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 1fjg_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 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 1.530 122.101 120.570 0.000 0.000 2.353 4 I HA 0.315 4.485 4.170 0.000 0.000 0.293 4 I C 0.214 176.332 176.117 0.001 0.000 0.992 4 I CA -0.699 60.601 61.300 0.000 0.000 1.268 4 I CB 1.153 39.153 38.000 -0.001 0.000 1.387 4 I HN 0.164 nan 8.210 nan 0.000 0.478 5 R N 7.520 128.021 120.500 0.001 0.000 2.295 5 R HA 0.590 4.930 4.340 0.000 0.000 0.324 5 R C -1.239 175.062 176.300 0.001 0.000 0.968 5 R CA -0.543 55.558 56.100 0.002 0.000 0.837 5 R CB 0.885 31.186 30.300 0.003 0.000 1.133 5 R HN 0.604 nan 8.270 nan 0.000 0.450 6 I N 4.026 124.597 120.570 0.002 0.000 2.359 6 I HA 0.297 4.467 4.170 0.000 0.000 0.294 6 I C -0.042 176.077 176.117 0.003 0.000 0.987 6 I CA -0.610 60.690 61.300 0.001 0.000 1.225 6 I CB 1.765 39.765 38.000 -0.001 0.000 1.366 6 I HN 0.426 nan 8.210 nan 0.000 0.466 7 K N 7.724 128.125 120.400 0.002 0.000 2.521 7 K HA 0.517 4.837 4.320 0.000 0.000 0.248 7 K C -1.374 175.227 176.600 0.002 0.000 0.978 7 K CA -0.495 55.795 56.287 0.005 0.000 0.947 7 K CB 0.845 33.348 32.500 0.006 0.000 1.165 7 K HN 0.588 nan 8.250 nan 0.000 0.445 8 L N 5.135 126.361 121.223 0.005 0.000 2.292 8 L HA 0.532 4.872 4.340 0.000 0.000 0.284 8 L C 0.254 177.130 176.870 0.009 0.000 1.065 8 L CA -0.671 54.169 54.840 -0.001 0.000 0.806 8 L CB 1.032 43.090 42.059 -0.001 0.000 1.175 8 L HN 0.594 nan 8.230 nan 0.000 0.431 9 R N 1.892 122.388 120.500 -0.007 0.000 2.837 9 R HA 0.957 5.297 4.340 0.000 0.000 0.271 9 R C -0.838 175.437 176.300 -0.041 0.000 0.993 9 R CA -0.662 55.441 56.100 0.005 0.000 0.931 9 R CB 2.446 32.746 30.300 0.000 0.000 1.206 9 R HN 0.699 nan 8.270 nan 0.000 0.474 10 G N 0.567 109.364 108.800 -0.005 0.000 2.489 10 G HA2 0.253 4.213 3.960 0.000 0.000 0.291 10 G HA3 0.253 4.213 3.960 0.000 0.000 0.291 10 G C -0.657 174.313 174.900 0.117 0.000 1.487 10 G CA -0.925 44.122 45.100 -0.090 0.000 0.795 10 G HN 0.522 nan 8.290 nan 0.000 0.513 11 F N -0.497 119.503 119.950 0.083 0.000 2.234 11 F HA 0.118 4.645 4.527 0.000 0.000 0.296 11 F C 1.412 177.236 175.800 0.041 0.000 1.089 11 F CA 0.253 58.328 58.000 0.126 0.000 1.343 11 F CB 0.587 39.638 39.000 0.084 0.000 1.040 11 F HN 0.245 nan 8.300 nan 0.000 0.498 12 D N 0.286 120.758 120.400 0.120 0.000 2.249 12 D HA -0.025 4.615 4.640 0.000 0.000 0.246 12 D C 1.087 177.247 176.300 -0.233 0.000 1.114 12 D CA -0.095 53.884 54.000 -0.036 0.000 0.854 12 D CB 0.774 41.554 40.800 -0.032 0.000 1.132 12 D HN 0.327 nan 8.370 nan 0.000 0.461 13 H N 3.799 122.610 119.070 -0.432 0.000 2.428 13 H HA 0.030 4.586 4.556 0.000 0.000 0.296 13 H C 0.734 175.962 175.328 -0.166 0.000 1.062 13 H CA 0.663 56.446 56.048 -0.441 0.000 1.350 13 H CB 0.278 29.815 29.762 -0.376 0.000 1.403 13 H HN 0.353 nan 8.280 nan 0.000 0.533 14 K N 0.101 120.004 120.400 -0.828 0.000 2.228 14 K HA -0.036 4.284 4.320 0.000 0.000 0.202 14 K C 2.171 178.627 176.600 -0.239 0.000 1.051 14 K CA 0.924 56.904 56.287 -0.510 0.000 0.960 14 K CB 0.117 32.317 32.500 -0.499 0.000 0.743 14 K HN 0.183 nan 8.250 nan 0.000 0.458 15 T N 1.257 115.691 114.554 -0.200 0.000 2.915 15 T HA -0.010 4.340 4.350 0.000 0.000 0.269 15 T C 1.658 176.304 174.700 -0.089 0.000 1.071 15 T CA 0.793 62.824 62.100 -0.115 0.000 1.132 15 T CB 0.075 68.891 68.868 -0.088 0.000 0.878 15 T HN 0.083 nan 8.240 nan 0.000 0.479 16 L N 0.128 121.295 121.223 -0.093 0.000 2.071 16 L HA 0.030 4.370 4.340 0.000 0.000 0.201 16 L C 2.571 179.417 176.870 -0.039 0.000 1.076 16 L CA 1.071 55.881 54.840 -0.050 0.000 0.755 16 L CB -0.476 41.570 42.059 -0.023 0.000 0.915 16 L HN 0.145 nan 8.230 nan 0.000 0.445 17 D N 0.593 120.966 120.400 -0.045 0.000 2.170 17 D HA -0.263 4.377 4.640 0.000 0.000 0.193 17 D C 1.992 178.273 176.300 -0.032 0.000 1.004 17 D CA 1.739 55.725 54.000 -0.024 0.000 0.860 17 D CB -0.034 40.748 40.800 -0.029 0.000 0.931 17 D HN 0.386 nan 8.370 nan 0.000 0.448 18 A N 0.697 123.485 122.820 -0.053 0.000 1.828 18 A HA -0.180 4.140 4.320 0.000 0.000 0.215 18 A C 2.340 179.906 177.584 -0.031 0.000 1.203 18 A CA 2.374 54.385 52.037 -0.044 0.000 0.614 18 A CB -1.139 17.828 19.000 -0.055 0.000 0.844 18 A HN 0.250 nan 8.150 nan 0.000 0.445 19 S N -0.366 115.314 115.700 -0.034 0.000 2.444 19 S HA -0.213 4.257 4.470 0.000 0.000 0.225 19 S C 2.229 176.818 174.600 -0.017 0.000 1.042 19 S CA 2.801 60.986 58.200 -0.026 0.000 1.132 19 S CB -0.972 62.211 63.200 -0.030 0.000 1.099 19 S HN 1.328 nan 8.310 nan 0.000 0.417 20 A N 1.129 123.941 122.820 -0.014 0.000 1.969 20 A HA -0.352 3.968 4.320 0.000 0.000 0.223 20 A C 2.269 179.850 177.584 -0.004 0.000 1.218 20 A CA 2.689 54.723 52.037 -0.005 0.000 0.667 20 A CB -1.442 17.559 19.000 0.003 0.000 0.826 20 A HN 0.854 nan 8.150 nan 0.000 0.472 21 Q N -0.444 119.353 119.800 -0.006 0.000 2.096 21 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 21 Q C 2.014 178.011 176.000 -0.005 0.000 0.982 21 Q CA 2.047 57.848 55.803 -0.004 0.000 0.850 21 Q CB -0.141 28.593 28.738 -0.006 0.000 0.901 21 Q HN 0.777 nan 8.270 nan 0.000 0.422 22 K N 0.083 120.478 120.400 -0.009 0.000 1.973 22 K HA -0.165 4.155 4.320 0.000 0.000 0.212 22 K C 2.023 178.619 176.600 -0.007 0.000 1.047 22 K CA 1.576 57.858 56.287 -0.009 0.000 0.937 22 K CB -0.326 32.167 32.500 -0.012 0.000 0.721 22 K HN 0.132 nan 8.250 nan 0.000 0.440 23 I N 1.216 121.782 120.570 -0.007 0.000 2.367 23 I HA -0.290 3.880 4.170 0.000 0.000 0.256 23 I C 2.076 178.191 176.117 -0.003 0.000 1.132 23 I CA 1.247 62.544 61.300 -0.005 0.000 1.397 23 I CB -0.477 37.520 38.000 -0.006 0.000 1.074 23 I HN 0.005 nan 8.210 nan 0.000 0.435 24 V N -0.453 119.460 119.914 -0.002 0.000 2.326 24 V HA -0.144 3.976 4.120 0.000 0.000 0.238 24 V C 2.255 178.348 176.094 -0.001 0.000 1.038 24 V CA 1.342 63.641 62.300 -0.000 0.000 1.032 24 V CB -0.668 31.156 31.823 0.001 0.000 0.675 24 V HN 0.344 nan 8.190 nan 0.000 0.467 25 E N 0.572 120.771 120.200 -0.002 0.000 2.147 25 E HA -0.269 4.081 4.350 0.000 0.000 0.199 25 E C 2.183 178.781 176.600 -0.002 0.000 1.005 25 E CA 1.464 57.863 56.400 -0.002 0.000 0.810 25 E CB -0.291 29.407 29.700 -0.003 0.000 0.736 25 E HN 0.600 nan 8.360 nan 0.000 0.460 26 A N 1.695 124.513 122.820 -0.003 0.000 1.821 26 A HA -0.042 4.278 4.320 0.000 0.000 0.215 26 A C 2.396 179.978 177.584 -0.002 0.000 1.214 26 A CA 1.558 53.593 52.037 -0.003 0.000 0.608 26 A CB -0.924 18.073 19.000 -0.004 0.000 0.862 26 A HN 0.288 nan 8.150 nan 0.000 0.448 27 A N -0.925 121.893 122.820 -0.002 0.000 2.272 27 A HA -0.092 4.228 4.320 0.000 0.000 0.213 27 A C 1.969 179.552 177.584 -0.001 0.000 1.183 27 A CA 1.141 53.177 52.037 -0.002 0.000 0.719 27 A CB -0.563 18.436 19.000 -0.001 0.000 0.771 27 A HN 0.516 nan 8.150 nan 0.000 0.484 28 R N -1.164 119.335 120.500 -0.001 0.000 2.323 28 R HA 0.042 4.382 4.340 0.000 0.000 0.198 28 R C 1.595 177.895 176.300 -0.000 0.000 0.988 28 R CA 0.622 56.721 56.100 -0.000 0.000 1.041 28 R CB 0.030 30.330 30.300 0.000 0.000 0.926 28 R HN 0.570 nan 8.270 nan 0.000 0.476 29 R N -1.544 118.956 120.500 -0.001 0.000 2.207 29 R HA 0.058 4.398 4.340 0.000 0.000 0.184 29 R C 1.983 178.283 176.300 -0.001 0.000 1.280 29 R CA 0.783 56.883 56.100 -0.001 0.000 1.166 29 R CB -0.278 30.021 30.300 -0.001 0.000 1.116 29 R HN 0.072 nan 8.270 nan 0.000 0.494 30 S N 0.096 115.795 115.700 -0.001 0.000 2.520 30 S HA 0.011 4.481 4.470 0.000 0.000 0.249 30 S C 0.921 175.521 174.600 -0.001 0.000 0.983 30 S CA 0.780 58.980 58.200 -0.001 0.000 0.958 30 S CB -0.088 63.111 63.200 -0.001 0.000 0.750 30 S HN 0.494 nan 8.310 nan 0.000 0.527 31 G N 0.246 109.046 108.800 -0.001 0.000 2.791 31 G HA2 0.599 4.559 3.960 0.000 0.000 0.158 31 G HA3 0.599 4.559 3.960 0.000 0.000 0.158 31 G C -0.511 174.389 174.900 0.000 0.000 1.193 31 G CA -0.363 44.737 45.100 -0.000 0.000 1.032 31 G HN 0.581 nan 8.290 nan 0.000 0.557 32 A N -0.615 122.205 122.820 0.000 0.000 2.387 32 A HA 0.467 4.787 4.320 0.000 0.000 0.251 32 A C 0.808 178.392 177.584 0.001 0.000 1.113 32 A CA 0.526 52.564 52.037 0.001 0.000 0.794 32 A CB -0.041 18.959 19.000 0.001 0.000 1.069 32 A HN 0.528 nan 8.150 nan 0.000 0.506 33 Q N -0.521 119.280 119.800 0.001 0.000 2.222 33 Q HA 0.377 4.716 4.340 0.000 0.000 0.206 33 Q C -0.636 175.366 176.000 0.002 0.000 0.877 33 Q CA -0.052 55.752 55.803 0.002 0.000 0.958 33 Q CB -0.130 28.609 28.738 0.002 0.000 1.075 33 Q HN 0.564 nan 8.270 nan 0.000 0.483 34 V N -0.289 119.626 119.914 0.002 0.000 3.692 34 V HA -0.275 3.845 4.120 0.000 0.000 0.526 34 V C 0.824 176.920 176.094 0.003 0.000 0.682 34 V CA 0.865 63.166 62.300 0.003 0.000 2.085 34 V CB -0.585 31.240 31.823 0.003 0.000 2.493 34 V HN 0.430 nan 8.190 nan 0.000 0.516 35 S N 1.703 117.406 115.700 0.004 0.000 2.720 35 S HA 0.406 4.876 4.470 0.000 0.000 0.222 35 S C 0.837 175.440 174.600 0.006 0.000 0.958 35 S CA 1.031 59.234 58.200 0.005 0.000 0.943 35 S CB -0.238 62.965 63.200 0.005 0.000 0.779 35 S HN 2.362 nan 8.310 nan 0.000 0.526 36 G N 3.307 112.111 108.800 0.006 0.000 2.854 36 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 36 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 36 G C -3.048 171.858 174.900 0.010 0.000 1.202 36 G CA -1.124 43.980 45.100 0.008 0.000 0.878 36 G HN 0.162 nan 8.290 nan 0.000 0.583 37 P HA 0.384 nan 4.420 nan 0.000 0.271 37 P C 0.110 177.421 177.300 0.019 0.000 1.233 37 P CA 0.086 63.195 63.100 0.015 0.000 0.764 37 P CB 0.563 32.272 31.700 0.015 0.000 0.825 38 I N 6.649 127.231 120.570 0.020 0.000 2.412 38 I HA 0.256 4.426 4.170 0.000 0.000 0.296 38 I C -0.920 175.214 176.117 0.030 0.000 0.987 38 I CA -2.848 58.465 61.300 0.022 0.000 1.180 38 I CB 2.014 40.025 38.000 0.017 0.000 1.340 38 I HN 0.168 nan 8.210 nan 0.000 0.455 39 P HA -0.115 nan 4.420 nan 0.000 0.208 39 P C 0.112 177.438 177.300 0.044 0.000 1.195 39 P CA 0.877 64.006 63.100 0.047 0.000 0.927 39 P CB 0.640 32.367 31.700 0.044 0.000 0.778 40 L N -2.296 118.945 121.223 0.029 0.000 0.607 40 L HA -0.055 4.285 4.340 0.000 0.000 0.357 40 L C -2.214 174.665 176.870 0.015 0.000 1.004 40 L CA -1.037 53.816 54.840 0.021 0.000 1.222 40 L CB -1.397 40.677 42.059 0.025 0.000 0.163 40 L HN 0.181 nan 8.230 nan 0.000 0.130 41 P HA 0.037 nan 4.420 nan 0.000 0.269 41 P C -0.457 176.826 177.300 -0.029 0.000 1.211 41 P CA 0.108 63.199 63.100 -0.015 0.000 0.781 41 P CB 0.391 32.082 31.700 -0.016 0.000 0.877 42 T N 2.550 117.065 114.554 -0.066 0.000 2.771 42 T HA 0.305 4.655 4.350 0.000 0.000 0.281 42 T C 0.399 175.047 174.700 -0.088 0.000 0.982 42 T CA -0.624 61.405 62.100 -0.119 0.000 0.978 42 T CB 0.741 69.447 68.868 -0.269 0.000 0.930 42 T HN 0.247 nan 8.240 nan 0.000 0.447 43 R N 1.963 122.432 120.500 -0.053 0.000 2.441 43 R HA 0.575 4.915 4.340 0.000 0.000 0.284 43 R C -0.798 175.478 176.300 -0.041 0.000 1.070 43 R CA -0.447 55.633 56.100 -0.033 0.000 1.047 43 R CB 1.085 31.385 30.300 -0.001 0.000 1.016 43 R HN 0.362 nan 8.270 nan 0.000 0.477 44 V N 3.851 123.734 119.914 -0.053 0.000 2.588 44 V HA 0.399 4.519 4.120 0.000 0.000 0.304 44 V C 0.145 176.187 176.094 -0.086 0.000 1.042 44 V CA -0.963 61.301 62.300 -0.060 0.000 0.877 44 V CB 2.130 33.909 31.823 -0.073 0.000 0.996 44 V HN 0.610 nan 8.190 nan 0.000 0.425 45 R N 3.308 123.757 120.500 -0.085 0.000 2.368 45 R HA 0.599 4.939 4.340 0.000 0.000 0.302 45 R C -0.648 175.458 176.300 -0.324 0.000 1.002 45 R CA -0.738 55.231 56.100 -0.218 0.000 0.929 45 R CB 1.738 31.974 30.300 -0.107 0.000 1.073 45 R HN 0.543 nan 8.270 nan 0.000 0.464 46 R N 2.393 122.558 120.500 -0.558 0.000 2.711 46 R HA 0.479 4.819 4.340 0.000 0.000 0.284 46 R C -0.983 174.851 176.300 -0.776 0.000 0.968 46 R CA -0.638 55.193 56.100 -0.449 0.000 0.924 46 R CB 1.360 31.471 30.300 -0.315 0.000 1.162 46 R HN 0.428 nan 8.270 nan 0.000 0.465 47 F N -0.017 119.976 119.950 0.070 0.000 2.671 47 F HA 0.251 4.778 4.527 0.000 0.000 0.332 47 F C -0.066 175.851 175.800 0.195 0.000 1.189 47 F CA -0.565 57.520 58.000 0.141 0.000 0.988 47 F CB 2.326 41.447 39.000 0.202 0.000 1.258 47 F HN 0.158 nan 8.300 nan 0.000 0.471 48 T N 3.514 118.239 114.554 0.284 0.000 2.874 48 T HA 0.519 4.869 4.350 0.000 0.000 0.321 48 T C -0.451 174.372 174.700 0.205 0.000 1.075 48 T CA -0.507 61.766 62.100 0.289 0.000 0.966 48 T CB 0.830 69.864 68.868 0.276 0.000 1.001 48 T HN 0.193 nan 8.240 nan 0.000 0.476 49 V N 4.931 124.961 119.914 0.194 0.000 2.417 49 V HA 0.397 4.517 4.120 0.000 0.000 0.291 49 V C 0.603 176.749 176.094 0.088 0.000 1.024 49 V CA -1.114 61.284 62.300 0.164 0.000 0.861 49 V CB 1.447 33.417 31.823 0.244 0.000 0.985 49 V HN 0.837 nan 8.190 nan 0.000 0.436 50 I N 4.785 125.396 120.570 0.069 0.000 2.906 50 I HA -0.088 4.082 4.170 0.000 0.000 0.301 50 I C 1.849 177.997 176.117 0.051 0.000 1.221 50 I CA 0.436 61.763 61.300 0.045 0.000 1.435 50 I CB 0.084 38.116 38.000 0.053 0.000 1.345 50 I HN 0.699 nan 8.210 nan 0.000 0.558 51 R N 4.013 124.523 120.500 0.017 0.000 2.096 51 R HA -0.103 4.237 4.340 0.000 0.000 0.240 51 R C 1.052 177.376 176.300 0.039 0.000 1.139 51 R CA 1.457 57.566 56.100 0.016 0.000 0.952 51 R CB -0.208 30.073 30.300 -0.032 0.000 0.854 51 R HN 0.857 nan 8.270 nan 0.000 0.436 52 G N 0.126 108.954 108.800 0.046 0.000 2.509 52 G HA2 0.461 4.421 3.960 0.000 0.000 0.328 52 G HA3 0.461 4.421 3.960 0.000 0.000 0.328 52 G C -2.491 172.487 174.900 0.131 0.000 1.194 52 G CA -1.244 43.903 45.100 0.079 0.000 0.967 52 G HN -0.014 nan 8.290 nan 0.000 0.488 53 P HA 0.360 nan 4.420 nan 0.000 0.277 53 P C -0.253 177.211 177.300 0.273 0.000 1.271 53 P CA -0.404 62.800 63.100 0.173 0.000 0.795 53 P CB 0.690 32.477 31.700 0.144 0.000 1.101 54 F N 0.401 120.383 119.950 0.053 0.000 1.941 54 F HA -0.306 4.221 4.527 0.000 0.000 0.279 54 F C 1.292 177.088 175.800 -0.006 0.000 1.057 54 F CA 1.578 59.591 58.000 0.023 0.000 0.926 54 F CB -0.693 38.315 39.000 0.014 0.000 1.448 54 F HN 0.861 nan 8.300 nan 0.000 0.734 55 K N 3.725 123.678 120.400 -0.745 0.000 2.275 55 K HA -0.329 3.991 4.320 0.000 0.000 0.310 55 K C 0.158 176.567 176.600 -0.318 0.000 1.588 55 K CA 1.092 56.968 56.287 -0.685 0.000 0.826 55 K CB -0.746 31.132 32.500 -1.037 0.000 0.952 55 K HN 1.421 nan 8.250 nan 0.000 0.889 56 H N -1.001 117.967 119.070 -0.170 0.000 2.903 56 H HA -0.112 4.444 4.556 0.000 0.000 0.285 56 H C 1.194 176.477 175.328 -0.074 0.000 1.231 56 H CA 1.587 57.579 56.048 -0.093 0.000 1.135 56 H CB -1.936 27.791 29.762 -0.057 0.000 1.328 56 H HN 0.698 nan 8.280 nan 0.000 0.388 57 K N 0.057 120.447 120.400 -0.016 0.000 2.385 57 K HA -0.194 4.126 4.320 0.000 0.000 0.202 57 K C 0.719 177.319 176.600 -0.001 0.000 1.044 57 K CA 2.235 58.512 56.287 -0.015 0.000 0.933 57 K CB 0.070 32.548 32.500 -0.038 0.000 0.744 57 K HN 0.236 nan 8.250 nan 0.000 0.479 58 D N 0.348 120.754 120.400 0.010 0.000 2.340 58 D HA 0.090 4.730 4.640 0.000 0.000 0.217 58 D C 0.758 177.044 176.300 -0.024 0.000 1.081 58 D CA 0.123 54.119 54.000 -0.007 0.000 0.842 58 D CB 0.529 41.325 40.800 -0.006 0.000 0.934 58 D HN 0.237 nan 8.370 nan 0.000 0.511 59 S N 0.778 116.471 115.700 -0.013 0.000 2.355 59 S HA -0.089 4.381 4.470 0.000 0.000 0.210 59 S C 1.226 175.777 174.600 -0.083 0.000 1.035 59 S CA 0.657 58.830 58.200 -0.045 0.000 1.011 59 S CB 0.409 63.595 63.200 -0.024 0.000 1.000 59 S HN 0.073 nan 8.310 nan 0.000 0.423 60 R N 0.254 120.712 120.500 -0.070 0.000 1.177 60 R HA -0.170 4.170 4.340 0.000 0.000 0.012 60 R C -0.034 176.157 176.300 -0.182 0.000 0.961 60 R CA 1.740 57.769 56.100 -0.120 0.000 1.988 60 R CB -1.577 28.609 30.300 -0.191 0.000 0.116 60 R HN 0.631 nan 8.270 nan 0.000 0.732 61 E N 0.804 120.837 120.200 -0.279 0.000 7.203 61 E HA -0.232 4.118 4.350 0.000 0.000 0.437 61 E C -1.244 175.093 176.600 -0.439 0.000 0.425 61 E CA 1.335 57.515 56.400 -0.367 0.000 0.747 61 E CB -0.355 29.154 29.700 -0.319 0.000 0.925 61 E HN 0.549 nan 8.360 nan 0.000 0.314 62 H N 3.483 122.305 119.070 -0.414 0.000 2.467 62 H HA 0.524 5.080 4.556 0.000 0.000 0.326 62 H C -0.312 174.742 175.328 -0.457 0.000 1.094 62 H CA -0.730 55.121 56.048 -0.329 0.000 1.253 62 H CB 0.756 30.427 29.762 -0.151 0.000 1.439 62 H HN 0.261 nan 8.280 nan 0.000 0.479 63 F N 1.241 121.336 119.950 0.242 0.000 2.579 63 F HA 0.323 4.850 4.527 -0.000 0.000 0.324 63 F C -0.249 175.688 175.800 0.229 0.000 1.058 63 F CA -0.835 57.286 58.000 0.202 0.000 0.944 63 F CB 2.147 41.263 39.000 0.193 0.000 1.245 63 F HN 0.577 nan 8.300 nan 0.000 0.477 64 E N 1.228 121.676 120.200 0.413 0.000 2.354 64 E HA 0.460 4.810 4.350 0.000 0.000 0.283 64 E C -2.187 174.526 176.600 0.189 0.000 0.938 64 E CA -1.024 55.531 56.400 0.259 0.000 0.777 64 E CB 2.281 32.037 29.700 0.094 0.000 1.222 64 E HN 0.487 nan 8.360 nan 0.000 0.423 65 L N 3.608 124.932 121.223 0.170 0.000 2.371 65 L HA 0.365 4.705 4.340 0.000 0.000 0.262 65 L C -0.511 176.348 176.870 -0.019 0.000 1.054 65 L CA -0.457 54.380 54.840 -0.006 0.000 0.924 65 L CB 0.389 42.447 42.059 -0.002 0.000 1.295 65 L HN 0.581 nan 8.230 nan 0.000 0.441 66 R N 1.722 122.235 120.500 0.021 0.000 2.267 66 R HA 0.439 4.779 4.340 0.000 0.000 0.319 66 R C -0.761 175.674 176.300 0.225 0.000 1.067 66 R CA -0.343 55.791 56.100 0.056 0.000 0.936 66 R CB -0.024 30.288 30.300 0.020 0.000 1.006 66 R HN 0.448 nan 8.270 nan 0.000 0.452 67 T N 4.489 119.155 114.554 0.187 0.000 2.753 67 T HA 0.210 4.560 4.350 0.000 0.000 0.297 67 T C -0.260 174.528 174.700 0.146 0.000 0.981 67 T CA -0.553 61.743 62.100 0.325 0.000 0.956 67 T CB 0.269 69.296 68.868 0.266 0.000 0.936 67 T HN 0.493 nan 8.240 nan 0.000 0.463 68 H N 3.072 122.228 119.070 0.144 0.000 2.495 68 H HA 0.477 5.033 4.556 0.000 0.000 0.350 68 H C 0.083 175.447 175.328 0.061 0.000 1.202 68 H CA -0.913 55.192 56.048 0.095 0.000 1.322 68 H CB 1.180 31.008 29.762 0.111 0.000 1.544 68 H HN 0.487 nan 8.280 nan 0.000 0.565 69 N N 0.781 119.579 118.700 0.164 0.000 2.571 69 N HA 0.426 5.166 4.740 0.000 0.000 0.273 69 N C -0.518 175.039 175.510 0.079 0.000 1.340 69 N CA -0.796 52.309 53.050 0.092 0.000 0.789 69 N CB 2.785 41.305 38.487 0.056 0.000 1.514 69 N HN 0.438 nan 8.380 nan 0.000 0.499 70 R N 0.072 120.603 120.500 0.050 0.000 2.747 70 R HA 0.462 4.802 4.340 0.000 0.000 0.272 70 R C 0.083 176.398 176.300 0.025 0.000 1.032 70 R CA -0.604 55.519 56.100 0.039 0.000 0.896 70 R CB 0.801 31.122 30.300 0.035 0.000 1.253 70 R HN 0.507 nan 8.270 nan 0.000 0.461 71 L N 0.253 121.488 121.223 0.020 0.000 2.713 71 L HA 0.120 4.460 4.340 0.000 0.000 0.223 71 L C 0.787 177.663 176.870 0.010 0.000 1.040 71 L CA 0.481 55.329 54.840 0.014 0.000 0.894 71 L CB 0.247 42.314 42.059 0.013 0.000 1.361 71 L HN 0.481 nan 8.230 nan 0.000 0.490 72 V N -0.300 119.620 119.914 0.011 0.000 0.665 72 V HA -0.454 3.666 4.120 0.000 0.000 0.092 72 V C 0.246 176.344 176.094 0.006 0.000 1.146 72 V CA 1.933 64.237 62.300 0.007 0.000 3.179 72 V CB -1.282 30.544 31.823 0.005 0.000 0.385 72 V HN 0.755 nan 8.190 nan 0.000 0.368 73 D N -0.112 120.291 120.400 0.005 0.000 4.669 73 D HA -0.120 4.520 4.640 0.000 0.000 0.240 73 D C -0.794 175.507 176.300 0.003 0.000 1.111 73 D CA 1.072 55.074 54.000 0.004 0.000 1.179 73 D CB -0.629 40.174 40.800 0.005 0.000 0.750 73 D HN 0.743 nan 8.370 nan 0.000 0.360 74 I N 4.256 124.827 120.570 0.002 0.000 2.328 74 I HA 0.395 4.565 4.170 0.000 0.000 0.287 74 I C 0.576 176.694 176.117 0.001 0.000 1.012 74 I CA -0.752 60.549 61.300 0.001 0.000 1.195 74 I CB 1.044 39.045 38.000 0.000 0.000 1.350 74 I HN 0.230 nan 8.210 nan 0.000 0.464 75 I N 6.875 127.445 120.570 0.001 0.000 2.377 75 I HA 0.340 4.510 4.170 0.000 0.000 0.293 75 I C -0.453 175.665 176.117 0.001 0.000 0.987 75 I CA -0.481 60.819 61.300 0.001 0.000 1.185 75 I CB 1.104 39.105 38.000 0.001 0.000 1.341 75 I HN 0.685 nan 8.210 nan 0.000 0.455 76 N N 4.823 123.524 118.700 0.001 0.000 3.226 76 N HA -0.068 4.672 4.740 0.000 0.000 0.262 76 N C -2.643 172.867 175.510 0.000 0.000 1.083 76 N CA -0.269 52.781 53.050 0.000 0.000 0.671 76 N CB -0.835 37.652 38.487 0.000 0.000 1.091 76 N HN 0.366 nan 8.380 nan 0.000 0.582 77 P HA 0.277 nan 4.420 nan 0.000 0.286 77 P C -0.729 176.571 177.300 -0.001 0.000 1.269 77 P CA -0.103 62.996 63.100 -0.001 0.000 0.787 77 P CB 0.775 32.474 31.700 -0.001 0.000 0.920 78 N N 4.248 122.947 118.700 -0.001 0.000 2.716 78 N HA 0.103 4.843 4.740 0.000 0.000 0.253 78 N C 0.990 176.499 175.510 -0.001 0.000 1.170 78 N CA -0.575 52.474 53.050 -0.001 0.000 0.807 78 N CB 1.065 39.551 38.487 -0.001 0.000 1.183 78 N HN 0.320 nan 8.380 nan 0.000 0.524 79 R N 1.089 121.588 120.500 -0.001 0.000 1.896 79 R HA -0.333 4.007 4.340 0.000 0.000 0.151 79 R C 1.701 178.000 176.300 -0.002 0.000 0.916 79 R CA 2.368 58.467 56.100 -0.002 0.000 0.266 79 R CB -0.990 29.309 30.300 -0.001 0.000 0.578 79 R HN 0.447 nan 8.270 nan 0.000 0.235 80 K N 0.351 120.750 120.400 -0.002 0.000 2.152 80 K HA -0.054 4.266 4.320 0.000 0.000 0.206 80 K C 1.877 178.476 176.600 -0.002 0.000 1.048 80 K CA 2.447 58.733 56.287 -0.002 0.000 0.933 80 K CB -0.493 32.006 32.500 -0.002 0.000 0.721 80 K HN 0.474 nan 8.250 nan 0.000 0.447 81 T N 0.695 115.248 114.554 -0.002 0.000 2.759 81 T HA -0.103 4.247 4.350 0.000 0.000 0.269 81 T C 1.597 176.296 174.700 -0.002 0.000 1.042 81 T CA 1.708 63.807 62.100 -0.002 0.000 1.140 81 T CB -0.181 68.686 68.868 -0.001 0.000 0.864 81 T HN 0.227 nan 8.240 nan 0.000 0.455 82 I N 0.355 120.923 120.570 -0.002 0.000 3.419 82 I HA 0.084 4.254 4.170 0.000 0.000 0.286 82 I C 2.398 178.514 176.117 -0.003 0.000 1.268 82 I CA 0.521 61.820 61.300 -0.003 0.000 1.414 82 I CB -0.130 37.869 38.000 -0.003 0.000 1.074 82 I HN 0.120 nan 8.210 nan 0.000 0.457 83 E N 1.421 121.619 120.200 -0.003 0.000 2.158 83 E HA -0.150 4.200 4.350 0.000 0.000 0.191 83 E C 2.014 178.612 176.600 -0.004 0.000 0.982 83 E CA 1.166 57.564 56.400 -0.003 0.000 0.823 83 E CB 0.070 29.769 29.700 -0.003 0.000 0.766 83 E HN 0.424 nan 8.360 nan 0.000 0.468 84 Q N -0.377 119.421 119.800 -0.004 0.000 2.435 84 Q HA 0.037 4.377 4.340 0.000 0.000 0.207 84 Q C 1.540 177.537 176.000 -0.005 0.000 0.956 84 Q CA 0.355 56.156 55.803 -0.004 0.000 0.917 84 Q CB 0.330 29.066 28.738 -0.004 0.000 0.997 84 Q HN 0.343 nan 8.270 nan 0.000 0.497 85 L N -0.834 120.386 121.223 -0.005 0.000 2.140 85 L HA -0.008 4.332 4.340 0.000 0.000 0.201 85 L C 1.867 178.733 176.870 -0.006 0.000 1.191 85 L CA 0.088 54.925 54.840 -0.006 0.000 0.825 85 L CB -0.573 41.483 42.059 -0.005 0.000 0.970 85 L HN 0.171 nan 8.230 nan 0.000 0.477 86 M N 0.643 120.240 119.600 -0.006 0.000 2.324 86 M HA -0.222 4.258 4.480 0.000 0.000 0.255 86 M C 2.104 178.401 176.300 -0.006 0.000 1.088 86 M CA 2.358 57.654 55.300 -0.006 0.000 1.048 86 M CB -1.378 31.218 32.600 -0.005 0.000 1.383 86 M HN 0.632 nan 8.290 nan 0.000 0.418 87 T N -2.882 111.668 114.554 -0.006 0.000 2.901 87 T HA 0.155 4.505 4.350 0.000 0.000 0.252 87 T C 0.789 175.485 174.700 -0.007 0.000 1.035 87 T CA 0.135 62.231 62.100 -0.006 0.000 1.142 87 T CB -0.387 68.478 68.868 -0.005 0.000 0.869 87 T HN 0.314 nan 8.240 nan 0.000 0.442 88 L N 2.923 124.142 121.223 -0.007 0.000 2.257 88 L HA 0.580 4.920 4.340 0.000 0.000 0.290 88 L C -0.876 175.988 176.870 -0.010 0.000 1.044 88 L CA -0.673 54.162 54.840 -0.008 0.000 0.810 88 L CB 0.717 42.772 42.059 -0.008 0.000 1.193 88 L HN 0.272 nan 8.230 nan 0.000 0.425 89 D N 3.657 124.050 120.400 -0.011 0.000 2.661 89 D HA 0.606 5.246 4.640 0.000 0.000 0.228 89 D C 0.317 176.608 176.300 -0.015 0.000 1.183 89 D CA -0.450 53.542 54.000 -0.014 0.000 0.844 89 D CB 3.263 44.055 40.800 -0.014 0.000 1.555 89 D HN 0.330 nan 8.370 nan 0.000 0.453 90 L N -1.005 120.207 121.223 -0.018 0.000 2.024 90 L HA 0.148 4.488 4.340 0.000 0.000 0.137 90 L C -1.863 174.994 176.870 -0.023 0.000 1.357 90 L CA -0.394 54.435 54.840 -0.019 0.000 1.059 90 L CB -0.838 41.210 42.059 -0.018 0.000 2.165 90 L HN 0.201 nan 8.230 nan 0.000 0.478 91 P HA -0.035 nan 4.420 nan 0.000 0.265 91 P C -0.021 177.258 177.300 -0.034 0.000 1.167 91 P CA 0.791 63.871 63.100 -0.033 0.000 0.760 91 P CB 0.645 32.322 31.700 -0.039 0.000 0.783 92 T N 0.411 114.944 114.554 -0.035 0.000 3.042 92 T HA 0.100 4.450 4.350 0.000 0.000 0.245 92 T C 1.514 176.185 174.700 -0.049 0.000 1.029 92 T CA 0.754 62.833 62.100 -0.034 0.000 1.120 92 T CB 0.025 68.879 68.868 -0.023 0.000 0.917 92 T HN 0.542 nan 8.240 nan 0.000 0.467 93 G N 1.471 110.240 108.800 -0.052 0.000 3.440 93 G HA2 0.416 4.376 3.960 0.000 0.000 0.263 93 G HA3 0.416 4.376 3.960 0.000 0.000 0.263 93 G C -0.153 174.679 174.900 -0.114 0.000 1.236 93 G CA -0.097 44.956 45.100 -0.077 0.000 0.927 93 G HN 0.343 nan 8.290 nan 0.000 0.530 94 V N 0.392 120.250 119.914 -0.094 0.000 2.443 94 V HA 0.357 4.477 4.120 0.000 0.000 0.293 94 V C -0.578 175.466 176.094 -0.083 0.000 1.021 94 V CA -1.146 61.101 62.300 -0.088 0.000 0.848 94 V CB 2.011 33.798 31.823 -0.059 0.000 0.998 94 V HN 0.277 nan 8.190 nan 0.000 0.424 95 E N 5.200 125.343 120.200 -0.094 0.000 2.133 95 E HA 0.541 4.891 4.350 0.000 0.000 0.274 95 E C -1.206 175.365 176.600 -0.049 0.000 0.930 95 E CA -0.498 55.857 56.400 -0.075 0.000 0.770 95 E CB 1.463 31.106 29.700 -0.096 0.000 1.104 95 E HN 0.648 nan 8.360 nan 0.000 0.403 96 I N 2.989 123.537 120.570 -0.036 0.000 2.488 96 I HA 0.265 4.435 4.170 0.000 0.000 0.299 96 I C 0.113 176.219 176.117 -0.018 0.000 0.984 96 I CA -0.619 60.667 61.300 -0.024 0.000 1.250 96 I CB 1.376 39.364 38.000 -0.020 0.000 1.389 96 I HN 0.308 nan 8.210 nan 0.000 0.488 97 E N 6.282 126.474 120.200 -0.012 0.000 2.373 97 E HA 0.450 4.800 4.350 0.000 0.000 0.251 97 E C -0.989 175.608 176.600 -0.005 0.000 0.923 97 E CA -0.262 56.133 56.400 -0.008 0.000 0.798 97 E CB 2.164 31.860 29.700 -0.006 0.000 1.303 97 E HN 0.460 nan 8.360 nan 0.000 0.412 98 I N 2.866 123.433 120.570 -0.005 0.000 2.312 98 I HA 0.297 4.467 4.170 0.000 0.000 0.290 98 I C -0.115 176.001 176.117 -0.003 0.000 1.008 98 I CA -0.218 61.080 61.300 -0.004 0.000 1.226 98 I CB 0.782 38.779 38.000 -0.004 0.000 1.371 98 I HN 0.047 nan 8.210 nan 0.000 0.468 99 K N 5.400 125.799 120.400 -0.001 0.000 2.588 99 K HA 0.536 4.856 4.320 0.000 0.000 0.250 99 K C -0.329 176.271 176.600 0.000 0.000 0.972 99 K CA -0.457 55.830 56.287 -0.001 0.000 0.821 99 K CB 2.034 34.534 32.500 -0.000 0.000 1.249 99 K HN 0.694 nan 8.250 nan 0.000 0.442 100 T N 0.000 114.554 114.554 -0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658