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 3ogy_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 3.002 123.572 120.570 -0.001 0.000 2.331 4 I HA 0.260 4.430 4.170 0.000 0.000 0.292 4 I C -0.242 175.875 176.117 -0.001 0.000 0.998 4 I CA -0.546 60.754 61.300 -0.001 0.000 1.267 4 I CB 1.368 39.367 38.000 -0.001 0.000 1.386 4 I HN 0.091 nan 8.210 nan 0.000 0.476 5 R N 6.570 127.070 120.500 -0.001 0.000 2.407 5 R HA 0.646 4.986 4.340 0.000 0.000 0.303 5 R C -1.105 175.194 176.300 -0.002 0.000 0.981 5 R CA -0.497 55.602 56.100 -0.001 0.000 0.905 5 R CB 1.113 31.413 30.300 -0.001 0.000 1.099 5 R HN 0.624 nan 8.270 nan 0.000 0.459 6 I N 0.750 121.320 120.570 -0.001 0.000 2.497 6 I HA 0.451 4.621 4.170 0.000 0.000 0.284 6 I C -0.825 175.290 176.117 -0.002 0.000 1.060 6 I CA -0.841 60.457 61.300 -0.002 0.000 1.071 6 I CB 1.840 39.839 38.000 -0.002 0.000 1.216 6 I HN 0.235 nan 8.210 nan 0.000 0.442 7 K N 5.468 125.865 120.400 -0.004 0.000 2.185 7 K HA 0.578 4.898 4.320 0.000 0.000 0.271 7 K C -0.981 175.616 176.600 -0.006 0.000 1.013 7 K CA -0.511 55.773 56.287 -0.004 0.000 0.943 7 K CB 1.798 34.293 32.500 -0.008 0.000 0.998 7 K HN 0.599 nan 8.250 nan 0.000 0.468 8 L N 3.717 124.938 121.223 -0.003 0.000 2.401 8 L HA 0.353 4.693 4.340 0.000 0.000 0.263 8 L C 0.149 177.017 176.870 -0.004 0.000 1.004 8 L CA -0.157 54.680 54.840 -0.004 0.000 0.881 8 L CB 1.258 43.319 42.059 0.005 0.000 1.219 8 L HN 0.395 nan 8.230 nan 0.000 0.441 9 R N 0.799 121.282 120.500 -0.028 0.000 2.700 9 R HA 0.961 5.301 4.340 0.000 0.000 0.253 9 R C 0.295 176.542 176.300 -0.088 0.000 1.091 9 R CA -0.553 55.517 56.100 -0.050 0.000 1.104 9 R CB 1.542 31.798 30.300 -0.074 0.000 1.202 9 R HN 0.639 nan 8.270 nan 0.000 0.532 10 G N -0.791 107.908 108.800 -0.169 0.000 2.403 10 G HA2 0.032 3.992 3.960 0.000 0.000 0.223 10 G HA3 0.032 3.992 3.960 0.000 0.000 0.223 10 G C -0.726 174.003 174.900 -0.285 0.000 1.287 10 G CA -0.683 44.261 45.100 -0.261 0.000 0.982 10 G HN 0.521 nan 8.290 nan 0.000 0.471 11 F N -0.459 119.551 119.950 0.099 0.000 2.212 11 F HA 0.343 4.870 4.527 -0.000 0.000 0.262 11 F C 0.590 176.512 175.800 0.204 0.000 0.906 11 F CA -0.035 58.050 58.000 0.141 0.000 1.127 11 F CB 0.822 39.876 39.000 0.091 0.000 1.178 11 F HN 0.307 nan 8.300 nan 0.000 0.779 12 D N 0.569 121.146 120.400 0.296 0.000 2.348 12 D HA 0.028 4.668 4.640 0.000 0.000 0.253 12 D C 0.859 177.173 176.300 0.023 0.000 1.161 12 D CA 0.223 54.300 54.000 0.129 0.000 0.876 12 D CB 0.521 41.349 40.800 0.047 0.000 1.160 12 D HN 0.338 nan 8.370 nan 0.000 0.459 13 H N 2.887 121.874 119.070 -0.139 0.000 2.548 13 H HA 0.119 4.675 4.556 0.000 0.000 0.265 13 H C 1.061 176.307 175.328 -0.137 0.000 0.969 13 H CA 0.342 56.222 56.048 -0.280 0.000 1.155 13 H CB 0.486 29.854 29.762 -0.657 0.000 1.394 13 H HN 0.315 nan 8.280 nan 0.000 0.570 14 K N 1.305 121.398 120.400 -0.512 0.000 2.166 14 K HA -0.051 4.269 4.320 0.000 0.000 0.201 14 K C 2.320 178.836 176.600 -0.139 0.000 1.052 14 K CA 1.254 57.338 56.287 -0.338 0.000 0.969 14 K CB 0.317 32.611 32.500 -0.344 0.000 0.761 14 K HN 0.355 nan 8.250 nan 0.000 0.459 15 T N -0.481 114.010 114.554 -0.104 0.000 2.894 15 T HA -0.046 4.304 4.350 0.000 0.000 0.258 15 T C 1.761 176.446 174.700 -0.025 0.000 1.043 15 T CA 0.265 62.336 62.100 -0.048 0.000 1.141 15 T CB -0.249 68.602 68.868 -0.029 0.000 0.873 15 T HN 0.105 nan 8.240 nan 0.000 0.449 16 L N 1.314 122.529 121.223 -0.013 0.000 2.549 16 L HA 0.026 4.366 4.340 0.000 0.000 0.230 16 L C 1.419 178.296 176.870 0.011 0.000 1.162 16 L CA 1.921 56.767 54.840 0.010 0.000 0.834 16 L CB -0.923 41.161 42.059 0.041 0.000 0.947 16 L HN 0.365 nan 8.230 nan 0.000 0.452 17 D N -0.823 119.576 120.400 -0.001 0.000 2.338 17 D HA 0.049 4.689 4.640 0.000 0.000 0.224 17 D C 2.207 178.508 176.300 0.002 0.000 0.967 17 D CA 1.013 55.019 54.000 0.010 0.000 0.896 17 D CB 0.444 41.258 40.800 0.024 0.000 1.028 17 D HN 0.262 nan 8.370 nan 0.000 0.493 18 A N 0.211 123.025 122.820 -0.010 0.000 1.898 18 A HA -0.102 4.218 4.320 0.000 0.000 0.216 18 A C 2.128 179.709 177.584 -0.006 0.000 1.181 18 A CA 1.974 54.005 52.037 -0.009 0.000 0.620 18 A CB -0.700 18.290 19.000 -0.016 0.000 0.819 18 A HN 0.331 nan 8.150 nan 0.000 0.442 19 S N -0.983 114.713 115.700 -0.006 0.000 2.603 19 S HA 0.420 4.890 4.470 0.000 0.000 0.220 19 S C 1.315 175.914 174.600 -0.001 0.000 0.967 19 S CA 0.639 58.836 58.200 -0.004 0.000 0.920 19 S CB 0.072 63.269 63.200 -0.006 0.000 0.773 19 S HN 0.801 nan 8.310 nan 0.000 0.529 20 A N 0.429 123.251 122.820 0.002 0.000 2.390 20 A HA 0.357 4.677 4.320 0.000 0.000 0.232 20 A C 1.850 179.437 177.584 0.005 0.000 1.233 20 A CA -0.078 51.962 52.037 0.005 0.000 0.907 20 A CB -0.058 18.948 19.000 0.010 0.000 0.967 20 A HN 0.471 nan 8.150 nan 0.000 0.512 21 Q N -0.516 119.286 119.800 0.004 0.000 2.350 21 Q HA 0.060 4.400 4.340 0.000 0.000 0.225 21 Q C 1.724 177.725 176.000 0.001 0.000 0.878 21 Q CA 0.184 55.989 55.803 0.003 0.000 0.935 21 Q CB 0.136 28.877 28.738 0.004 0.000 1.099 21 Q HN 0.391 nan 8.270 nan 0.000 0.527 22 K N 1.382 121.782 120.400 0.000 0.000 2.025 22 K HA -0.048 4.272 4.320 0.000 0.000 0.207 22 K C 1.266 177.865 176.600 -0.000 0.000 1.049 22 K CA 0.855 57.142 56.287 -0.001 0.000 0.933 22 K CB -0.208 32.291 32.500 -0.002 0.000 0.714 22 K HN 0.298 nan 8.250 nan 0.000 0.438 23 I N 1.680 122.250 120.570 -0.000 0.000 3.539 23 I HA -0.056 4.114 4.170 0.000 0.000 0.297 23 I C 0.906 177.024 176.117 0.001 0.000 1.284 23 I CA -0.067 61.233 61.300 -0.000 0.000 1.355 23 I CB 0.026 38.026 38.000 -0.000 0.000 1.144 23 I HN -0.192 nan 8.210 nan 0.000 0.495 24 V N 0.153 120.068 119.914 0.001 0.000 3.332 24 V HA 0.047 4.167 4.120 0.000 0.000 0.263 24 V C 1.671 177.765 176.094 0.001 0.000 1.562 24 V CA 0.439 62.740 62.300 0.002 0.000 1.040 24 V CB 0.630 32.454 31.823 0.003 0.000 0.857 24 V HN 0.398 nan 8.190 nan 0.000 0.428 25 E N 0.880 121.081 120.200 0.001 0.000 2.413 25 E HA 0.292 4.642 4.350 0.000 0.000 0.203 25 E C 1.724 178.324 176.600 0.000 0.000 0.957 25 E CA 0.773 57.174 56.400 0.001 0.000 0.950 25 E CB 0.404 30.104 29.700 0.000 0.000 0.957 25 E HN 0.454 nan 8.360 nan 0.000 0.497 26 A N 0.725 123.545 122.820 -0.000 0.000 2.308 26 A HA 0.448 4.768 4.320 0.000 0.000 0.217 26 A C 1.834 179.418 177.584 -0.000 0.000 1.216 26 A CA 0.617 52.653 52.037 -0.000 0.000 0.864 26 A CB 0.113 19.113 19.000 -0.001 0.000 0.902 26 A HN 0.208 nan 8.150 nan 0.000 0.499 27 A N -0.282 122.538 122.820 -0.000 0.000 2.108 27 A HA 0.193 4.513 4.320 0.000 0.000 0.206 27 A C 1.983 179.567 177.584 0.000 0.000 1.212 27 A CA 0.252 52.289 52.037 -0.000 0.000 0.843 27 A CB -0.062 18.938 19.000 0.000 0.000 0.902 27 A HN 0.391 nan 8.150 nan 0.000 0.477 28 R N -0.274 120.227 120.500 0.000 0.000 2.153 28 R HA 0.047 4.387 4.340 0.000 0.000 0.218 28 R C 2.135 178.435 176.300 0.000 0.000 1.072 28 R CA 1.021 57.122 56.100 0.000 0.000 0.990 28 R CB -0.133 30.167 30.300 0.001 0.000 0.889 28 R HN 0.433 nan 8.270 nan 0.000 0.452 29 R N 1.326 121.826 120.500 0.000 0.000 2.299 29 R HA -0.007 4.333 4.340 0.000 0.000 0.197 29 R C 0.699 176.999 176.300 -0.000 0.000 0.971 29 R CA 1.173 57.273 56.100 -0.000 0.000 1.030 29 R CB 0.294 30.593 30.300 -0.000 0.000 0.932 29 R HN 0.131 nan 8.270 nan 0.000 0.477 30 S N -1.704 113.996 115.700 -0.000 0.000 2.602 30 S HA 0.412 4.882 4.470 0.000 0.000 0.240 30 S C 0.663 175.262 174.600 -0.000 0.000 0.992 30 S CA -0.114 58.086 58.200 -0.000 0.000 0.971 30 S CB 1.174 64.373 63.200 -0.001 0.000 0.855 30 S HN 0.530 nan 8.310 nan 0.000 0.481 31 G N 1.672 110.472 108.800 -0.000 0.000 2.460 31 G HA2 0.236 4.196 3.960 0.000 0.000 0.208 31 G HA3 0.236 4.196 3.960 0.000 0.000 0.208 31 G C 0.141 175.041 174.900 0.000 0.000 1.185 31 G CA -0.223 44.877 45.100 -0.000 0.000 1.262 31 G HN 1.270 nan 8.290 nan 0.000 0.522 32 A N 0.687 123.507 122.820 0.000 0.000 2.547 32 A HA 0.486 4.806 4.320 0.000 0.000 0.233 32 A C 0.800 178.384 177.584 0.000 0.000 1.067 32 A CA 1.346 53.383 52.037 0.000 0.000 0.763 32 A CB -0.198 18.802 19.000 0.000 0.000 1.007 32 A HN 0.768 nan 8.150 nan 0.000 0.506 33 Q N -0.931 118.869 119.800 0.001 0.000 2.492 33 Q HA 0.455 4.795 4.340 0.000 0.000 0.238 33 Q C -0.946 175.054 176.000 0.001 0.000 1.045 33 Q CA -0.010 55.794 55.803 0.001 0.000 0.934 33 Q CB 0.884 29.623 28.738 0.001 0.000 1.276 33 Q HN 0.482 nan 8.270 nan 0.000 0.521 34 V N 1.527 121.441 119.914 0.001 0.000 2.532 34 V HA 0.090 4.210 4.120 0.000 0.000 0.294 34 V C -0.478 175.617 176.094 0.002 0.000 1.036 34 V CA -0.864 61.437 62.300 0.001 0.000 0.876 34 V CB 1.590 33.414 31.823 0.001 0.000 1.012 34 V HN 0.897 nan 8.190 nan 0.000 0.432 35 S N 3.684 119.386 115.700 0.002 0.000 2.714 35 S HA 0.215 4.685 4.470 0.000 0.000 0.318 35 S C 0.988 175.591 174.600 0.004 0.000 1.219 35 S CA 0.183 58.384 58.200 0.003 0.000 1.175 35 S CB 0.236 63.438 63.200 0.003 0.000 0.961 35 S HN 1.398 nan 8.310 nan 0.000 0.518 36 G N 3.999 112.802 108.800 0.004 0.000 2.945 36 G HA2 0.216 4.176 3.960 0.000 0.000 0.248 36 G HA3 0.216 4.176 3.960 0.000 0.000 0.248 36 G C -2.556 172.348 174.900 0.006 0.000 1.250 36 G CA -1.155 43.948 45.100 0.005 0.000 0.886 36 G HN 0.636 nan 8.290 nan 0.000 0.609 37 P HA 0.113 nan 4.420 nan 0.000 0.259 37 P C 0.122 177.429 177.300 0.012 0.000 1.211 37 P CA 0.385 63.490 63.100 0.010 0.000 0.810 37 P CB -0.030 31.676 31.700 0.011 0.000 0.815 38 I N 2.786 123.364 120.570 0.012 0.000 2.359 38 I HA 0.610 4.780 4.170 0.000 0.000 0.294 38 I C -2.534 173.594 176.117 0.018 0.000 0.987 38 I CA -3.095 58.213 61.300 0.013 0.000 1.225 38 I CB 2.182 40.188 38.000 0.010 0.000 1.366 38 I HN 0.087 nan 8.210 nan 0.000 0.466 39 P HA 0.339 nan 4.420 nan 0.000 0.294 39 P C -0.748 176.567 177.300 0.026 0.000 1.389 39 P CA -0.417 62.700 63.100 0.029 0.000 0.875 39 P CB 1.127 32.844 31.700 0.027 0.000 1.018 40 L N 3.272 124.511 121.223 0.027 0.000 2.399 40 L HA 0.756 5.096 4.340 0.000 0.000 0.265 40 L C -2.097 174.786 176.870 0.021 0.000 1.089 40 L CA -2.742 52.109 54.840 0.019 0.000 0.802 40 L CB -0.341 41.726 42.059 0.014 0.000 1.180 40 L HN 0.111 nan 8.230 nan 0.000 0.454 41 P HA -0.001 nan 4.420 nan 0.000 0.263 41 P C -0.509 176.785 177.300 -0.010 0.000 1.175 41 P CA 0.118 63.218 63.100 -0.001 0.000 0.761 41 P CB 0.246 31.941 31.700 -0.008 0.000 0.794 42 T N 4.438 118.974 114.554 -0.028 0.000 2.832 42 T HA 0.213 4.563 4.350 0.000 0.000 0.296 42 T C 0.631 175.273 174.700 -0.097 0.000 0.968 42 T CA -0.539 61.507 62.100 -0.090 0.000 1.107 42 T CB 0.389 69.145 68.868 -0.187 0.000 0.916 42 T HN 0.194 nan 8.240 nan 0.000 0.517 43 R N 3.152 123.598 120.500 -0.090 0.000 2.235 43 R HA 0.342 4.682 4.340 0.000 0.000 0.338 43 R C -0.357 175.896 176.300 -0.079 0.000 1.087 43 R CA -0.265 55.798 56.100 -0.062 0.000 0.948 43 R CB 0.311 30.596 30.300 -0.025 0.000 1.099 43 R HN 0.410 nan 8.270 nan 0.000 0.483 44 V N 3.323 123.178 119.914 -0.099 0.000 2.953 44 V HA 0.358 4.478 4.120 0.000 0.000 0.304 44 V C 1.079 177.089 176.094 -0.139 0.000 1.073 44 V CA -0.544 61.678 62.300 -0.130 0.000 1.064 44 V CB 1.157 32.895 31.823 -0.141 0.000 1.047 44 V HN 0.533 nan 8.190 nan 0.000 0.478 45 R N 1.984 122.351 120.500 -0.222 0.000 2.754 45 R HA 0.302 4.642 4.340 0.000 0.000 0.255 45 R C -0.678 175.207 176.300 -0.691 0.000 1.723 45 R CA -0.370 55.550 56.100 -0.300 0.000 1.596 45 R CB 0.815 31.015 30.300 -0.167 0.000 1.424 45 R HN 0.672 nan 8.270 nan 0.000 0.662 46 R N 1.575 121.743 120.500 -0.553 0.000 2.234 46 R HA 0.336 4.676 4.340 0.000 0.000 0.324 46 R C -0.494 175.490 176.300 -0.527 0.000 1.054 46 R CA -0.047 55.658 56.100 -0.658 0.000 0.912 46 R CB 0.495 30.529 30.300 -0.443 0.000 1.030 46 R HN 0.028 nan 8.270 nan 0.000 0.455 47 F N -0.591 119.357 119.950 -0.004 0.000 2.520 47 F HA 0.476 5.003 4.527 -0.000 0.000 0.322 47 F C -0.003 175.837 175.800 0.067 0.000 1.103 47 F CA -1.349 56.675 58.000 0.040 0.000 0.926 47 F CB 1.356 40.399 39.000 0.072 0.000 1.154 47 F HN 0.135 nan 8.300 nan 0.000 0.453 48 T N 2.867 117.584 114.554 0.273 0.000 2.771 48 T HA 0.633 4.983 4.350 0.000 0.000 0.281 48 T C -0.731 174.044 174.700 0.126 0.000 0.982 48 T CA -0.542 61.680 62.100 0.203 0.000 0.978 48 T CB 1.523 70.503 68.868 0.187 0.000 0.930 48 T HN 0.518 nan 8.240 nan 0.000 0.447 49 V N 5.005 124.960 119.914 0.068 0.000 2.588 49 V HA 0.379 4.499 4.120 0.000 0.000 0.304 49 V C -0.177 175.925 176.094 0.014 0.000 1.042 49 V CA -1.116 61.220 62.300 0.060 0.000 0.877 49 V CB 1.782 33.675 31.823 0.116 0.000 0.996 49 V HN 0.749 nan 8.190 nan 0.000 0.425 50 I N 5.047 125.632 120.570 0.024 0.000 2.664 50 I HA 0.159 4.329 4.170 0.000 0.000 0.284 50 I C 1.796 177.937 176.117 0.041 0.000 1.154 50 I CA 0.539 61.851 61.300 0.020 0.000 1.402 50 I CB -0.456 37.562 38.000 0.029 0.000 1.395 50 I HN 0.724 nan 8.210 nan 0.000 0.545 51 R N 4.366 124.880 120.500 0.024 0.000 2.113 51 R HA -0.129 4.211 4.340 0.000 0.000 0.244 51 R C 1.225 177.570 176.300 0.076 0.000 1.142 51 R CA 1.349 57.471 56.100 0.038 0.000 0.953 51 R CB -0.319 29.983 30.300 0.004 0.000 0.860 51 R HN 0.825 nan 8.270 nan 0.000 0.438 52 G N 1.681 110.550 108.800 0.115 0.000 2.365 52 G HA2 0.075 4.035 3.960 0.000 0.000 0.249 52 G HA3 0.075 4.035 3.960 0.000 0.000 0.249 52 G C -1.581 173.436 174.900 0.194 0.000 1.288 52 G CA -0.982 44.251 45.100 0.221 0.000 0.887 52 G HN 0.164 nan 8.290 nan 0.000 0.524 53 P HA -0.025 nan 4.420 nan 0.000 0.233 53 P C 0.573 178.011 177.300 0.230 0.000 1.167 53 P CA 0.562 63.762 63.100 0.167 0.000 0.770 53 P CB 0.313 32.096 31.700 0.139 0.000 0.837 54 F N 0.965 120.948 119.950 0.054 0.000 2.171 54 F HA 0.426 4.953 4.527 0.000 0.000 0.220 54 F C -0.071 175.675 175.800 -0.090 0.000 1.118 54 F CA 0.083 58.071 58.000 -0.020 0.000 1.229 54 F CB 0.279 39.259 39.000 -0.033 0.000 1.616 54 F HN -0.437 nan 8.300 nan 0.000 0.477 55 K N 1.004 121.123 120.400 -0.468 0.000 2.814 55 K HA 0.249 4.569 4.320 0.000 0.000 0.205 55 K C -1.714 174.522 176.600 -0.606 0.000 1.093 55 K CA -0.215 55.708 56.287 -0.606 0.000 1.035 55 K CB 0.556 32.543 32.500 -0.856 0.000 1.220 55 K HN 0.326 nan 8.250 nan 0.000 0.576 56 H N 1.817 120.866 119.070 -0.035 0.000 2.490 56 H HA 0.122 4.678 4.556 0.000 0.000 0.230 56 H C 0.322 175.636 175.328 -0.023 0.000 1.417 56 H CA -0.594 55.449 56.048 -0.008 0.000 1.449 56 H CB 0.911 30.688 29.762 0.025 0.000 1.649 56 H HN 0.165 nan 8.280 nan 0.000 0.519 57 K N 0.557 120.978 120.400 0.035 0.000 2.360 57 K HA -0.065 4.255 4.320 0.000 0.000 0.201 57 K C 0.265 176.873 176.600 0.013 0.000 1.046 57 K CA 0.768 57.059 56.287 0.008 0.000 0.945 57 K CB 0.380 32.869 32.500 -0.018 0.000 0.750 57 K HN 0.551 nan 8.250 nan 0.000 0.464 58 D N -0.117 120.302 120.400 0.032 0.000 2.399 58 D HA -0.042 4.598 4.640 0.000 0.000 0.288 58 D C -0.036 176.257 176.300 -0.012 0.000 1.197 58 D CA 0.057 54.061 54.000 0.007 0.000 1.081 58 D CB -0.253 40.554 40.800 0.012 0.000 1.139 58 D HN -0.007 nan 8.370 nan 0.000 0.554 59 S N 0.618 116.300 115.700 -0.029 0.000 3.502 59 S HA -0.209 4.261 4.470 0.000 0.000 0.324 59 S C 0.522 175.084 174.600 -0.064 0.000 0.612 59 S CA 0.305 58.472 58.200 -0.055 0.000 1.910 59 S CB -1.072 62.097 63.200 -0.051 0.000 1.166 59 S HN 0.417 nan 8.310 nan 0.000 0.543 60 R N 1.344 121.789 120.500 -0.090 0.000 2.603 60 R HA 0.654 4.994 4.340 0.000 0.000 0.231 60 R C -0.161 176.033 176.300 -0.176 0.000 1.263 60 R CA -1.108 54.933 56.100 -0.099 0.000 1.102 60 R CB 0.644 30.894 30.300 -0.082 0.000 1.527 60 R HN 0.576 nan 8.270 nan 0.000 0.554 61 E N 0.300 120.379 120.200 -0.201 0.000 2.275 61 E HA 0.233 4.583 4.350 0.000 0.000 0.270 61 E C -1.599 174.727 176.600 -0.457 0.000 0.882 61 E CA -0.782 55.421 56.400 -0.329 0.000 0.758 61 E CB 1.543 31.090 29.700 -0.254 0.000 1.195 61 E HN 0.818 nan 8.360 nan 0.000 0.419 62 H N 2.115 120.852 119.070 -0.555 0.000 2.768 62 H HA 0.583 5.139 4.556 -0.000 0.000 0.371 62 H C -1.253 173.690 175.328 -0.641 0.000 1.151 62 H CA -1.010 54.694 56.048 -0.573 0.000 1.165 62 H CB 1.111 30.755 29.762 -0.198 0.000 1.722 62 H HN 0.199 nan 8.280 nan 0.000 0.543 63 F N 0.048 120.146 119.950 0.245 0.000 2.639 63 F HA 0.376 4.903 4.527 0.000 0.000 0.339 63 F C 0.276 176.020 175.800 -0.094 0.000 1.071 63 F CA -1.096 56.975 58.000 0.119 0.000 0.994 63 F CB 1.636 40.751 39.000 0.191 0.000 1.341 63 F HN 0.748 nan 8.300 nan 0.000 0.498 64 E N 0.082 120.322 120.200 0.067 0.000 2.316 64 E HA 0.748 5.098 4.350 0.000 0.000 0.258 64 E C -1.883 174.633 176.600 -0.140 0.000 0.952 64 E CA -1.101 55.187 56.400 -0.188 0.000 0.818 64 E CB 2.529 32.132 29.700 -0.162 0.000 1.260 64 E HN 0.496 nan 8.360 nan 0.000 0.416 65 L N 1.035 122.123 121.223 -0.226 0.000 2.529 65 L HA 0.358 4.698 4.340 0.000 0.000 0.258 65 L C -1.214 175.567 176.870 -0.149 0.000 1.032 65 L CA -0.239 54.484 54.840 -0.196 0.000 0.899 65 L CB 1.200 43.178 42.059 -0.135 0.000 1.174 65 L HN 0.529 nan 8.230 nan 0.000 0.458 66 R N 2.752 123.185 120.500 -0.112 0.000 2.248 66 R HA 0.353 4.693 4.340 0.000 0.000 0.337 66 R C -0.437 175.852 176.300 -0.018 0.000 1.106 66 R CA -0.255 55.768 56.100 -0.129 0.000 0.959 66 R CB 0.481 30.698 30.300 -0.139 0.000 1.075 66 R HN 0.492 nan 8.270 nan 0.000 0.480 67 T N 3.944 118.509 114.554 0.019 0.000 2.863 67 T HA 0.104 4.454 4.350 0.000 0.000 0.299 67 T C -0.367 174.303 174.700 -0.049 0.000 0.973 67 T CA -0.392 61.793 62.100 0.142 0.000 0.994 67 T CB -0.180 68.775 68.868 0.145 0.000 0.961 67 T HN 0.400 nan 8.240 nan 0.000 0.552 68 H N 3.018 122.164 119.070 0.126 0.000 2.934 68 H HA 0.233 4.789 4.556 0.000 0.000 0.273 68 H C 0.812 176.166 175.328 0.044 0.000 1.121 68 H CA -0.358 55.736 56.048 0.078 0.000 1.451 68 H CB 0.200 30.023 29.762 0.101 0.000 1.469 68 H HN 0.372 nan 8.280 nan 0.000 0.476 69 N N 3.019 121.781 118.700 0.103 0.000 2.503 69 N HA 0.268 5.008 4.740 0.000 0.000 0.267 69 N C -0.143 175.409 175.510 0.070 0.000 1.214 69 N CA -0.030 53.058 53.050 0.062 0.000 0.959 69 N CB 1.239 39.744 38.487 0.029 0.000 1.142 69 N HN 0.569 nan 8.380 nan 0.000 0.455 70 R N 1.381 121.908 120.500 0.045 0.000 2.542 70 R HA 0.277 4.617 4.340 0.000 0.000 0.284 70 R C -1.771 174.542 176.300 0.021 0.000 1.167 70 R CA -0.592 55.530 56.100 0.037 0.000 1.000 70 R CB 0.698 31.023 30.300 0.043 0.000 1.229 70 R HN 0.332 nan 8.270 nan 0.000 0.416 71 L N 4.212 125.445 121.223 0.017 0.000 2.344 71 L HA 0.705 5.045 4.340 0.000 0.000 0.272 71 L C -1.175 175.700 176.870 0.009 0.000 1.035 71 L CA -0.571 54.275 54.840 0.010 0.000 0.807 71 L CB 2.192 44.255 42.059 0.008 0.000 1.237 71 L HN 0.418 nan 8.230 nan 0.000 0.442 72 V N 2.748 122.665 119.914 0.006 0.000 2.711 72 V HA 0.455 4.575 4.120 0.000 0.000 0.304 72 V C -1.479 174.617 176.094 0.003 0.000 1.097 72 V CA -0.869 61.434 62.300 0.005 0.000 0.906 72 V CB 2.087 33.913 31.823 0.004 0.000 1.015 72 V HN 0.628 nan 8.190 nan 0.000 0.427 73 D N 4.400 124.801 120.400 0.003 0.000 2.375 73 D HA 0.522 5.162 4.640 0.000 0.000 0.247 73 D C -0.390 175.911 176.300 0.001 0.000 1.061 73 D CA -0.230 53.771 54.000 0.002 0.000 0.834 73 D CB 2.208 43.010 40.800 0.002 0.000 1.247 73 D HN 0.539 nan 8.370 nan 0.000 0.489 74 I N 1.426 121.996 120.570 0.001 0.000 2.353 74 I HA 0.313 4.483 4.170 0.000 0.000 0.293 74 I C 1.428 177.545 176.117 0.000 0.000 0.992 74 I CA -0.628 60.672 61.300 0.001 0.000 1.268 74 I CB 1.268 39.268 38.000 0.000 0.000 1.387 74 I HN 0.418 nan 8.210 nan 0.000 0.478 75 I N 2.676 123.246 120.570 0.000 0.000 2.406 75 I HA 0.121 4.291 4.170 0.000 0.000 0.249 75 I C 0.330 176.447 176.117 0.000 0.000 1.122 75 I CA 0.861 62.161 61.300 0.000 0.000 1.431 75 I CB -0.118 37.882 38.000 0.001 0.000 1.087 75 I HN 0.702 nan 8.210 nan 0.000 0.424 76 N N 1.794 120.494 118.700 0.000 0.000 2.352 76 N HA 0.403 5.143 4.740 0.000 0.000 0.291 76 N C -2.727 172.783 175.510 -0.000 0.000 1.040 76 N CA -2.166 50.885 53.050 -0.000 0.000 0.864 76 N CB 2.036 40.523 38.487 -0.000 0.000 1.440 76 N HN -0.070 nan 8.380 nan 0.000 0.483 77 P HA 0.117 nan 4.420 nan 0.000 0.237 77 P C -0.868 176.432 177.300 -0.001 0.000 1.788 77 P CA -0.164 62.935 63.100 -0.001 0.000 1.061 77 P CB -0.297 31.402 31.700 -0.001 0.000 1.967 78 N N 2.235 120.934 118.700 -0.001 0.000 2.326 78 N HA 0.069 4.809 4.740 0.000 0.000 0.239 78 N C 1.285 176.794 175.510 -0.001 0.000 1.301 78 N CA -0.236 52.814 53.050 -0.001 0.000 0.909 78 N CB 0.888 39.374 38.487 -0.000 0.000 1.156 78 N HN 0.172 nan 8.380 nan 0.000 0.462 79 R N 0.811 121.311 120.500 -0.001 0.000 2.310 79 R HA 0.020 4.360 4.340 0.000 0.000 0.202 79 R C 1.412 177.712 176.300 -0.001 0.000 0.933 79 R CA 0.288 56.387 56.100 -0.001 0.000 1.054 79 R CB -0.175 30.125 30.300 -0.001 0.000 0.985 79 R HN 0.534 nan 8.270 nan 0.000 0.489 80 K N 0.902 121.301 120.400 -0.001 0.000 1.991 80 K HA -0.069 4.251 4.320 0.000 0.000 0.208 80 K C 1.945 178.545 176.600 -0.001 0.000 1.038 80 K CA 2.252 58.538 56.287 -0.001 0.000 0.943 80 K CB -0.816 31.684 32.500 -0.001 0.000 0.736 80 K HN 0.072 nan 8.250 nan 0.000 0.440 81 T N 0.094 114.647 114.554 -0.001 0.000 2.778 81 T HA -0.140 4.210 4.350 0.000 0.000 0.269 81 T C 1.793 176.493 174.700 -0.001 0.000 1.050 81 T CA 1.400 63.499 62.100 -0.001 0.000 1.137 81 T CB -0.446 68.421 68.868 -0.001 0.000 0.860 81 T HN 0.156 nan 8.240 nan 0.000 0.468 82 I N 1.654 122.223 120.570 -0.001 0.000 2.700 82 I HA -0.024 4.146 4.170 0.000 0.000 0.261 82 I C 2.336 178.452 176.117 -0.002 0.000 1.219 82 I CA 1.274 62.574 61.300 -0.001 0.000 1.463 82 I CB -1.123 36.876 38.000 -0.001 0.000 1.092 82 I HN 0.590 nan 8.210 nan 0.000 0.452 83 E N -0.015 120.184 120.200 -0.001 0.000 2.307 83 E HA -0.123 4.227 4.350 0.000 0.000 0.195 83 E C 1.948 178.547 176.600 -0.002 0.000 0.975 83 E CA 0.125 56.525 56.400 -0.001 0.000 0.878 83 E CB 0.346 30.046 29.700 -0.001 0.000 0.845 83 E HN 0.305 nan 8.360 nan 0.000 0.488 84 Q N 0.251 120.051 119.800 -0.002 0.000 2.079 84 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 84 Q C 2.012 178.011 176.000 -0.002 0.000 0.974 84 Q CA 1.310 57.112 55.803 -0.002 0.000 0.840 84 Q CB 0.127 28.864 28.738 -0.001 0.000 0.898 84 Q HN 0.318 nan 8.270 nan 0.000 0.430 85 L N -1.521 119.701 121.223 -0.002 0.000 2.221 85 L HA 0.119 4.459 4.340 0.000 0.000 0.202 85 L C 2.095 178.963 176.870 -0.003 0.000 1.074 85 L CA 0.363 55.202 54.840 -0.002 0.000 0.795 85 L CB -0.320 41.738 42.059 -0.002 0.000 0.960 85 L HN 0.226 nan 8.230 nan 0.000 0.458 86 M N 0.526 120.124 119.600 -0.003 0.000 2.446 86 M HA -0.131 4.349 4.480 0.000 0.000 0.263 86 M C 1.820 178.118 176.300 -0.003 0.000 1.066 86 M CA 1.851 57.150 55.300 -0.003 0.000 1.087 86 M CB -0.342 32.256 32.600 -0.003 0.000 1.406 86 M HN 0.410 nan 8.290 nan 0.000 0.459 87 T N -3.972 110.580 114.554 -0.003 0.000 2.958 87 T HA 0.152 4.502 4.350 0.000 0.000 0.256 87 T C 0.701 175.399 174.700 -0.003 0.000 0.983 87 T CA -0.273 61.826 62.100 -0.003 0.000 0.924 87 T CB -0.185 68.682 68.868 -0.002 0.000 1.136 87 T HN 0.204 nan 8.240 nan 0.000 0.506 88 L N 3.551 124.772 121.223 -0.003 0.000 2.939 88 L HA 0.369 4.709 4.340 0.000 0.000 0.239 88 L C -0.849 176.018 176.870 -0.004 0.000 1.325 88 L CA -0.387 54.452 54.840 -0.003 0.000 1.170 88 L CB -1.019 41.038 42.059 -0.003 0.000 1.538 88 L HN 0.124 nan 8.230 nan 0.000 0.452 89 D N 1.720 122.118 120.400 -0.004 0.000 2.348 89 D HA 0.069 4.709 4.640 0.000 0.000 0.259 89 D C -0.030 176.267 176.300 -0.005 0.000 1.296 89 D CA 0.220 54.217 54.000 -0.005 0.000 0.931 89 D CB 1.225 42.022 40.800 -0.005 0.000 1.067 89 D HN 0.115 nan 8.370 nan 0.000 0.503 90 L N 5.225 126.445 121.223 -0.005 0.000 2.678 90 L HA 0.264 4.604 4.340 0.000 0.000 0.250 90 L C -2.393 174.474 176.870 -0.006 0.000 1.455 90 L CA -1.432 53.405 54.840 -0.005 0.000 0.823 90 L CB 0.910 42.967 42.059 -0.005 0.000 1.107 90 L HN 0.099 nan 8.230 nan 0.000 0.514 91 P HA 0.318 nan 4.420 nan 0.000 0.300 91 P C 0.400 177.695 177.300 -0.007 0.000 1.356 91 P CA -0.296 62.799 63.100 -0.009 0.000 0.823 91 P CB 1.760 33.452 31.700 -0.013 0.000 0.934 92 T N 1.267 115.818 114.554 -0.005 0.000 2.937 92 T HA 0.125 4.475 4.350 0.000 0.000 0.260 92 T C 1.079 175.782 174.700 0.004 0.000 1.051 92 T CA 1.499 63.598 62.100 -0.001 0.000 1.141 92 T CB -0.388 68.480 68.868 -0.000 0.000 0.879 92 T HN 0.534 nan 8.240 nan 0.000 0.459 93 G N 0.944 109.746 108.800 0.004 0.000 5.252 93 G HA2 0.517 4.477 3.960 0.000 0.000 0.214 93 G HA3 0.517 4.477 3.960 0.000 0.000 0.214 93 G C -0.786 174.105 174.900 -0.015 0.000 0.817 93 G CA -0.253 44.853 45.100 0.009 0.000 0.715 93 G HN 0.395 nan 8.290 nan 0.000 0.480 94 V N -0.395 119.502 119.914 -0.028 0.000 3.074 94 V HA 0.786 4.906 4.120 0.000 0.000 0.314 94 V C -0.737 175.326 176.094 -0.053 0.000 1.117 94 V CA -0.950 61.325 62.300 -0.043 0.000 1.014 94 V CB 2.352 34.162 31.823 -0.022 0.000 1.057 94 V HN 0.264 nan 8.190 nan 0.000 0.438 95 E N 1.841 122.004 120.200 -0.062 0.000 2.336 95 E HA 0.772 5.122 4.350 0.000 0.000 0.267 95 E C -1.539 175.038 176.600 -0.037 0.000 0.906 95 E CA -0.566 55.801 56.400 -0.055 0.000 0.781 95 E CB 1.814 31.466 29.700 -0.079 0.000 1.261 95 E HN 0.612 nan 8.360 nan 0.000 0.436 96 I N 0.542 121.095 120.570 -0.028 0.000 2.627 96 I HA 0.506 4.676 4.170 0.000 0.000 0.288 96 I C -0.739 175.368 176.117 -0.017 0.000 1.202 96 I CA -0.862 60.426 61.300 -0.019 0.000 1.050 96 I CB 1.367 39.359 38.000 -0.014 0.000 1.264 96 I HN 0.371 nan 8.210 nan 0.000 0.429 97 E N 5.072 125.263 120.200 -0.014 0.000 2.250 97 E HA 0.748 5.098 4.350 0.000 0.000 0.265 97 E C -0.925 175.671 176.600 -0.008 0.000 1.033 97 E CA -0.777 55.616 56.400 -0.012 0.000 0.888 97 E CB 2.878 32.572 29.700 -0.011 0.000 1.151 97 E HN 0.586 nan 8.360 nan 0.000 0.412 98 I N 1.410 121.976 120.570 -0.007 0.000 2.534 98 I HA 0.258 4.428 4.170 0.000 0.000 0.286 98 I C -0.051 176.064 176.117 -0.004 0.000 1.094 98 I CA -0.492 60.805 61.300 -0.005 0.000 1.055 98 I CB 1.336 39.334 38.000 -0.005 0.000 1.225 98 I HN 0.066 nan 8.210 nan 0.000 0.435 99 K N 2.699 123.097 120.400 -0.003 0.000 2.197 99 K HA 0.900 5.220 4.320 0.000 0.000 0.247 99 K C -0.839 175.760 176.600 -0.002 0.000 1.077 99 K CA -0.792 55.493 56.287 -0.003 0.000 0.882 99 K CB 2.262 34.760 32.500 -0.003 0.000 1.396 99 K HN 0.643 nan 8.250 nan 0.000 0.482 100 T N -2.659 111.894 114.554 -0.002 0.000 3.105 100 T HA 0.776 5.126 4.350 0.000 0.000 0.321 100 T C -0.337 174.363 174.700 -0.001 0.000 1.135 100 T CA -0.682 61.417 62.100 -0.001 0.000 1.053 100 T CB 0.740 69.608 68.868 -0.001 0.000 1.133 100 T HN 0.672 nan 8.240 nan 0.000 0.463 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556