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 2dtt_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHXXXXX XXXXXVHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.611 123.026 120.400 0.026 0.000 2.324 2 K HA 0.778 5.098 4.320 -0.001 0.000 0.253 2 K C -0.568 176.053 176.600 0.034 0.000 0.932 2 K CA -0.647 55.659 56.287 0.032 0.000 0.799 2 K CB 2.345 34.867 32.500 0.037 0.000 1.154 2 K HN 0.744 nan 8.250 nan 0.000 0.425 3 S N 2.502 118.224 115.700 0.036 0.000 2.513 3 S HA 0.710 5.180 4.470 -0.001 0.000 0.299 3 S C -0.641 173.990 174.600 0.051 0.000 1.087 3 S CA -1.116 57.108 58.200 0.039 0.000 1.012 3 S CB 1.799 65.015 63.200 0.027 0.000 1.044 3 S HN 0.592 nan 8.310 nan 0.000 0.485 4 R N 0.672 121.210 120.500 0.064 0.000 2.740 4 R HA 0.677 5.017 4.340 -0.001 0.000 0.273 4 R C -0.821 175.545 176.300 0.109 0.000 0.998 4 R CA -0.791 55.357 56.100 0.081 0.000 0.900 4 R CB 1.559 31.910 30.300 0.086 0.000 1.223 4 R HN 0.878 nan 8.270 nan 0.000 0.466 5 I N -1.005 119.647 120.570 0.138 0.000 2.525 5 I HA 0.657 4.827 4.170 -0.001 0.000 0.301 5 I C -0.714 175.531 176.117 0.214 0.000 0.992 5 I CA -0.828 60.613 61.300 0.235 0.000 1.162 5 I CB 1.487 39.657 38.000 0.283 0.000 1.332 5 I HN 0.416 nan 8.210 nan 0.000 0.458 6 I N 5.473 126.170 120.570 0.213 0.000 2.569 6 I HA 0.587 4.756 4.170 -0.001 0.000 0.296 6 I C -0.652 175.503 176.117 0.063 0.000 1.028 6 I CA -1.143 60.232 61.300 0.126 0.000 1.082 6 I CB 2.213 40.268 38.000 0.091 0.000 1.264 6 I HN 0.561 nan 8.210 nan 0.000 0.429 7 V N 2.389 122.345 119.914 0.070 0.000 2.709 7 V HA 0.662 4.782 4.120 -0.001 0.000 0.308 7 V C -0.673 175.461 176.094 0.066 0.000 1.062 7 V CA -0.770 61.548 62.300 0.030 0.000 0.901 7 V CB 1.844 33.707 31.823 0.067 0.000 1.003 7 V HN 0.734 nan 8.190 nan 0.000 0.425 8 R N 1.852 122.382 120.500 0.050 0.000 2.514 8 R HA 0.840 5.179 4.340 -0.001 0.000 0.301 8 R C -0.515 175.852 176.300 0.112 0.000 0.962 8 R CA -0.340 55.821 56.100 0.102 0.000 0.882 8 R CB 2.192 32.545 30.300 0.088 0.000 1.143 8 R HN 0.983 nan 8.270 nan 0.000 0.452 9 T N -0.122 114.529 114.554 0.161 0.000 2.816 9 T HA 0.492 4.842 4.350 -0.001 0.000 0.299 9 T C -1.491 173.315 174.700 0.176 0.000 1.230 9 T CA -0.457 61.737 62.100 0.158 0.000 1.007 9 T CB 1.859 70.822 68.868 0.159 0.000 1.289 9 T HN 0.437 nan 8.240 nan 0.000 0.508 10 S N 0.841 116.619 115.700 0.130 0.000 2.564 10 S HA 0.910 5.380 4.470 -0.001 0.000 0.274 10 S C -1.872 172.788 174.600 0.100 0.000 1.124 10 S CA -0.694 57.490 58.200 -0.028 0.000 0.869 10 S CB 0.870 63.953 63.200 -0.195 0.000 1.105 10 S HN 0.770 nan 8.310 nan 0.000 0.472 11 F N 0.255 120.189 119.950 -0.026 0.000 2.678 11 F HA 0.752 5.279 4.527 -0.001 0.000 0.308 11 F C -1.556 174.315 175.800 0.118 0.000 1.118 11 F CA -1.039 56.992 58.000 0.051 0.000 0.959 11 F CB 0.552 39.593 39.000 0.068 0.000 1.305 11 F HN 0.387 nan 8.300 nan 0.000 0.443 12 D N 1.419 122.038 120.400 0.365 0.000 2.198 12 D HA 0.816 5.456 4.640 -0.001 0.000 0.247 12 D C -0.836 175.734 176.300 0.450 0.000 1.010 12 D CA -0.255 53.920 54.000 0.292 0.000 0.880 12 D CB 2.008 42.909 40.800 0.169 0.000 1.209 12 D HN 1.010 nan 8.370 nan 0.000 0.451 13 A N 0.519 123.602 122.820 0.439 0.000 2.608 13 A HA 0.812 5.132 4.320 -0.001 0.000 0.292 13 A C -1.683 176.138 177.584 0.395 0.000 1.066 13 A CA -0.674 51.604 52.037 0.402 0.000 0.676 13 A CB 1.209 20.476 19.000 0.445 0.000 1.277 13 A HN 0.617 nan 8.150 nan 0.000 0.413 14 A N 0.338 123.334 122.820 0.293 0.000 2.356 14 A HA 1.031 5.350 4.320 -0.001 0.000 0.323 14 A C -0.487 177.332 177.584 0.392 0.000 1.119 14 A CA 0.202 52.408 52.037 0.281 0.000 0.790 14 A CB 0.810 19.876 19.000 0.109 0.000 1.273 14 A HN 2.336 nan 8.150 nan 0.000 0.452 27 H N 1.601 120.618 119.070 -0.090 0.000 3.112 27 H HA 0.696 5.252 4.556 -0.001 0.000 0.347 27 H C 0.106 175.372 175.328 -0.103 0.000 1.188 27 H CA 0.536 56.503 56.048 -0.134 0.000 1.240 27 H CB 2.057 31.676 29.762 -0.238 0.000 1.920 27 H HN 1.536 nan 8.280 nan 0.000 0.535 28 G N 2.120 110.500 108.800 -0.699 0.000 2.491 28 G HA2 0.384 4.344 3.960 -0.001 0.000 0.238 28 G HA3 0.384 4.344 3.960 -0.001 0.000 0.238 28 G C -0.967 173.630 174.900 -0.505 0.000 1.277 28 G CA 0.178 44.999 45.100 -0.465 0.000 0.851 28 G HN 0.782 nan 8.290 nan 0.000 0.573 29 H N -0.675 118.299 119.070 -0.160 0.000 3.087 29 H HA 0.280 4.836 4.556 0.000 0.000 0.348 29 H C -0.807 174.337 175.328 -0.306 0.000 1.092 29 H CA -0.762 55.139 56.048 -0.245 0.000 1.285 29 H CB 1.923 31.521 29.762 -0.273 0.000 1.875 29 H HN 0.539 nan 8.280 nan 0.000 0.512 30 T N 4.391 118.824 114.554 -0.201 0.000 2.744 30 T HA 0.272 4.621 4.350 -0.001 0.000 0.291 30 T C -0.611 173.690 174.700 -0.665 0.000 0.957 30 T CA -0.315 61.576 62.100 -0.349 0.000 1.002 30 T CB 0.013 68.711 68.868 -0.283 0.000 0.919 30 T HN 0.171 nan 8.240 nan 0.000 0.468 31 F N 2.827 122.340 119.950 -0.729 0.000 2.421 31 F HA 0.575 5.101 4.527 -0.002 0.000 0.337 31 F C -0.208 175.051 175.800 -0.902 0.000 1.105 31 F CA -1.145 56.385 58.000 -0.784 0.000 1.049 31 F CB 0.966 39.244 39.000 -1.204 0.000 1.139 31 F HN 0.458 nan 8.300 nan 0.000 0.479 32 F N 4.279 124.259 119.950 0.050 0.000 2.449 32 F HA 0.507 5.033 4.527 -0.001 0.000 0.342 32 F C -0.521 175.429 175.800 0.250 0.000 1.127 32 F CA -0.910 57.159 58.000 0.115 0.000 0.975 32 F CB 1.421 40.472 39.000 0.086 0.000 1.146 32 F HN 0.175 nan 8.300 nan 0.000 0.444 33 L N 3.528 124.953 121.223 0.337 0.000 2.317 33 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 33 L C -0.651 176.390 176.870 0.285 0.000 1.024 33 L CA -0.354 54.679 54.840 0.322 0.000 0.810 33 L CB 1.624 43.881 42.059 0.331 0.000 1.240 33 L HN 0.699 nan 8.230 nan 0.000 0.427 34 E N 3.754 124.110 120.200 0.260 0.000 2.224 34 E HA 0.625 4.974 4.350 -0.001 0.000 0.265 34 E C -1.961 174.743 176.600 0.173 0.000 0.878 34 E CA -0.715 55.812 56.400 0.212 0.000 0.759 34 E CB 1.925 31.770 29.700 0.241 0.000 1.164 34 E HN 0.497 nan 8.360 nan 0.000 0.414 35 V N 2.631 122.633 119.914 0.147 0.000 2.588 35 V HA 0.704 4.824 4.120 -0.001 0.000 0.304 35 V C -0.569 175.600 176.094 0.125 0.000 1.042 35 V CA -0.697 61.683 62.300 0.133 0.000 0.877 35 V CB 1.535 33.423 31.823 0.108 0.000 0.996 35 V HN 0.775 nan 8.190 nan 0.000 0.425 36 A N 6.266 129.164 122.820 0.130 0.000 2.304 36 A HA 0.864 5.183 4.320 -0.001 0.000 0.314 36 A C -0.888 176.759 177.584 0.106 0.000 1.187 36 A CA -0.454 51.656 52.037 0.122 0.000 0.810 36 A CB 0.620 19.694 19.000 0.124 0.000 1.183 36 A HN 0.585 nan 8.150 nan 0.000 0.487 37 I N 2.007 122.634 120.570 0.095 0.000 2.378 37 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 37 I C 0.308 176.466 176.117 0.070 0.000 0.992 37 I CA -0.250 61.091 61.300 0.068 0.000 1.154 37 I CB 1.325 39.361 38.000 0.060 0.000 1.315 37 I HN 0.843 nan 8.210 nan 0.000 0.448 38 E N 3.586 123.820 120.200 0.058 0.000 2.214 38 E HA 0.742 5.092 4.350 -0.001 0.000 0.274 38 E C -0.356 176.274 176.600 0.050 0.000 0.977 38 E CA -0.551 55.884 56.400 0.058 0.000 0.827 38 E CB 2.126 31.863 29.700 0.061 0.000 1.130 38 E HN 0.869 nan 8.360 nan 0.000 0.394 39 G N 2.192 111.023 108.800 0.051 0.000 2.349 39 G HA2 0.141 4.101 3.960 -0.001 0.000 0.294 39 G HA3 0.141 4.101 3.960 -0.001 0.000 0.294 39 G C -1.508 173.421 174.900 0.048 0.000 1.380 39 G CA -0.881 44.253 45.100 0.056 0.000 0.811 39 G HN 0.479 nan 8.290 nan 0.000 0.519 40 E N -0.295 119.934 120.200 0.048 0.000 2.313 40 E HA 0.473 4.823 4.350 -0.001 0.000 0.276 40 E C 0.298 176.910 176.600 0.021 0.000 1.031 40 E CA -0.326 56.093 56.400 0.031 0.000 0.857 40 E CB 1.089 30.805 29.700 0.026 0.000 1.040 40 E HN 0.348 nan 8.360 nan 0.000 0.408 41 I N 4.827 125.405 120.570 0.013 0.000 2.406 41 I HA 0.055 4.225 4.170 -0.001 0.000 0.293 41 I C 0.096 176.217 176.117 0.007 0.000 1.101 41 I CA 0.265 61.568 61.300 0.006 0.000 1.334 41 I CB 0.001 37.994 38.000 -0.012 0.000 1.421 41 I HN 0.167 nan 8.210 nan 0.000 0.513 42 K N 5.459 125.871 120.400 0.020 0.000 2.323 42 K HA 0.305 4.624 4.320 -0.001 0.000 0.259 42 K C 0.184 176.817 176.600 0.055 0.000 0.947 42 K CA -0.754 55.539 56.287 0.011 0.000 0.819 42 K CB 1.497 33.980 32.500 -0.028 0.000 1.109 42 K HN 0.522 nan 8.250 nan 0.000 0.429 43 N N 1.486 120.215 118.700 0.049 0.000 2.782 43 N HA -0.240 4.500 4.740 -0.001 0.000 0.251 43 N C 0.523 176.145 175.510 0.187 0.000 1.101 43 N CA 1.034 54.141 53.050 0.095 0.000 0.764 43 N CB -0.673 37.862 38.487 0.080 0.000 1.122 43 N HN 1.079 nan 8.380 nan 0.000 0.561 44 G N -2.794 106.047 108.800 0.068 0.000 2.176 44 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 44 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 44 G C -0.377 174.339 174.900 -0.307 0.000 0.979 44 G CA 0.591 45.625 45.100 -0.110 0.000 0.641 44 G HN 0.462 nan 8.290 nan 0.000 0.530 45 Y N -1.786 118.466 120.300 -0.080 0.000 2.545 45 Y HA 0.625 5.174 4.550 -0.001 0.000 0.348 45 Y C 0.953 176.801 175.900 -0.087 0.000 1.002 45 Y CA -0.642 57.391 58.100 -0.112 0.000 1.039 45 Y CB 1.961 40.343 38.460 -0.129 0.000 1.271 45 Y HN -0.065 nan 8.280 nan 0.000 0.467 46 V N 0.950 120.899 119.914 0.058 0.000 2.795 46 V HA 0.237 4.356 4.120 -0.001 0.000 0.243 46 V C 0.110 176.229 176.094 0.042 0.000 1.069 46 V CA 0.818 63.140 62.300 0.038 0.000 1.089 46 V CB 0.206 32.044 31.823 0.025 0.000 0.756 46 V HN 0.804 nan 8.190 nan 0.000 0.471 47 M N -0.205 119.414 119.600 0.031 0.000 2.635 47 M HA 0.210 4.690 4.480 -0.001 0.000 0.283 47 M C -2.213 174.071 176.300 -0.026 0.000 1.014 47 M CA -0.583 54.724 55.300 0.013 0.000 0.850 47 M CB 2.001 34.620 32.600 0.032 0.000 1.798 47 M HN 0.169 nan 8.290 nan 0.000 0.552 48 D N 1.873 122.252 120.400 -0.036 0.000 2.390 48 D HA 0.199 4.838 4.640 -0.001 0.000 0.249 48 D C 0.617 176.941 176.300 0.041 0.000 1.144 48 D CA 0.331 54.302 54.000 -0.048 0.000 0.880 48 D CB 0.650 41.416 40.800 -0.056 0.000 1.182 48 D HN 0.334 nan 8.370 nan 0.000 0.451 49 F N 2.528 122.534 119.950 0.093 0.000 2.043 49 F HA -0.177 4.349 4.527 -0.002 0.000 0.297 49 F C 2.102 177.932 175.800 0.050 0.000 1.118 49 F CA 0.731 58.772 58.000 0.068 0.000 1.202 49 F CB -0.946 38.095 39.000 0.068 0.000 0.965 49 F HN 0.411 nan 8.300 nan 0.000 0.482 50 L N 0.314 121.689 121.223 0.253 0.000 2.191 50 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 50 L C 2.229 179.155 176.870 0.094 0.000 1.103 50 L CA 1.611 56.536 54.840 0.142 0.000 0.769 50 L CB -1.030 41.093 42.059 0.107 0.000 0.908 50 L HN 0.298 nan 8.230 nan 0.000 0.438 51 E N -1.030 119.218 120.200 0.081 0.000 2.047 51 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 51 E C 2.154 178.785 176.600 0.053 0.000 0.987 51 E CA 1.213 57.640 56.400 0.045 0.000 0.799 51 E CB -0.149 29.564 29.700 0.022 0.000 0.752 51 E HN 0.395 nan 8.360 nan 0.000 0.449 52 L N 1.543 122.816 121.223 0.083 0.000 2.056 52 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 52 L C 2.491 179.406 176.870 0.075 0.000 1.078 52 L CA 1.842 56.730 54.840 0.081 0.000 0.749 52 L CB -0.562 41.572 42.059 0.124 0.000 0.901 52 L HN 0.017 nan 8.230 nan 0.000 0.433 53 R N -0.544 120.014 120.500 0.096 0.000 2.105 53 R HA -0.171 4.169 4.340 -0.001 0.000 0.239 53 R C 2.343 178.674 176.300 0.052 0.000 1.135 53 R CA 1.451 57.597 56.100 0.077 0.000 0.967 53 R CB -0.143 30.207 30.300 0.083 0.000 0.861 53 R HN 0.338 nan 8.270 nan 0.000 0.442 54 K N 0.363 120.790 120.400 0.044 0.000 2.026 54 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 54 K C 2.108 178.714 176.600 0.010 0.000 1.048 54 K CA 1.624 57.925 56.287 0.025 0.000 0.929 54 K CB -0.149 32.363 32.500 0.020 0.000 0.713 54 K HN 0.270 nan 8.250 nan 0.000 0.439 55 I N 0.684 121.258 120.570 0.006 0.000 2.179 55 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 55 I C 2.285 178.388 176.117 -0.023 0.000 1.088 55 I CA 1.010 62.300 61.300 -0.017 0.000 1.357 55 I CB -0.286 37.701 38.000 -0.021 0.000 1.051 55 I HN -0.080 nan 8.210 nan 0.000 0.409 56 V N 0.785 120.700 119.914 0.001 0.000 2.307 56 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 56 V C 2.319 178.418 176.094 0.009 0.000 1.045 56 V CA 1.858 64.162 62.300 0.008 0.000 1.024 56 V CB -0.673 31.179 31.823 0.048 0.000 0.651 56 V HN 0.444 nan 8.190 nan 0.000 0.449 57 E N -0.413 119.800 120.200 0.022 0.000 2.208 57 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 57 E C 2.121 178.718 176.600 -0.005 0.000 0.988 57 E CA 0.632 57.044 56.400 0.020 0.000 0.828 57 E CB -0.095 29.625 29.700 0.033 0.000 0.763 57 E HN 0.601 nan 8.360 nan 0.000 0.478 58 E N 0.495 120.687 120.200 -0.013 0.000 2.347 58 E HA -0.097 4.253 4.350 -0.001 0.000 0.196 58 E C 1.928 178.511 176.600 -0.029 0.000 1.008 58 E CA 0.487 56.875 56.400 -0.020 0.000 0.852 58 E CB 0.166 29.852 29.700 -0.023 0.000 0.783 58 E HN 0.342 nan 8.360 nan 0.000 0.505 59 I N 0.309 120.851 120.570 -0.047 0.000 2.429 59 I HA -0.168 4.002 4.170 -0.001 0.000 0.247 59 I C 2.644 178.747 176.117 -0.025 0.000 1.099 59 I CA 1.234 62.495 61.300 -0.065 0.000 1.422 59 I CB -0.295 37.606 38.000 -0.164 0.000 1.112 59 I HN 0.084 nan 8.210 nan 0.000 0.430 60 T N -0.193 114.314 114.554 -0.079 0.000 2.915 60 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 60 T C 1.751 176.314 174.700 -0.229 0.000 1.071 60 T CA 1.143 63.099 62.100 -0.240 0.000 1.132 60 T CB -0.464 68.320 68.868 -0.140 0.000 0.878 60 T HN 0.439 nan 8.240 nan 0.000 0.479 61 K N 1.395 121.742 120.400 -0.088 0.000 2.362 61 K HA -0.047 4.273 4.320 -0.001 0.000 0.200 61 K C 1.911 178.477 176.600 -0.056 0.000 1.046 61 K CA 1.317 57.569 56.287 -0.059 0.000 0.952 61 K CB -0.229 32.253 32.500 -0.029 0.000 0.753 61 K HN 0.418 nan 8.250 nan 0.000 0.466 62 E N 0.795 120.971 120.200 -0.040 0.000 2.274 62 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 62 E C 1.699 178.249 176.600 -0.083 0.000 0.996 62 E CA 0.750 57.139 56.400 -0.018 0.000 0.840 62 E CB 0.044 29.799 29.700 0.092 0.000 0.772 62 E HN 0.400 nan 8.360 nan 0.000 0.491 63 L N 0.075 121.199 121.223 -0.165 0.000 2.515 63 L HA 0.140 4.480 4.340 -0.001 0.000 0.223 63 L C 0.703 177.530 176.870 -0.071 0.000 1.079 63 L CA -0.339 54.380 54.840 -0.201 0.000 0.857 63 L CB 0.145 41.956 42.059 -0.412 0.000 1.050 63 L HN -0.073 nan 8.230 nan 0.000 0.476 64 D N 0.342 120.704 120.400 -0.064 0.000 2.472 64 D HA -0.043 4.596 4.640 -0.001 0.000 0.248 64 D C 0.396 176.861 176.300 0.275 0.000 1.174 64 D CA 0.811 54.915 54.000 0.173 0.000 0.883 64 D CB 0.183 41.046 40.800 0.105 0.000 1.149 64 D HN 0.168 nan 8.370 nan 0.000 0.488 65 H N 1.001 120.149 119.070 0.129 0.000 3.257 65 H HA -0.159 4.396 4.556 -0.001 0.000 0.222 65 H C -0.167 175.202 175.328 0.069 0.000 1.143 65 H CA 0.988 57.090 56.048 0.090 0.000 1.152 65 H CB -0.677 29.121 29.762 0.060 0.000 1.188 65 H HN 0.349 nan 8.280 nan 0.000 0.315 66 R N 0.465 121.060 120.500 0.157 0.000 2.758 66 R HA 0.411 4.750 4.340 -0.001 0.000 0.265 66 R C 0.479 176.834 176.300 0.091 0.000 1.016 66 R CA -0.915 55.237 56.100 0.087 0.000 1.040 66 R CB 0.576 30.896 30.300 0.033 0.000 1.152 66 R HN 0.164 nan 8.270 nan 0.000 0.503 67 N N 2.087 120.826 118.700 0.066 0.000 2.437 67 N HA 0.080 4.820 4.740 -0.001 0.000 0.243 67 N C 0.942 176.504 175.510 0.088 0.000 1.041 67 N CA -0.031 53.071 53.050 0.087 0.000 0.940 67 N CB 0.709 39.232 38.487 0.060 0.000 1.133 67 N HN 0.479 nan 8.380 nan 0.000 0.506 68 L N 2.550 123.861 121.223 0.148 0.000 2.261 68 L HA -0.147 4.193 4.340 -0.001 0.000 0.216 68 L C 1.577 178.555 176.870 0.180 0.000 1.114 68 L CA 0.732 55.679 54.840 0.178 0.000 0.777 68 L CB -0.234 41.945 42.059 0.201 0.000 0.910 68 L HN 0.501 nan 8.230 nan 0.000 0.440 69 N N 0.148 118.937 118.700 0.150 0.000 2.550 69 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 69 N C 1.045 176.585 175.510 0.051 0.000 1.110 69 N CA 0.655 53.774 53.050 0.116 0.000 0.912 69 N CB -0.102 38.447 38.487 0.104 0.000 0.968 69 N HN 0.424 nan 8.380 nan 0.000 0.448 70 N N 0.188 118.896 118.700 0.014 0.000 2.325 70 N HA 0.202 4.942 4.740 -0.001 0.000 0.182 70 N C 1.511 176.954 175.510 -0.112 0.000 1.088 70 N CA 0.119 53.148 53.050 -0.035 0.000 0.879 70 N CB 0.638 39.107 38.487 -0.029 0.000 0.983 70 N HN 0.296 nan 8.380 nan 0.000 0.471 71 I N -1.325 119.136 120.570 -0.182 0.000 3.172 71 I HA 0.137 4.307 4.170 -0.001 0.000 0.278 71 I C -0.365 175.384 176.117 -0.613 0.000 1.174 71 I CA 0.391 61.418 61.300 -0.455 0.000 1.445 71 I CB 0.292 37.879 38.000 -0.688 0.000 1.175 71 I HN -0.181 nan 8.210 nan 0.000 0.447 72 F N 0.734 120.584 119.950 -0.168 0.000 2.480 72 F HA 0.265 4.792 4.527 0.000 0.000 0.329 72 F C 1.300 177.062 175.800 -0.063 0.000 1.091 72 F CA -0.627 57.290 58.000 -0.139 0.000 0.972 72 F CB 1.338 40.249 39.000 -0.150 0.000 1.150 72 F HN -0.242 nan 8.300 nan 0.000 0.467 73 E N 1.274 121.565 120.200 0.152 0.000 2.106 73 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 73 E C -0.050 176.613 176.600 0.104 0.000 0.984 73 E CA 1.253 57.709 56.400 0.093 0.000 0.806 73 E CB 0.020 29.763 29.700 0.072 0.000 0.750 73 E HN 0.456 nan 8.360 nan 0.000 0.458 74 N N -0.531 118.245 118.700 0.127 0.000 2.653 74 N HA 0.159 4.899 4.740 -0.001 0.000 0.261 74 N C -2.752 172.783 175.510 0.040 0.000 1.216 74 N CA -1.646 51.456 53.050 0.087 0.000 0.784 74 N CB 1.534 40.056 38.487 0.059 0.000 1.327 74 N HN -0.164 nan 8.380 nan 0.000 0.539 75 P HA 0.027 nan 4.420 nan 0.000 0.246 75 P C -0.164 177.076 177.300 -0.100 0.000 1.675 75 P CA 0.047 63.084 63.100 -0.104 0.000 0.908 75 P CB -1.018 30.732 31.700 0.083 0.000 1.890 76 T N -3.241 111.259 114.554 -0.090 0.000 2.860 76 T HA 0.106 4.455 4.350 -0.001 0.000 0.299 76 T C 1.466 176.099 174.700 -0.113 0.000 1.045 76 T CA -0.102 61.983 62.100 -0.026 0.000 1.071 76 T CB 0.190 69.051 68.868 -0.011 0.000 0.985 76 T HN -0.040 nan 8.240 nan 0.000 0.537 77 T N 1.275 115.811 114.554 -0.030 0.000 2.788 77 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 77 T C 1.788 176.446 174.700 -0.071 0.000 1.044 77 T CA 1.735 63.820 62.100 -0.025 0.000 1.139 77 T CB -0.370 68.525 68.868 0.044 0.000 0.867 77 T HN 0.755 nan 8.240 nan 0.000 0.454 78 E N 1.272 121.434 120.200 -0.063 0.000 2.051 78 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 78 E C 2.375 178.936 176.600 -0.065 0.000 0.991 78 E CA 0.985 57.349 56.400 -0.060 0.000 0.799 78 E CB -0.157 29.515 29.700 -0.047 0.000 0.748 78 E HN 0.316 nan 8.360 nan 0.000 0.449 79 N N 0.287 118.920 118.700 -0.112 0.000 2.142 79 N HA -0.100 4.640 4.740 -0.001 0.000 0.186 79 N C 1.889 177.260 175.510 -0.232 0.000 1.023 79 N CA 0.934 53.902 53.050 -0.136 0.000 0.852 79 N CB -0.152 38.225 38.487 -0.184 0.000 0.998 79 N HN 0.188 nan 8.380 nan 0.000 0.424 80 I N 1.185 121.492 120.570 -0.439 0.000 2.226 80 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 80 I C 2.352 178.479 176.117 0.017 0.000 1.100 80 I CA 0.984 62.026 61.300 -0.429 0.000 1.374 80 I CB -0.318 37.394 38.000 -0.479 0.000 1.057 80 I HN 0.051 nan 8.210 nan 0.000 0.413 81 A N 1.111 123.935 122.820 0.006 0.000 1.865 81 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 81 A C 2.318 180.000 177.584 0.165 0.000 1.191 81 A CA 1.534 53.624 52.037 0.088 0.000 0.623 81 A CB -0.969 18.048 19.000 0.029 0.000 0.826 81 A HN 0.356 nan 8.150 nan 0.000 0.444 82 L N -2.527 118.786 121.223 0.149 0.000 1.990 82 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 82 L C 2.542 179.564 176.870 0.253 0.000 1.072 82 L CA 2.041 57.010 54.840 0.214 0.000 0.755 82 L CB -0.577 41.582 42.059 0.167 0.000 0.889 82 L HN 0.772 nan 8.230 nan 0.000 0.432 83 W N 1.022 122.383 121.300 0.102 0.000 2.317 83 W HA -0.259 4.401 4.660 -0.001 0.000 0.318 83 W C 2.365 178.944 176.519 0.101 0.000 1.227 83 W CA 1.852 59.286 57.345 0.148 0.000 1.269 83 W CB -0.315 29.337 29.460 0.320 0.000 1.155 83 W HN -0.004 nan 8.180 nan 0.000 0.484 84 I N 0.756 121.424 120.570 0.163 0.000 2.194 84 I HA -0.287 3.883 4.170 -0.001 0.000 0.246 84 I C 2.622 178.650 176.117 -0.148 0.000 1.093 84 I CA 1.715 62.954 61.300 -0.102 0.000 1.355 84 I CB -1.344 36.729 38.000 0.121 0.000 1.046 84 I HN 0.246 nan 8.210 nan 0.000 0.413 85 G N 0.188 108.995 108.800 0.011 0.000 2.440 85 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 85 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 85 G C 1.572 176.346 174.900 -0.211 0.000 1.154 85 G CA 0.546 45.630 45.100 -0.027 0.000 0.767 85 G HN 0.275 nan 8.290 nan 0.000 0.552 86 E N 0.427 120.525 120.200 -0.170 0.000 2.072 86 E HA -0.013 4.336 4.350 -0.001 0.000 0.190 86 E C 2.808 179.233 176.600 -0.292 0.000 0.982 86 E CA 0.314 56.588 56.400 -0.210 0.000 0.803 86 E CB -0.228 29.398 29.700 -0.123 0.000 0.755 86 E HN 0.188 nan 8.360 nan 0.000 0.453 87 R N 0.544 120.780 120.500 -0.441 0.000 2.081 87 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 87 R C 2.500 178.618 176.300 -0.304 0.000 1.131 87 R CA 0.711 56.536 56.100 -0.458 0.000 0.960 87 R CB -0.788 29.059 30.300 -0.755 0.000 0.856 87 R HN 0.286 nan 8.270 nan 0.000 0.436 88 I N 0.126 120.531 120.570 -0.274 0.000 2.202 88 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 88 I C 2.709 178.708 176.117 -0.196 0.000 1.091 88 I CA 1.050 62.231 61.300 -0.198 0.000 1.368 88 I CB -0.318 37.585 38.000 -0.163 0.000 1.058 88 I HN 0.114 nan 8.210 nan 0.000 0.410 89 R N 0.608 120.959 120.500 -0.248 0.000 2.117 89 R HA -0.254 4.086 4.340 -0.001 0.000 0.243 89 R C 1.718 177.908 176.300 -0.183 0.000 1.143 89 R CA 2.112 58.062 56.100 -0.249 0.000 0.968 89 R CB -0.307 29.805 30.300 -0.313 0.000 0.863 89 R HN 0.299 nan 8.270 nan 0.000 0.444 90 D N -0.404 119.892 120.400 -0.174 0.000 2.312 90 D HA -0.073 4.567 4.640 -0.001 0.000 0.211 90 D C 1.024 177.256 176.300 -0.114 0.000 0.964 90 D CA 0.930 54.848 54.000 -0.136 0.000 0.877 90 D CB 0.354 41.072 40.800 -0.137 0.000 0.924 90 D HN -0.048 nan 8.370 nan 0.000 0.515 91 K N -0.464 119.867 120.400 -0.116 0.000 2.402 91 K HA 0.199 4.519 4.320 -0.001 0.000 0.204 91 K C 0.075 176.631 176.600 -0.073 0.000 1.056 91 K CA -0.190 56.044 56.287 -0.088 0.000 1.069 91 K CB 0.915 33.363 32.500 -0.087 0.000 0.888 91 K HN 0.196 nan 8.250 nan 0.000 0.546 92 L N 2.666 123.839 121.223 -0.084 0.000 2.417 92 L HA 0.168 4.507 4.340 -0.001 0.000 0.268 92 L C -1.911 174.930 176.870 -0.050 0.000 1.158 92 L CA -1.672 53.129 54.840 -0.064 0.000 0.819 92 L CB 0.049 42.060 42.059 -0.079 0.000 1.112 92 L HN -0.162 nan 8.230 nan 0.000 0.458 93 P HA 0.048 nan 4.420 nan 0.000 0.269 93 P C -2.018 175.271 177.300 -0.017 0.000 1.217 93 P CA -0.822 62.279 63.100 0.001 0.000 0.783 93 P CB 0.052 31.773 31.700 0.035 0.000 0.898 94 P HA -0.152 nan 4.420 nan 0.000 0.216 94 P C 0.076 177.184 177.300 -0.320 0.000 1.150 94 P CA 1.606 64.588 63.100 -0.198 0.000 0.843 94 P CB -0.183 31.372 31.700 -0.242 0.000 0.787 95 Y N -0.953 119.333 120.300 -0.024 0.000 2.811 95 Y HA 0.282 4.831 4.550 -0.001 0.000 0.330 95 Y C 0.867 176.758 175.900 -0.015 0.000 1.081 95 Y CA -0.681 57.408 58.100 -0.018 0.000 1.408 95 Y CB -0.290 38.162 38.460 -0.013 0.000 1.235 95 Y HN -0.183 nan 8.280 nan 0.000 0.529 96 V N -1.887 118.061 119.914 0.057 0.000 3.182 96 V HA 0.819 4.938 4.120 -0.001 0.000 0.308 96 V C -1.036 175.049 176.094 -0.016 0.000 1.240 96 V CA -1.547 60.773 62.300 0.035 0.000 1.063 96 V CB 2.784 34.628 31.823 0.035 0.000 1.076 96 V HN 0.167 nan 8.190 nan 0.000 0.446 97 K N 1.245 121.635 120.400 -0.017 0.000 2.532 97 K HA 0.708 5.027 4.320 -0.001 0.000 0.265 97 K C -1.641 174.921 176.600 -0.062 0.000 0.948 97 K CA -0.926 55.325 56.287 -0.059 0.000 0.842 97 K CB 2.323 34.796 32.500 -0.045 0.000 1.392 97 K HN 0.832 nan 8.250 nan 0.000 0.436 98 L N 2.686 123.817 121.223 -0.155 0.000 2.433 98 L HA 0.200 4.540 4.340 -0.001 0.000 0.275 98 L C 0.811 177.669 176.870 -0.021 0.000 1.128 98 L CA 0.506 55.242 54.840 -0.172 0.000 0.875 98 L CB 0.787 42.571 42.059 -0.458 0.000 1.171 98 L HN 0.928 nan 8.230 nan 0.000 0.463 99 K N 4.612 125.088 120.400 0.126 0.000 2.214 99 K HA 0.239 4.559 4.320 -0.001 0.000 0.201 99 K C 0.329 177.157 176.600 0.380 0.000 1.049 99 K CA 0.683 57.114 56.287 0.239 0.000 0.978 99 K CB 0.244 32.833 32.500 0.148 0.000 0.842 99 K HN 0.671 nan 8.250 nan 0.000 0.474 100 R N -0.529 120.168 120.500 0.329 0.000 2.680 100 R HA 0.506 4.845 4.340 -0.001 0.000 0.269 100 R C -1.862 174.615 176.300 0.296 0.000 1.026 100 R CA -0.770 55.509 56.100 0.298 0.000 0.889 100 R CB 2.043 32.434 30.300 0.152 0.000 1.241 100 R HN -0.071 nan 8.270 nan 0.000 0.463 101 V N 3.463 123.529 119.914 0.253 0.000 2.623 101 V HA 0.459 4.579 4.120 -0.001 0.000 0.304 101 V C -1.090 175.047 176.094 0.071 0.000 1.054 101 V CA -0.694 61.728 62.300 0.204 0.000 0.882 101 V CB 2.131 34.133 31.823 0.299 0.000 1.002 101 V HN 0.522 nan 8.190 nan 0.000 0.424 102 V N 6.081 126.032 119.914 0.061 0.000 2.409 102 V HA 0.472 4.591 4.120 -0.001 0.000 0.290 102 V C -0.701 175.363 176.094 -0.051 0.000 1.017 102 V CA -0.509 61.745 62.300 -0.077 0.000 0.841 102 V CB 1.679 33.480 31.823 -0.037 0.000 1.003 102 V HN 0.639 nan 8.190 nan 0.000 0.426 103 L N 5.710 126.857 121.223 -0.127 0.000 2.280 103 L HA 0.654 4.994 4.340 -0.001 0.000 0.287 103 L C -1.129 175.707 176.870 -0.057 0.000 1.023 103 L CA -0.172 54.687 54.840 0.032 0.000 0.819 103 L CB 0.908 43.022 42.059 0.092 0.000 1.212 103 L HN 0.609 nan 8.230 nan 0.000 0.420 104 W N 4.081 125.486 121.300 0.175 0.000 2.361 104 W HA 0.390 5.051 4.660 0.001 0.000 0.309 104 W C 0.304 176.858 176.519 0.058 0.000 1.122 104 W CA -0.445 56.975 57.345 0.125 0.000 1.208 104 W CB 0.970 30.518 29.460 0.146 0.000 1.246 104 W HN 0.492 nan 8.180 nan 0.000 0.490 105 E N 3.467 123.726 120.200 0.098 0.000 2.026 105 E HA 0.440 4.789 4.350 -0.001 0.000 0.253 105 E C 0.649 177.068 176.600 -0.301 0.000 1.056 105 E CA 0.181 56.331 56.400 -0.417 0.000 0.927 105 E CB -0.410 29.068 29.700 -0.371 0.000 1.172 105 E HN 0.705 nan 8.360 nan 0.000 0.445 106 G N 3.011 111.728 108.800 -0.139 0.000 2.685 106 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.387 106 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.387 106 G C 0.186 175.189 174.900 0.171 0.000 1.324 106 G CA -0.228 44.919 45.100 0.078 0.000 0.878 106 G HN 0.504 nan 8.290 nan 0.000 0.527 107 K N -0.257 120.133 120.400 -0.017 0.000 2.426 107 K HA 0.115 4.435 4.320 -0.001 0.000 0.193 107 K C 0.815 177.274 176.600 -0.235 0.000 1.028 107 K CA 1.032 57.128 56.287 -0.319 0.000 1.047 107 K CB 0.266 32.515 32.500 -0.417 0.000 0.821 107 K HN 0.421 nan 8.250 nan 0.000 0.513 108 D N 0.071 120.470 120.400 -0.003 0.000 2.441 108 D HA 0.069 4.708 4.640 -0.001 0.000 0.210 108 D C -0.203 176.249 176.300 0.254 0.000 1.102 108 D CA 0.287 54.332 54.000 0.074 0.000 0.840 108 D CB 0.476 41.294 40.800 0.029 0.000 0.990 108 D HN 0.041 nan 8.370 nan 0.000 0.505 109 N N 0.296 119.189 118.700 0.322 0.000 2.295 109 N HA 0.579 5.318 4.740 -0.001 0.000 0.293 109 N C -0.262 175.371 175.510 0.206 0.000 1.040 109 N CA -0.281 52.907 53.050 0.231 0.000 0.840 109 N CB 2.741 41.285 38.487 0.094 0.000 1.468 109 N HN -0.022 nan 8.380 nan 0.000 0.478 110 G N -0.374 108.335 108.800 -0.151 0.000 2.660 110 G HA2 0.557 4.517 3.960 -0.001 0.000 0.290 110 G HA3 0.557 4.517 3.960 -0.001 0.000 0.290 110 G C -1.619 172.993 174.900 -0.480 0.000 1.432 110 G CA -0.338 44.441 45.100 -0.536 0.000 0.807 110 G HN 0.269 nan 8.290 nan 0.000 0.485 111 V N 0.281 119.947 119.914 -0.414 0.000 2.555 111 V HA 0.605 4.725 4.120 -0.001 0.000 0.302 111 V C -0.340 175.573 176.094 -0.303 0.000 1.038 111 V CA -0.641 61.492 62.300 -0.279 0.000 0.887 111 V CB 1.695 33.425 31.823 -0.155 0.000 0.991 111 V HN 0.833 nan 8.190 nan 0.000 0.434 112 E N 4.786 124.834 120.200 -0.253 0.000 2.165 112 E HA 0.595 4.944 4.350 -0.001 0.000 0.266 112 E C -1.684 174.789 176.600 -0.212 0.000 0.889 112 E CA -0.578 55.695 56.400 -0.212 0.000 0.756 112 E CB 1.404 30.991 29.700 -0.188 0.000 1.131 112 E HN 0.608 nan 8.360 nan 0.000 0.411 113 L N 4.138 125.220 121.223 -0.235 0.000 2.333 113 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 113 L C -0.314 176.239 176.870 -0.529 0.000 1.004 113 L CA -0.640 53.920 54.840 -0.467 0.000 0.820 113 L CB 1.774 43.491 42.059 -0.569 0.000 1.247 113 L HN 0.612 nan 8.230 nan 0.000 0.416 114 E N 3.322 123.182 120.200 -0.567 0.000 2.234 114 E HA 0.362 4.711 4.350 -0.001 0.000 0.266 114 E C -1.420 174.952 176.600 -0.381 0.000 0.877 114 E CA -0.605 55.610 56.400 -0.309 0.000 0.758 114 E CB 1.850 31.469 29.700 -0.135 0.000 1.170 114 E HN 0.412 nan 8.360 nan 0.000 0.415 115 W N 0.000 121.300 121.300 0.000 0.000 2.388 115 W HA 0.000 4.662 4.660 0.003 0.000 0.303 115 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 115 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535