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 1m1s_1_A DATA FIRST_RESID 98 DATA SEQUENCE HSXINVDPPT GNYPATGGNS THNITSESDS RLAFKVKSSN NEHYRVRPVY DATA SEQUENCE GFVDAKGKSK LDINRLPGPP KEDKIVIQYA EVPAEETDPX APFKAGAQQG DATA SEQUENCE EIIVKLIAA 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 98 H HA 0.000 nan 4.556 nan 0.000 0.296 98 H C 0.000 175.356 175.328 0.046 0.000 0.993 98 H CA 0.000 56.074 56.048 0.043 0.000 1.023 98 H CB 0.000 29.779 29.762 0.029 0.000 1.292 102 N N 4.333 122.975 118.700 -0.096 0.000 2.238 102 N HA 0.714 5.454 4.740 -0.000 0.000 0.302 102 N C -1.309 174.168 175.510 -0.056 0.000 1.072 102 N CA -0.484 52.536 53.050 -0.050 0.000 0.792 102 N CB 3.141 41.609 38.487 -0.031 0.000 1.425 102 N HN 0.491 nan 8.380 nan 0.000 0.478 103 V N 1.114 121.008 119.914 -0.033 0.000 2.459 103 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 103 V C -0.763 175.350 176.094 0.032 0.000 1.029 103 V CA -0.780 61.511 62.300 -0.015 0.000 0.874 103 V CB 1.839 33.641 31.823 -0.034 0.000 0.985 103 V HN 0.477 nan 8.190 nan 0.000 0.438 104 D N 5.593 126.022 120.400 0.049 0.000 2.440 104 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 104 D C -2.665 173.641 176.300 0.010 0.000 1.084 104 D CA -1.424 52.592 54.000 0.027 0.000 0.843 104 D CB 2.425 43.219 40.800 -0.009 0.000 1.097 104 D HN 0.282 nan 8.370 nan 0.000 0.531 105 P HA 0.239 nan 4.420 nan 0.000 0.277 105 P C -1.963 175.416 177.300 0.132 0.000 1.271 105 P CA -1.252 61.866 63.100 0.030 0.000 0.795 105 P CB 0.666 32.345 31.700 -0.036 0.000 1.101 106 P HA 0.102 nan 4.420 nan 0.000 0.257 106 P C -0.617 176.697 177.300 0.024 0.000 1.325 106 P CA 0.611 63.733 63.100 0.036 0.000 0.850 106 P CB 0.295 32.002 31.700 0.010 0.000 1.324 107 T N -1.151 113.437 114.554 0.057 0.000 2.853 107 T HA 0.589 4.939 4.350 -0.000 0.000 0.311 107 T C -0.636 174.109 174.700 0.076 0.000 1.307 107 T CA -0.588 61.525 62.100 0.022 0.000 1.019 107 T CB 2.028 70.883 68.868 -0.022 0.000 1.264 107 T HN -0.080 nan 8.240 nan 0.000 0.497 108 G N 1.497 110.285 108.800 -0.020 0.000 2.644 108 G HA2 0.570 4.530 3.960 -0.000 0.000 0.300 108 G HA3 0.570 4.530 3.960 -0.000 0.000 0.300 108 G C -1.056 173.461 174.900 -0.638 0.000 1.395 108 G CA -0.603 44.368 45.100 -0.214 0.000 0.964 108 G HN 0.607 nan 8.290 nan 0.000 0.511 109 N N 1.748 120.035 118.700 -0.689 0.000 2.446 109 N HA 0.436 5.176 4.740 -0.000 0.000 0.265 109 N C -1.219 173.931 175.510 -0.600 0.000 0.975 109 N CA -0.174 52.574 53.050 -0.504 0.000 0.928 109 N CB 1.950 40.307 38.487 -0.216 0.000 1.160 109 N HN 0.474 nan 8.380 nan 0.000 0.495 110 Y N 0.706 121.060 120.300 0.089 0.000 2.630 110 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 110 Y C -2.303 173.620 175.900 0.039 0.000 1.051 110 Y CA -2.538 55.607 58.100 0.075 0.000 1.121 110 Y CB 1.119 39.647 38.460 0.114 0.000 1.299 110 Y HN 0.360 nan 8.280 nan 0.000 0.498 111 P HA 0.269 nan 4.420 nan 0.000 0.297 111 P C -0.073 177.264 177.300 0.063 0.000 1.319 111 P CA -0.125 63.032 63.100 0.095 0.000 0.810 111 P CB 1.633 33.374 31.700 0.068 0.000 0.947 112 A N 3.723 126.561 122.820 0.030 0.000 1.929 112 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 112 A C 1.986 179.534 177.584 -0.060 0.000 1.211 112 A CA 3.083 55.105 52.037 -0.025 0.000 0.657 112 A CB -2.137 16.842 19.000 -0.035 0.000 0.827 112 A HN 0.584 nan 8.150 nan 0.000 0.462 113 T N -4.029 110.504 114.554 -0.035 0.000 3.051 113 T HA 0.402 4.752 4.350 -0.000 0.000 0.269 113 T C 0.821 175.495 174.700 -0.044 0.000 1.127 113 T CA 1.139 63.215 62.100 -0.040 0.000 1.107 113 T CB -0.318 68.537 68.868 -0.022 0.000 0.898 113 T HN 1.847 nan 8.240 nan 0.000 0.517 114 G N -1.598 107.179 108.800 -0.038 0.000 2.351 114 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 114 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 114 G C -0.578 174.320 174.900 -0.004 0.000 1.685 114 G CA -0.337 44.734 45.100 -0.048 0.000 0.936 114 G HN 0.759 nan 8.290 nan 0.000 0.714 115 G N -0.174 108.609 108.800 -0.030 0.000 2.619 115 G HA2 0.808 4.768 3.960 -0.000 0.000 0.305 115 G HA3 0.808 4.768 3.960 -0.000 0.000 0.305 115 G C -1.682 173.248 174.900 0.050 0.000 1.330 115 G CA -0.185 44.963 45.100 0.080 0.000 0.789 115 G HN 1.336 nan 8.290 nan 0.000 0.487 116 N N -1.442 117.401 118.700 0.239 0.000 3.171 116 N HA 0.614 5.354 4.740 -0.000 0.000 0.239 116 N C -1.231 174.489 175.510 0.351 0.000 1.275 116 N CA 0.241 53.419 53.050 0.213 0.000 0.920 116 N CB 1.896 40.450 38.487 0.113 0.000 1.554 116 N HN 1.336 nan 8.380 nan 0.000 0.504 117 S N -0.256 115.637 115.700 0.321 0.000 2.556 117 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 117 S C -1.436 173.239 174.600 0.125 0.000 1.141 117 S CA -0.744 57.572 58.200 0.194 0.000 0.883 117 S CB 1.015 64.354 63.200 0.231 0.000 1.103 117 S HN 0.379 nan 8.310 nan 0.000 0.453 118 T N 3.481 118.006 114.554 -0.048 0.000 2.895 118 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 118 T C -0.838 173.729 174.700 -0.221 0.000 1.014 118 T CA -0.522 61.573 62.100 -0.008 0.000 1.037 118 T CB 0.615 69.482 68.868 -0.002 0.000 1.006 118 T HN 0.701 nan 8.240 nan 0.000 0.468 119 H N 1.831 120.909 119.070 0.013 0.000 2.690 119 H HA 0.391 4.947 4.556 0.000 0.000 0.368 119 H C -0.493 174.815 175.328 -0.034 0.000 1.150 119 H CA -0.875 55.163 56.048 -0.015 0.000 1.174 119 H CB 1.985 31.730 29.762 -0.028 0.000 1.684 119 H HN 0.382 nan 8.280 nan 0.000 0.538 120 N N 2.563 121.296 118.700 0.055 0.000 2.444 120 N HA 0.208 4.948 4.740 -0.000 0.000 0.262 120 N C -0.904 174.587 175.510 -0.031 0.000 0.974 120 N CA -0.429 52.623 53.050 0.005 0.000 0.933 120 N CB 0.396 38.878 38.487 -0.008 0.000 1.137 120 N HN 0.477 nan 8.380 nan 0.000 0.498 121 I N 2.990 123.508 120.570 -0.088 0.000 2.297 121 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 121 I C 0.305 176.358 176.117 -0.106 0.000 1.033 121 I CA -0.515 60.687 61.300 -0.163 0.000 1.253 121 I CB 0.848 38.618 38.000 -0.383 0.000 1.396 121 I HN 0.445 nan 8.210 nan 0.000 0.476 122 T N 1.487 115.992 114.554 -0.082 0.000 2.824 122 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 122 T C -0.098 174.561 174.700 -0.067 0.000 0.995 122 T CA -0.746 61.322 62.100 -0.053 0.000 1.009 122 T CB 1.902 70.750 68.868 -0.034 0.000 0.955 122 T HN 0.411 nan 8.240 nan 0.000 0.452 123 S N 0.669 116.344 115.700 -0.042 0.000 2.610 123 S HA 0.334 4.804 4.470 -0.000 0.000 0.273 123 S C 0.484 175.058 174.600 -0.043 0.000 1.274 123 S CA -0.586 57.584 58.200 -0.050 0.000 1.023 123 S CB 0.582 63.777 63.200 -0.008 0.000 0.962 123 S HN 0.782 nan 8.310 nan 0.000 0.523 124 E N 1.076 121.244 120.200 -0.053 0.000 2.676 124 E HA 0.176 4.526 4.350 -0.000 0.000 0.225 124 E C -0.158 176.431 176.600 -0.018 0.000 0.944 124 E CA -0.003 56.378 56.400 -0.031 0.000 1.156 124 E CB 0.925 30.606 29.700 -0.032 0.000 1.117 124 E HN 0.448 nan 8.360 nan 0.000 0.523 125 S N 0.635 116.324 115.700 -0.018 0.000 2.646 125 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 125 S C 0.534 175.139 174.600 0.009 0.000 1.222 125 S CA -0.395 57.806 58.200 0.002 0.000 1.014 125 S CB 0.891 64.099 63.200 0.013 0.000 0.991 125 S HN -0.078 nan 8.310 nan 0.000 0.533 126 D N 1.278 121.686 120.400 0.013 0.000 2.339 126 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 126 D C 0.288 176.596 176.300 0.013 0.000 1.050 126 D CA 0.283 54.290 54.000 0.011 0.000 0.856 126 D CB 0.419 41.225 40.800 0.009 0.000 0.922 126 D HN 0.327 nan 8.370 nan 0.000 0.518 127 S N -0.098 115.614 115.700 0.020 0.000 2.681 127 S HA 0.480 4.950 4.470 -0.000 0.000 0.299 127 S C -0.059 174.562 174.600 0.036 0.000 1.113 127 S CA -0.769 57.445 58.200 0.023 0.000 1.013 127 S CB 2.302 65.521 63.200 0.032 0.000 1.076 127 S HN -0.065 nan 8.310 nan 0.000 0.534 128 R N 1.282 121.802 120.500 0.034 0.000 2.531 128 R HA 0.607 4.947 4.340 -0.000 0.000 0.273 128 R C -0.982 175.398 176.300 0.133 0.000 1.070 128 R CA -0.259 55.877 56.100 0.059 0.000 1.112 128 R CB 0.373 30.664 30.300 -0.014 0.000 1.049 128 R HN 0.662 nan 8.270 nan 0.000 0.508 129 L N 1.930 123.287 121.223 0.224 0.000 2.341 129 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 129 L C -0.676 176.491 176.870 0.496 0.000 1.009 129 L CA -1.181 53.846 54.840 0.311 0.000 0.819 129 L CB 2.189 44.399 42.059 0.252 0.000 1.323 129 L HN 0.700 nan 8.230 nan 0.000 0.425 130 A N 1.775 124.870 122.820 0.457 0.000 2.355 130 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 130 A C -1.110 176.847 177.584 0.623 0.000 1.094 130 A CA -0.367 51.901 52.037 0.384 0.000 0.764 130 A CB 1.082 20.225 19.000 0.239 0.000 1.230 130 A HN 0.561 nan 8.150 nan 0.000 0.448 131 F N 0.370 120.511 119.950 0.319 0.000 2.563 131 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 131 F C -0.501 175.129 175.800 -0.284 0.000 1.076 131 F CA -1.005 57.088 58.000 0.154 0.000 0.921 131 F CB 1.820 40.868 39.000 0.080 0.000 1.209 131 F HN 0.540 nan 8.300 nan 0.000 0.462 132 K N 2.947 123.015 120.400 -0.554 0.000 2.345 132 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 132 K C -2.046 174.254 176.600 -0.500 0.000 0.934 132 K CA -0.825 54.836 56.287 -1.043 0.000 0.801 132 K CB 2.144 33.699 32.500 -1.575 0.000 1.137 132 K HN 0.742 nan 8.250 nan 0.000 0.424 133 V N 4.882 124.517 119.914 -0.465 0.000 2.313 133 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 133 V C -0.667 175.288 176.094 -0.233 0.000 1.017 133 V CA -0.842 61.321 62.300 -0.229 0.000 0.823 133 V CB 0.976 32.743 31.823 -0.094 0.000 1.010 133 V HN 0.718 nan 8.190 nan 0.000 0.443 134 K N 2.790 123.079 120.400 -0.184 0.000 2.234 134 K HA 0.562 4.882 4.320 -0.000 0.000 0.277 134 K C -0.091 176.447 176.600 -0.104 0.000 1.038 134 K CA -0.060 56.144 56.287 -0.138 0.000 0.888 134 K CB 1.669 34.096 32.500 -0.121 0.000 1.091 134 K HN 0.592 nan 8.250 nan 0.000 0.467 135 S N 1.070 116.721 115.700 -0.082 0.000 2.472 135 S HA 0.141 4.611 4.470 -0.000 0.000 0.303 135 S C 1.085 175.661 174.600 -0.041 0.000 1.099 135 S CA -0.699 57.461 58.200 -0.066 0.000 1.077 135 S CB 1.203 64.376 63.200 -0.046 0.000 1.031 135 S HN 0.676 nan 8.310 nan 0.000 0.487 136 S N 3.710 119.387 115.700 -0.037 0.000 2.406 136 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 136 S C 0.590 175.207 174.600 0.029 0.000 1.030 136 S CA 0.420 58.614 58.200 -0.008 0.000 0.958 136 S CB -0.324 62.870 63.200 -0.010 0.000 0.811 136 S HN 0.646 nan 8.310 nan 0.000 0.489 137 N N 1.842 120.582 118.700 0.067 0.000 2.746 137 N HA 0.292 5.032 4.740 -0.000 0.000 0.250 137 N C -1.389 174.183 175.510 0.104 0.000 1.146 137 N CA -0.330 52.794 53.050 0.122 0.000 0.828 137 N CB 0.106 38.766 38.487 0.289 0.000 1.158 137 N HN 0.146 nan 8.380 nan 0.000 0.519 138 N N 1.663 120.376 118.700 0.023 0.000 2.878 138 N HA 0.013 4.753 4.740 -0.000 0.000 0.282 138 N C 0.144 175.617 175.510 -0.061 0.000 1.284 138 N CA 0.323 53.372 53.050 -0.001 0.000 1.053 138 N CB 0.263 38.743 38.487 -0.012 0.000 1.382 138 N HN 0.710 nan 8.380 nan 0.000 0.529 139 E N -0.982 119.144 120.200 -0.124 0.000 2.629 139 E HA 0.023 4.373 4.350 -0.000 0.000 0.203 139 E C 0.044 176.357 176.600 -0.479 0.000 0.939 139 E CA 0.027 56.251 56.400 -0.293 0.000 1.439 139 E CB 0.416 29.895 29.700 -0.369 0.000 1.490 139 E HN 0.293 nan 8.360 nan 0.000 0.804 140 H N -1.515 117.484 119.070 -0.117 0.000 3.643 140 H HA 0.217 4.773 4.556 -0.000 0.000 0.256 140 H C -0.584 174.414 175.328 -0.551 0.000 1.107 140 H CA 0.141 55.992 56.048 -0.328 0.000 1.175 140 H CB 0.576 30.087 29.762 -0.418 0.000 1.519 140 H HN -0.004 nan 8.280 nan 0.000 0.565 141 Y N 1.029 121.322 120.300 -0.012 0.000 2.429 141 Y HA 0.449 4.999 4.550 -0.000 0.000 0.342 141 Y C 0.489 176.352 175.900 -0.062 0.000 1.004 141 Y CA -0.906 57.155 58.100 -0.064 0.000 1.075 141 Y CB 2.266 40.694 38.460 -0.054 0.000 1.214 141 Y HN -0.164 nan 8.280 nan 0.000 0.455 142 R N 2.900 123.457 120.500 0.096 0.000 2.472 142 R HA 0.600 4.939 4.340 -0.000 0.000 0.294 142 R C -2.282 174.051 176.300 0.054 0.000 1.243 142 R CA -0.388 55.740 56.100 0.046 0.000 1.023 142 R CB 0.640 30.947 30.300 0.011 0.000 1.157 142 R HN 0.569 nan 8.270 nan 0.000 0.530 143 V N 4.613 124.554 119.914 0.045 0.000 2.539 143 V HA 0.586 4.706 4.120 -0.000 0.000 0.292 143 V C 0.192 176.306 176.094 0.033 0.000 1.045 143 V CA -0.585 61.735 62.300 0.033 0.000 0.945 143 V CB 1.545 33.367 31.823 -0.002 0.000 0.993 143 V HN 0.702 nan 8.190 nan 0.000 0.464 144 R N 4.064 124.595 120.500 0.052 0.000 2.584 144 R HA 0.478 4.818 4.340 -0.000 0.000 0.276 144 R C -2.953 173.407 176.300 0.100 0.000 1.046 144 R CA -1.607 54.530 56.100 0.061 0.000 0.906 144 R CB 2.703 33.035 30.300 0.055 0.000 1.215 144 R HN 0.428 nan 8.270 nan 0.000 0.449 145 P HA 0.207 nan 4.420 nan 0.000 0.293 145 P C 0.326 177.645 177.300 0.031 0.000 1.304 145 P CA -0.546 62.593 63.100 0.064 0.000 0.767 145 P CB 0.758 32.481 31.700 0.039 0.000 1.247 146 V N -2.525 117.364 119.914 -0.041 0.000 2.788 146 V HA 0.093 4.213 4.120 -0.000 0.000 0.241 146 V C 0.275 176.098 176.094 -0.452 0.000 1.083 146 V CA 1.267 63.470 62.300 -0.161 0.000 1.103 146 V CB -0.742 31.030 31.823 -0.084 0.000 0.800 146 V HN 0.372 nan 8.190 nan 0.000 0.476 147 Y N -0.540 119.571 120.300 -0.314 0.000 2.587 147 Y HA 0.782 5.332 4.550 -0.000 0.000 0.337 147 Y C 0.534 175.919 175.900 -0.858 0.000 1.065 147 Y CA -0.030 57.746 58.100 -0.540 0.000 1.126 147 Y CB 2.022 40.275 38.460 -0.344 0.000 1.279 147 Y HN 0.168 nan 8.280 nan 0.000 0.489 148 G N 0.366 108.542 108.800 -1.041 0.000 2.340 148 G HA2 0.371 4.331 3.960 -0.000 0.000 0.298 148 G HA3 0.371 4.331 3.960 -0.000 0.000 0.298 148 G C -2.159 172.267 174.900 -0.790 0.000 1.498 148 G CA -1.088 43.404 45.100 -1.013 0.000 0.847 148 G HN 0.361 nan 8.290 nan 0.000 0.594 149 F N -0.530 119.417 119.950 -0.005 0.000 2.440 149 F HA 0.694 5.221 4.527 -0.000 0.000 0.328 149 F C 0.427 176.392 175.800 0.275 0.000 1.070 149 F CA -0.873 57.219 58.000 0.154 0.000 1.011 149 F CB 2.547 41.604 39.000 0.095 0.000 1.226 149 F HN 0.242 nan 8.300 nan 0.000 0.491 150 V N 1.989 122.193 119.914 0.483 0.000 2.462 150 V HA 0.165 4.285 4.120 -0.000 0.000 0.288 150 V C -0.602 175.614 176.094 0.204 0.000 1.020 150 V CA -1.088 61.392 62.300 0.300 0.000 0.857 150 V CB 0.978 32.932 31.823 0.219 0.000 1.013 150 V HN 0.631 nan 8.190 nan 0.000 0.431 151 D N 2.844 123.332 120.400 0.148 0.000 2.341 151 D HA 0.156 4.796 4.640 -0.000 0.000 0.233 151 D C 0.750 177.087 176.300 0.061 0.000 1.270 151 D CA 0.575 54.623 54.000 0.079 0.000 0.883 151 D CB 0.824 41.656 40.800 0.053 0.000 1.207 151 D HN 0.768 nan 8.370 nan 0.000 0.471 152 A N 1.469 124.310 122.820 0.035 0.000 2.492 152 A HA 0.059 4.379 4.320 -0.000 0.000 0.254 152 A C 0.653 178.249 177.584 0.019 0.000 1.091 152 A CA -0.198 51.854 52.037 0.025 0.000 0.768 152 A CB 0.088 19.097 19.000 0.014 0.000 1.028 152 A HN 0.528 nan 8.150 nan 0.000 0.498 153 K N 0.552 120.960 120.400 0.012 0.000 3.035 153 K HA -0.203 4.117 4.320 -0.000 0.000 0.262 153 K C 0.617 177.223 176.600 0.010 0.000 1.024 153 K CA 1.129 57.419 56.287 0.005 0.000 0.748 153 K CB -2.189 30.314 32.500 0.004 0.000 1.247 153 K HN 1.130 nan 8.250 nan 0.000 0.482 154 G N 0.532 109.343 108.800 0.019 0.000 2.940 154 G HA2 0.641 4.601 3.960 -0.000 0.000 0.164 154 G HA3 0.641 4.601 3.960 -0.000 0.000 0.164 154 G C -0.483 174.430 174.900 0.022 0.000 1.326 154 G CA -0.338 44.778 45.100 0.026 0.000 1.020 154 G HN 0.175 nan 8.290 nan 0.000 0.586 155 K N -1.513 118.909 120.400 0.037 0.000 2.557 155 K HA 0.656 4.976 4.320 -0.000 0.000 0.261 155 K C -1.822 174.812 176.600 0.057 0.000 0.932 155 K CA -0.732 55.572 56.287 0.028 0.000 0.829 155 K CB 1.870 34.381 32.500 0.019 0.000 1.358 155 K HN 0.356 nan 8.250 nan 0.000 0.430 156 S N 0.962 116.690 115.700 0.046 0.000 2.546 156 S HA 0.333 4.802 4.470 -0.000 0.000 0.272 156 S C -1.476 173.152 174.600 0.046 0.000 1.140 156 S CA -1.056 57.202 58.200 0.096 0.000 0.920 156 S CB 1.620 64.947 63.200 0.212 0.000 1.083 156 S HN 0.701 nan 8.310 nan 0.000 0.476 157 K N 1.155 121.606 120.400 0.084 0.000 2.098 157 K HA 0.746 5.066 4.320 -0.000 0.000 0.261 157 K C -1.000 175.655 176.600 0.092 0.000 0.987 157 K CA -0.773 55.556 56.287 0.069 0.000 0.916 157 K CB 0.784 33.325 32.500 0.068 0.000 1.039 157 K HN 0.334 nan 8.250 nan 0.000 0.455 158 L N 2.141 123.414 121.223 0.082 0.000 2.356 158 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 158 L C -1.706 175.249 176.870 0.142 0.000 0.996 158 L CA -0.319 54.577 54.840 0.093 0.000 0.822 158 L CB 1.737 43.799 42.059 0.005 0.000 1.256 158 L HN 0.717 nan 8.230 nan 0.000 0.413 159 D N 6.348 126.821 120.400 0.121 0.000 2.427 159 D HA 0.437 5.077 4.640 -0.000 0.000 0.226 159 D C -0.362 176.005 176.300 0.112 0.000 1.076 159 D CA 0.279 54.354 54.000 0.124 0.000 0.849 159 D CB 1.174 42.030 40.800 0.092 0.000 1.052 159 D HN 0.377 nan 8.370 nan 0.000 0.515 160 I N 1.894 122.557 120.570 0.156 0.000 2.359 160 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 160 I C 0.137 176.318 176.117 0.107 0.000 0.987 160 I CA -0.780 60.596 61.300 0.126 0.000 1.225 160 I CB 1.257 39.349 38.000 0.153 0.000 1.366 160 I HN 0.041 nan 8.210 nan 0.000 0.466 161 N N 4.622 123.353 118.700 0.053 0.000 2.448 161 N HA 0.312 5.051 4.740 -0.000 0.000 0.279 161 N C -0.792 174.638 175.510 -0.132 0.000 1.025 161 N CA -0.771 52.264 53.050 -0.024 0.000 0.898 161 N CB 1.204 39.689 38.487 -0.003 0.000 1.303 161 N HN 0.428 nan 8.380 nan 0.000 0.495 162 R N 3.300 123.609 120.500 -0.318 0.000 2.340 162 R HA 0.500 4.839 4.340 -0.000 0.000 0.300 162 R C -1.015 175.116 176.300 -0.281 0.000 1.069 162 R CA -0.050 55.748 56.100 -0.504 0.000 0.984 162 R CB 0.170 30.057 30.300 -0.688 0.000 1.003 162 R HN 0.571 nan 8.270 nan 0.000 0.459 163 L N 6.015 127.072 121.223 -0.278 0.000 2.313 163 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 163 L C -1.981 174.821 176.870 -0.113 0.000 1.010 163 L CA -2.768 51.987 54.840 -0.142 0.000 0.814 163 L CB 1.959 43.958 42.059 -0.101 0.000 1.304 163 L HN 0.581 nan 8.230 nan 0.000 0.441 164 P HA 0.130 nan 4.420 nan 0.000 0.261 164 P C -0.296 176.994 177.300 -0.016 0.000 1.183 164 P CA 0.341 63.414 63.100 -0.046 0.000 0.761 164 P CB 0.461 32.147 31.700 -0.023 0.000 0.785 165 G N 3.715 112.436 108.800 -0.130 0.000 2.489 165 G HA2 0.498 4.458 3.960 -0.000 0.000 0.305 165 G HA3 0.498 4.458 3.960 -0.000 0.000 0.305 165 G C -3.287 171.412 174.900 -0.335 0.000 1.311 165 G CA -0.844 44.075 45.100 -0.303 0.000 0.813 165 G HN 0.259 nan 8.290 nan 0.000 0.480 166 P HA 0.325 nan 4.420 nan 0.000 0.278 166 P C -2.668 174.523 177.300 -0.181 0.000 1.238 166 P CA -1.256 61.716 63.100 -0.213 0.000 0.794 166 P CB 1.060 32.669 31.700 -0.153 0.000 0.955 167 P HA 0.135 nan 4.420 nan 0.000 0.273 167 P C -0.335 176.958 177.300 -0.012 0.000 1.319 167 P CA 0.340 63.417 63.100 -0.038 0.000 0.885 167 P CB 0.144 31.834 31.700 -0.018 0.000 1.015 168 K N 1.791 122.198 120.400 0.012 0.000 2.466 168 K HA 0.557 4.877 4.320 -0.000 0.000 0.277 168 K C -1.021 175.635 176.600 0.094 0.000 1.039 168 K CA -1.075 55.238 56.287 0.043 0.000 0.904 168 K CB 1.723 34.246 32.500 0.038 0.000 1.506 168 K HN 0.089 nan 8.250 nan 0.000 0.441 169 E N 0.445 120.695 120.200 0.083 0.000 2.191 169 E HA 0.338 4.688 4.350 -0.000 0.000 0.274 169 E C -1.125 175.526 176.600 0.084 0.000 0.948 169 E CA -0.818 55.634 56.400 0.086 0.000 0.802 169 E CB 1.679 31.407 29.700 0.047 0.000 1.137 169 E HN 0.399 nan 8.360 nan 0.000 0.397 170 D N 0.872 121.308 120.400 0.059 0.000 2.652 170 D HA 0.348 4.988 4.640 -0.000 0.000 0.285 170 D C -0.840 175.411 176.300 -0.082 0.000 1.173 170 D CA -0.563 53.441 54.000 0.007 0.000 0.981 170 D CB 2.257 43.085 40.800 0.047 0.000 1.440 170 D HN 0.384 nan 8.370 nan 0.000 0.485 171 K N -0.516 119.824 120.400 -0.100 0.000 2.509 171 K HA 0.750 5.070 4.320 -0.000 0.000 0.266 171 K C -1.420 175.099 176.600 -0.135 0.000 0.987 171 K CA -0.794 55.423 56.287 -0.116 0.000 0.868 171 K CB 1.933 34.391 32.500 -0.069 0.000 1.421 171 K HN 0.315 nan 8.250 nan 0.000 0.444 172 I N 1.708 122.196 120.570 -0.137 0.000 2.533 172 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 172 I C -1.278 174.774 176.117 -0.108 0.000 1.056 172 I CA -1.238 59.981 61.300 -0.135 0.000 1.057 172 I CB 2.413 40.311 38.000 -0.170 0.000 1.240 172 I HN 0.363 nan 8.210 nan 0.000 0.423 173 V N 7.466 127.321 119.914 -0.098 0.000 2.357 173 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 173 V C 0.005 176.044 176.094 -0.091 0.000 1.018 173 V CA -0.464 61.787 62.300 -0.081 0.000 0.841 173 V CB 1.496 33.276 31.823 -0.072 0.000 0.991 173 V HN 0.442 nan 8.190 nan 0.000 0.437 174 I N 5.086 125.619 120.570 -0.062 0.000 2.304 174 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 174 I C 0.296 176.423 176.117 0.017 0.000 1.018 174 I CA -0.113 61.166 61.300 -0.036 0.000 1.260 174 I CB 0.973 38.949 38.000 -0.040 0.000 1.390 174 I HN 0.585 nan 8.210 nan 0.000 0.475 175 Q N 6.008 125.781 119.800 -0.046 0.000 2.235 175 Q HA 0.521 4.861 4.340 -0.000 0.000 0.256 175 Q C -1.310 174.806 176.000 0.193 0.000 0.951 175 Q CA -0.720 55.064 55.803 -0.032 0.000 0.890 175 Q CB 2.376 31.045 28.738 -0.115 0.000 1.279 175 Q HN 0.598 nan 8.270 nan 0.000 0.444 176 Y N -1.341 119.133 120.300 0.289 0.000 2.665 176 Y HA 0.923 5.473 4.550 -0.000 0.000 0.336 176 Y C -1.201 174.900 175.900 0.335 0.000 1.085 176 Y CA -1.402 56.938 58.100 0.399 0.000 1.096 176 Y CB 1.350 39.953 38.460 0.239 0.000 1.301 176 Y HN 0.639 nan 8.280 nan 0.000 0.493 177 A N 0.495 123.580 122.820 0.442 0.000 2.605 177 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 177 A C -1.723 175.976 177.584 0.192 0.000 1.062 177 A CA -1.050 51.082 52.037 0.158 0.000 0.682 177 A CB 1.345 20.235 19.000 -0.184 0.000 1.278 177 A HN 0.793 nan 8.150 nan 0.000 0.410 178 E N 0.049 120.328 120.200 0.132 0.000 2.331 178 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 178 E C -0.314 176.327 176.600 0.068 0.000 1.036 178 E CA -0.331 56.136 56.400 0.112 0.000 0.864 178 E CB 1.725 31.476 29.700 0.084 0.000 1.035 178 E HN 0.919 nan 8.360 nan 0.000 0.408 179 V N 0.529 120.489 119.914 0.076 0.000 2.841 179 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 179 V C -2.761 173.333 176.094 -0.000 0.000 1.090 179 V CA -2.816 59.512 62.300 0.046 0.000 0.930 179 V CB 1.592 33.485 31.823 0.117 0.000 1.014 179 V HN 0.468 nan 8.190 nan 0.000 0.425 180 P HA 0.391 nan 4.420 nan 0.000 0.272 180 P C 0.938 178.191 177.300 -0.079 0.000 1.223 180 P CA 0.329 63.407 63.100 -0.037 0.000 0.784 180 P CB 1.177 32.859 31.700 -0.031 0.000 0.923 181 A N 2.183 124.955 122.820 -0.081 0.000 1.958 181 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 181 A C 2.099 179.602 177.584 -0.135 0.000 1.178 181 A CA 2.270 54.237 52.037 -0.116 0.000 0.642 181 A CB -1.447 17.506 19.000 -0.078 0.000 0.816 181 A HN 0.724 nan 8.150 nan 0.000 0.453 182 E N 0.240 120.388 120.200 -0.087 0.000 2.219 182 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 182 E C 0.627 177.185 176.600 -0.070 0.000 0.998 182 E CA 1.029 57.388 56.400 -0.067 0.000 0.818 182 E CB -0.121 29.554 29.700 -0.041 0.000 0.741 182 E HN 0.546 nan 8.360 nan 0.000 0.477 183 E N 0.129 120.277 120.200 -0.088 0.000 2.328 183 E HA 0.000 4.350 4.350 -0.000 0.000 0.265 183 E C 0.163 176.739 176.600 -0.041 0.000 1.057 183 E CA 0.357 56.733 56.400 -0.040 0.000 0.916 183 E CB 0.960 30.674 29.700 0.024 0.000 0.993 183 E HN 0.067 nan 8.360 nan 0.000 0.446 184 T N 2.975 117.560 114.554 0.053 0.000 2.706 184 T HA -0.096 4.254 4.350 -0.000 0.000 0.255 184 T C 0.022 174.888 174.700 0.277 0.000 1.048 184 T CA 1.068 63.230 62.100 0.104 0.000 1.153 184 T CB -0.197 68.705 68.868 0.057 0.000 0.865 184 T HN 0.516 nan 8.240 nan 0.000 0.414 185 D N 2.504 123.023 120.400 0.199 0.000 2.312 185 D HA 0.264 4.904 4.640 -0.000 0.000 0.252 185 D C -2.440 173.922 176.300 0.103 0.000 1.150 185 D CA -2.064 52.005 54.000 0.114 0.000 0.870 185 D CB 1.059 41.863 40.800 0.007 0.000 1.153 185 D HN 0.071 nan 8.370 nan 0.000 0.457 189 P HA 0.105 nan 4.420 nan 0.000 0.237 189 P C 0.762 177.779 177.300 -0.472 0.000 1.178 189 P CA 0.813 63.697 63.100 -0.360 0.000 0.766 189 P CB -0.212 31.212 31.700 -0.461 0.000 0.876 190 F N 0.456 120.439 119.950 0.054 0.000 2.437 190 F HA 0.230 4.757 4.527 -0.000 0.000 0.288 190 F C 2.329 178.155 175.800 0.043 0.000 1.085 190 F CA 0.266 58.310 58.000 0.074 0.000 1.430 190 F CB -0.272 38.838 39.000 0.184 0.000 1.120 190 F HN -0.269 nan 8.300 nan 0.000 0.556 191 K N 0.487 120.977 120.400 0.150 0.000 2.362 191 K HA 0.004 4.323 4.320 -0.000 0.000 0.200 191 K C 1.843 178.467 176.600 0.039 0.000 1.046 191 K CA 0.860 57.190 56.287 0.073 0.000 0.952 191 K CB -0.136 32.374 32.500 0.018 0.000 0.753 191 K HN 0.221 nan 8.250 nan 0.000 0.466 192 A N 0.284 123.115 122.820 0.018 0.000 2.147 192 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 192 A C 1.232 178.817 177.584 0.002 0.000 1.160 192 A CA 0.664 52.697 52.037 -0.008 0.000 0.781 192 A CB 0.045 19.019 19.000 -0.043 0.000 0.842 192 A HN 0.313 nan 8.150 nan 0.000 0.475 193 G N -1.477 107.342 108.800 0.031 0.000 2.248 193 G HA2 0.082 4.042 3.960 -0.000 0.000 0.263 193 G HA3 0.082 4.042 3.960 -0.000 0.000 0.263 193 G C 0.559 175.463 174.900 0.007 0.000 1.082 193 G CA 0.296 45.419 45.100 0.038 0.000 0.863 193 G HN 1.470 nan 8.290 nan 0.000 0.495 194 A N -0.028 122.774 122.820 -0.031 0.000 2.500 194 A HA 0.512 4.832 4.320 -0.000 0.000 0.267 194 A C 1.309 178.851 177.584 -0.069 0.000 1.290 194 A CA 0.840 52.830 52.037 -0.077 0.000 0.928 194 A CB 0.036 18.953 19.000 -0.137 0.000 1.066 194 A HN 1.005 nan 8.150 nan 0.000 0.516 195 Q N 0.167 119.989 119.800 0.038 0.000 2.286 195 Q HA 0.003 4.343 4.340 -0.000 0.000 0.290 195 Q C -0.449 175.508 176.000 -0.072 0.000 1.049 195 Q CA 0.718 56.565 55.803 0.073 0.000 0.923 195 Q CB 0.492 29.304 28.738 0.123 0.000 1.183 195 Q HN 0.609 nan 8.270 nan 0.000 0.383 196 Q N 0.953 120.638 119.800 -0.192 0.000 2.217 196 Q HA 0.363 4.703 4.340 -0.000 0.000 0.217 196 Q C 0.058 175.802 176.000 -0.427 0.000 0.844 196 Q CA 0.408 56.080 55.803 -0.218 0.000 0.957 196 Q CB 1.370 30.062 28.738 -0.076 0.000 1.127 196 Q HN 0.922 nan 8.270 nan 0.000 0.503 197 G N 1.072 109.430 108.800 -0.735 0.000 2.355 197 G HA2 0.337 4.297 3.960 -0.000 0.000 0.296 197 G HA3 0.337 4.297 3.960 -0.000 0.000 0.296 197 G C -2.014 172.540 174.900 -0.577 0.000 1.507 197 G CA -0.873 43.813 45.100 -0.690 0.000 0.823 197 G HN 0.094 nan 8.290 nan 0.000 0.569 198 E N -0.553 119.553 120.200 -0.157 0.000 2.321 198 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 198 E C -1.636 175.003 176.600 0.065 0.000 0.902 198 E CA -0.953 55.433 56.400 -0.022 0.000 0.758 198 E CB 2.615 32.282 29.700 -0.056 0.000 1.213 198 E HN 0.311 nan 8.360 nan 0.000 0.426 199 I N 2.237 122.857 120.570 0.083 0.000 2.493 199 I HA 0.353 4.523 4.170 -0.000 0.000 0.298 199 I C -0.605 175.512 176.117 -0.000 0.000 0.998 199 I CA -0.779 60.554 61.300 0.055 0.000 1.137 199 I CB 1.758 39.793 38.000 0.058 0.000 1.310 199 I HN 0.612 nan 8.210 nan 0.000 0.445 200 I N 6.398 126.962 120.570 -0.010 0.000 2.330 200 I HA 0.281 4.450 4.170 -0.000 0.000 0.286 200 I C -0.791 175.296 176.117 -0.050 0.000 1.025 200 I CA -0.727 60.552 61.300 -0.034 0.000 1.197 200 I CB 1.025 39.010 38.000 -0.024 0.000 1.358 200 I HN 0.114 nan 8.210 nan 0.000 0.467 201 V N 7.244 127.107 119.914 -0.085 0.000 2.432 201 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 201 V C 0.458 176.491 176.094 -0.101 0.000 1.046 201 V CA -0.799 61.438 62.300 -0.105 0.000 0.945 201 V CB 0.634 32.344 31.823 -0.188 0.000 0.992 201 V HN 0.622 nan 8.190 nan 0.000 0.471 202 K N 5.327 125.686 120.400 -0.068 0.000 2.237 202 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 202 K C -0.853 175.709 176.600 -0.064 0.000 1.015 202 K CA -0.342 55.910 56.287 -0.058 0.000 0.949 202 K CB 0.921 33.402 32.500 -0.033 0.000 0.976 202 K HN 0.502 nan 8.250 nan 0.000 0.472 203 L N 4.501 125.686 121.223 -0.064 0.000 2.442 203 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 203 L C -0.728 176.214 176.870 0.119 0.000 1.000 203 L CA -0.438 54.396 54.840 -0.009 0.000 0.882 203 L CB 0.753 42.590 42.059 -0.369 0.000 1.207 203 L HN 0.484 nan 8.230 nan 0.000 0.443 204 I N 2.762 123.404 120.570 0.120 0.000 2.304 204 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 204 I C 0.468 176.715 176.117 0.217 0.000 1.018 204 I CA -0.177 61.197 61.300 0.125 0.000 1.260 204 I CB 1.605 39.626 38.000 0.035 0.000 1.390 204 I HN 0.567 nan 8.210 nan 0.000 0.475 205 A N 5.894 128.861 122.820 0.244 0.000 2.273 205 A HA 0.905 5.225 4.320 -0.000 0.000 0.315 205 A C -0.256 177.388 177.584 0.099 0.000 1.256 205 A CA -0.259 51.914 52.037 0.225 0.000 0.851 205 A CB 0.859 19.975 19.000 0.194 0.000 1.172 205 A HN 0.824 nan 8.150 nan 0.000 0.508 206 A N 0.000 122.865 122.820 0.076 0.000 2.254 206 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 206 A CA 0.000 52.059 52.037 0.036 0.000 0.836 206 A CB 0.000 19.017 19.000 0.028 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486