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 1n32_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 56.288 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 1.093 121.663 120.570 0.001 0.000 2.602 4 I HA 0.250 4.420 4.170 0.000 0.000 0.274 4 I C -0.404 175.714 176.117 0.001 0.000 1.191 4 I CA -0.483 60.817 61.300 0.001 0.000 1.068 4 I CB 1.411 39.411 38.000 0.000 0.000 1.274 4 I HN -0.168 nan 8.210 nan 0.000 0.485 5 R N 6.314 126.814 120.500 0.001 0.000 2.248 5 R HA 0.545 4.885 4.340 0.000 0.000 0.328 5 R C -0.253 176.047 176.300 0.001 0.000 1.067 5 R CA -0.038 56.063 56.100 0.002 0.000 0.924 5 R CB 0.782 31.083 30.300 0.002 0.000 1.013 5 R HN 0.629 nan 8.270 nan 0.000 0.454 6 I N 0.168 120.739 120.570 0.002 0.000 2.796 6 I HA 0.317 4.487 4.170 0.000 0.000 0.277 6 I C -0.705 175.413 176.117 0.002 0.000 1.331 6 I CA -0.895 60.405 61.300 0.000 0.000 0.983 6 I CB 1.166 39.166 38.000 -0.001 0.000 1.410 6 I HN 0.208 nan 8.210 nan 0.000 0.561 7 K N 4.705 125.107 120.400 0.003 0.000 2.383 7 K HA 0.425 4.745 4.320 0.000 0.000 0.286 7 K C -0.654 175.948 176.600 0.003 0.000 1.051 7 K CA -0.238 56.053 56.287 0.006 0.000 0.974 7 K CB 1.322 33.827 32.500 0.008 0.000 0.968 7 K HN 0.610 nan 8.250 nan 0.000 0.475 8 L N 5.848 127.076 121.223 0.007 0.000 2.257 8 L HA 0.286 4.626 4.340 0.000 0.000 0.290 8 L C 0.223 177.101 176.870 0.012 0.000 1.044 8 L CA -0.436 54.406 54.840 0.003 0.000 0.810 8 L CB 0.534 42.596 42.059 0.005 0.000 1.193 8 L HN 0.544 nan 8.230 nan 0.000 0.425 9 R N 2.787 123.283 120.500 -0.006 0.000 2.494 9 R HA 0.886 5.226 4.340 0.000 0.000 0.305 9 R C -0.461 175.809 176.300 -0.051 0.000 0.959 9 R CA -0.689 55.409 56.100 -0.003 0.000 0.864 9 R CB 1.925 32.214 30.300 -0.018 0.000 1.159 9 R HN 0.572 nan 8.270 nan 0.000 0.446 10 G N 1.106 109.907 108.800 0.002 0.000 2.682 10 G HA2 0.382 4.342 3.960 0.000 0.000 0.290 10 G HA3 0.382 4.342 3.960 0.000 0.000 0.290 10 G C -0.698 174.294 174.900 0.154 0.000 1.425 10 G CA -0.948 44.119 45.100 -0.055 0.000 0.807 10 G HN 0.539 nan 8.290 nan 0.000 0.482 11 F N -0.888 119.143 119.950 0.134 0.000 2.374 11 F HA 0.186 4.713 4.527 0.000 0.000 0.291 11 F C 1.172 177.129 175.800 0.263 0.000 1.084 11 F CA -0.115 57.987 58.000 0.170 0.000 1.413 11 F CB 0.757 39.807 39.000 0.083 0.000 1.099 11 F HN 0.188 nan 8.300 nan 0.000 0.534 12 D N 0.694 121.285 120.400 0.320 0.000 2.295 12 D HA -0.034 4.606 4.640 0.000 0.000 0.248 12 D C 0.913 177.230 176.300 0.027 0.000 1.154 12 D CA -0.065 54.021 54.000 0.144 0.000 0.857 12 D CB 0.577 41.402 40.800 0.041 0.000 1.117 12 D HN 0.402 nan 8.370 nan 0.000 0.468 13 H N 3.070 122.067 119.070 -0.122 0.000 2.563 13 H HA 0.032 4.588 4.556 -0.000 0.000 0.272 13 H C 0.790 176.032 175.328 -0.145 0.000 1.005 13 H CA 0.406 56.254 56.048 -0.334 0.000 1.171 13 H CB 0.517 29.922 29.762 -0.595 0.000 1.351 13 H HN 0.358 nan 8.280 nan 0.000 0.602 14 K N 0.614 120.756 120.400 -0.431 0.000 2.350 14 K HA -0.008 4.312 4.320 0.000 0.000 0.196 14 K C 1.605 178.127 176.600 -0.130 0.000 1.084 14 K CA 0.458 56.571 56.287 -0.291 0.000 0.967 14 K CB 0.577 32.870 32.500 -0.345 0.000 0.950 14 K HN 0.069 nan 8.250 nan 0.000 0.512 15 T N 1.461 115.954 114.554 -0.101 0.000 3.284 15 T HA 0.120 4.470 4.350 0.000 0.000 0.252 15 T C 0.978 175.658 174.700 -0.032 0.000 1.144 15 T CA 0.152 62.222 62.100 -0.051 0.000 1.021 15 T CB 0.062 68.912 68.868 -0.030 0.000 0.984 15 T HN 0.056 nan 8.240 nan 0.000 0.545 16 L N -0.486 120.717 121.223 -0.034 0.000 3.031 16 L HA 0.294 4.634 4.340 0.000 0.000 0.167 16 L C 2.054 178.918 176.870 -0.010 0.000 1.203 16 L CA 0.535 55.368 54.840 -0.012 0.000 0.857 16 L CB -0.953 41.112 42.059 0.009 0.000 1.368 16 L HN 0.086 nan 8.230 nan 0.000 0.534 17 D N 0.844 121.239 120.400 -0.008 0.000 2.220 17 D HA -0.209 4.431 4.640 0.000 0.000 0.198 17 D C 1.849 178.146 176.300 -0.005 0.000 1.001 17 D CA 1.647 55.649 54.000 0.004 0.000 0.875 17 D CB 0.394 41.209 40.800 0.024 0.000 0.921 17 D HN 0.354 nan 8.370 nan 0.000 0.454 18 A N 0.155 122.964 122.820 -0.018 0.000 1.878 18 A HA -0.076 4.244 4.320 0.000 0.000 0.213 18 A C 2.316 179.892 177.584 -0.013 0.000 1.192 18 A CA 1.492 53.519 52.037 -0.017 0.000 0.619 18 A CB -0.495 18.489 19.000 -0.027 0.000 0.837 18 A HN 0.194 nan 8.150 nan 0.000 0.446 19 S N -0.278 115.413 115.700 -0.015 0.000 2.399 19 S HA -0.027 4.443 4.470 0.000 0.000 0.231 19 S C 2.002 176.598 174.600 -0.007 0.000 1.022 19 S CA 1.529 59.721 58.200 -0.012 0.000 0.983 19 S CB -0.348 62.843 63.200 -0.015 0.000 0.803 19 S HN 0.745 nan 8.310 nan 0.000 0.480 20 A N 0.438 123.256 122.820 -0.004 0.000 2.021 20 A HA 0.072 4.392 4.320 0.000 0.000 0.216 20 A C 2.010 179.594 177.584 -0.000 0.000 1.163 20 A CA 1.096 53.132 52.037 -0.001 0.000 0.676 20 A CB -0.626 18.376 19.000 0.004 0.000 0.818 20 A HN 0.678 nan 8.150 nan 0.000 0.453 21 Q N -0.056 119.743 119.800 -0.001 0.000 2.364 21 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 21 Q C 1.548 177.547 176.000 -0.002 0.000 0.970 21 Q CA 1.333 57.136 55.803 -0.001 0.000 0.888 21 Q CB -0.023 28.714 28.738 -0.002 0.000 0.951 21 Q HN 0.697 nan 8.270 nan 0.000 0.469 22 K N -0.110 120.287 120.400 -0.004 0.000 2.020 22 K HA -0.047 4.273 4.320 0.000 0.000 0.206 22 K C 1.915 178.513 176.600 -0.003 0.000 1.038 22 K CA 0.751 57.036 56.287 -0.004 0.000 0.947 22 K CB -0.077 32.419 32.500 -0.006 0.000 0.744 22 K HN 0.075 nan 8.250 nan 0.000 0.442 23 I N 1.560 122.128 120.570 -0.004 0.000 2.381 23 I HA -0.273 3.897 4.170 0.000 0.000 0.255 23 I C 2.087 178.203 176.117 -0.002 0.000 1.140 23 I CA 1.179 62.478 61.300 -0.003 0.000 1.404 23 I CB -0.381 37.617 38.000 -0.003 0.000 1.075 23 I HN -0.026 nan 8.210 nan 0.000 0.433 24 V N -0.267 119.646 119.914 -0.001 0.000 2.273 24 V HA -0.200 3.920 4.120 0.000 0.000 0.242 24 V C 2.314 178.408 176.094 -0.000 0.000 1.035 24 V CA 1.652 63.952 62.300 0.000 0.000 1.013 24 V CB -0.640 31.184 31.823 0.001 0.000 0.652 24 V HN 0.386 nan 8.190 nan 0.000 0.452 25 E N 0.833 121.033 120.200 -0.001 0.000 2.051 25 E HA -0.148 4.202 4.350 0.000 0.000 0.192 25 E C 1.729 178.328 176.600 -0.001 0.000 0.991 25 E CA 1.336 57.736 56.400 -0.001 0.000 0.799 25 E CB -0.322 29.378 29.700 -0.001 0.000 0.748 25 E HN 0.523 nan 8.360 nan 0.000 0.449 26 A N 0.117 122.936 122.820 -0.002 0.000 2.478 26 A HA 0.332 4.652 4.320 0.000 0.000 0.239 26 A C 0.971 178.554 177.584 -0.002 0.000 1.480 26 A CA 0.871 52.907 52.037 -0.002 0.000 1.308 26 A CB -0.491 18.508 19.000 -0.003 0.000 0.899 26 A HN 0.262 nan 8.150 nan 0.000 0.600 27 A N -1.375 121.444 122.820 -0.001 0.000 2.408 27 A HA 0.172 4.492 4.320 0.000 0.000 0.195 27 A C 1.548 179.131 177.584 -0.000 0.000 2.215 27 A CA 0.202 52.239 52.037 -0.001 0.000 1.224 27 A CB -0.139 18.860 19.000 -0.001 0.000 0.924 27 A HN 0.381 nan 8.150 nan 0.000 0.450 28 R N 0.474 120.973 120.500 -0.000 0.000 2.055 28 R HA -0.036 4.304 4.340 0.000 0.000 0.228 28 R C 0.303 176.603 176.300 -0.000 0.000 1.143 28 R CA 1.527 57.627 56.100 0.000 0.000 0.945 28 R CB -0.177 30.123 30.300 0.000 0.000 0.841 28 R HN 0.455 nan 8.270 nan 0.000 0.429 29 R N 0.584 121.083 120.500 -0.000 0.000 3.235 29 R HA 0.167 4.507 4.340 0.000 0.000 0.232 29 R C 0.139 176.438 176.300 -0.001 0.000 1.475 29 R CA 0.071 56.171 56.100 -0.000 0.000 1.405 29 R CB 0.367 30.667 30.300 -0.000 0.000 1.266 29 R HN 0.202 nan 8.270 nan 0.000 0.650 30 S N -1.867 113.833 115.700 -0.000 0.000 1.773 30 S HA 0.160 4.630 4.470 0.000 0.000 0.203 30 S C 0.733 175.333 174.600 -0.000 0.000 0.762 30 S CA -0.101 58.098 58.200 -0.001 0.000 1.503 30 S CB -0.446 62.754 63.200 -0.001 0.000 0.926 30 S HN 0.551 nan 8.310 nan 0.000 0.380 31 G N 1.523 110.323 108.800 -0.000 0.000 3.302 31 G HA2 0.775 4.735 3.960 0.000 0.000 0.170 31 G HA3 0.775 4.735 3.960 0.000 0.000 0.170 31 G C 0.802 175.702 174.900 0.000 0.000 1.119 31 G CA 0.200 45.300 45.100 -0.000 0.000 0.826 31 G HN 0.753 nan 8.290 nan 0.000 0.646 32 A N -1.102 121.718 122.820 0.000 0.000 2.385 32 A HA 0.352 4.672 4.320 0.000 0.000 0.197 32 A C 1.713 179.297 177.584 0.001 0.000 1.531 32 A CA 2.245 54.283 52.037 0.001 0.000 0.620 32 A CB -0.513 18.487 19.000 0.001 0.000 1.090 32 A HN 0.610 nan 8.150 nan 0.000 0.497 33 Q N -2.335 117.466 119.800 0.001 0.000 1.982 33 Q HA 0.380 4.720 4.340 0.000 0.000 0.208 33 Q C -0.953 175.048 176.000 0.001 0.000 0.751 33 Q CA 0.537 56.341 55.803 0.001 0.000 0.914 33 Q CB 0.845 29.584 28.738 0.001 0.000 1.207 33 Q HN 0.735 nan 8.270 nan 0.000 0.433 34 V N 0.572 120.487 119.914 0.001 0.000 3.643 34 V HA -0.263 3.857 4.120 0.000 0.000 0.520 34 V C 0.454 176.549 176.094 0.002 0.000 0.682 34 V CA 1.045 63.346 62.300 0.002 0.000 2.076 34 V CB -0.823 31.001 31.823 0.002 0.000 2.490 34 V HN 0.401 nan 8.190 nan 0.000 0.513 35 S N 1.768 117.470 115.700 0.003 0.000 2.754 35 S HA 0.443 4.913 4.470 0.000 0.000 0.223 35 S C 0.887 175.490 174.600 0.004 0.000 0.951 35 S CA 1.015 59.218 58.200 0.004 0.000 0.954 35 S CB -0.129 63.073 63.200 0.004 0.000 0.780 35 S HN 2.263 nan 8.310 nan 0.000 0.509 36 G N 3.028 111.831 108.800 0.004 0.000 2.894 36 G HA2 -0.210 3.750 3.960 0.000 0.000 0.247 36 G HA3 -0.210 3.750 3.960 0.000 0.000 0.247 36 G C -3.161 171.743 174.900 0.006 0.000 1.442 36 G CA -0.923 44.180 45.100 0.005 0.000 0.897 36 G HN 0.257 nan 8.290 nan 0.000 0.550 37 P HA 0.490 nan 4.420 nan 0.000 0.292 37 P C -0.189 177.118 177.300 0.011 0.000 1.326 37 P CA -0.228 62.877 63.100 0.009 0.000 0.787 37 P CB 0.669 32.375 31.700 0.009 0.000 0.903 38 I N 7.091 127.669 120.570 0.013 0.000 2.321 38 I HA 0.214 4.384 4.170 0.000 0.000 0.291 38 I C -0.893 175.237 176.117 0.022 0.000 0.998 38 I CA -2.721 58.588 61.300 0.015 0.000 1.227 38 I CB 1.916 39.925 38.000 0.014 0.000 1.368 38 I HN 0.174 nan 8.210 nan 0.000 0.466 39 P HA -0.142 nan 4.420 nan 0.000 0.208 39 P C 0.133 177.461 177.300 0.046 0.000 1.189 39 P CA 0.850 63.971 63.100 0.035 0.000 0.931 39 P CB 0.565 32.282 31.700 0.028 0.000 0.783 40 L N -1.860 119.385 121.223 0.038 0.000 1.827 40 L HA -0.060 4.280 4.340 0.000 0.000 0.479 40 L C -2.256 174.643 176.870 0.050 0.000 1.002 40 L CA -0.984 53.879 54.840 0.038 0.000 1.221 40 L CB -1.379 40.702 42.059 0.037 0.000 1.417 40 L HN 0.197 nan 8.230 nan 0.000 0.749 41 P HA -0.011 nan 4.420 nan 0.000 0.263 41 P C -0.158 177.166 177.300 0.041 0.000 1.175 41 P CA 0.239 63.362 63.100 0.037 0.000 0.761 41 P CB 0.394 32.107 31.700 0.021 0.000 0.794 42 T N 3.864 118.442 114.554 0.041 0.000 2.889 42 T HA 0.240 4.590 4.350 0.000 0.000 0.291 42 T C 0.714 175.401 174.700 -0.022 0.000 0.995 42 T CA -0.475 61.627 62.100 0.004 0.000 1.092 42 T CB 0.545 69.377 68.868 -0.060 0.000 0.954 42 T HN 0.260 nan 8.240 nan 0.000 0.506 43 R N 2.350 122.837 120.500 -0.022 0.000 2.522 43 R HA 0.317 4.657 4.340 0.000 0.000 0.290 43 R C -0.729 175.554 176.300 -0.029 0.000 1.216 43 R CA -0.371 55.719 56.100 -0.016 0.000 1.250 43 R CB 0.470 30.773 30.300 0.005 0.000 1.143 43 R HN 0.397 nan 8.270 nan 0.000 0.553 44 V N 5.206 125.092 119.914 -0.047 0.000 2.485 44 V HA 0.056 4.176 4.120 0.000 0.000 0.287 44 V C 0.864 176.926 176.094 -0.053 0.000 1.022 44 V CA 0.182 62.450 62.300 -0.052 0.000 1.067 44 V CB 0.309 32.102 31.823 -0.049 0.000 0.967 44 V HN 0.462 nan 8.190 nan 0.000 0.479 45 R N 5.096 125.573 120.500 -0.038 0.000 2.532 45 R HA 0.689 5.029 4.340 0.000 0.000 0.272 45 R C -0.256 175.976 176.300 -0.113 0.000 1.032 45 R CA -0.615 55.430 56.100 -0.091 0.000 1.089 45 R CB 1.191 31.492 30.300 0.001 0.000 1.098 45 R HN 0.616 nan 8.270 nan 0.000 0.526 46 R N 1.069 121.351 120.500 -0.362 0.000 2.584 46 R HA 0.438 4.778 4.340 0.000 0.000 0.276 46 R C -1.265 174.693 176.300 -0.570 0.000 1.046 46 R CA -0.642 55.302 56.100 -0.260 0.000 0.906 46 R CB 1.708 31.891 30.300 -0.195 0.000 1.215 46 R HN 0.344 nan 8.270 nan 0.000 0.449 47 F N 0.138 120.109 119.950 0.035 0.000 2.539 47 F HA 0.377 4.904 4.527 0.000 0.000 0.318 47 F C 0.090 175.921 175.800 0.051 0.000 1.135 47 F CA -0.709 57.332 58.000 0.068 0.000 0.915 47 F CB 2.516 41.608 39.000 0.153 0.000 1.176 47 F HN 0.175 nan 8.300 nan 0.000 0.440 48 T N 3.464 118.113 114.554 0.158 0.000 2.864 48 T HA 0.592 4.942 4.350 0.000 0.000 0.310 48 T C -0.535 174.228 174.700 0.104 0.000 1.040 48 T CA -0.468 61.725 62.100 0.155 0.000 0.977 48 T CB 0.990 69.951 68.868 0.155 0.000 0.976 48 T HN 0.275 nan 8.240 nan 0.000 0.459 49 V N 4.250 124.190 119.914 0.043 0.000 2.769 49 V HA 0.509 4.629 4.120 0.000 0.000 0.312 49 V C 0.264 176.352 176.094 -0.011 0.000 1.058 49 V CA -1.151 61.173 62.300 0.040 0.000 0.952 49 V CB 2.038 33.914 31.823 0.087 0.000 1.019 49 V HN 0.787 nan 8.190 nan 0.000 0.445 50 I N 4.300 124.880 120.570 0.016 0.000 2.517 50 I HA 0.165 4.335 4.170 0.000 0.000 0.285 50 I C 1.782 177.906 176.117 0.011 0.000 1.106 50 I CA -0.166 61.141 61.300 0.011 0.000 1.402 50 I CB 0.347 38.369 38.000 0.036 0.000 1.399 50 I HN 0.676 nan 8.210 nan 0.000 0.535 51 R N 4.415 124.905 120.500 -0.017 0.000 2.159 51 R HA -0.169 4.171 4.340 0.000 0.000 0.249 51 R C 0.995 177.306 176.300 0.017 0.000 1.136 51 R CA 1.612 57.703 56.100 -0.016 0.000 0.951 51 R CB -0.592 29.682 30.300 -0.044 0.000 0.876 51 R HN 0.823 nan 8.270 nan 0.000 0.440 52 G N 0.496 109.316 108.800 0.033 0.000 2.667 52 G HA2 0.513 4.473 3.960 0.000 0.000 0.310 52 G HA3 0.513 4.473 3.960 0.000 0.000 0.310 52 G C -2.567 172.405 174.900 0.119 0.000 1.259 52 G CA -0.996 44.143 45.100 0.064 0.000 1.019 52 G HN 0.036 nan 8.290 nan 0.000 0.496 53 P HA 0.522 nan 4.420 nan 0.000 0.285 53 P C -0.717 176.769 177.300 0.309 0.000 1.269 53 P CA -0.442 62.765 63.100 0.177 0.000 0.844 53 P CB 1.387 33.167 31.700 0.134 0.000 1.094 54 F N 1.061 121.044 119.950 0.054 0.000 2.089 54 F HA -0.264 4.263 4.527 0.000 0.000 0.456 54 F C 1.171 176.975 175.800 0.006 0.000 1.218 54 F CA 1.440 59.458 58.000 0.029 0.000 1.470 54 F CB -0.712 38.304 39.000 0.028 0.000 2.344 54 F HN 0.869 nan 8.300 nan 0.000 0.727 55 K N 3.650 123.750 120.400 -0.501 0.000 2.373 55 K HA -0.318 4.002 4.320 0.000 0.000 0.170 55 K C -0.008 176.471 176.600 -0.201 0.000 1.479 55 K CA 1.059 57.065 56.287 -0.468 0.000 0.737 55 K CB -0.782 31.297 32.500 -0.701 0.000 0.601 55 K HN 1.392 nan 8.250 nan 0.000 0.972 56 H N -0.181 118.840 119.070 -0.082 0.000 2.591 56 H HA -0.091 4.465 4.556 -0.000 0.000 0.325 56 H C 0.573 175.876 175.328 -0.042 0.000 1.096 56 H CA 1.600 57.624 56.048 -0.040 0.000 1.108 56 H CB -1.251 28.506 29.762 -0.008 0.000 1.590 56 H HN 0.638 nan 8.280 nan 0.000 0.399 57 K N -0.245 120.161 120.400 0.009 0.000 2.437 57 K HA 0.096 4.416 4.320 0.000 0.000 0.198 57 K C 0.395 176.996 176.600 0.002 0.000 1.024 57 K CA 0.445 56.731 56.287 -0.002 0.000 1.148 57 K CB 0.653 33.132 32.500 -0.035 0.000 0.860 57 K HN 0.168 nan 8.250 nan 0.000 0.515 58 D N 0.258 120.666 120.400 0.015 0.000 2.501 58 D HA 0.069 4.709 4.640 0.000 0.000 0.224 58 D C 0.351 176.641 176.300 -0.016 0.000 1.202 58 D CA 0.298 54.297 54.000 -0.002 0.000 0.829 58 D CB 1.042 41.842 40.800 -0.000 0.000 1.023 58 D HN 0.415 nan 8.370 nan 0.000 0.499 59 S N -0.421 115.268 115.700 -0.019 0.000 2.620 59 S HA 0.138 4.608 4.470 0.000 0.000 0.234 59 S C 1.207 175.749 174.600 -0.096 0.000 1.064 59 S CA -0.045 58.123 58.200 -0.053 0.000 0.920 59 S CB 1.341 64.515 63.200 -0.044 0.000 0.826 59 S HN -0.055 nan 8.310 nan 0.000 0.557 60 R N 1.210 121.663 120.500 -0.078 0.000 3.943 60 R HA -0.203 4.137 4.340 0.000 0.000 0.368 60 R C -0.138 176.045 176.300 -0.194 0.000 0.242 60 R CA 2.012 58.044 56.100 -0.112 0.000 1.197 60 R CB -1.564 28.666 30.300 -0.117 0.000 0.990 60 R HN 0.898 nan 8.270 nan 0.000 0.565 61 E N -1.069 118.939 120.200 -0.320 0.000 6.131 61 E HA -0.068 4.282 4.350 0.000 0.000 0.543 61 E C -1.719 174.597 176.600 -0.475 0.000 0.745 61 E CA 0.128 56.275 56.400 -0.423 0.000 2.953 61 E CB -0.545 28.921 29.700 -0.391 0.000 0.794 61 E HN 0.588 nan 8.360 nan 0.000 0.265 62 H N 3.593 122.436 119.070 -0.378 0.000 2.458 62 H HA 0.573 5.129 4.556 0.000 0.000 0.330 62 H C -0.601 174.584 175.328 -0.239 0.000 1.111 62 H CA -0.597 55.279 56.048 -0.288 0.000 1.245 62 H CB 0.982 30.687 29.762 -0.096 0.000 1.456 62 H HN 0.195 nan 8.280 nan 0.000 0.488 63 F N 2.105 122.188 119.950 0.222 0.000 2.518 63 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 63 F C 0.262 176.195 175.800 0.222 0.000 1.129 63 F CA -0.932 57.166 58.000 0.163 0.000 0.920 63 F CB 1.864 40.929 39.000 0.110 0.000 1.160 63 F HN 0.636 nan 8.300 nan 0.000 0.440 64 E N 2.045 122.444 120.200 0.332 0.000 2.568 64 E HA 0.755 5.105 4.350 0.000 0.000 0.242 64 E C -1.319 175.367 176.600 0.144 0.000 0.945 64 E CA -1.096 55.433 56.400 0.215 0.000 0.918 64 E CB 2.263 32.020 29.700 0.095 0.000 1.386 64 E HN 0.429 nan 8.360 nan 0.000 0.426 65 L N 0.961 122.207 121.223 0.038 0.000 2.332 65 L HA 0.132 4.472 4.340 0.000 0.000 0.266 65 L C -1.146 175.622 176.870 -0.171 0.000 1.466 65 L CA -0.211 54.545 54.840 -0.140 0.000 0.697 65 L CB 0.483 42.493 42.059 -0.081 0.000 0.904 65 L HN 0.606 nan 8.230 nan 0.000 0.530 66 R N -0.438 119.976 120.500 -0.143 0.000 2.484 66 R HA 0.256 4.596 4.340 0.000 0.000 0.293 66 R C -0.840 175.387 176.300 -0.121 0.000 1.023 66 R CA 0.143 56.140 56.100 -0.171 0.000 1.037 66 R CB -0.307 29.834 30.300 -0.265 0.000 0.951 66 R HN 0.404 nan 8.270 nan 0.000 0.418 67 T N 5.050 119.600 114.554 -0.006 0.000 3.145 67 T HA 0.143 4.493 4.350 0.000 0.000 0.348 67 T C 0.006 174.731 174.700 0.042 0.000 1.299 67 T CA -0.533 61.687 62.100 0.201 0.000 1.037 67 T CB -0.163 68.845 68.868 0.233 0.000 1.122 67 T HN 0.437 nan 8.240 nan 0.000 0.600 68 H N 2.802 121.983 119.070 0.185 0.000 2.871 68 H HA 0.210 4.766 4.556 -0.000 0.000 0.377 68 H C 0.405 175.777 175.328 0.073 0.000 1.307 68 H CA 0.283 56.400 56.048 0.115 0.000 1.449 68 H CB 0.627 30.465 29.762 0.128 0.000 1.452 68 H HN 0.428 nan 8.280 nan 0.000 0.619 69 N N 0.689 119.506 118.700 0.195 0.000 2.455 69 N HA 0.429 5.169 4.740 0.000 0.000 0.278 69 N C -0.313 175.247 175.510 0.084 0.000 1.291 69 N CA -0.708 52.405 53.050 0.105 0.000 0.780 69 N CB 2.605 41.135 38.487 0.072 0.000 1.520 69 N HN 0.394 nan 8.380 nan 0.000 0.486 70 R N 0.201 120.732 120.500 0.052 0.000 2.733 70 R HA 0.460 4.800 4.340 0.000 0.000 0.272 70 R C 0.072 176.386 176.300 0.024 0.000 1.029 70 R CA -0.568 55.553 56.100 0.036 0.000 0.888 70 R CB 1.009 31.327 30.300 0.030 0.000 1.251 70 R HN 0.501 nan 8.270 nan 0.000 0.464 71 L N -0.011 121.223 121.223 0.018 0.000 2.775 71 L HA 0.216 4.556 4.340 0.000 0.000 0.175 71 L C 0.688 177.563 176.870 0.009 0.000 1.110 71 L CA 0.454 55.302 54.840 0.013 0.000 0.862 71 L CB 0.145 42.212 42.059 0.013 0.000 1.381 71 L HN 0.483 nan 8.230 nan 0.000 0.499 72 V N -1.116 118.804 119.914 0.008 0.000 0.655 72 V HA -0.380 3.740 4.120 0.000 0.000 0.092 72 V C -0.269 175.828 176.094 0.005 0.000 1.262 72 V CA 1.314 63.617 62.300 0.006 0.000 3.210 72 V CB -1.136 30.689 31.823 0.004 0.000 0.439 72 V HN 0.725 nan 8.190 nan 0.000 0.432 73 D N 0.322 120.724 120.400 0.004 0.000 4.844 73 D HA -0.127 4.513 4.640 0.000 0.000 0.239 73 D C -0.776 175.526 176.300 0.003 0.000 1.115 73 D CA 1.225 55.227 54.000 0.003 0.000 1.241 73 D CB -0.486 40.317 40.800 0.004 0.000 0.748 73 D HN 0.750 nan 8.370 nan 0.000 0.368 74 I N 4.114 124.685 120.570 0.002 0.000 2.330 74 I HA 0.366 4.536 4.170 0.000 0.000 0.289 74 I C 0.672 176.790 176.117 0.001 0.000 1.001 74 I CA -0.818 60.483 61.300 0.001 0.000 1.193 74 I CB 1.029 39.029 38.000 0.001 0.000 1.345 74 I HN 0.217 nan 8.210 nan 0.000 0.461 75 I N 6.437 127.008 120.570 0.001 0.000 2.353 75 I HA 0.248 4.418 4.170 0.000 0.000 0.293 75 I C -0.402 175.715 176.117 0.001 0.000 0.992 75 I CA -0.387 60.913 61.300 0.001 0.000 1.268 75 I CB 0.836 38.837 38.000 0.001 0.000 1.387 75 I HN 0.680 nan 8.210 nan 0.000 0.478 76 N N 4.348 123.048 118.700 0.001 0.000 2.606 76 N HA -0.094 4.646 4.740 0.000 0.000 0.274 76 N C -2.628 172.882 175.510 0.000 0.000 1.242 76 N CA 0.039 53.090 53.050 0.000 0.000 0.648 76 N CB -0.705 37.783 38.487 0.001 0.000 0.904 76 N HN 0.387 nan 8.380 nan 0.000 0.550 77 P HA 0.283 nan 4.420 nan 0.000 0.285 77 P C -0.999 176.300 177.300 -0.000 0.000 1.259 77 P CA -0.255 62.844 63.100 -0.000 0.000 0.794 77 P CB 0.945 32.645 31.700 -0.000 0.000 0.940 78 N N 3.962 122.662 118.700 -0.000 0.000 2.617 78 N HA 0.107 4.847 4.740 0.000 0.000 0.263 78 N C 1.009 176.518 175.510 -0.001 0.000 1.074 78 N CA -0.527 52.523 53.050 -0.001 0.000 0.841 78 N CB 1.146 39.633 38.487 -0.000 0.000 1.221 78 N HN 0.279 nan 8.380 nan 0.000 0.529 79 R N 1.180 121.679 120.500 -0.001 0.000 2.458 79 R HA -0.324 4.016 4.340 0.000 0.000 0.159 79 R C 1.632 177.932 176.300 -0.001 0.000 0.706 79 R CA 2.147 58.246 56.100 -0.001 0.000 0.189 79 R CB -1.131 29.168 30.300 -0.001 0.000 0.585 79 R HN 0.449 nan 8.270 nan 0.000 0.225 80 K N 0.603 121.002 120.400 -0.001 0.000 2.286 80 K HA -0.076 4.244 4.320 0.000 0.000 0.203 80 K C 1.813 178.413 176.600 -0.001 0.000 1.045 80 K CA 2.277 58.563 56.287 -0.001 0.000 0.935 80 K CB -0.344 32.156 32.500 -0.001 0.000 0.737 80 K HN 0.465 nan 8.250 nan 0.000 0.460 81 T N 0.621 115.174 114.554 -0.001 0.000 2.698 81 T HA -0.011 4.339 4.350 0.000 0.000 0.260 81 T C 1.603 176.302 174.700 -0.002 0.000 1.044 81 T CA 1.531 63.630 62.100 -0.001 0.000 1.149 81 T CB -0.193 68.675 68.868 -0.001 0.000 0.864 81 T HN 0.189 nan 8.240 nan 0.000 0.419 82 I N 1.077 121.646 120.570 -0.002 0.000 3.164 82 I HA -0.088 4.082 4.170 0.000 0.000 0.278 82 I C 2.324 178.440 176.117 -0.002 0.000 1.320 82 I CA 0.813 62.112 61.300 -0.002 0.000 1.422 82 I CB -0.314 37.684 38.000 -0.002 0.000 1.066 82 I HN 0.191 nan 8.210 nan 0.000 0.503 83 E N 1.075 121.273 120.200 -0.002 0.000 2.038 83 E HA -0.105 4.245 4.350 0.000 0.000 0.190 83 E C 2.061 178.659 176.600 -0.003 0.000 0.967 83 E CA 0.862 57.260 56.400 -0.002 0.000 0.816 83 E CB -0.056 29.643 29.700 -0.002 0.000 0.784 83 E HN 0.323 nan 8.360 nan 0.000 0.456 84 Q N -0.161 119.638 119.800 -0.002 0.000 2.376 84 Q HA -0.139 4.201 4.340 0.000 0.000 0.211 84 Q C 1.280 177.278 176.000 -0.003 0.000 0.986 84 Q CA 0.815 56.616 55.803 -0.003 0.000 0.886 84 Q CB 0.045 28.782 28.738 -0.002 0.000 0.927 84 Q HN 0.259 nan 8.270 nan 0.000 0.457 85 L N -1.933 119.288 121.223 -0.003 0.000 2.611 85 L HA 0.140 4.480 4.340 0.000 0.000 0.187 85 L C 1.280 178.148 176.870 -0.004 0.000 1.334 85 L CA -0.379 54.459 54.840 -0.004 0.000 2.722 85 L CB -0.452 41.605 42.059 -0.003 0.000 2.570 85 L HN 0.179 nan 8.230 nan 0.000 1.073 86 M N -0.019 119.579 119.600 -0.004 0.000 7.319 86 M HA -0.335 4.145 4.480 0.000 0.000 0.282 86 M C 0.544 176.841 176.300 -0.005 0.000 0.480 86 M CA 2.608 57.906 55.300 -0.004 0.000 1.311 86 M CB -1.838 30.760 32.600 -0.004 0.000 0.421 86 M HN 0.381 nan 8.290 nan 0.000 0.418 87 T N 1.203 115.755 114.554 -0.005 0.000 3.516 87 T HA 0.614 4.964 4.350 0.000 0.000 0.245 87 T C 0.010 174.707 174.700 -0.006 0.000 1.077 87 T CA -0.182 61.915 62.100 -0.006 0.000 1.222 87 T CB -0.294 68.571 68.868 -0.005 0.000 1.045 87 T HN 0.406 nan 8.240 nan 0.000 0.585 88 L N 1.368 122.587 121.223 -0.006 0.000 3.209 88 L HA 0.387 4.727 4.340 0.000 0.000 0.279 88 L C -0.535 176.330 176.870 -0.007 0.000 1.301 88 L CA -0.486 54.350 54.840 -0.006 0.000 1.004 88 L CB 0.222 42.278 42.059 -0.005 0.000 1.402 88 L HN 0.203 nan 8.230 nan 0.000 0.577 89 D N -0.519 119.876 120.400 -0.008 0.000 2.312 89 D HA 0.460 5.100 4.640 0.000 0.000 0.248 89 D C 0.396 176.690 176.300 -0.010 0.000 1.086 89 D CA -0.366 53.628 54.000 -0.010 0.000 0.948 89 D CB 2.244 43.037 40.800 -0.011 0.000 1.162 89 D HN -0.127 nan 8.370 nan 0.000 0.446 90 L N -0.398 120.818 121.223 -0.012 0.000 2.692 90 L HA 0.238 4.578 4.340 0.000 0.000 0.175 90 L C -1.788 175.074 176.870 -0.014 0.000 1.112 90 L CA -0.184 54.649 54.840 -0.012 0.000 0.908 90 L CB -1.327 40.726 42.059 -0.011 0.000 1.672 90 L HN 0.426 nan 8.230 nan 0.000 0.500 91 P HA 0.022 nan 4.420 nan 0.000 0.269 91 P C -0.135 177.153 177.300 -0.020 0.000 1.205 91 P CA 0.515 63.604 63.100 -0.017 0.000 0.780 91 P CB 0.731 32.419 31.700 -0.020 0.000 0.858 92 T N -0.475 114.067 114.554 -0.018 0.000 3.015 92 T HA 0.132 4.482 4.350 0.000 0.000 0.250 92 T C 1.418 176.101 174.700 -0.028 0.000 1.057 92 T CA 0.741 62.829 62.100 -0.020 0.000 1.066 92 T CB -0.047 68.813 68.868 -0.013 0.000 0.959 92 T HN 0.645 nan 8.240 nan 0.000 0.488 93 G N 1.747 110.532 108.800 -0.025 0.000 3.639 93 G HA2 0.471 4.431 3.960 0.000 0.000 0.279 93 G HA3 0.471 4.431 3.960 0.000 0.000 0.279 93 G C -0.265 174.593 174.900 -0.070 0.000 1.312 93 G CA -0.108 44.972 45.100 -0.034 0.000 1.355 93 G HN 0.318 nan 8.290 nan 0.000 0.595 94 V N -0.899 118.969 119.914 -0.076 0.000 3.087 94 V HA 0.566 4.686 4.120 0.000 0.000 0.306 94 V C -0.898 175.145 176.094 -0.085 0.000 1.187 94 V CA -1.138 61.111 62.300 -0.084 0.000 0.999 94 V CB 2.533 34.328 31.823 -0.048 0.000 1.049 94 V HN 0.298 nan 8.190 nan 0.000 0.431 95 E N 2.091 122.238 120.200 -0.090 0.000 2.292 95 E HA 0.711 5.061 4.350 0.000 0.000 0.272 95 E C -1.898 174.672 176.600 -0.051 0.000 0.881 95 E CA -0.589 55.768 56.400 -0.072 0.000 0.754 95 E CB 2.303 31.948 29.700 -0.092 0.000 1.201 95 E HN 0.658 nan 8.360 nan 0.000 0.425 96 I N 2.221 122.770 120.570 -0.035 0.000 2.646 96 I HA 0.395 4.565 4.170 0.000 0.000 0.299 96 I C -0.431 175.675 176.117 -0.018 0.000 1.036 96 I CA -0.964 60.322 61.300 -0.024 0.000 1.074 96 I CB 2.001 39.990 38.000 -0.018 0.000 1.258 96 I HN 0.311 nan 8.210 nan 0.000 0.430 97 E N 5.701 125.894 120.200 -0.013 0.000 2.191 97 E HA 0.588 4.938 4.350 0.000 0.000 0.263 97 E C -1.060 175.536 176.600 -0.006 0.000 0.881 97 E CA -0.450 55.945 56.400 -0.009 0.000 0.757 97 E CB 2.775 32.471 29.700 -0.007 0.000 1.147 97 E HN 0.437 nan 8.360 nan 0.000 0.414 98 I N 1.618 122.185 120.570 -0.005 0.000 2.530 98 I HA 0.423 4.593 4.170 0.000 0.000 0.297 98 I C 0.260 176.376 176.117 -0.002 0.000 1.011 98 I CA -0.656 60.642 61.300 -0.004 0.000 1.107 98 I CB 1.714 39.711 38.000 -0.004 0.000 1.285 98 I HN 0.265 nan 8.210 nan 0.000 0.436 99 K N 4.519 124.918 120.400 -0.001 0.000 3.230 99 K HA 0.280 4.600 4.320 0.000 0.000 0.193 99 K C -0.105 176.495 176.600 -0.000 0.000 1.300 99 K CA 0.006 56.292 56.287 -0.001 0.000 0.750 99 K CB 0.430 32.930 32.500 -0.000 0.000 1.138 99 K HN 0.928 nan 8.250 nan 0.000 0.524 100 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