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 2dj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHAXXXX XXXXXXHGHT 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 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 2.029 122.446 120.400 0.027 0.000 2.270 2 K HA 0.715 5.054 4.320 0.030 0.000 0.255 2 K C -1.009 175.612 176.600 0.035 0.000 0.936 2 K CA -0.522 55.785 56.287 0.032 0.000 0.809 2 K CB 2.243 34.766 32.500 0.039 0.000 1.131 2 K HN 0.605 nan 8.250 nan 0.000 0.427 3 S N 2.575 118.296 115.700 0.034 0.000 2.500 3 S HA 0.711 5.199 4.470 0.030 0.000 0.301 3 S C -0.783 173.844 174.600 0.045 0.000 1.092 3 S CA -1.150 57.072 58.200 0.037 0.000 1.030 3 S CB 1.322 64.536 63.200 0.024 0.000 1.031 3 S HN 0.693 nan 8.310 nan 0.000 0.483 4 R N 1.286 121.822 120.500 0.061 0.000 2.707 4 R HA 0.713 5.071 4.340 0.030 0.000 0.272 4 R C -0.975 175.382 176.300 0.096 0.000 1.011 4 R CA -1.112 55.032 56.100 0.073 0.000 0.893 4 R CB 1.046 31.398 30.300 0.085 0.000 1.233 4 R HN 0.781 nan 8.270 nan 0.000 0.464 5 I N -0.670 119.962 120.570 0.103 0.000 2.525 5 I HA 0.622 4.810 4.170 0.030 0.000 0.301 5 I C -0.601 175.652 176.117 0.227 0.000 0.992 5 I CA -1.136 60.267 61.300 0.173 0.000 1.162 5 I CB 1.455 39.483 38.000 0.047 0.000 1.332 5 I HN 0.487 nan 8.210 nan 0.000 0.458 6 I N 5.755 126.509 120.570 0.308 0.000 2.545 6 I HA 0.568 4.756 4.170 0.030 0.000 0.292 6 I C -0.653 175.594 176.117 0.216 0.000 1.040 6 I CA -1.122 60.313 61.300 0.225 0.000 1.068 6 I CB 2.204 40.305 38.000 0.168 0.000 1.251 6 I HN 0.562 nan 8.210 nan 0.000 0.424 7 V N 2.592 122.614 119.914 0.179 0.000 2.709 7 V HA 0.655 4.794 4.120 0.030 0.000 0.308 7 V C -0.659 175.516 176.094 0.135 0.000 1.062 7 V CA -0.808 61.574 62.300 0.137 0.000 0.901 7 V CB 1.900 33.819 31.823 0.160 0.000 1.003 7 V HN 0.730 nan 8.190 nan 0.000 0.425 8 R N 1.955 122.520 120.500 0.109 0.000 2.445 8 R HA 0.802 5.160 4.340 0.030 0.000 0.308 8 R C -0.409 175.981 176.300 0.151 0.000 0.961 8 R CA -0.325 55.861 56.100 0.145 0.000 0.862 8 R CB 2.136 32.506 30.300 0.117 0.000 1.144 8 R HN 0.970 nan 8.270 nan 0.000 0.447 9 T N -0.123 114.550 114.554 0.199 0.000 2.804 9 T HA 0.573 4.941 4.350 0.030 0.000 0.290 9 T C -1.343 173.490 174.700 0.222 0.000 1.099 9 T CA -0.506 61.710 62.100 0.194 0.000 1.011 9 T CB 1.853 70.836 68.868 0.192 0.000 1.291 9 T HN 0.457 nan 8.240 nan 0.000 0.523 10 S N 0.436 116.248 115.700 0.186 0.000 2.550 10 S HA 0.817 5.305 4.470 0.030 0.000 0.270 10 S C -1.921 172.771 174.600 0.153 0.000 1.145 10 S CA -0.730 57.505 58.200 0.058 0.000 0.852 10 S CB 0.858 64.011 63.200 -0.078 0.000 1.119 10 S HN 0.809 nan 8.310 nan 0.000 0.465 11 F N 0.447 120.386 119.950 -0.018 0.000 2.686 11 F HA 0.834 5.378 4.527 0.029 0.000 0.311 11 F C -1.405 174.421 175.800 0.043 0.000 1.128 11 F CA -0.969 57.033 58.000 0.003 0.000 0.946 11 F CB 0.584 39.580 39.000 -0.006 0.000 1.336 11 F HN 0.422 nan 8.300 nan 0.000 0.457 12 D N 0.771 121.322 120.400 0.252 0.000 2.299 12 D HA 0.862 5.521 4.640 0.030 0.000 0.243 12 D C -0.977 175.503 176.300 0.300 0.000 0.982 12 D CA -0.256 53.843 54.000 0.165 0.000 0.924 12 D CB 2.068 42.926 40.800 0.096 0.000 1.238 12 D HN 1.032 nan 8.370 nan 0.000 0.484 13 A N 0.064 123.020 122.820 0.226 0.000 2.549 13 A HA 0.748 5.086 4.320 0.030 0.000 0.291 13 A C -1.802 175.787 177.584 0.008 0.000 1.034 13 A CA -0.496 51.631 52.037 0.149 0.000 0.655 13 A CB 0.725 19.837 19.000 0.188 0.000 1.299 13 A HN 0.648 nan 8.150 nan 0.000 0.427 14 A N 0.488 123.259 122.820 -0.082 0.000 2.380 14 A HA 1.038 5.376 4.320 0.030 0.000 0.315 14 A C -0.414 177.124 177.584 -0.076 0.000 1.101 14 A CA 0.181 52.112 52.037 -0.176 0.000 0.771 14 A CB 0.863 19.704 19.000 -0.265 0.000 1.287 14 A HN 2.055 nan 8.150 nan 0.000 0.436 15 H N -1.681 117.360 119.070 -0.048 0.000 3.110 15 H HA 0.881 5.454 4.556 0.030 0.000 0.277 15 H C -0.501 174.882 175.328 0.093 0.000 1.571 15 H CA -0.826 55.224 56.048 0.004 0.000 1.206 15 H CB 1.338 31.062 29.762 -0.063 0.000 1.852 15 H HN 1.268 nan 8.280 nan 0.000 0.629 28 G N 2.679 111.467 108.800 -0.020 0.000 3.026 28 G HA2 -0.129 3.849 3.960 0.030 0.000 0.252 28 G HA3 -0.129 3.849 3.960 0.030 0.000 0.252 28 G C -0.833 174.175 174.900 0.179 0.000 1.070 28 G CA -0.249 44.855 45.100 0.006 0.000 1.183 28 G HN 0.698 nan 8.290 nan 0.000 0.571 29 H N -0.313 118.614 119.070 -0.239 0.000 2.710 29 H HA 0.700 5.274 4.556 0.030 0.000 0.361 29 H C -0.141 174.877 175.328 -0.517 0.000 1.175 29 H CA -0.747 55.057 56.048 -0.408 0.000 1.206 29 H CB 1.969 31.342 29.762 -0.649 0.000 1.750 29 H HN 0.201 nan 8.280 nan 0.000 0.553 30 T N 2.246 116.544 114.554 -0.426 0.000 2.767 30 T HA 0.248 4.616 4.350 0.030 0.000 0.288 30 T C -0.691 173.488 174.700 -0.868 0.000 0.963 30 T CA -0.421 61.352 62.100 -0.544 0.000 1.019 30 T CB -0.010 68.571 68.868 -0.479 0.000 0.923 30 T HN 0.185 nan 8.240 nan 0.000 0.468 31 F N 2.611 122.075 119.950 -0.810 0.000 2.436 31 F HA 0.557 5.101 4.527 0.029 0.000 0.340 31 F C -0.284 175.045 175.800 -0.785 0.000 1.113 31 F CA -1.194 56.322 58.000 -0.806 0.000 1.022 31 F CB 1.017 39.236 39.000 -1.301 0.000 1.128 31 F HN 0.459 nan 8.300 nan 0.000 0.466 32 F N 4.520 124.531 119.950 0.101 0.000 2.361 32 F HA 0.466 5.011 4.527 0.030 0.000 0.364 32 F C -0.419 175.556 175.800 0.292 0.000 1.117 32 F CA -0.843 57.253 58.000 0.160 0.000 1.071 32 F CB 1.273 40.350 39.000 0.128 0.000 1.188 32 F HN 0.166 nan 8.300 nan 0.000 0.464 33 L N 3.959 125.410 121.223 0.380 0.000 2.307 33 L HA 0.536 4.895 4.340 0.030 0.000 0.284 33 L C -0.598 176.464 176.870 0.319 0.000 1.023 33 L CA -0.345 54.706 54.840 0.353 0.000 0.810 33 L CB 1.503 43.775 42.059 0.353 0.000 1.231 33 L HN 0.664 nan 8.230 nan 0.000 0.423 34 E N 4.057 124.436 120.200 0.298 0.000 2.218 34 E HA 0.571 4.939 4.350 0.030 0.000 0.263 34 E C -1.929 174.799 176.600 0.214 0.000 0.879 34 E CA -0.703 55.848 56.400 0.250 0.000 0.762 34 E CB 1.823 31.688 29.700 0.276 0.000 1.166 34 E HN 0.509 nan 8.360 nan 0.000 0.415 35 V N 2.980 123.009 119.914 0.191 0.000 2.448 35 V HA 0.663 4.801 4.120 0.030 0.000 0.295 35 V C -0.323 175.870 176.094 0.165 0.000 1.025 35 V CA -0.669 61.737 62.300 0.176 0.000 0.859 35 V CB 1.380 33.296 31.823 0.154 0.000 0.988 35 V HN 0.771 nan 8.190 nan 0.000 0.431 36 A N 6.614 129.532 122.820 0.164 0.000 2.303 36 A HA 0.858 5.197 4.320 0.030 0.000 0.320 36 A C -0.774 176.886 177.584 0.127 0.000 1.192 36 A CA -0.465 51.661 52.037 0.149 0.000 0.821 36 A CB 0.573 19.661 19.000 0.147 0.000 1.188 36 A HN 0.604 nan 8.150 nan 0.000 0.492 37 I N 2.187 122.821 120.570 0.106 0.000 2.389 37 I HA 0.347 4.535 4.170 0.030 0.000 0.288 37 I C 0.258 176.415 176.117 0.066 0.000 0.999 37 I CA -0.191 61.153 61.300 0.073 0.000 1.129 37 I CB 1.303 39.339 38.000 0.060 0.000 1.288 37 I HN 0.858 nan 8.210 nan 0.000 0.444 38 E N 3.894 124.128 120.200 0.057 0.000 2.242 38 E HA 0.718 5.086 4.350 0.030 0.000 0.275 38 E C -0.276 176.346 176.600 0.037 0.000 1.002 38 E CA -0.483 55.947 56.400 0.051 0.000 0.841 38 E CB 1.941 31.676 29.700 0.059 0.000 1.109 38 E HN 0.869 nan 8.360 nan 0.000 0.394 39 G N 2.336 111.155 108.800 0.030 0.000 2.349 39 G HA2 0.105 4.083 3.960 0.030 0.000 0.294 39 G HA3 0.105 4.083 3.960 0.030 0.000 0.294 39 G C -1.421 173.482 174.900 0.004 0.000 1.380 39 G CA -0.857 44.256 45.100 0.023 0.000 0.811 39 G HN 0.534 nan 8.290 nan 0.000 0.519 40 E N -0.552 119.640 120.200 -0.013 0.000 2.319 40 E HA 0.419 4.787 4.350 0.030 0.000 0.268 40 E C -0.129 176.426 176.600 -0.074 0.000 1.050 40 E CA -0.523 55.855 56.400 -0.037 0.000 0.878 40 E CB 2.100 31.772 29.700 -0.046 0.000 1.066 40 E HN 0.313 nan 8.360 nan 0.000 0.406 41 I N 3.319 123.848 120.570 -0.069 0.000 2.379 41 I HA 0.071 4.259 4.170 0.030 0.000 0.290 41 I C 0.101 176.134 176.117 -0.141 0.000 1.063 41 I CA 0.123 61.366 61.300 -0.095 0.000 1.351 41 I CB 0.071 38.043 38.000 -0.047 0.000 1.410 41 I HN 0.106 nan 8.210 nan 0.000 0.505 42 K N 5.657 125.910 120.400 -0.244 0.000 2.397 42 K HA 0.230 4.568 4.320 0.030 0.000 0.253 42 K C 0.082 176.470 176.600 -0.354 0.000 0.932 42 K CA -0.730 55.395 56.287 -0.269 0.000 0.795 42 K CB 1.795 34.115 32.500 -0.300 0.000 1.159 42 K HN 0.630 nan 8.250 nan 0.000 0.424 43 N N 1.347 119.924 118.700 -0.205 0.000 2.725 43 N HA -0.288 4.470 4.740 0.030 0.000 0.249 43 N C 0.520 176.006 175.510 -0.039 0.000 1.103 43 N CA 0.756 53.731 53.050 -0.124 0.000 0.707 43 N CB -0.473 37.931 38.487 -0.139 0.000 1.043 43 N HN 1.049 nan 8.380 nan 0.000 0.553 44 G N -1.218 107.555 108.800 -0.045 0.000 2.179 44 G HA2 -0.322 3.656 3.960 0.030 0.000 0.260 44 G HA3 -0.322 3.656 3.960 0.030 0.000 0.260 44 G C -0.291 174.679 174.900 0.116 0.000 0.977 44 G CA 1.116 46.245 45.100 0.049 0.000 0.641 44 G HN 1.113 nan 8.290 nan 0.000 0.533 45 Y N -3.252 117.006 120.300 -0.070 0.000 2.609 45 Y HA 0.699 5.266 4.550 0.028 0.000 0.336 45 Y C 0.629 176.466 175.900 -0.105 0.000 1.129 45 Y CA -0.755 57.279 58.100 -0.111 0.000 1.040 45 Y CB 0.761 39.126 38.460 -0.158 0.000 1.310 45 Y HN 0.138 nan 8.280 nan 0.000 0.460 46 V N 1.960 121.884 119.914 0.016 0.000 2.273 46 V HA -0.028 4.110 4.120 0.030 0.000 0.242 46 V C 0.479 176.596 176.094 0.038 0.000 1.035 46 V CA 2.016 64.298 62.300 -0.030 0.000 1.013 46 V CB -0.158 31.659 31.823 -0.009 0.000 0.652 46 V HN 0.875 nan 8.190 nan 0.000 0.452 47 M N -0.578 119.127 119.600 0.175 0.000 2.471 47 M HA 0.410 4.909 4.480 0.030 0.000 0.284 47 M C -1.826 174.500 176.300 0.044 0.000 1.203 47 M CA -0.721 54.708 55.300 0.214 0.000 0.915 47 M CB 2.108 34.757 32.600 0.081 0.000 1.734 47 M HN 0.115 nan 8.290 nan 0.000 0.485 48 D N 2.220 122.606 120.400 -0.025 0.000 2.472 48 D HA 0.107 4.765 4.640 0.030 0.000 0.248 48 D C 0.299 176.543 176.300 -0.092 0.000 1.174 48 D CA 0.540 54.399 54.000 -0.236 0.000 0.883 48 D CB 0.416 41.122 40.800 -0.156 0.000 1.149 48 D HN 0.472 nan 8.370 nan 0.000 0.488 49 F N 2.702 122.619 119.950 -0.054 0.000 2.091 49 F HA -0.179 4.363 4.527 0.025 0.000 0.299 49 F C 2.023 177.820 175.800 -0.004 0.000 1.103 49 F CA 0.923 58.917 58.000 -0.011 0.000 1.228 49 F CB -0.550 38.442 39.000 -0.014 0.000 0.984 49 F HN 0.474 nan 8.300 nan 0.000 0.477 50 L N -0.653 120.678 121.223 0.181 0.000 2.046 50 L HA -0.213 4.145 4.340 0.030 0.000 0.208 50 L C 2.415 179.329 176.870 0.073 0.000 1.077 50 L CA 1.416 56.315 54.840 0.099 0.000 0.747 50 L CB -0.753 41.340 42.059 0.055 0.000 0.896 50 L HN 0.162 nan 8.230 nan 0.000 0.432 51 E N 0.129 120.360 120.200 0.053 0.000 2.021 51 E HA -0.293 4.075 4.350 0.030 0.000 0.200 51 E C 2.131 178.764 176.600 0.056 0.000 1.015 51 E CA 1.617 58.042 56.400 0.042 0.000 0.824 51 E CB -0.266 29.453 29.700 0.033 0.000 0.762 51 E HN 0.214 nan 8.360 nan 0.000 0.454 52 L N 1.519 122.787 121.223 0.075 0.000 2.051 52 L HA -0.249 4.109 4.340 0.030 0.000 0.214 52 L C 2.389 179.312 176.870 0.089 0.000 1.076 52 L CA 1.902 56.793 54.840 0.085 0.000 0.758 52 L CB -0.451 41.680 42.059 0.120 0.000 0.890 52 L HN 0.006 nan 8.230 nan 0.000 0.433 53 R N -0.599 119.964 120.500 0.105 0.000 2.120 53 R HA -0.199 4.159 4.340 0.030 0.000 0.234 53 R C 2.450 178.790 176.300 0.067 0.000 1.123 53 R CA 1.635 57.790 56.100 0.092 0.000 0.975 53 R CB -0.225 30.130 30.300 0.091 0.000 0.866 53 R HN 0.430 nan 8.270 nan 0.000 0.446 54 K N 0.585 121.018 120.400 0.055 0.000 2.026 54 K HA -0.140 4.198 4.320 0.030 0.000 0.208 54 K C 2.001 178.619 176.600 0.029 0.000 1.048 54 K CA 1.637 57.947 56.287 0.038 0.000 0.929 54 K CB -0.122 32.397 32.500 0.031 0.000 0.713 54 K HN 0.190 nan 8.250 nan 0.000 0.439 55 I N 0.928 121.514 120.570 0.028 0.000 2.099 55 I HA -0.306 3.882 4.170 0.030 0.000 0.239 55 I C 2.329 178.455 176.117 0.014 0.000 1.066 55 I CA 1.228 62.535 61.300 0.012 0.000 1.324 55 I CB -0.313 37.691 38.000 0.007 0.000 1.037 55 I HN 0.005 nan 8.210 nan 0.000 0.401 56 V N 0.525 120.461 119.914 0.037 0.000 2.332 56 V HA -0.292 3.846 4.120 0.030 0.000 0.248 56 V C 2.313 178.434 176.094 0.046 0.000 1.055 56 V CA 1.952 64.283 62.300 0.052 0.000 1.038 56 V CB -0.696 31.181 31.823 0.090 0.000 0.651 56 V HN 0.426 nan 8.190 nan 0.000 0.450 57 E N -0.397 119.832 120.200 0.048 0.000 2.204 57 E HA -0.198 4.170 4.350 0.030 0.000 0.194 57 E C 2.268 178.875 176.600 0.012 0.000 0.989 57 E CA 1.032 57.456 56.400 0.039 0.000 0.824 57 E CB -0.046 29.683 29.700 0.047 0.000 0.756 57 E HN 0.683 nan 8.360 nan 0.000 0.477 58 E N 0.283 120.489 120.200 0.009 0.000 2.072 58 E HA -0.158 4.210 4.350 0.030 0.000 0.191 58 E C 2.069 178.666 176.600 -0.005 0.000 0.985 58 E CA 0.763 57.162 56.400 -0.001 0.000 0.801 58 E CB 0.018 29.715 29.700 -0.006 0.000 0.750 58 E HN 0.304 nan 8.360 nan 0.000 0.452 59 I N 1.186 121.753 120.570 -0.005 0.000 2.163 59 I HA -0.237 3.951 4.170 0.030 0.000 0.240 59 I C 2.868 179.002 176.117 0.029 0.000 1.081 59 I CA 1.614 62.925 61.300 0.018 0.000 1.353 59 I CB -0.626 37.367 38.000 -0.011 0.000 1.054 59 I HN 0.221 nan 8.210 nan 0.000 0.407 60 T N -1.605 112.897 114.554 -0.087 0.000 2.995 60 T HA -0.126 4.242 4.350 0.030 0.000 0.269 60 T C 1.906 176.415 174.700 -0.317 0.000 1.091 60 T CA 0.641 62.523 62.100 -0.364 0.000 1.128 60 T CB -0.196 68.467 68.868 -0.342 0.000 0.891 60 T HN 0.086 nan 8.240 nan 0.000 0.492 61 K N 1.338 121.653 120.400 -0.140 0.000 2.211 61 K HA -0.075 4.264 4.320 0.030 0.000 0.204 61 K C 1.981 178.500 176.600 -0.137 0.000 1.047 61 K CA 1.235 57.452 56.287 -0.115 0.000 0.935 61 K CB -0.180 32.293 32.500 -0.044 0.000 0.728 61 K HN 0.644 nan 8.250 nan 0.000 0.452 62 E N -0.177 119.963 120.200 -0.100 0.000 2.371 62 E HA -0.025 4.343 4.350 0.030 0.000 0.194 62 E C 1.759 178.248 176.600 -0.185 0.000 1.012 62 E CA 0.309 56.668 56.400 -0.068 0.000 0.860 62 E CB 0.209 29.966 29.700 0.095 0.000 0.811 62 E HN 0.223 nan 8.360 nan 0.000 0.502 63 L N 0.375 121.400 121.223 -0.331 0.000 2.357 63 L HA 0.076 4.434 4.340 0.030 0.000 0.211 63 L C 0.791 177.473 176.870 -0.313 0.000 1.075 63 L CA -0.100 54.486 54.840 -0.424 0.000 0.830 63 L CB 0.067 41.647 42.059 -0.798 0.000 0.996 63 L HN -0.017 nan 8.230 nan 0.000 0.467 64 D N 1.778 121.956 120.400 -0.371 0.000 2.662 64 D HA -0.090 4.568 4.640 0.030 0.000 0.233 64 D C 0.284 176.145 176.300 -0.731 0.000 1.129 64 D CA 0.613 54.353 54.000 -0.433 0.000 0.851 64 D CB 0.289 40.750 40.800 -0.566 0.000 1.152 64 D HN 0.382 nan 8.370 nan 0.000 0.507 65 H N 0.372 119.489 119.070 0.079 0.000 2.445 65 H HA -0.247 4.327 4.556 0.031 0.000 0.322 65 H C -0.256 175.074 175.328 0.003 0.000 1.053 65 H CA 0.954 57.023 56.048 0.035 0.000 1.109 65 H CB -1.607 28.169 29.762 0.023 0.000 1.546 65 H HN 0.385 nan 8.280 nan 0.000 0.397 66 R N 0.225 120.743 120.500 0.030 0.000 2.912 66 R HA 0.425 4.784 4.340 0.030 0.000 0.262 66 R C -0.508 175.789 176.300 -0.006 0.000 1.057 66 R CA -1.098 55.008 56.100 0.009 0.000 0.981 66 R CB 1.033 31.303 30.300 -0.049 0.000 1.201 66 R HN 0.338 nan 8.270 nan 0.000 0.484 67 N N 3.186 121.887 118.700 0.002 0.000 2.719 67 N HA 0.072 4.831 4.740 0.030 0.000 0.243 67 N C 0.972 176.495 175.510 0.021 0.000 1.104 67 N CA 0.078 53.135 53.050 0.012 0.000 0.981 67 N CB 0.452 38.958 38.487 0.031 0.000 1.290 67 N HN 0.580 nan 8.380 nan 0.000 0.513 68 L N 2.306 123.529 121.223 -0.000 0.000 2.103 68 L HA -0.275 4.083 4.340 0.030 0.000 0.215 68 L C 1.633 178.581 176.870 0.130 0.000 1.080 68 L CA 1.311 56.162 54.840 0.019 0.000 0.764 68 L CB -0.441 41.526 42.059 -0.154 0.000 0.890 68 L HN 0.498 nan 8.230 nan 0.000 0.435 69 N N 0.271 119.029 118.700 0.097 0.000 2.513 69 N HA -0.192 4.567 4.740 0.030 0.000 0.187 69 N C 1.384 176.947 175.510 0.089 0.000 1.056 69 N CA 1.061 54.174 53.050 0.105 0.000 0.907 69 N CB -0.064 38.476 38.487 0.088 0.000 0.954 69 N HN 0.568 nan 8.380 nan 0.000 0.445 70 N N -0.077 118.665 118.700 0.069 0.000 2.409 70 N HA -0.037 4.722 4.740 0.030 0.000 0.174 70 N C 1.330 176.842 175.510 0.002 0.000 1.037 70 N CA 0.341 53.411 53.050 0.033 0.000 0.898 70 N CB -0.046 38.452 38.487 0.019 0.000 1.010 70 N HN 0.246 nan 8.380 nan 0.000 0.445 71 I N -1.773 118.800 120.570 0.005 0.000 3.783 71 I HA 0.358 4.546 4.170 0.030 0.000 0.310 71 I C -0.858 175.039 176.117 -0.366 0.000 1.274 71 I CA -0.062 61.136 61.300 -0.170 0.000 1.294 71 I CB 0.255 38.105 38.000 -0.250 0.000 1.051 71 I HN -0.128 nan 8.210 nan 0.000 0.435 72 F N 0.606 120.491 119.950 -0.109 0.000 2.551 72 F HA 0.391 4.936 4.527 0.030 0.000 0.316 72 F C 1.232 177.014 175.800 -0.030 0.000 1.089 72 F CA -0.850 57.105 58.000 -0.075 0.000 0.915 72 F CB 1.283 40.222 39.000 -0.102 0.000 1.186 72 F HN -0.187 nan 8.300 nan 0.000 0.456 73 E N 0.748 121.037 120.200 0.150 0.000 2.204 73 E HA -0.123 4.245 4.350 0.030 0.000 0.194 73 E C 0.053 176.714 176.600 0.102 0.000 0.989 73 E CA 0.987 57.443 56.400 0.094 0.000 0.824 73 E CB 0.077 29.817 29.700 0.067 0.000 0.756 73 E HN 0.394 nan 8.360 nan 0.000 0.477 74 N N -0.327 118.461 118.700 0.145 0.000 2.827 74 N HA 0.129 4.887 4.740 0.030 0.000 0.240 74 N C -2.868 172.682 175.510 0.068 0.000 1.352 74 N CA -1.549 51.552 53.050 0.085 0.000 0.760 74 N CB 1.204 39.726 38.487 0.058 0.000 1.426 74 N HN -0.285 nan 8.380 nan 0.000 0.561 75 P HA 0.046 nan 4.420 nan 0.000 0.237 75 P C -0.168 177.065 177.300 -0.112 0.000 1.701 75 P CA 0.263 63.239 63.100 -0.207 0.000 0.955 75 P CB -0.642 30.987 31.700 -0.119 0.000 1.937 76 T N -3.641 110.860 114.554 -0.089 0.000 2.882 76 T HA 0.125 4.494 4.350 0.030 0.000 0.287 76 T C 1.474 176.158 174.700 -0.026 0.000 1.014 76 T CA -0.294 61.788 62.100 -0.030 0.000 1.049 76 T CB 0.503 69.364 68.868 -0.013 0.000 1.001 76 T HN -0.026 nan 8.240 nan 0.000 0.525 77 T N 1.349 115.938 114.554 0.058 0.000 2.759 77 T HA -0.110 4.258 4.350 0.030 0.000 0.269 77 T C 1.748 176.456 174.700 0.014 0.000 1.042 77 T CA 1.806 63.947 62.100 0.067 0.000 1.140 77 T CB -0.398 68.550 68.868 0.133 0.000 0.864 77 T HN 0.754 nan 8.240 nan 0.000 0.455 78 E N 1.267 121.476 120.200 0.014 0.000 2.077 78 E HA -0.084 4.285 4.350 0.030 0.000 0.193 78 E C 2.276 178.907 176.600 0.052 0.000 0.989 78 E CA 0.980 57.390 56.400 0.017 0.000 0.800 78 E CB -0.215 29.491 29.700 0.010 0.000 0.746 78 E HN 0.321 nan 8.360 nan 0.000 0.452 79 N N -0.005 118.724 118.700 0.048 0.000 2.270 79 N HA -0.030 4.728 4.740 0.030 0.000 0.181 79 N C 1.676 177.278 175.510 0.154 0.000 1.016 79 N CA 0.714 53.840 53.050 0.128 0.000 0.870 79 N CB -0.022 38.549 38.487 0.141 0.000 0.979 79 N HN 0.190 nan 8.380 nan 0.000 0.431 80 I N 0.491 121.001 120.570 -0.100 0.000 2.315 80 I HA -0.178 4.011 4.170 0.030 0.000 0.248 80 I C 2.168 178.378 176.117 0.156 0.000 1.117 80 I CA 0.777 61.968 61.300 -0.181 0.000 1.404 80 I CB -0.243 37.490 38.000 -0.445 0.000 1.071 80 I HN 0.060 nan 8.210 nan 0.000 0.419 81 A N 1.068 123.963 122.820 0.125 0.000 1.898 81 A HA -0.133 4.205 4.320 0.030 0.000 0.216 81 A C 2.304 180.044 177.584 0.259 0.000 1.181 81 A CA 1.259 53.403 52.037 0.179 0.000 0.620 81 A CB -0.792 18.270 19.000 0.105 0.000 0.819 81 A HN 0.340 nan 8.150 nan 0.000 0.442 82 L N -2.542 118.834 121.223 0.255 0.000 2.012 82 L HA -0.228 4.130 4.340 0.030 0.000 0.210 82 L C 2.518 179.571 176.870 0.304 0.000 1.073 82 L CA 1.834 56.844 54.840 0.283 0.000 0.748 82 L CB -0.497 41.706 42.059 0.240 0.000 0.891 82 L HN 0.756 nan 8.230 nan 0.000 0.431 83 W N 0.965 122.378 121.300 0.189 0.000 2.333 83 W HA -0.247 4.431 4.660 0.029 0.000 0.316 83 W C 2.350 178.932 176.519 0.105 0.000 1.215 83 W CA 1.810 59.260 57.345 0.175 0.000 1.278 83 W CB -0.160 29.525 29.460 0.374 0.000 1.154 83 W HN -0.015 nan 8.180 nan 0.000 0.486 84 I N 0.481 121.307 120.570 0.427 0.000 2.179 84 I HA -0.248 3.940 4.170 0.030 0.000 0.242 84 I C 2.669 178.791 176.117 0.010 0.000 1.088 84 I CA 1.640 63.060 61.300 0.199 0.000 1.357 84 I CB -1.394 36.782 38.000 0.294 0.000 1.051 84 I HN 0.204 nan 8.210 nan 0.000 0.409 85 G N 0.496 109.358 108.800 0.103 0.000 2.446 85 G HA2 -0.262 3.716 3.960 0.030 0.000 0.217 85 G HA3 -0.262 3.716 3.960 0.030 0.000 0.217 85 G C 1.486 176.294 174.900 -0.153 0.000 1.168 85 G CA 0.839 45.955 45.100 0.026 0.000 0.771 85 G HN 0.428 nan 8.290 nan 0.000 0.551 86 E N 0.029 120.146 120.200 -0.138 0.000 2.118 86 E HA -0.107 4.261 4.350 0.030 0.000 0.195 86 E C 2.718 179.150 176.600 -0.281 0.000 0.992 86 E CA 0.860 57.134 56.400 -0.211 0.000 0.804 86 E CB -0.098 29.485 29.700 -0.195 0.000 0.741 86 E HN 0.364 nan 8.360 nan 0.000 0.458 87 R N 0.039 120.316 120.500 -0.372 0.000 2.161 87 R HA 0.072 4.430 4.340 0.030 0.000 0.213 87 R C 2.287 178.443 176.300 -0.241 0.000 1.055 87 R CA 0.487 56.363 56.100 -0.373 0.000 0.996 87 R CB -0.014 29.929 30.300 -0.595 0.000 0.901 87 R HN 0.180 nan 8.270 nan 0.000 0.456 88 I N 0.382 120.836 120.570 -0.193 0.000 2.202 88 I HA -0.271 3.917 4.170 0.030 0.000 0.242 88 I C 2.616 178.646 176.117 -0.145 0.000 1.091 88 I CA 1.209 62.432 61.300 -0.127 0.000 1.368 88 I CB -0.221 37.730 38.000 -0.082 0.000 1.058 88 I HN 0.115 nan 8.210 nan 0.000 0.410 89 R N 0.914 121.296 120.500 -0.196 0.000 2.103 89 R HA -0.222 4.136 4.340 0.030 0.000 0.242 89 R C 1.766 177.965 176.300 -0.168 0.000 1.142 89 R CA 2.078 58.051 56.100 -0.212 0.000 0.960 89 R CB -0.162 29.966 30.300 -0.287 0.000 0.858 89 R HN 0.349 nan 8.270 nan 0.000 0.439 90 D N -0.165 120.135 120.400 -0.167 0.000 2.219 90 D HA -0.109 4.549 4.640 0.030 0.000 0.205 90 D C 1.077 177.309 176.300 -0.114 0.000 0.970 90 D CA 1.240 55.155 54.000 -0.141 0.000 0.851 90 D CB 0.082 40.790 40.800 -0.153 0.000 0.943 90 D HN 0.271 nan 8.370 nan 0.000 0.488 91 K N -0.224 120.112 120.400 -0.107 0.000 2.358 91 K HA 0.200 4.539 4.320 0.030 0.000 0.197 91 K C 0.398 176.962 176.600 -0.060 0.000 1.025 91 K CA -0.170 56.071 56.287 -0.077 0.000 1.104 91 K CB 0.833 33.291 32.500 -0.070 0.000 0.855 91 K HN 0.074 nan 8.250 nan 0.000 0.531 92 L N 3.697 124.876 121.223 -0.072 0.000 2.380 92 L HA 0.159 4.517 4.340 0.030 0.000 0.273 92 L C -1.682 175.159 176.870 -0.048 0.000 1.138 92 L CA -1.795 53.012 54.840 -0.054 0.000 0.832 92 L CB 0.141 42.158 42.059 -0.070 0.000 1.124 92 L HN -0.006 nan 8.230 nan 0.000 0.454 93 P HA 0.234 nan 4.420 nan 0.000 0.273 93 P C -2.650 174.629 177.300 -0.035 0.000 1.250 93 P CA -1.117 61.978 63.100 -0.008 0.000 0.793 93 P CB -0.291 31.431 31.700 0.036 0.000 1.011 94 P HA 0.137 nan 4.420 nan 0.000 0.274 94 P C -0.599 176.626 177.300 -0.125 0.000 1.256 94 P CA 0.078 63.036 63.100 -0.236 0.000 0.795 94 P CB -0.045 31.388 31.700 -0.446 0.000 1.038 95 Y N -3.664 116.614 120.300 -0.038 0.000 4.936 95 Y HA -0.219 4.347 4.550 0.028 0.000 0.260 95 Y C 0.554 176.431 175.900 -0.037 0.000 0.928 95 Y CA 0.775 58.852 58.100 -0.039 0.000 1.869 95 Y CB -2.493 35.940 38.460 -0.045 0.000 1.344 95 Y HN 0.221 nan 8.280 nan 0.000 0.521 96 V N -1.302 118.642 119.914 0.050 0.000 3.001 96 V HA 0.926 5.064 4.120 0.030 0.000 0.314 96 V C -0.273 175.810 176.094 -0.019 0.000 1.099 96 V CA -0.957 61.359 62.300 0.027 0.000 0.989 96 V CB 2.613 34.454 31.823 0.030 0.000 1.040 96 V HN 0.273 nan 8.190 nan 0.000 0.434 97 K N 2.081 122.472 120.400 -0.016 0.000 2.477 97 K HA 0.761 5.099 4.320 0.030 0.000 0.255 97 K C -1.245 175.327 176.600 -0.047 0.000 0.952 97 K CA -0.975 55.282 56.287 -0.051 0.000 0.826 97 K CB 2.162 34.638 32.500 -0.039 0.000 1.331 97 K HN 0.713 nan 8.250 nan 0.000 0.437 98 L N 2.618 123.763 121.223 -0.130 0.000 2.433 98 L HA 0.210 4.569 4.340 0.030 0.000 0.275 98 L C 0.728 177.609 176.870 0.018 0.000 1.128 98 L CA 0.505 55.266 54.840 -0.132 0.000 0.875 98 L CB 0.684 42.506 42.059 -0.395 0.000 1.171 98 L HN 0.943 nan 8.230 nan 0.000 0.463 99 K N 4.601 125.095 120.400 0.157 0.000 2.214 99 K HA 0.249 4.587 4.320 0.030 0.000 0.201 99 K C 0.252 177.088 176.600 0.393 0.000 1.049 99 K CA 0.644 57.086 56.287 0.258 0.000 0.978 99 K CB 0.262 32.859 32.500 0.161 0.000 0.842 99 K HN 0.659 nan 8.250 nan 0.000 0.474 100 R N -0.434 120.278 120.500 0.353 0.000 2.629 100 R HA 0.460 4.818 4.340 0.030 0.000 0.266 100 R C -1.906 174.579 176.300 0.308 0.000 1.051 100 R CA -0.704 55.581 56.100 0.308 0.000 0.895 100 R CB 1.964 32.365 30.300 0.167 0.000 1.246 100 R HN -0.071 nan 8.270 nan 0.000 0.459 101 V N 3.964 124.041 119.914 0.271 0.000 2.577 101 V HA 0.483 4.621 4.120 0.030 0.000 0.303 101 V C -0.930 175.230 176.094 0.111 0.000 1.042 101 V CA -0.676 61.764 62.300 0.234 0.000 0.872 101 V CB 2.089 34.106 31.823 0.324 0.000 0.998 101 V HN 0.512 nan 8.190 nan 0.000 0.423 102 V N 6.178 126.160 119.914 0.113 0.000 2.444 102 V HA 0.543 4.681 4.120 0.030 0.000 0.294 102 V C -0.742 175.375 176.094 0.039 0.000 1.022 102 V CA -0.607 61.697 62.300 0.005 0.000 0.850 102 V CB 1.734 33.607 31.823 0.083 0.000 0.992 102 V HN 0.625 nan 8.190 nan 0.000 0.426 103 L N 5.755 126.924 121.223 -0.090 0.000 2.343 103 L HA 0.689 5.047 4.340 0.030 0.000 0.278 103 L C -1.418 175.433 176.870 -0.032 0.000 0.996 103 L CA -0.259 54.619 54.840 0.063 0.000 0.831 103 L CB 1.260 43.383 42.059 0.108 0.000 1.232 103 L HN 0.632 nan 8.230 nan 0.000 0.413 104 W N 3.847 125.287 121.300 0.234 0.000 2.433 104 W HA 0.488 5.162 4.660 0.023 0.000 0.315 104 W C 0.090 176.726 176.519 0.196 0.000 1.087 104 W CA -0.422 57.053 57.345 0.217 0.000 1.205 104 W CB 1.174 30.777 29.460 0.239 0.000 1.288 104 W HN 0.489 nan 8.180 nan 0.000 0.504 105 E N 3.133 123.522 120.200 0.315 0.000 2.173 105 E HA 0.497 4.866 4.350 0.030 0.000 0.249 105 E C 0.565 177.193 176.600 0.048 0.000 0.923 105 E CA 0.113 56.503 56.400 -0.016 0.000 0.754 105 E CB -0.074 29.709 29.700 0.139 0.000 1.177 105 E HN 0.697 nan 8.360 nan 0.000 0.430 106 G N 3.372 112.178 108.800 0.010 0.000 2.500 106 G HA2 -0.231 3.747 3.960 0.030 0.000 0.209 106 G HA3 -0.231 3.747 3.960 0.030 0.000 0.209 106 G C 0.036 175.081 174.900 0.242 0.000 1.283 106 G CA -0.084 45.056 45.100 0.068 0.000 0.960 106 G HN 0.432 nan 8.290 nan 0.000 0.528 107 K N 0.561 121.024 120.400 0.104 0.000 2.360 107 K HA 0.266 4.604 4.320 0.030 0.000 0.196 107 K C 1.022 177.533 176.600 -0.148 0.000 1.049 107 K CA 1.481 57.723 56.287 -0.075 0.000 1.049 107 K CB 0.292 32.680 32.500 -0.186 0.000 0.881 107 K HN 0.578 nan 8.250 nan 0.000 0.542 108 D N -0.472 119.964 120.400 0.060 0.000 2.740 108 D HA 0.140 4.798 4.640 0.030 0.000 0.301 108 D C -0.761 175.750 176.300 0.351 0.000 1.408 108 D CA -0.376 53.705 54.000 0.135 0.000 0.808 108 D CB 0.161 40.984 40.800 0.037 0.000 1.128 108 D HN -0.112 nan 8.370 nan 0.000 0.465 109 N N 0.720 119.720 118.700 0.500 0.000 2.549 109 N HA 0.490 5.248 4.740 0.030 0.000 0.290 109 N C -0.619 175.051 175.510 0.265 0.000 1.122 109 N CA -0.297 52.942 53.050 0.315 0.000 0.885 109 N CB 2.372 40.968 38.487 0.182 0.000 1.455 109 N HN 0.263 nan 8.380 nan 0.000 0.521 110 G N -0.233 108.484 108.800 -0.138 0.000 2.687 110 G HA2 0.644 4.623 3.960 0.030 0.000 0.291 110 G HA3 0.644 4.623 3.960 0.030 0.000 0.291 110 G C -1.569 173.063 174.900 -0.446 0.000 1.420 110 G CA -0.374 44.417 45.100 -0.514 0.000 0.796 110 G HN 0.202 nan 8.290 nan 0.000 0.485 111 V N 0.125 119.797 119.914 -0.403 0.000 2.656 111 V HA 0.609 4.747 4.120 0.030 0.000 0.307 111 V C -0.567 175.366 176.094 -0.268 0.000 1.051 111 V CA -0.671 61.478 62.300 -0.252 0.000 0.893 111 V CB 1.779 33.531 31.823 -0.118 0.000 0.999 111 V HN 0.825 nan 8.190 nan 0.000 0.426 112 E N 4.442 124.512 120.200 -0.216 0.000 2.191 112 E HA 0.604 4.972 4.350 0.030 0.000 0.263 112 E C -1.690 174.801 176.600 -0.180 0.000 0.881 112 E CA -0.564 55.732 56.400 -0.173 0.000 0.757 112 E CB 1.434 31.044 29.700 -0.150 0.000 1.147 112 E HN 0.608 nan 8.360 nan 0.000 0.414 113 L N 3.931 125.030 121.223 -0.206 0.000 2.322 113 L HA 0.524 4.883 4.340 0.030 0.000 0.281 113 L C -0.256 176.301 176.870 -0.520 0.000 1.014 113 L CA -0.636 53.939 54.840 -0.443 0.000 0.815 113 L CB 1.760 43.498 42.059 -0.535 0.000 1.247 113 L HN 0.600 nan 8.230 nan 0.000 0.421 114 E N 2.956 122.794 120.200 -0.603 0.000 2.256 114 E HA 0.411 4.779 4.350 0.030 0.000 0.268 114 E C -1.563 174.784 176.600 -0.422 0.000 0.877 114 E CA -0.599 55.599 56.400 -0.338 0.000 0.757 114 E CB 1.899 31.512 29.700 -0.145 0.000 1.183 114 E HN 0.398 nan 8.360 nan 0.000 0.418 115 W N 0.000 121.309 121.300 0.014 0.000 2.388 115 W HA 0.000 4.674 4.660 0.024 0.000 0.303 115 W CA 0.000 57.352 57.345 0.011 0.000 1.226 115 W CB 0.000 29.465 29.460 0.008 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535