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 1pcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPDPRGIIIN LDEGELcLNS AQcKSNccQH DTILSLSRcA LKARENSEcS DATA SEQUENCE AFTLYGVYYK cPcERGLTcE GDKSLVGSIT NTNFGIcHNV GRS 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA -0.011 nan 4.420 nan 0.000 0.072 2 P C 0.042 177.342 177.300 -0.000 0.000 0.796 2 P CA 1.445 64.544 63.100 -0.000 0.000 0.956 2 P CB -0.841 30.859 31.700 0.000 0.000 1.695 3 D N -2.352 118.048 120.400 -0.001 0.000 10.737 3 D HA -0.091 2.234 4.640 -3.858 0.000 0.342 3 D C -2.514 173.786 176.300 -0.001 0.000 3.138 3 D CA -0.335 53.664 54.000 -0.001 0.000 2.684 3 D CB -1.681 39.118 40.800 -0.001 0.000 1.221 3 D HN 0.226 nan 8.370 nan 0.000 0.944 4 P HA 0.232 nan 4.420 nan 0.000 0.265 4 P C -0.400 176.899 177.300 -0.001 0.000 1.222 4 P CA -0.201 62.898 63.100 -0.002 0.000 0.767 4 P CB 0.526 32.224 31.700 -0.003 0.000 0.801 5 R N 2.582 123.082 120.500 -0.000 0.000 4.164 5 R HA 0.259 2.284 4.340 -3.858 0.000 0.195 5 R C 1.559 177.860 176.300 0.001 0.000 1.712 5 R CA 0.113 56.213 56.100 0.001 0.000 1.457 5 R CB -1.243 29.058 30.300 0.001 0.000 1.387 5 R HN 0.619 nan 8.270 nan 0.000 0.785 6 G N 1.580 110.381 108.800 0.001 0.000 2.777 6 G HA2 -0.018 1.628 3.960 -3.858 0.000 0.211 6 G HA3 -0.018 1.628 3.960 -3.858 0.000 0.211 6 G C 0.513 175.417 174.900 0.006 0.000 1.149 6 G CA -0.150 44.951 45.100 0.002 0.000 0.785 6 G HN 0.361 nan 8.290 nan 0.000 0.536 7 I N 3.224 123.798 120.570 0.007 0.000 2.280 7 I HA 0.165 2.020 4.170 -3.858 0.000 0.287 7 I C 0.476 176.600 176.117 0.012 0.000 1.121 7 I CA -0.690 60.617 61.300 0.011 0.000 1.798 7 I CB -0.941 37.066 38.000 0.013 0.000 1.489 7 I HN 0.243 nan 8.210 nan 0.000 0.805 8 I N 2.936 123.513 120.570 0.012 0.000 2.206 8 I HA 0.409 2.264 4.170 -3.858 0.000 0.292 8 I C 0.423 176.545 176.117 0.009 0.000 1.156 8 I CA -0.283 61.022 61.300 0.008 0.000 1.356 8 I CB -0.371 37.633 38.000 0.006 0.000 1.494 8 I HN 0.244 nan 8.210 nan 0.000 0.601 9 I N 1.284 121.860 120.570 0.009 0.000 3.730 9 I HA 0.642 2.497 4.170 -3.858 0.000 0.273 9 I C -0.507 175.612 176.117 0.003 0.000 1.166 9 I CA -1.092 60.213 61.300 0.008 0.000 1.156 9 I CB 1.417 39.427 38.000 0.017 0.000 1.385 9 I HN 0.413 nan 8.210 nan 0.000 0.486 10 N N 1.484 120.185 118.700 0.001 0.000 2.937 10 N HA -0.096 2.330 4.740 -3.858 0.000 0.266 10 N C -1.594 173.911 175.510 -0.007 0.000 1.141 10 N CA 0.168 53.217 53.050 -0.001 0.000 0.662 10 N CB -0.887 37.601 38.487 0.001 0.000 1.001 10 N HN 0.650 nan 8.380 nan 0.000 0.569 11 L N 1.230 122.446 121.223 -0.012 0.000 2.362 11 L HA 0.551 2.577 4.340 -3.858 0.000 0.275 11 L C 0.024 176.883 176.870 -0.018 0.000 0.998 11 L CA -0.421 54.409 54.840 -0.017 0.000 0.820 11 L CB 1.378 43.423 42.059 -0.024 0.000 1.270 11 L HN 0.134 nan 8.230 nan 0.000 0.415 12 D N 2.871 123.261 120.400 -0.017 0.000 2.360 12 D HA 0.090 2.415 4.640 -3.858 0.000 0.242 12 D C -0.208 176.079 176.300 -0.022 0.000 1.184 12 D CA -0.092 53.898 54.000 -0.016 0.000 0.930 12 D CB 0.934 41.726 40.800 -0.014 0.000 1.161 12 D HN 0.636 nan 8.370 nan 0.000 0.447 13 E N -0.175 120.013 120.200 -0.021 0.000 2.390 13 E HA 0.198 2.233 4.350 -3.858 0.000 0.261 13 E C 0.559 177.143 176.600 -0.025 0.000 1.076 13 E CA -0.161 56.224 56.400 -0.025 0.000 0.905 13 E CB 0.957 30.645 29.700 -0.021 0.000 0.984 13 E HN 0.674 nan 8.360 nan 0.000 0.427 14 G N 2.074 110.856 108.800 -0.030 0.000 2.131 14 G HA2 -0.169 1.476 3.960 -3.858 0.000 0.223 14 G HA3 -0.169 1.476 3.960 -3.858 0.000 0.223 14 G C -0.347 174.534 174.900 -0.032 0.000 0.990 14 G CA 0.239 45.322 45.100 -0.029 0.000 0.671 14 G HN 0.523 nan 8.290 nan 0.000 0.521 15 E N -0.800 119.377 120.200 -0.037 0.000 2.343 15 E HA 0.474 2.509 4.350 -3.858 0.000 0.270 15 E C -0.085 176.485 176.600 -0.051 0.000 0.895 15 E CA -1.020 55.357 56.400 -0.039 0.000 0.767 15 E CB 2.019 31.698 29.700 -0.034 0.000 1.248 15 E HN 0.227 nan 8.360 nan 0.000 0.440 16 L N 2.610 123.802 121.223 -0.051 0.000 2.500 16 L HA 0.100 2.125 4.340 -3.858 0.000 0.272 16 L C -0.172 176.656 176.870 -0.071 0.000 1.149 16 L CA -0.187 54.614 54.840 -0.064 0.000 0.897 16 L CB -0.204 41.822 42.059 -0.056 0.000 1.178 16 L HN 0.627 nan 8.230 nan 0.000 0.473 17 c N 3.168 121.713 118.600 -0.093 0.000 2.614 17 c HA 0.508 2.763 4.570 -3.858 0.000 0.320 17 c C 1.061 175.076 174.090 -0.126 0.000 1.200 17 c CA -1.056 55.212 56.329 -0.103 0.000 1.700 17 c CB 1.103 43.543 42.510 -0.116 0.000 2.275 17 c HN 0.930 nan 8.230 nan 0.000 0.492 18 L N 1.834 122.987 121.223 -0.116 0.000 2.117 18 L HA 0.173 2.198 4.340 -3.858 0.000 0.200 18 L C 1.203 177.966 176.870 -0.178 0.000 1.110 18 L CA 0.856 55.621 54.840 -0.126 0.000 0.774 18 L CB -0.484 41.526 42.059 -0.083 0.000 0.934 18 L HN 0.953 nan 8.230 nan 0.000 0.456 19 N N -1.915 116.668 118.700 -0.195 0.000 2.478 19 N HA 0.101 2.527 4.740 -3.858 0.000 0.275 19 N C 0.329 175.653 175.510 -0.309 0.000 1.221 19 N CA -0.357 52.507 53.050 -0.309 0.000 0.979 19 N CB 1.072 39.303 38.487 -0.426 0.000 1.202 19 N HN -0.136 nan 8.380 nan 0.000 0.564 20 S N -1.049 114.397 115.700 -0.423 0.000 2.461 20 S HA 0.029 2.185 4.470 -3.858 0.000 0.228 20 S C 1.542 176.042 174.600 -0.168 0.000 1.005 20 S CA 0.457 58.428 58.200 -0.382 0.000 0.942 20 S CB -0.462 62.287 63.200 -0.751 0.000 0.776 20 S HN 0.734 nan 8.310 nan 0.000 0.514 21 A N 0.816 123.567 122.820 -0.114 0.000 2.252 21 A HA 0.090 2.095 4.320 -3.858 0.000 0.207 21 A C 1.788 179.381 177.584 0.015 0.000 1.194 21 A CA 0.281 52.327 52.037 0.016 0.000 0.809 21 A CB -0.245 18.842 19.000 0.147 0.000 0.814 21 A HN 0.487 nan 8.150 nan 0.000 0.482 22 Q N -1.273 118.509 119.800 -0.029 0.000 2.259 22 Q HA 0.060 2.085 4.340 -3.858 0.000 0.201 22 Q C 0.312 176.298 176.000 -0.023 0.000 0.938 22 Q CA 0.294 56.085 55.803 -0.020 0.000 0.872 22 Q CB 0.173 28.887 28.738 -0.040 0.000 0.971 22 Q HN 0.664 nan 8.270 nan 0.000 0.494 23 c N 1.443 120.021 118.600 -0.036 0.000 2.534 23 c HA 0.126 2.381 4.570 -3.858 0.000 0.385 23 c C 1.670 175.754 174.090 -0.010 0.000 1.264 23 c CA -0.492 55.821 56.329 -0.027 0.000 2.342 23 c CB 0.700 43.185 42.510 -0.041 0.000 2.564 23 c HN 0.449 nan 8.230 nan 0.000 0.603 24 K N 1.321 121.717 120.400 -0.006 0.000 2.002 24 K HA -0.101 1.904 4.320 -3.858 0.000 0.209 24 K C 0.997 177.600 176.600 0.006 0.000 1.048 24 K CA 1.520 57.808 56.287 0.001 0.000 0.930 24 K CB -0.233 32.267 32.500 -0.001 0.000 0.714 24 K HN 0.807 nan 8.250 nan 0.000 0.438 25 S N 2.122 117.823 115.700 0.002 0.000 2.416 25 S HA 0.072 2.227 4.470 -3.858 0.000 0.302 25 S C -0.026 174.583 174.600 0.016 0.000 1.120 25 S CA -0.790 57.416 58.200 0.009 0.000 1.067 25 S CB 0.297 63.499 63.200 0.002 0.000 1.057 25 S HN 0.127 nan 8.310 nan 0.000 0.518 26 N N 3.149 121.872 118.700 0.038 0.000 2.543 26 N HA 0.025 2.450 4.740 -3.858 0.000 0.289 26 N C -0.987 174.601 175.510 0.129 0.000 1.223 26 N CA -0.036 53.049 53.050 0.059 0.000 1.080 26 N CB -0.182 38.357 38.487 0.087 0.000 1.450 26 N HN 0.747 nan 8.380 nan 0.000 0.501 27 c N 5.199 123.821 118.600 0.038 0.000 3.238 27 c HA 0.225 2.480 4.570 -3.858 0.000 0.308 27 c C -0.024 174.014 174.090 -0.087 0.000 0.971 27 c CA -1.090 55.278 56.329 0.065 0.000 1.207 27 c CB -1.329 41.237 42.510 0.092 0.000 1.696 27 c HN 0.698 nan 8.230 nan 0.000 0.609 28 c N 5.204 123.645 118.600 -0.265 0.000 2.540 28 c HA 0.406 2.661 4.570 -3.858 0.000 0.377 28 c C 0.369 174.335 174.090 -0.208 0.000 1.274 28 c CA 0.442 56.625 56.329 -0.244 0.000 1.718 28 c CB -0.288 42.040 42.510 -0.303 0.000 2.391 28 c HN 0.824 nan 8.230 nan 0.000 0.565 29 Q N 4.277 124.001 119.800 -0.127 0.000 2.296 29 Q HA 0.199 2.224 4.340 -3.858 0.000 0.257 29 Q C -0.134 175.804 176.000 -0.105 0.000 0.942 29 Q CA 0.170 55.923 55.803 -0.083 0.000 0.939 29 Q CB 0.736 29.443 28.738 -0.052 0.000 1.198 29 Q HN 0.811 nan 8.270 nan 0.000 0.429 30 H N 3.671 122.594 119.070 -0.246 0.000 2.742 30 H HA 0.001 2.234 4.556 -3.872 0.000 0.302 30 H C 0.007 175.217 175.328 -0.198 0.000 1.069 30 H CA -0.175 55.675 56.048 -0.330 0.000 1.446 30 H CB 0.779 30.086 29.762 -0.759 0.000 1.462 30 H HN 0.562 nan 8.280 nan 0.000 0.499 31 D N 2.894 123.314 120.400 0.033 0.000 2.644 31 D HA -0.082 2.243 4.640 -3.858 0.000 0.252 31 D C -0.207 176.209 176.300 0.194 0.000 1.254 31 D CA 0.295 54.345 54.000 0.084 0.000 0.884 31 D CB -1.178 39.627 40.800 0.007 0.000 1.034 31 D HN 0.680 nan 8.370 nan 0.000 0.473 32 T N -2.403 112.337 114.554 0.310 0.000 2.702 32 T HA -0.283 1.752 4.350 -3.858 0.000 0.487 32 T C 0.682 175.571 174.700 0.315 0.000 0.797 32 T CA 0.188 62.484 62.100 0.327 0.000 2.578 32 T CB -2.382 66.608 68.868 0.204 0.000 1.695 32 T HN 0.489 nan 8.240 nan 0.000 0.564 33 I N 0.260 121.060 120.570 0.385 0.000 3.899 33 I HA -0.333 1.522 4.170 -3.858 0.000 0.144 33 I C 1.543 177.854 176.117 0.323 0.000 0.379 33 I CA 2.501 64.002 61.300 0.334 0.000 1.237 33 I CB -1.258 36.853 38.000 0.185 0.000 1.087 33 I HN 0.934 nan 8.210 nan 0.000 0.213 34 L N 1.669 123.028 121.223 0.227 0.000 2.131 34 L HA -0.112 1.913 4.340 -3.858 0.000 0.210 34 L C 1.932 178.825 176.870 0.039 0.000 1.092 34 L CA 2.478 57.386 54.840 0.112 0.000 0.759 34 L CB -0.360 41.741 42.059 0.070 0.000 0.903 34 L HN 1.061 nan 8.230 nan 0.000 0.435 35 S N -3.484 112.177 115.700 -0.065 0.000 2.765 35 S HA -0.241 1.914 4.470 -3.858 0.000 0.266 35 S C 0.247 174.649 174.600 -0.330 0.000 1.302 35 S CA 0.596 58.561 58.200 -0.393 0.000 1.274 35 S CB -2.945 60.148 63.200 -0.178 0.000 1.559 35 S HN 0.313 nan 8.310 nan 0.000 0.658 36 L N 3.731 124.835 121.223 -0.199 0.000 2.536 36 L HA 0.597 2.622 4.340 -3.858 0.000 0.282 36 L C -0.046 176.712 176.870 -0.186 0.000 1.174 36 L CA 0.457 55.206 54.840 -0.152 0.000 0.989 36 L CB -0.037 41.971 42.059 -0.085 0.000 1.311 36 L HN 0.387 nan 8.230 nan 0.000 0.455 37 S N 5.498 121.062 115.700 -0.227 0.000 2.480 37 S HA 0.602 2.758 4.470 -3.858 0.000 0.286 37 S C -0.182 174.327 174.600 -0.151 0.000 1.180 37 S CA -0.665 57.397 58.200 -0.229 0.000 1.075 37 S CB 1.373 64.390 63.200 -0.306 0.000 0.996 37 S HN 0.615 nan 8.310 nan 0.000 0.487 38 R N 1.570 121.996 120.500 -0.123 0.000 2.561 38 R HA 0.458 2.483 4.340 -3.858 0.000 0.297 38 R C -1.083 175.166 176.300 -0.085 0.000 0.969 38 R CA -0.549 55.497 56.100 -0.090 0.000 0.879 38 R CB 0.774 31.033 30.300 -0.069 0.000 1.178 38 R HN 0.690 nan 8.270 nan 0.000 0.445 39 c N 3.043 121.597 118.600 -0.077 0.000 2.676 39 c HA 0.568 2.824 4.570 -3.858 0.000 0.416 39 c C 0.794 174.856 174.090 -0.047 0.000 1.299 39 c CA 0.061 56.349 56.329 -0.068 0.000 2.048 39 c CB 0.245 42.718 42.510 -0.062 0.000 2.713 39 c HN 0.866 nan 8.230 nan 0.000 0.624 40 A N 2.580 125.378 122.820 -0.037 0.000 2.507 40 A HA 0.838 2.844 4.320 -3.858 0.000 0.284 40 A C -1.131 176.445 177.584 -0.013 0.000 1.281 40 A CA -0.429 51.593 52.037 -0.025 0.000 0.744 40 A CB 0.572 19.556 19.000 -0.026 0.000 1.332 40 A HN 0.648 nan 8.150 nan 0.000 0.454 41 L N 0.605 121.821 121.223 -0.013 0.000 2.387 41 L HA 0.423 2.449 4.340 -3.858 0.000 0.266 41 L C 0.473 177.340 176.870 -0.006 0.000 1.059 41 L CA -0.292 54.543 54.840 -0.008 0.000 0.801 41 L CB 1.532 43.582 42.059 -0.014 0.000 1.223 41 L HN 0.985 nan 8.230 nan 0.000 0.456 42 K N 1.258 121.655 120.400 -0.005 0.000 2.219 42 K HA 0.508 2.514 4.320 -3.858 0.000 0.258 42 K C -0.332 176.248 176.600 -0.034 0.000 1.008 42 K CA -0.550 55.728 56.287 -0.014 0.000 0.928 42 K CB 0.611 33.106 32.500 -0.009 0.000 0.983 42 K HN 0.555 nan 8.250 nan 0.000 0.484 43 A N 2.432 125.221 122.820 -0.051 0.000 2.351 43 A HA 0.264 2.270 4.320 -3.858 0.000 0.257 43 A C -0.256 177.291 177.584 -0.062 0.000 1.087 43 A CA -0.531 51.468 52.037 -0.063 0.000 0.798 43 A CB 0.281 19.232 19.000 -0.082 0.000 1.033 43 A HN 0.814 nan 8.150 nan 0.000 0.488 44 R N -0.032 120.428 120.500 -0.067 0.000 2.856 44 R HA 0.335 2.360 4.340 -3.858 0.000 0.258 44 R C -0.258 175.979 176.300 -0.105 0.000 1.066 44 R CA -0.787 55.271 56.100 -0.070 0.000 1.045 44 R CB 1.029 31.296 30.300 -0.054 0.000 1.178 44 R HN 0.901 nan 8.270 nan 0.000 0.499 45 E N 1.581 121.710 120.200 -0.117 0.000 2.558 45 E HA -0.193 1.842 4.350 -3.858 0.000 0.255 45 E C -0.407 176.066 176.600 -0.212 0.000 0.968 45 E CA 0.614 56.897 56.400 -0.195 0.000 0.939 45 E CB 0.109 29.727 29.700 -0.137 0.000 0.921 45 E HN 0.500 nan 8.360 nan 0.000 0.477 46 N N 1.445 119.930 118.700 -0.358 0.000 2.925 46 N HA -0.186 2.239 4.740 -3.858 0.000 0.244 46 N C -0.828 174.617 175.510 -0.109 0.000 1.000 46 N CA 1.028 53.950 53.050 -0.213 0.000 0.895 46 N CB -1.205 37.231 38.487 -0.083 0.000 1.119 46 N HN 0.339 nan 8.380 nan 0.000 0.569 47 S N 0.114 115.745 115.700 -0.116 0.000 2.593 47 S HA 0.334 2.489 4.470 -3.858 0.000 0.297 47 S C -0.144 174.416 174.600 -0.066 0.000 1.112 47 S CA -0.522 57.633 58.200 -0.076 0.000 1.043 47 S CB 1.576 64.729 63.200 -0.078 0.000 1.054 47 S HN 0.118 nan 8.310 nan 0.000 0.516 48 E N 1.419 121.583 120.200 -0.059 0.000 2.376 48 E HA 0.275 2.310 4.350 -3.858 0.000 0.266 48 E C -0.401 176.122 176.600 -0.128 0.000 1.009 48 E CA -0.069 56.294 56.400 -0.061 0.000 0.902 48 E CB 0.242 29.893 29.700 -0.083 0.000 0.972 48 E HN 0.674 nan 8.360 nan 0.000 0.439 49 c N 0.849 119.403 118.600 -0.077 0.000 2.698 49 c HA 0.551 2.806 4.570 -3.858 0.000 0.309 49 c C 0.166 174.239 174.090 -0.028 0.000 1.186 49 c CA -1.142 55.127 56.329 -0.101 0.000 1.474 49 c CB 1.222 43.690 42.510 -0.071 0.000 2.020 49 c HN 0.597 nan 8.230 nan 0.000 0.474 50 S N 1.298 116.933 115.700 -0.107 0.000 2.455 50 S HA 0.491 2.647 4.470 -3.858 0.000 0.278 50 S C 1.168 175.635 174.600 -0.222 0.000 1.216 50 S CA 0.268 58.393 58.200 -0.126 0.000 1.055 50 S CB 0.619 63.647 63.200 -0.288 0.000 0.939 50 S HN 1.510 nan 8.310 nan 0.000 0.494 51 A N 5.310 128.046 122.820 -0.141 0.000 1.968 51 A HA 0.202 2.207 4.320 -3.858 0.000 0.217 51 A C 0.549 178.129 177.584 -0.008 0.000 1.169 51 A CA 0.641 52.658 52.037 -0.033 0.000 0.638 51 A CB -0.448 18.602 19.000 0.084 0.000 0.812 51 A HN 0.913 nan 8.150 nan 0.000 0.446 52 F N -0.653 119.292 119.950 -0.008 0.000 2.470 52 F HA 0.693 2.978 4.527 -3.737 0.000 0.329 52 F C -0.109 175.661 175.800 -0.050 0.000 1.072 52 F CA -0.655 57.337 58.000 -0.012 0.000 0.989 52 F CB 0.972 39.980 39.000 0.012 0.000 1.193 52 F HN -0.053 nan 8.300 nan 0.000 0.481 53 T N 1.755 116.341 114.554 0.053 0.000 2.876 53 T HA 0.673 2.708 4.350 -3.858 0.000 0.289 53 T C -0.481 174.371 174.700 0.253 0.000 1.014 53 T CA -0.837 61.264 62.100 0.002 0.000 0.986 53 T CB 1.587 70.387 68.868 -0.112 0.000 1.021 53 T HN 1.022 nan 8.240 nan 0.000 0.458 54 L N 0.352 121.778 121.223 0.338 0.000 2.751 54 L HA 0.733 2.758 4.340 -3.858 0.000 0.241 54 L C -0.040 176.993 176.870 0.273 0.000 1.146 54 L CA -1.313 53.711 54.840 0.306 0.000 0.879 54 L CB 0.313 42.552 42.059 0.299 0.000 1.687 54 L HN 0.659 nan 8.230 nan 0.000 0.527 55 Y N 0.530 120.925 120.300 0.157 0.000 2.817 55 Y HA 0.695 2.940 4.550 -3.841 0.000 0.339 55 Y C -0.011 175.924 175.900 0.059 0.000 1.281 55 Y CA -0.036 58.124 58.100 0.099 0.000 1.564 55 Y CB -0.259 38.244 38.460 0.072 0.000 1.628 55 Y HN 0.880 nan 8.280 nan 0.000 0.489 56 G N 0.853 109.415 108.800 -0.397 0.000 2.356 56 G HA2 0.284 1.930 3.960 -3.858 0.000 0.281 56 G HA3 0.284 1.930 3.960 -3.858 0.000 0.281 56 G C -1.842 172.788 174.900 -0.450 0.000 1.246 56 G CA -0.527 44.339 45.100 -0.390 0.000 0.889 56 G HN 0.167 nan 8.290 nan 0.000 0.486 57 V N 0.730 120.463 119.914 -0.302 0.000 2.732 57 V HA 0.510 2.315 4.120 -3.858 0.000 0.297 57 V C -0.736 175.290 176.094 -0.114 0.000 1.060 57 V CA -0.280 61.821 62.300 -0.332 0.000 1.038 57 V CB 0.820 32.524 31.823 -0.197 0.000 1.003 57 V HN 0.478 nan 8.190 nan 0.000 0.481 58 Y N 2.666 122.929 120.300 -0.060 0.000 2.377 58 Y HA 0.469 4.975 4.550 -0.073 0.000 0.339 58 Y C 0.421 176.263 175.900 -0.097 0.000 1.011 58 Y CA -1.735 56.340 58.100 -0.041 0.000 1.093 58 Y CB 0.821 39.247 38.460 -0.056 0.000 1.201 58 Y HN 0.509 nan 8.280 nan 0.000 0.455 59 Y N 0.430 120.808 120.300 0.130 0.000 2.286 59 Y HA 0.068 2.288 4.550 -3.884 0.000 0.293 59 Y C 0.592 176.356 175.900 -0.226 0.000 1.124 59 Y CA 1.066 59.167 58.100 0.001 0.000 1.178 59 Y CB 0.499 39.027 38.460 0.113 0.000 1.010 59 Y HN 0.109 nan 8.280 nan 0.000 0.536 60 K N -0.013 120.245 120.400 -0.237 0.000 2.613 60 K HA 0.269 2.275 4.320 -3.858 0.000 0.248 60 K C -1.056 175.420 176.600 -0.207 0.000 0.959 60 K CA -0.531 55.522 56.287 -0.390 0.000 0.855 60 K CB 1.265 33.234 32.500 -0.885 0.000 1.143 60 K HN -0.028 nan 8.250 nan 0.000 0.437 61 c N 4.174 122.714 118.600 -0.099 0.000 2.703 61 c HA 0.143 2.398 4.570 -3.858 0.000 0.411 61 c C -1.255 172.740 174.090 -0.159 0.000 1.290 61 c CA -0.570 55.716 56.329 -0.072 0.000 2.054 61 c CB -0.313 42.216 42.510 0.031 0.000 2.732 61 c HN 0.600 nan 8.230 nan 0.000 0.650 62 P HA 0.140 nan 4.420 nan 0.000 0.273 62 P C -0.516 176.728 177.300 -0.094 0.000 1.250 62 P CA -0.225 62.773 63.100 -0.169 0.000 0.793 62 P CB 0.302 31.877 31.700 -0.209 0.000 1.011 63 c N 0.477 119.034 118.600 -0.072 0.000 2.649 63 c HA 0.142 2.397 4.570 -3.858 0.000 0.377 63 c C 1.565 175.632 174.090 -0.037 0.000 1.321 63 c CA -0.258 56.039 56.329 -0.053 0.000 2.368 63 c CB -0.809 41.675 42.510 -0.042 0.000 2.597 63 c HN 0.652 nan 8.230 nan 0.000 0.678 64 E N 1.552 121.732 120.200 -0.034 0.000 2.416 64 E HA 0.086 2.121 4.350 -3.858 0.000 0.254 64 E C 0.002 176.593 176.600 -0.014 0.000 1.241 64 E CA -0.592 55.795 56.400 -0.022 0.000 0.969 64 E CB 0.478 30.163 29.700 -0.025 0.000 0.999 64 E HN 0.588 nan 8.360 nan 0.000 0.481 65 R N -0.033 120.462 120.500 -0.008 0.000 2.446 65 R HA 0.087 2.112 4.340 -3.858 0.000 0.314 65 R C 0.679 176.978 176.300 -0.002 0.000 1.003 65 R CA 1.345 57.443 56.100 -0.003 0.000 1.018 65 R CB -0.487 29.813 30.300 -0.000 0.000 0.945 65 R HN 0.875 nan 8.270 nan 0.000 0.419 66 G N 3.146 111.947 108.800 0.002 0.000 2.234 66 G HA2 -0.263 1.383 3.960 -3.858 0.000 0.235 66 G HA3 -0.263 1.383 3.960 -3.858 0.000 0.235 66 G C -0.425 174.479 174.900 0.007 0.000 0.997 66 G CA -0.107 44.996 45.100 0.005 0.000 0.623 66 G HN 0.469 nan 8.290 nan 0.000 0.514 67 L N 1.073 122.297 121.223 0.002 0.000 2.325 67 L HA 0.775 2.800 4.340 -3.858 0.000 0.278 67 L C 0.737 177.612 176.870 0.008 0.000 1.023 67 L CA -0.205 54.638 54.840 0.004 0.000 0.811 67 L CB 1.963 44.011 42.059 -0.018 0.000 1.249 67 L HN 0.121 nan 8.230 nan 0.000 0.431 68 T N 1.013 115.582 114.554 0.026 0.000 2.934 68 T HA 0.267 2.302 4.350 -3.858 0.000 0.283 68 T C -0.711 174.008 174.700 0.033 0.000 1.005 68 T CA -0.346 61.772 62.100 0.030 0.000 1.041 68 T CB 0.784 69.678 68.868 0.043 0.000 1.042 68 T HN 0.663 nan 8.240 nan 0.000 0.505 69 c N 3.867 122.482 118.600 0.025 0.000 2.303 69 c HA 0.479 2.735 4.570 -3.858 0.000 0.341 69 c C 0.542 174.667 174.090 0.058 0.000 1.244 69 c CA -0.576 55.771 56.329 0.029 0.000 1.765 69 c CB -0.903 41.607 42.510 -0.000 0.000 2.379 69 c HN 0.935 nan 8.230 nan 0.000 0.530 70 E N 3.222 123.475 120.200 0.087 0.000 2.028 70 E HA 0.331 2.367 4.350 -3.858 0.000 0.275 70 E C 0.680 177.325 176.600 0.073 0.000 1.171 70 E CA -0.032 56.419 56.400 0.085 0.000 1.186 70 E CB -0.055 29.718 29.700 0.122 0.000 1.256 70 E HN 0.839 nan 8.360 nan 0.000 0.474 71 G N 3.151 111.991 108.800 0.067 0.000 3.209 71 G HA2 0.013 1.658 3.960 -3.858 0.000 0.274 71 G HA3 0.013 1.658 3.960 -3.858 0.000 0.274 71 G C 0.197 175.127 174.900 0.051 0.000 0.850 71 G CA -0.395 44.746 45.100 0.069 0.000 1.907 71 G HN 0.406 nan 8.290 nan 0.000 0.591 72 D N 0.051 120.474 120.400 0.038 0.000 2.277 72 D HA 0.051 2.376 4.640 -3.858 0.000 0.209 72 D C 1.607 177.915 176.300 0.012 0.000 0.970 72 D CA 0.596 54.609 54.000 0.022 0.000 0.874 72 D CB 0.908 41.718 40.800 0.016 0.000 0.982 72 D HN 0.350 nan 8.370 nan 0.000 0.504 73 K N -0.448 119.959 120.400 0.011 0.000 2.938 73 K HA 0.015 2.020 4.320 -3.858 0.000 0.266 73 K C -0.341 176.252 176.600 -0.012 0.000 2.385 73 K CA 0.305 56.590 56.287 -0.003 0.000 1.352 73 K CB 0.259 32.758 32.500 -0.002 0.000 2.647 73 K HN -0.200 nan 8.250 nan 0.000 0.385 74 S N 0.631 116.330 115.700 -0.002 0.000 3.491 74 S HA -0.208 1.947 4.470 -3.858 0.000 0.371 74 S C -0.125 174.451 174.600 -0.040 0.000 0.980 74 S CA 0.843 59.040 58.200 -0.005 0.000 1.204 74 S CB -1.127 62.083 63.200 0.017 0.000 0.915 74 S HN 0.349 nan 8.310 nan 0.000 0.482 75 L N 1.047 122.249 121.223 -0.035 0.000 2.637 75 L HA 0.487 2.512 4.340 -3.858 0.000 0.241 75 L C -0.001 176.852 176.870 -0.028 0.000 1.398 75 L CA -0.050 54.763 54.840 -0.046 0.000 0.895 75 L CB 1.409 43.436 42.059 -0.052 0.000 1.183 75 L HN 0.197 nan 8.230 nan 0.000 0.497 76 V N 3.611 123.514 119.914 -0.019 0.000 2.008 76 V HA 0.510 2.316 4.120 -3.858 0.000 0.262 76 V C 0.919 177.006 176.094 -0.012 0.000 1.580 76 V CA 0.673 62.968 62.300 -0.010 0.000 1.515 76 V CB -0.601 31.222 31.823 -0.000 0.000 1.474 76 V HN 0.853 nan 8.190 nan 0.000 0.504 77 G N 3.926 112.716 108.800 -0.017 0.000 2.734 77 G HA2 -0.182 1.463 3.960 -3.858 0.000 0.277 77 G HA3 -0.182 1.463 3.960 -3.858 0.000 0.277 77 G C -0.066 174.818 174.900 -0.026 0.000 1.099 77 G CA 0.160 45.249 45.100 -0.018 0.000 1.218 77 G HN 0.782 nan 8.290 nan 0.000 0.554 78 S N 0.768 116.447 115.700 -0.036 0.000 2.430 78 S HA 0.548 2.704 4.470 -3.858 0.000 0.289 78 S C 1.164 175.736 174.600 -0.047 0.000 1.143 78 S CA -0.571 57.599 58.200 -0.051 0.000 1.067 78 S CB 1.478 64.636 63.200 -0.069 0.000 0.964 78 S HN 0.531 nan 8.310 nan 0.000 0.485 79 I N 2.884 123.426 120.570 -0.046 0.000 3.345 79 I HA 0.111 1.967 4.170 -3.858 0.000 0.258 79 I C 0.918 177.002 176.117 -0.054 0.000 1.134 79 I CA 0.904 62.180 61.300 -0.040 0.000 1.457 79 I CB -0.298 37.687 38.000 -0.025 0.000 1.425 79 I HN 0.448 nan 8.210 nan 0.000 0.461 80 T N 3.266 117.782 114.554 -0.063 0.000 2.732 80 T HA 0.077 2.112 4.350 -3.858 0.000 0.287 80 T C 0.678 175.288 174.700 -0.150 0.000 0.993 80 T CA -0.438 61.607 62.100 -0.091 0.000 0.966 80 T CB -0.003 68.822 68.868 -0.071 0.000 1.047 80 T HN 0.394 nan 8.240 nan 0.000 0.527 81 N N 1.006 119.571 118.700 -0.225 0.000 3.127 81 N HA -0.008 2.417 4.740 -3.858 0.000 0.317 81 N C -0.482 174.780 175.510 -0.414 0.000 1.242 81 N CA -0.373 52.489 53.050 -0.314 0.000 1.203 81 N CB -0.377 37.885 38.487 -0.374 0.000 1.462 81 N HN 0.517 nan 8.380 nan 0.000 0.546 82 T N -1.172 113.169 114.554 -0.355 0.000 3.253 82 T HA 0.221 2.256 4.350 -3.858 0.000 0.391 82 T C -0.553 173.848 174.700 -0.498 0.000 1.527 82 T CA -0.956 60.906 62.100 -0.397 0.000 1.268 82 T CB 0.300 69.115 68.868 -0.088 0.000 1.126 82 T HN 0.360 nan 8.240 nan 0.000 0.620 83 N N 2.940 121.066 118.700 -0.957 0.000 2.621 83 N HA 0.378 2.803 4.740 -3.858 0.000 0.271 83 N C -1.881 173.175 175.510 -0.757 0.000 1.181 83 N CA -0.325 52.369 53.050 -0.594 0.000 0.805 83 N CB 1.100 39.391 38.487 -0.327 0.000 1.351 83 N HN 0.379 nan 8.380 nan 0.000 0.539 84 F N 0.044 119.992 119.950 -0.003 0.000 2.599 84 F HA 0.585 2.782 4.527 -3.882 0.000 0.311 84 F C 1.026 176.825 175.800 -0.002 0.000 1.076 84 F CA -0.719 57.271 58.000 -0.016 0.000 0.937 84 F CB 1.556 40.538 39.000 -0.030 0.000 1.282 84 F HN 0.207 nan 8.300 nan 0.000 0.460 85 G N 1.302 110.212 108.800 0.183 0.000 2.535 85 G HA2 0.628 2.274 3.960 -3.858 0.000 0.303 85 G HA3 0.628 2.274 3.960 -3.858 0.000 0.303 85 G C -0.979 173.982 174.900 0.102 0.000 1.237 85 G CA -0.579 44.592 45.100 0.117 0.000 0.986 85 G HN 0.408 nan 8.290 nan 0.000 0.494 86 I N -0.287 120.347 120.570 0.107 0.000 2.441 86 I HA 0.243 2.099 4.170 -3.858 0.000 0.295 86 I C 0.010 176.161 176.117 0.058 0.000 0.994 86 I CA -0.816 60.535 61.300 0.085 0.000 1.144 86 I CB 1.336 39.432 38.000 0.159 0.000 1.314 86 I HN 0.248 nan 8.210 nan 0.000 0.445 87 c N 6.216 124.761 118.600 -0.092 0.000 2.627 87 c HA 0.269 2.524 4.570 -3.858 0.000 0.404 87 c C 0.461 174.334 174.090 -0.362 0.000 1.340 87 c CA 0.099 56.343 56.329 -0.141 0.000 1.758 87 c CB -1.421 41.005 42.510 -0.140 0.000 2.501 87 c HN 0.611 nan 8.230 nan 0.000 0.588 88 H N 1.338 120.407 119.070 -0.002 0.000 2.985 88 H HA 0.223 2.464 4.556 -3.858 0.000 0.360 88 H C -0.633 174.695 175.328 -0.000 0.000 1.221 88 H CA -0.592 55.456 56.048 -0.000 0.000 1.121 88 H CB 1.396 31.160 29.762 0.002 0.000 1.854 88 H HN 0.529 nan 8.280 nan 0.000 0.551 89 N N 1.095 119.867 118.700 0.121 0.000 3.034 89 N HA 0.179 2.604 4.740 -3.858 0.000 0.265 89 N C 0.226 175.770 175.510 0.057 0.000 1.166 89 N CA -0.049 53.039 53.050 0.062 0.000 1.081 89 N CB 0.130 38.644 38.487 0.045 0.000 1.378 89 N HN 0.209 nan 8.380 nan 0.000 0.520 90 V N 0.508 120.455 119.914 0.055 0.000 2.908 90 V HA 0.267 2.072 4.120 -3.858 0.000 0.240 90 V C 1.555 177.665 176.094 0.027 0.000 1.117 90 V CA 0.520 62.843 62.300 0.038 0.000 1.133 90 V CB 0.058 31.906 31.823 0.041 0.000 0.857 90 V HN 0.563 nan 8.190 nan 0.000 0.478 91 G N 0.659 109.475 108.800 0.026 0.000 3.197 91 G HA2 0.180 1.825 3.960 -3.858 0.000 0.257 91 G HA3 0.180 1.825 3.960 -3.858 0.000 0.257 91 G C 0.858 175.767 174.900 0.015 0.000 0.835 91 G CA -0.004 45.108 45.100 0.019 0.000 2.001 91 G HN 0.071 nan 8.290 nan 0.000 0.625 92 R N -0.433 120.076 120.500 0.015 0.000 2.789 92 R HA 0.250 2.276 4.340 -3.858 0.000 0.166 92 R C 0.304 176.611 176.300 0.011 0.000 0.957 92 R CA 0.738 56.845 56.100 0.012 0.000 1.084 92 R CB 0.293 30.601 30.300 0.013 0.000 1.312 92 R HN 0.339 nan 8.270 nan 0.000 0.546 93 S N 0.000 115.706 115.700 0.011 0.000 2.498 93 S HA 0.000 2.155 4.470 -3.858 0.000 0.327 93 S CA 0.000 58.205 58.200 0.009 0.000 1.107 93 S CB 0.000 63.205 63.200 0.008 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517