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 2ef8_1_A DATA FIRST_RESID 5 DATA SEQUENCE PTIHDHRYRX LVQLLTKLRK EASLSQSELA IFLGLSQSDI SKIESFERRL DATA SEQUENCE DALELFELLE VVASRLGLPM DILLKDTYES ISKS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.279 177.300 -0.034 0.000 1.155 5 P CA 0.000 63.105 63.100 0.008 0.000 0.800 5 P CB 0.000 31.709 31.700 0.015 0.000 0.726 6 T N 1.868 116.378 114.554 -0.073 0.000 2.884 6 T HA 0.409 4.760 4.350 0.003 0.000 0.298 6 T C 0.598 174.999 174.700 -0.498 0.000 0.998 6 T CA -0.107 61.873 62.100 -0.201 0.000 1.124 6 T CB 0.149 68.916 68.868 -0.170 0.000 0.931 6 T HN 0.204 nan 8.240 nan 0.000 0.531 7 I N 4.049 124.441 120.570 -0.296 0.000 2.396 7 I HA 0.144 4.315 4.170 0.003 0.000 0.289 7 I C 1.288 177.177 176.117 -0.379 0.000 1.056 7 I CA -0.386 60.745 61.300 -0.282 0.000 1.365 7 I CB 0.669 38.614 38.000 -0.090 0.000 1.407 7 I HN 0.763 nan 8.210 nan 0.000 0.509 8 H N 2.673 121.730 119.070 -0.022 0.000 2.654 8 H HA 0.061 4.618 4.556 0.003 0.000 0.264 8 H C 0.169 175.488 175.328 -0.014 0.000 0.954 8 H CA -0.099 55.931 56.048 -0.031 0.000 1.199 8 H CB 0.032 29.782 29.762 -0.019 0.000 1.446 8 H HN 0.577 nan 8.280 nan 0.000 0.516 9 D N 1.078 121.536 120.400 0.096 0.000 2.520 9 D HA -0.114 4.528 4.640 0.003 0.000 0.243 9 D C 1.479 177.850 176.300 0.119 0.000 1.160 9 D CA 0.333 54.399 54.000 0.110 0.000 0.877 9 D CB 0.545 41.402 40.800 0.096 0.000 1.150 9 D HN 0.199 nan 8.370 nan 0.000 0.494 10 H N 4.659 123.740 119.070 0.017 0.000 2.290 10 H HA -0.094 4.464 4.556 0.003 0.000 0.298 10 H C 1.705 177.025 175.328 -0.013 0.000 1.087 10 H CA 1.961 57.997 56.048 -0.020 0.000 1.291 10 H CB 0.326 30.077 29.762 -0.019 0.000 1.369 10 H HN 0.432 nan 8.280 nan 0.000 0.492 11 R N -1.080 119.383 120.500 -0.063 0.000 2.096 11 R HA -0.186 4.156 4.340 0.003 0.000 0.235 11 R C 2.277 178.518 176.300 -0.098 0.000 1.127 11 R CA 1.516 57.543 56.100 -0.122 0.000 0.968 11 R CB -0.679 29.621 30.300 0.001 0.000 0.861 11 R HN 0.457 nan 8.270 nan 0.000 0.440 12 Y N 1.843 122.089 120.300 -0.090 0.000 2.145 12 Y HA -0.120 4.431 4.550 0.003 0.000 0.286 12 Y C 1.169 177.034 175.900 -0.058 0.000 1.145 12 Y CA 1.194 59.263 58.100 -0.052 0.000 1.148 12 Y CB -0.002 38.445 38.460 -0.021 0.000 0.981 12 Y HN -0.120 nan 8.280 nan 0.000 0.507 16 V N 1.136 120.891 119.914 -0.265 0.000 2.407 16 V HA -0.252 3.870 4.120 0.003 0.000 0.248 16 V C 2.386 178.436 176.094 -0.074 0.000 1.055 16 V CA 2.446 64.638 62.300 -0.180 0.000 1.049 16 V CB -0.622 31.105 31.823 -0.161 0.000 0.662 16 V HN 0.536 nan 8.190 nan 0.000 0.455 17 Q N -0.664 119.138 119.800 0.004 0.000 2.084 17 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 17 Q C 2.308 178.287 176.000 -0.035 0.000 0.978 17 Q CA 1.785 57.597 55.803 0.015 0.000 0.844 17 Q CB -0.344 28.430 28.738 0.061 0.000 0.898 17 Q HN 0.569 nan 8.270 nan 0.000 0.426 18 L N 0.583 121.772 121.223 -0.056 0.000 2.046 18 L HA -0.142 4.200 4.340 0.003 0.000 0.208 18 L C 1.911 178.743 176.870 -0.063 0.000 1.077 18 L CA 1.599 56.404 54.840 -0.059 0.000 0.747 18 L CB -0.441 41.575 42.059 -0.071 0.000 0.896 18 L HN 0.160 nan 8.230 nan 0.000 0.432 19 L N -1.023 120.154 121.223 -0.078 0.000 2.141 19 L HA -0.166 4.175 4.340 0.003 0.000 0.209 19 L C 2.335 179.165 176.870 -0.068 0.000 1.094 19 L CA 1.522 56.317 54.840 -0.076 0.000 0.763 19 L CB -1.100 40.905 42.059 -0.090 0.000 0.908 19 L HN 0.286 nan 8.230 nan 0.000 0.437 20 T N -0.621 113.891 114.554 -0.071 0.000 2.777 20 T HA -0.205 4.147 4.350 0.003 0.000 0.266 20 T C 1.938 176.606 174.700 -0.052 0.000 1.040 20 T CA 1.396 63.455 62.100 -0.068 0.000 1.141 20 T CB -0.054 68.763 68.868 -0.084 0.000 0.868 20 T HN 0.091 nan 8.240 nan 0.000 0.444 21 K N 1.060 121.432 120.400 -0.046 0.000 2.097 21 K HA 0.071 4.393 4.320 0.003 0.000 0.206 21 K C 2.049 178.625 176.600 -0.039 0.000 1.049 21 K CA 1.072 57.337 56.287 -0.037 0.000 0.933 21 K CB -0.561 31.919 32.500 -0.032 0.000 0.717 21 K HN 0.286 nan 8.250 nan 0.000 0.442 22 L N 0.273 121.469 121.223 -0.045 0.000 2.017 22 L HA -0.168 4.174 4.340 0.003 0.000 0.208 22 L C 2.722 179.563 176.870 -0.048 0.000 1.073 22 L CA 1.731 56.543 54.840 -0.046 0.000 0.745 22 L CB -0.545 41.484 42.059 -0.051 0.000 0.894 22 L HN 0.297 nan 8.230 nan 0.000 0.432 23 R N 0.948 121.418 120.500 -0.050 0.000 2.083 23 R HA -0.221 4.121 4.340 0.003 0.000 0.237 23 R C 2.256 178.531 176.300 -0.041 0.000 1.137 23 R CA 1.809 57.880 56.100 -0.049 0.000 0.951 23 R CB -0.128 30.146 30.300 -0.042 0.000 0.851 23 R HN 0.272 nan 8.270 nan 0.000 0.434 24 K N 0.041 120.420 120.400 -0.036 0.000 2.026 24 K HA -0.196 4.126 4.320 0.003 0.000 0.208 24 K C 2.132 178.715 176.600 -0.028 0.000 1.048 24 K CA 1.702 57.972 56.287 -0.029 0.000 0.929 24 K CB -0.173 32.311 32.500 -0.027 0.000 0.713 24 K HN 0.153 nan 8.250 nan 0.000 0.439 25 E N 1.141 121.324 120.200 -0.030 0.000 2.118 25 E HA -0.154 4.198 4.350 0.003 0.000 0.195 25 E C 1.432 178.013 176.600 -0.031 0.000 0.992 25 E CA 1.441 57.824 56.400 -0.028 0.000 0.804 25 E CB -0.140 29.543 29.700 -0.028 0.000 0.741 25 E HN 0.314 nan 8.360 nan 0.000 0.458 26 A N -0.505 122.291 122.820 -0.040 0.000 2.255 26 A HA 0.113 4.435 4.320 0.003 0.000 0.206 26 A C 0.877 178.435 177.584 -0.043 0.000 1.193 26 A CA 0.863 52.870 52.037 -0.050 0.000 0.794 26 A CB -0.384 18.573 19.000 -0.073 0.000 0.794 26 A HN 0.128 nan 8.150 nan 0.000 0.481 27 S N -1.908 113.774 115.700 -0.030 0.000 3.641 27 S HA -0.143 4.329 4.470 0.003 0.000 0.346 27 S C -0.057 174.534 174.600 -0.015 0.000 1.074 27 S CA 0.841 59.029 58.200 -0.019 0.000 1.026 27 S CB -1.901 61.290 63.200 -0.015 0.000 0.908 27 S HN 0.556 nan 8.310 nan 0.000 0.479 28 L N 2.054 123.265 121.223 -0.020 0.000 2.282 28 L HA 0.462 4.804 4.340 0.003 0.000 0.288 28 L C 0.945 177.819 176.870 0.006 0.000 1.033 28 L CA -0.431 54.406 54.840 -0.006 0.000 0.807 28 L CB 1.546 43.588 42.059 -0.029 0.000 1.209 28 L HN 0.394 nan 8.230 nan 0.000 0.423 29 S N 1.815 117.529 115.700 0.022 0.000 2.624 29 S HA 0.148 4.620 4.470 0.003 0.000 0.263 29 S C 0.740 175.353 174.600 0.021 0.000 1.287 29 S CA -0.533 57.677 58.200 0.016 0.000 0.990 29 S CB 1.064 64.276 63.200 0.020 0.000 0.950 29 S HN 0.693 nan 8.310 nan 0.000 0.561 30 Q N 0.454 120.259 119.800 0.010 0.000 2.119 30 Q HA -0.074 4.268 4.340 0.003 0.000 0.201 30 Q C 2.372 178.387 176.000 0.025 0.000 0.972 30 Q CA 1.569 57.377 55.803 0.009 0.000 0.847 30 Q CB -0.357 28.377 28.738 -0.007 0.000 0.903 30 Q HN 0.760 nan 8.270 nan 0.000 0.433 31 S N 0.933 116.647 115.700 0.024 0.000 2.368 31 S HA -0.155 4.316 4.470 0.003 0.000 0.224 31 S C 1.713 176.344 174.600 0.052 0.000 1.029 31 S CA 1.170 59.386 58.200 0.027 0.000 0.988 31 S CB -0.092 63.118 63.200 0.017 0.000 0.838 31 S HN 0.369 nan 8.310 nan 0.000 0.462 32 E N 0.670 120.918 120.200 0.080 0.000 2.077 32 E HA -0.135 4.217 4.350 0.003 0.000 0.193 32 E C 2.101 178.869 176.600 0.281 0.000 0.989 32 E CA 0.930 57.425 56.400 0.158 0.000 0.800 32 E CB -0.252 29.545 29.700 0.163 0.000 0.746 32 E HN 0.260 nan 8.360 nan 0.000 0.452 33 L N 1.192 122.532 121.223 0.195 0.000 2.046 33 L HA -0.116 4.226 4.340 0.003 0.000 0.208 33 L C 2.227 179.230 176.870 0.221 0.000 1.077 33 L CA 1.942 56.912 54.840 0.217 0.000 0.747 33 L CB -0.649 41.459 42.059 0.082 0.000 0.896 33 L HN 0.040 nan 8.230 nan 0.000 0.432 34 A N -0.066 122.825 122.820 0.118 0.000 1.948 34 A HA -0.244 4.078 4.320 0.003 0.000 0.220 34 A C 2.287 179.897 177.584 0.043 0.000 1.177 34 A CA 2.263 54.341 52.037 0.067 0.000 0.636 34 A CB -0.986 18.032 19.000 0.031 0.000 0.815 34 A HN 0.551 nan 8.150 nan 0.000 0.449 35 I N -1.700 118.869 120.570 -0.002 0.000 2.194 35 I HA -0.295 3.877 4.170 0.003 0.000 0.246 35 I C 2.073 178.041 176.117 -0.249 0.000 1.093 35 I CA 1.603 62.791 61.300 -0.186 0.000 1.355 35 I CB -0.406 37.365 38.000 -0.382 0.000 1.046 35 I HN 0.358 nan 8.210 nan 0.000 0.413 36 F N -0.325 119.629 119.950 0.007 0.000 2.502 36 F HA -0.076 4.453 4.527 0.003 0.000 0.298 36 F C 1.701 177.511 175.800 0.017 0.000 1.111 36 F CA 0.561 58.568 58.000 0.012 0.000 1.445 36 F CB -0.177 38.831 39.000 0.012 0.000 1.081 36 F HN -0.001 nan 8.300 nan 0.000 0.558 37 L N -0.619 120.695 121.223 0.151 0.000 2.640 37 L HA 0.377 4.718 4.340 0.003 0.000 0.230 37 L C 1.498 178.401 176.870 0.054 0.000 1.123 37 L CA 0.162 55.063 54.840 0.102 0.000 0.900 37 L CB -0.502 41.613 42.059 0.092 0.000 1.146 37 L HN 0.172 nan 8.230 nan 0.000 0.484 38 G N 0.214 109.029 108.800 0.024 0.000 2.246 38 G HA2 -0.247 3.715 3.960 0.003 0.000 0.273 38 G HA3 -0.247 3.715 3.960 0.003 0.000 0.273 38 G C 0.011 174.916 174.900 0.009 0.000 1.055 38 G CA 0.569 45.673 45.100 0.005 0.000 0.851 38 G HN 0.268 nan 8.290 nan 0.000 0.500 39 L N -0.662 120.568 121.223 0.011 0.000 2.250 39 L HA 0.815 5.157 4.340 0.003 0.000 0.252 39 L C 0.825 177.697 176.870 0.004 0.000 1.054 39 L CA -0.642 54.205 54.840 0.011 0.000 0.856 39 L CB 2.010 44.082 42.059 0.022 0.000 1.443 39 L HN 0.363 nan 8.230 nan 0.000 0.427 40 S N -1.160 114.542 115.700 0.003 0.000 2.690 40 S HA 0.179 4.650 4.470 0.003 0.000 0.291 40 S C 0.447 175.049 174.600 0.003 0.000 1.138 40 S CA -0.556 57.644 58.200 -0.001 0.000 1.013 40 S CB 1.792 64.990 63.200 -0.002 0.000 1.053 40 S HN 0.686 nan 8.310 nan 0.000 0.539 41 Q N 1.096 120.897 119.800 0.001 0.000 2.096 41 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 41 Q C 2.015 178.013 176.000 -0.004 0.000 0.982 41 Q CA 2.333 58.137 55.803 0.001 0.000 0.850 41 Q CB -0.796 27.942 28.738 0.000 0.000 0.901 41 Q HN 0.827 nan 8.270 nan 0.000 0.422 42 S N 0.458 116.155 115.700 -0.005 0.000 2.370 42 S HA -0.155 4.317 4.470 0.003 0.000 0.226 42 S C 1.368 175.963 174.600 -0.008 0.000 1.033 42 S CA 1.576 59.771 58.200 -0.007 0.000 1.011 42 S CB -0.210 62.987 63.200 -0.005 0.000 0.852 42 S HN 0.418 nan 8.310 nan 0.000 0.457 43 D N 1.276 121.674 120.400 -0.003 0.000 2.123 43 D HA -0.070 4.572 4.640 0.003 0.000 0.196 43 D C 1.989 178.287 176.300 -0.005 0.000 0.992 43 D CA 0.983 54.983 54.000 0.000 0.000 0.833 43 D CB -0.334 40.471 40.800 0.007 0.000 0.954 43 D HN 0.371 nan 8.370 nan 0.000 0.455 44 I N 0.637 121.204 120.570 -0.006 0.000 2.226 44 I HA -0.196 3.976 4.170 0.003 0.000 0.245 44 I C 2.510 178.603 176.117 -0.041 0.000 1.100 44 I CA 0.828 62.119 61.300 -0.015 0.000 1.374 44 I CB -1.154 36.843 38.000 -0.005 0.000 1.057 44 I HN -0.040 nan 8.210 nan 0.000 0.413 45 S N 0.753 116.430 115.700 -0.038 0.000 2.370 45 S HA -0.208 4.264 4.470 0.003 0.000 0.226 45 S C 2.018 176.576 174.600 -0.071 0.000 1.033 45 S CA 1.433 59.600 58.200 -0.055 0.000 1.011 45 S CB -0.050 63.128 63.200 -0.037 0.000 0.852 45 S HN 0.390 nan 8.310 nan 0.000 0.457 46 K N 0.219 120.592 120.400 -0.046 0.000 2.097 46 K HA 0.045 4.367 4.320 0.003 0.000 0.205 46 K C 2.038 178.606 176.600 -0.053 0.000 1.050 46 K CA 1.430 57.693 56.287 -0.040 0.000 0.938 46 K CB -0.282 32.210 32.500 -0.012 0.000 0.718 46 K HN 0.437 nan 8.250 nan 0.000 0.442 47 I N 1.440 121.983 120.570 -0.046 0.000 2.179 47 I HA -0.255 3.917 4.170 0.003 0.000 0.242 47 I C 1.942 177.959 176.117 -0.167 0.000 1.088 47 I CA 1.406 62.686 61.300 -0.034 0.000 1.357 47 I CB -0.161 37.835 38.000 -0.008 0.000 1.051 47 I HN 0.188 nan 8.210 nan 0.000 0.409 48 E N 0.253 120.319 120.200 -0.223 0.000 2.338 48 E HA -0.129 4.223 4.350 0.003 0.000 0.197 48 E C 1.681 177.864 176.600 -0.696 0.000 1.007 48 E CA 1.304 57.474 56.400 -0.383 0.000 0.849 48 E CB -0.043 29.517 29.700 -0.232 0.000 0.774 48 E HN 0.503 nan 8.360 nan 0.000 0.506 49 S N -0.340 115.053 115.700 -0.510 0.000 2.572 49 S HA 0.093 4.565 4.470 0.003 0.000 0.228 49 S C 0.359 174.767 174.600 -0.320 0.000 0.963 49 S CA -0.603 57.320 58.200 -0.462 0.000 0.939 49 S CB -0.669 62.438 63.200 -0.156 0.000 0.804 49 S HN 0.318 nan 8.310 nan 0.000 0.480 50 F N 0.946 120.919 119.950 0.037 0.000 3.091 50 F HA -0.214 4.315 4.527 0.003 0.000 0.288 50 F C 0.939 176.745 175.800 0.011 0.000 0.907 50 F CA 0.661 58.698 58.000 0.063 0.000 1.028 50 F CB -2.548 36.484 39.000 0.054 0.000 1.022 50 F HN 0.360 nan 8.300 nan 0.000 0.665 51 E N -0.651 119.606 120.200 0.094 0.000 2.389 51 E HA 0.162 4.514 4.350 0.003 0.000 0.199 51 E C 0.937 177.558 176.600 0.034 0.000 0.978 51 E CA 0.195 56.624 56.400 0.049 0.000 0.912 51 E CB 0.455 30.168 29.700 0.022 0.000 0.907 51 E HN 0.169 nan 8.360 nan 0.000 0.494 52 R N 0.738 121.266 120.500 0.048 0.000 2.725 52 R HA 0.427 4.768 4.340 0.003 0.000 0.277 52 R C -0.644 175.703 176.300 0.077 0.000 0.987 52 R CA -0.640 55.482 56.100 0.037 0.000 0.901 52 R CB 1.646 31.962 30.300 0.026 0.000 1.207 52 R HN -0.048 nan 8.270 nan 0.000 0.463 53 R N 1.071 121.598 120.500 0.046 0.000 2.410 53 R HA 0.283 4.625 4.340 0.003 0.000 0.288 53 R C -0.052 176.330 176.300 0.137 0.000 1.051 53 R CA -0.860 55.289 56.100 0.081 0.000 1.021 53 R CB 0.721 30.983 30.300 -0.064 0.000 1.032 53 R HN 0.244 nan 8.270 nan 0.000 0.481 54 L N 3.572 124.944 121.223 0.249 0.000 2.281 54 L HA 0.135 4.477 4.340 0.003 0.000 0.285 54 L C -0.375 176.584 176.870 0.147 0.000 1.074 54 L CA -0.153 54.783 54.840 0.161 0.000 0.817 54 L CB 0.563 42.702 42.059 0.134 0.000 1.168 54 L HN 0.608 nan 8.230 nan 0.000 0.434 55 D N 3.647 124.106 120.400 0.097 0.000 2.423 55 D HA 0.368 5.010 4.640 0.003 0.000 0.255 55 D C 1.028 177.383 176.300 0.091 0.000 1.174 55 D CA 0.053 54.106 54.000 0.089 0.000 1.008 55 D CB 0.909 41.752 40.800 0.071 0.000 1.101 55 D HN 0.579 nan 8.370 nan 0.000 0.516 56 A N -0.010 122.870 122.820 0.100 0.000 1.940 56 A HA -0.146 4.176 4.320 0.003 0.000 0.219 56 A C 1.962 179.677 177.584 0.218 0.000 1.176 56 A CA 1.648 53.762 52.037 0.129 0.000 0.631 56 A CB -0.940 18.151 19.000 0.152 0.000 0.814 56 A HN 0.578 nan 8.150 nan 0.000 0.446 57 L N 0.073 121.413 121.223 0.195 0.000 2.044 57 L HA -0.082 4.260 4.340 0.003 0.000 0.205 57 L C 2.136 179.127 176.870 0.202 0.000 1.075 57 L CA 2.376 57.353 54.840 0.228 0.000 0.747 57 L CB -0.768 41.369 42.059 0.131 0.000 0.903 57 L HN 0.517 nan 8.230 nan 0.000 0.435 58 E N -0.472 119.803 120.200 0.126 0.000 2.160 58 E HA -0.270 4.082 4.350 0.003 0.000 0.195 58 E C 2.111 178.751 176.600 0.067 0.000 0.991 58 E CA 1.405 57.862 56.400 0.095 0.000 0.810 58 E CB -0.446 29.297 29.700 0.072 0.000 0.742 58 E HN 0.472 nan 8.360 nan 0.000 0.466 59 L N 0.317 121.554 121.223 0.024 0.000 2.012 59 L HA -0.185 4.157 4.340 0.003 0.000 0.210 59 L C 1.973 178.769 176.870 -0.123 0.000 1.073 59 L CA 1.778 56.559 54.840 -0.099 0.000 0.748 59 L CB -0.550 41.377 42.059 -0.221 0.000 0.891 59 L HN 0.004 nan 8.230 nan 0.000 0.431 60 F N 0.250 120.215 119.950 0.024 0.000 2.146 60 F HA -0.146 4.383 4.527 0.002 0.000 0.298 60 F C 2.465 178.275 175.800 0.018 0.000 1.096 60 F CA 1.638 59.649 58.000 0.018 0.000 1.275 60 F CB -0.421 38.590 39.000 0.018 0.000 1.008 60 F HN 0.179 nan 8.300 nan 0.000 0.480 61 E N 0.389 120.715 120.200 0.210 0.000 2.110 61 E HA -0.234 4.117 4.350 0.003 0.000 0.193 61 E C 2.205 178.857 176.600 0.086 0.000 0.988 61 E CA 1.190 57.676 56.400 0.145 0.000 0.804 61 E CB -0.316 29.469 29.700 0.141 0.000 0.745 61 E HN 0.429 nan 8.360 nan 0.000 0.458 62 L N 0.777 122.031 121.223 0.052 0.000 2.027 62 L HA -0.178 4.164 4.340 0.003 0.000 0.206 62 L C 2.189 179.042 176.870 -0.029 0.000 1.074 62 L CA 1.161 56.002 54.840 0.002 0.000 0.745 62 L CB -0.077 41.974 42.059 -0.012 0.000 0.898 62 L HN 0.154 nan 8.230 nan 0.000 0.433 63 L N -0.197 121.014 121.223 -0.019 0.000 2.083 63 L HA -0.237 4.105 4.340 0.003 0.000 0.209 63 L C 2.564 179.430 176.870 -0.008 0.000 1.083 63 L CA 1.593 56.419 54.840 -0.023 0.000 0.752 63 L CB -0.640 41.403 42.059 -0.026 0.000 0.899 63 L HN 0.453 nan 8.230 nan 0.000 0.433 64 E N 0.131 120.346 120.200 0.024 0.000 2.051 64 E HA -0.244 4.108 4.350 0.003 0.000 0.192 64 E C 2.275 178.841 176.600 -0.057 0.000 0.991 64 E CA 1.601 58.011 56.400 0.016 0.000 0.799 64 E CB 0.017 29.752 29.700 0.058 0.000 0.748 64 E HN 0.236 nan 8.360 nan 0.000 0.449 65 V N 0.033 119.872 119.914 -0.126 0.000 2.453 65 V HA -0.151 3.970 4.120 0.003 0.000 0.247 65 V C 2.190 178.145 176.094 -0.232 0.000 1.048 65 V CA 1.294 63.415 62.300 -0.299 0.000 1.049 65 V CB 0.147 31.573 31.823 -0.662 0.000 0.672 65 V HN 0.234 nan 8.190 nan 0.000 0.457 66 V N 0.689 120.511 119.914 -0.154 0.000 2.295 66 V HA -0.220 3.902 4.120 0.003 0.000 0.246 66 V C 2.852 178.896 176.094 -0.083 0.000 1.049 66 V CA 2.154 64.387 62.300 -0.112 0.000 1.024 66 V CB -1.187 30.589 31.823 -0.079 0.000 0.648 66 V HN 0.648 nan 8.190 nan 0.000 0.447 67 A N -0.872 121.910 122.820 -0.062 0.000 1.908 67 A HA -0.257 4.065 4.320 0.003 0.000 0.218 67 A C 2.560 180.118 177.584 -0.044 0.000 1.181 67 A CA 2.381 54.394 52.037 -0.039 0.000 0.627 67 A CB -0.769 18.221 19.000 -0.017 0.000 0.818 67 A HN 0.495 nan 8.150 nan 0.000 0.445 68 S N -1.072 114.590 115.700 -0.063 0.000 2.368 68 S HA -0.138 4.334 4.470 0.003 0.000 0.224 68 S C 2.206 176.768 174.600 -0.063 0.000 1.029 68 S CA 1.087 59.252 58.200 -0.059 0.000 0.988 68 S CB -0.306 62.850 63.200 -0.073 0.000 0.838 68 S HN 0.513 nan 8.310 nan 0.000 0.462 69 R N 0.916 121.361 120.500 -0.091 0.000 2.115 69 R HA 0.156 4.498 4.340 0.003 0.000 0.230 69 R C 1.934 178.204 176.300 -0.050 0.000 1.111 69 R CA 0.834 56.888 56.100 -0.077 0.000 0.976 69 R CB -0.993 29.245 30.300 -0.104 0.000 0.870 69 R HN 0.463 nan 8.270 nan 0.000 0.445 70 L N -0.632 120.562 121.223 -0.048 0.000 2.607 70 L HA 0.246 4.588 4.340 0.003 0.000 0.228 70 L C 0.807 177.662 176.870 -0.025 0.000 1.123 70 L CA 0.356 55.175 54.840 -0.034 0.000 0.890 70 L CB 0.011 42.050 42.059 -0.034 0.000 1.103 70 L HN 0.302 nan 8.230 nan 0.000 0.468 71 G N 1.405 110.191 108.800 -0.024 0.000 2.221 71 G HA2 -0.265 3.697 3.960 0.003 0.000 0.265 71 G HA3 -0.265 3.697 3.960 0.003 0.000 0.265 71 G C -0.073 174.819 174.900 -0.013 0.000 1.041 71 G CA 0.020 45.110 45.100 -0.016 0.000 0.807 71 G HN 0.243 nan 8.290 nan 0.000 0.502 72 L N 0.725 121.939 121.223 -0.015 0.000 2.325 72 L HA 0.561 4.903 4.340 0.003 0.000 0.278 72 L C -1.541 175.327 176.870 -0.004 0.000 1.023 72 L CA -2.412 52.422 54.840 -0.009 0.000 0.811 72 L CB 1.767 43.819 42.059 -0.012 0.000 1.249 72 L HN -0.032 nan 8.230 nan 0.000 0.431 73 P HA 0.112 nan 4.420 nan 0.000 0.275 73 P C 0.368 177.676 177.300 0.013 0.000 1.227 73 P CA -0.539 62.566 63.100 0.007 0.000 0.781 73 P CB 1.163 32.867 31.700 0.008 0.000 0.906 74 M N 1.989 121.602 119.600 0.021 0.000 2.117 74 M HA -0.140 4.342 4.480 0.003 0.000 0.262 74 M C 1.712 178.038 176.300 0.043 0.000 1.065 74 M CA 1.898 57.220 55.300 0.036 0.000 1.114 74 M CB -1.346 31.285 32.600 0.051 0.000 1.361 74 M HN 0.510 nan 8.290 nan 0.000 0.408 75 D N 0.240 120.661 120.400 0.036 0.000 2.149 75 D HA -0.190 4.452 4.640 0.003 0.000 0.198 75 D C 1.756 178.077 176.300 0.035 0.000 0.990 75 D CA 1.251 55.274 54.000 0.038 0.000 0.839 75 D CB -0.505 40.312 40.800 0.028 0.000 0.948 75 D HN 0.262 nan 8.370 nan 0.000 0.460 76 I N 0.855 121.441 120.570 0.026 0.000 2.286 76 I HA -0.089 4.083 4.170 0.003 0.000 0.245 76 I C 2.797 178.928 176.117 0.023 0.000 1.104 76 I CA 0.259 61.573 61.300 0.023 0.000 1.397 76 I CB -1.131 36.878 38.000 0.014 0.000 1.072 76 I HN 0.097 nan 8.210 nan 0.000 0.417 77 L N 0.209 121.443 121.223 0.018 0.000 2.012 77 L HA -0.229 4.112 4.340 0.003 0.000 0.210 77 L C 2.671 179.550 176.870 0.016 0.000 1.073 77 L CA 1.521 56.367 54.840 0.009 0.000 0.748 77 L CB -0.232 41.829 42.059 0.004 0.000 0.891 77 L HN 0.200 nan 8.230 nan 0.000 0.431 78 L N -0.452 120.791 121.223 0.033 0.000 2.017 78 L HA -0.269 4.073 4.340 0.003 0.000 0.208 78 L C 2.665 179.578 176.870 0.073 0.000 1.073 78 L CA 1.260 56.125 54.840 0.041 0.000 0.745 78 L CB -0.447 41.658 42.059 0.078 0.000 0.894 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 K N 0.363 120.810 120.400 0.078 0.000 2.026 79 K HA -0.191 4.131 4.320 0.003 0.000 0.208 79 K C 1.653 178.326 176.600 0.121 0.000 1.048 79 K CA 1.714 58.074 56.287 0.121 0.000 0.929 79 K CB -0.336 32.217 32.500 0.087 0.000 0.713 79 K HN 0.150 nan 8.250 nan 0.000 0.439 80 D N -0.625 119.809 120.400 0.057 0.000 2.117 80 D HA -0.118 4.524 4.640 0.003 0.000 0.197 80 D C 1.660 177.962 176.300 0.004 0.000 0.987 80 D CA 1.631 55.644 54.000 0.022 0.000 0.829 80 D CB -0.449 40.354 40.800 0.005 0.000 0.961 80 D HN 0.274 nan 8.370 nan 0.000 0.460 81 T N -0.095 114.466 114.554 0.012 0.000 2.708 81 T HA -0.210 4.142 4.350 0.003 0.000 0.266 81 T C 1.753 176.456 174.700 0.004 0.000 1.037 81 T CA 1.166 63.258 62.100 -0.013 0.000 1.146 81 T CB -0.557 68.293 68.868 -0.030 0.000 0.865 81 T HN 0.201 nan 8.240 nan 0.000 0.435 82 Y N 2.443 122.714 120.300 -0.048 0.000 2.128 82 Y HA -0.158 4.393 4.550 0.002 0.000 0.284 82 Y C 2.274 178.159 175.900 -0.026 0.000 1.154 82 Y CA 1.388 59.466 58.100 -0.036 0.000 1.149 82 Y CB -0.368 38.080 38.460 -0.020 0.000 0.976 82 Y HN 0.088 nan 8.280 nan 0.000 0.505 83 E N 0.030 120.076 120.200 -0.258 0.000 2.338 83 E HA -0.133 4.219 4.350 0.003 0.000 0.197 83 E C 2.355 178.810 176.600 -0.243 0.000 1.007 83 E CA 1.060 57.261 56.400 -0.333 0.000 0.849 83 E CB -0.503 29.132 29.700 -0.108 0.000 0.774 83 E HN 0.665 nan 8.360 nan 0.000 0.506 84 S N 0.264 115.860 115.700 -0.174 0.000 2.453 84 S HA -0.040 4.431 4.470 0.003 0.000 0.231 84 S C 1.201 175.713 174.600 -0.147 0.000 1.005 84 S CA 0.038 58.161 58.200 -0.128 0.000 0.949 84 S CB -0.348 62.795 63.200 -0.095 0.000 0.774 84 S HN 0.108 nan 8.310 nan 0.000 0.510 85 I N 3.193 123.643 120.570 -0.201 0.000 2.436 85 I HA 0.093 4.265 4.170 0.003 0.000 0.289 85 I C 0.077 176.099 176.117 -0.159 0.000 1.083 85 I CA -0.312 60.886 61.300 -0.170 0.000 1.372 85 I CB 0.601 38.501 38.000 -0.168 0.000 1.408 85 I HN 0.101 nan 8.210 nan 0.000 0.516 86 S N 6.392 122.036 115.700 -0.094 0.000 2.537 86 S HA 0.045 4.517 4.470 0.003 0.000 0.286 86 S C 1.081 175.650 174.600 -0.050 0.000 1.299 86 S CA -0.308 57.857 58.200 -0.059 0.000 1.067 86 S CB 0.732 63.927 63.200 -0.009 0.000 0.864 86 S HN 0.547 nan 8.310 nan 0.000 0.494 87 K N 1.137 121.507 120.400 -0.051 0.000 2.379 87 K HA 0.183 4.505 4.320 0.003 0.000 0.194 87 K C 0.680 177.277 176.600 -0.004 0.000 1.031 87 K CA 0.153 56.423 56.287 -0.028 0.000 1.037 87 K CB 0.339 32.822 32.500 -0.029 0.000 0.824 87 K HN 0.470 nan 8.250 nan 0.000 0.516 88 S N 0.000 115.698 115.700 -0.004 0.000 2.498 88 S HA 0.000 4.472 4.470 0.003 0.000 0.327 88 S CA 0.000 58.203 58.200 0.004 0.000 1.107 88 S CB 0.000 63.201 63.200 0.001 0.000 0.593 88 S HN 0.000 nan 8.310 nan 0.000 0.517