H C -1.433 173.574 175.328 -0.535 0.000 1.026 62 H CA -0.969 54.764 56.048 -0.526 0.000 1.376 62 H CB 0.034 29.682 29.762 -0.190 0.000 1.882 62 H HN 0.280 nan 8.280 nan 0.000 0.479 63 F N 1.348 121.420 119.950 0.205 0.000 2.509 63 F HA 0.441 4.968 4.527 0.000 0.000 0.334 63 F C 0.415 176.234 175.800 0.032 0.000 1.060 63 F CA -0.998 57.068 58.000 0.110 0.000 0.997 63 F CB 1.443 40.493 39.000 0.083 0.000 1.271 63 F HN 0.669 nan 8.300 nan 0.000 0.488 64 E N 0.401 120.704 120.200 0.170 0.000 2.340 64 E HA 0.594 4.944 4.350 0.000 0.000 0.273 64 E C -2.018 174.545 176.600 -0.062 0.000 0.891 64 E CA -1.128 55.260 56.400 -0.021 0.000 0.757 64 E CB 2.503 32.167 29.700 -0.061 0.000 1.231 64 E HN 0.536 nan 8.360 nan 0.000 0.439 65 L N 2.657 123.777 121.223 -0.172 0.000 2.301 65 L HA 0.418 4.758 4.340 0.000 0.000 0.278 65 L C -0.762 176.008 176.870 -0.166 0.000 1.022 65 L CA -0.357 54.356 54.840 -0.212 0.000 0.854 65 L CB 0.709 42.603 42.059 -0.275 0.000 1.226 65 L HN 0.542 nan 8.230 nan 0.000 0.429 66 R N 3.066 123.494 120.500 -0.120 0.000 2.265 66 R HA 0.432 4.772 4.340 0.000 0.000 0.314 66 R C -0.515 175.767 176.300 -0.030 0.000 1.053 66 R CA -0.324 55.685 56.100 -0.150 0.000 0.931 66 R CB 1.006 31.158 30.300 -0.246 0.000 1.024 66 R HN 0.523 nan 8.270 nan 0.000 0.457 67 T N 3.699 118.229 114.554 -0.039 0.000 2.874 67 T HA 0.189 4.539 4.350 0.000 0.000 0.321 67 T C -0.759 173.872 174.700 -0.116 0.000 1.075 67 T CA -0.669 61.459 62.100 0.047 0.000 0.966 67 T CB 0.118 69.048 68.868 0.103 0.000 1.001 67 T HN 0.458 nan 8.240 nan 0.000 0.476 68 H N 2.992 122.110 119.070 0.080 0.000 2.819 68 H HA 0.301 4.857 4.556 0.000 0.000 0.303 68 H C 0.536 175.870 175.328 0.012 0.000 1.058 68 H CA -0.376 55.700 56.048 0.047 0.000 1.471 68 H CB 0.409 30.221 29.762 0.083 0.000 1.480 68 H HN 0.333 nan 8.280 nan 0.000 0.517 69 N N 3.334 122.096 118.700 0.104 0.000 2.487 69 N HA 0.478 5.218 4.740 0.000 0.000 0.292 69 N C -0.140 175.402 175.510 0.052 0.000 1.108 69 N CA -0.512 52.569 53.050 0.051 0.000 0.956 69 N CB 1.590 40.091 38.487 0.024 0.000 1.176 69 N HN 0.582 nan 8.380 nan 0.000 0.484 70 R N 0.109 120.627 120.500 0.030 0.000 2.734 70 R HA 0.562 4.902 4.340 0.000 0.000 0.271 70 R C -1.561 174.745 176.300 0.010 0.000 1.021 70 R CA -0.851 55.262 56.100 0.022 0.000 0.893 70 R CB 1.808 32.122 30.300 0.024 0.000 1.244 70 R HN 0.362 nan 8.270 nan 0.000 0.464 71 L N 0.582 121.810 121.223 0.007 0.000 2.466 71 L HA 0.734 5.074 4.340 0.000 0.000 0.258 71 L C -1.758 175.113 176.870 0.002 0.000 0.973 71 L CA -0.667 54.175 54.840 0.003 0.000 0.826 71 L CB 2.612 44.673 42.059 0.003 0.000 1.372 71 L HN 0.426 nan 8.230 nan 0.000 0.409 72 V N 2.197 122.112 119.914 0.000 0.000 3.048 72 V HA 0.596 4.716 4.120 0.000 0.000 0.303 72 V C -1.713 174.380 176.094 -0.001 0.000 1.214 72 V CA -0.608 61.692 62.300 -0.000 0.000 0.984 72 V CB 2.442 34.264 31.823 -0.001 0.000 1.054 72 V HN 0.760 nan 8.190 nan 0.000 0.430 73 D N 3.295 123.694 120.400 -0.001 0.000 2.696 73 D HA 0.491 5.131 4.640 0.000 0.000 0.251 73 D C -0.575 175.724 176.300 -0.001 0.000 1.188 73 D CA -0.224 53.775 54.000 -0.001 0.000 0.876 73 D CB 1.773 42.573 40.800 -0.001 0.000 1.334 73 D HN 0.513 nan 8.370 nan 0.000 0.540 74 I N 1.462 122.031 120.570 -0.002 0.000 2.396 74 I HA 0.340 4.510 4.170 0.000 0.000 0.292 74 I C 1.372 177.488 176.117 -0.001 0.000 0.999 74 I CA -0.616 60.683 61.300 -0.002 0.000 1.310 74 I CB 1.071 39.070 38.000 -0.002 0.000 1.404 74 I HN 0.379 nan 8.210 nan 0.000 0.496 75 I N 3.731 124.300 120.570 -0.001 0.000 2.270 75 I HA 0.119 4.289 4.170 0.000 0.000 0.239 75 I C 0.439 176.555 176.117 -0.001 0.000 1.080 75 I CA 0.687 61.987 61.300 -0.001 0.000 1.383 75 I CB -0.308 37.691 38.000 -0.001 0.000 1.097 75 I HN 0.605 nan 8.210 nan 0.000 0.420 76 N N 2.947 121.646 118.700 -0.001 0.000 2.437 76 N HA 0.339 5.079 4.740 0.000 0.000 0.259 76 N C -2.532 172.977 175.510 -0.001 0.000 0.983 76 N CA -1.618 51.431 53.050 -0.001 0.000 0.937 76 N CB 0.977 39.463 38.487 -0.001 0.000 1.122 76 N HN 0.222 nan 8.380 nan 0.000 0.499 77 P HA -0.008 nan 4.420 nan 0.000 0.259 77 P C -1.145 176.154 177.300 -0.001 0.000 1.635 77 P CA -0.095 63.004 63.100 -0.002 0.000 1.199 77 P CB -0.112 31.587 31.700 -0.001 0.000 1.850 78 N N 3.899 122.598 118.700 -0.001 0.000 2.475 78 N HA 0.063 4.803 4.740 0.000 0.000 0.267 78 N C 1.423 176.932 175.510 -0.002 0.000 1.169 78 N CA -0.411 52.638 53.050 -0.001 0.000 0.947 78 N CB 0.919 39.406 38.487 -0.001 0.000 1.061 78 N HN 0.136 nan 8.380 nan 0.000 0.466 79 R N 1.956 122.456 120.500 -0.001 0.000 2.211 79 R HA -0.151 4.189 4.340 0.000 0.000 0.240 79 R C 1.806 178.105 176.300 -0.002 0.000 1.144 79 R CA 0.921 57.020 56.100 -0.001 0.000 0.992 79 R CB -0.244 30.055 30.300 -0.001 0.000 0.869 79 R HN 0.667 nan 8.270 nan 0.000 0.462 80 K N 0.505 120.905 120.400 -0.002 0.000 2.097 80 K HA -0.106 4.214 4.320 0.000 0.000 0.205 80 K C 1.626 178.225 176.600 -0.002 0.000 1.050 80 K CA 1.817 58.103 56.287 -0.002 0.000 0.938 80 K CB 0.051 32.550 32.500 -0.002 0.000 0.718 80 K HN 0.276 nan 8.250 nan 0.000 0.442 81 T N -0.874 113.679 114.554 -0.002 0.000 3.043 81 T HA 0.026 4.376 4.350 0.000 0.000 0.263 81 T C 1.720 176.418 174.700 -0.002 0.000 1.094 81 T CA 0.235 62.334 62.100 -0.002 0.000 1.127 81 T CB -0.026 68.841 68.868 -0.002 0.000 0.905 81 T HN 0.060 nan 8.240 nan 0.000 0.490 82 I N 1.373 121.942 120.570 -0.002 0.000 3.111 82 I HA 0.178 4.348 4.170 0.000 0.000 0.272 82 I C 2.224 178.339 176.117 -0.002 0.000 1.268 82 I CA 0.599 61.898 61.300 -0.002 0.000 1.467 82 I CB -1.066 36.933 38.000 -0.002 0.000 1.087 82 I HN 0.472 nan 8.210 nan 0.000 0.467 83 E N 0.821 121.019 120.200 -0.002 0.000 2.175 83 E HA -0.169 4.181 4.350 0.000 0.000 0.195 83 E C 2.052 178.651 176.600 -0.003 0.000 0.934 83 E CA 0.185 56.584 56.400 -0.002 0.000 0.870 83 E CB 0.230 29.929 29.700 -0.002 0.000 0.838 83 E HN 0.296 nan 8.360 nan 0.000 0.474 84 Q N 0.931 120.730 119.800 -0.003 0.000 2.096 84 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 84 Q C 1.315 177.313 176.000 -0.003 0.000 0.993 84 Q CA 1.599 57.400 55.803 -0.003 0.000 0.862 84 Q CB -0.203 28.534 28.738 -0.003 0.000 0.915 84 Q HN 0.306 nan 8.270 nan 0.000 0.416 85 L N 0.325 121.546 121.223 -0.003 0.000 2.922 85 L HA 0.109 4.449 4.340 0.000 0.000 0.244 85 L C 0.393 177.261 176.870 -0.004 0.000 1.324 85 L CA -0.200 54.638 54.840 -0.004 0.000 1.172 85 L CB -0.044 42.013 42.059 -0.004 0.000 1.545 85 L HN 0.416 nan 8.230 nan 0.000 0.438 86 M N -1.945 117.653 119.600 -0.004 0.000 1.778 86 M HA 0.008 4.488 4.480 0.000 0.000 0.200 86 M C 1.619 177.917 176.300 -0.004 0.000 1.294 86 M CA 0.709 56.006 55.300 -0.004 0.000 0.913 86 M CB 0.493 33.091 32.600 -0.003 0.000 1.645 86 M HN 0.099 nan 8.290 nan 0.000 0.598 87 T N -1.026 113.526 114.554 -0.003 0.000 3.380 87 T HA 0.318 4.668 4.350 0.000 0.000 0.250 87 T C 0.767 175.465 174.700 -0.003 0.000 1.082 87 T CA 0.494 62.593 62.100 -0.003 0.000 0.968 87 T CB -0.079 68.788 68.868 -0.003 0.000 1.027 87 T HN 0.190 nan 8.240 nan 0.000 0.575 88 L N 1.032 122.253 121.223 -0.004 0.000 3.888 88 L HA 0.286 4.626 4.340 0.000 0.000 0.369 88 L C -0.896 175.971 176.870 -0.005 0.000 1.200 88 L CA -0.045 54.792 54.840 -0.004 0.000 1.268 88 L CB 0.929 42.985 42.059 -0.004 0.000 1.573 88 L HN 0.267 nan 8.230 nan 0.000 0.632 89 D N 0.913 121.310 120.400 -0.006 0.000 2.365 89 D HA 0.370 5.010 4.640 0.000 0.000 0.237 89 D C -0.195 176.101 176.300 -0.007 0.000 1.190 89 D CA 0.021 54.017 54.000 -0.007 0.000 0.867 89 D CB 1.310 42.106 40.800 -0.007 0.000 1.050 89 D HN 0.013 nan 8.370 nan 0.000 0.491 90 L N 3.883 125.102 121.223 -0.008 0.000 2.480 90 L HA 0.379 4.719 4.340 0.000 0.000 0.253 90 L C -2.365 174.500 176.870 -0.010 0.000 1.324 90 L CA -1.034 53.801 54.840 -0.008 0.000 0.916 90 L CB 0.855 42.910 42.059 -0.007 0.000 1.160 90 L HN 0.306 nan 8.230 nan 0.000 0.503 91 P HA 0.616 nan 4.420 nan 0.000 0.343 91 P C 0.051 177.344 177.300 -0.012 0.000 1.358 91 P CA -0.118 62.974 63.100 -0.014 0.000 0.802 91 P CB 0.791 32.480 31.700 -0.017 0.000 1.886 92 T N -3.697 110.849 114.554 -0.014 0.000 3.507 92 T HA 0.148 4.498 4.350 0.000 0.000 0.114 92 T C 0.976 175.670 174.700 -0.009 0.000 0.586 92 T CA 0.427 62.522 62.100 -0.008 0.000 0.707 92 T CB -1.153 67.714 68.868 -0.002 0.000 0.786 92 T HN 0.329 nan 8.240 nan 0.000 0.224 93 G N 2.126 110.923 108.800 -0.006 0.000 3.332 93 G HA2 0.481 4.441 3.960 0.000 0.000 0.242 93 G HA3 0.481 4.441 3.960 0.000 0.000 0.242 93 G C 0.166 175.025 174.900 -0.067 0.000 1.276 93 G CA 0.292 45.385 45.100 -0.012 0.000 0.988 93 G HN 0.548 nan 8.290 nan 0.000 0.517 94 V N -0.628 119.251 119.914 -0.058 0.000 3.093 94 V HA 0.663 4.783 4.120 0.000 0.000 0.320 94 V C -0.466 175.582 176.094 -0.077 0.000 1.093 94 V CA -0.868 61.389 62.300 -0.073 0.000 1.016 94 V CB 2.072 33.870 31.823 -0.042 0.000 1.096 94 V HN 0.244 nan 8.190 nan 0.000 0.452 95 E N 2.005 122.158 120.200 -0.077 0.000 2.290 95 E HA 0.631 4.981 4.350 0.000 0.000 0.274 95 E C -1.557 175.016 176.600 -0.044 0.000 0.889 95 E CA -0.506 55.855 56.400 -0.065 0.000 0.760 95 E CB 1.622 31.270 29.700 -0.088 0.000 1.206 95 E HN 0.604 nan 8.360 nan 0.000 0.419 96 I N 0.900 121.451 120.570 -0.032 0.000 2.534 96 I HA 0.657 4.827 4.170 0.000 0.000 0.288 96 I C -1.222 174.884 176.117 -0.018 0.000 1.077 96 I CA -0.721 60.565 61.300 -0.022 0.000 1.051 96 I CB 1.756 39.745 38.000 -0.018 0.000 1.234 96 I HN 0.372 nan 8.210 nan 0.000 0.425 97 E N 6.974 127.165 120.200 -0.015 0.000 2.234 97 E HA 0.627 4.977 4.350 0.000 0.000 0.266 97 E C -0.948 175.647 176.600 -0.008 0.000 0.877 97 E CA -0.502 55.891 56.400 -0.011 0.000 0.758 97 E CB 3.104 32.797 29.700 -0.011 0.000 1.170 97 E HN 0.699 nan 8.360 nan 0.000 0.415 98 I N 2.931 123.497 120.570 -0.007 0.000 2.439 98 I HA 0.265 4.435 4.170 0.000 0.000 0.283 98 I C -0.051 176.063 176.117 -0.004 0.000 1.023 98 I CA -0.762 60.535 61.300 -0.005 0.000 1.100 98 I CB 1.067 39.063 38.000 -0.005 0.000 1.238 98 I HN -0.026 nan 8.210 nan 0.000 0.445 99 K N 3.641 124.039 120.400 -0.004 0.000 2.211 99 K HA 0.659 4.979 4.320 0.000 0.000 0.237 99 K C 0.048 176.647 176.600 -0.002 0.000 1.002 99 K CA -0.551 55.734 56.287 -0.003 0.000 0.885 99 K CB 1.911 34.410 32.500 -0.002 0.000 1.136 99 K HN 0.585 nan 8.250 nan 0.000 0.448 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658