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 3i22_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.317 177.584 -0.445 0.000 1.274 1 A CA 0.000 51.673 52.037 -0.606 0.000 0.836 1 A CB 0.000 18.832 19.000 -0.280 0.000 0.831 2 A N 1.206 123.922 122.820 -0.173 0.000 2.425 2 A HA 0.568 4.888 4.320 -0.000 0.000 0.249 2 A C 0.565 178.276 177.584 0.212 0.000 1.084 2 A CA 0.418 52.459 52.037 0.007 0.000 0.781 2 A CB 0.173 19.177 19.000 0.007 0.000 1.019 2 A HN 0.527 nan 8.150 nan 0.000 0.490 3 K N 1.444 121.977 120.400 0.221 0.000 3.861 3 K HA 0.374 4.694 4.320 -0.000 0.000 0.225 3 K C -0.037 176.595 176.600 0.055 0.000 1.097 3 K CA -0.603 55.800 56.287 0.193 0.000 1.792 3 K CB -0.213 32.359 32.500 0.120 0.000 2.642 3 K HN 0.682 nan 8.250 nan 0.000 0.702 4 I N 4.125 124.693 120.570 -0.004 0.000 3.450 4 I HA -0.257 3.913 4.170 -0.000 0.000 0.336 4 I C 0.969 177.087 176.117 0.001 0.000 1.252 4 I CA 0.263 61.551 61.300 -0.020 0.000 1.427 4 I CB -0.484 37.504 38.000 -0.020 0.000 1.367 4 I HN 0.339 nan 8.210 nan 0.000 0.485 5 R N 6.382 126.882 120.500 0.000 0.000 2.716 5 R HA 0.277 4.617 4.340 -0.000 0.000 0.202 5 R C 1.392 177.696 176.300 0.006 0.000 1.114 5 R CA -0.434 55.671 56.100 0.008 0.000 1.084 5 R CB -0.055 30.251 30.300 0.009 0.000 1.282 5 R HN 0.582 nan 8.270 nan 0.000 0.506 6 R N 0.701 121.205 120.500 0.006 0.000 2.062 6 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 6 R C -0.364 175.941 176.300 0.008 0.000 1.214 6 R CA 0.670 56.774 56.100 0.006 0.000 0.951 6 R CB -0.576 29.727 30.300 0.005 0.000 0.804 6 R HN 0.384 nan 8.270 nan 0.000 0.473 7 D N 1.735 122.141 120.400 0.010 0.000 2.412 7 D HA 0.065 4.705 4.640 -0.000 0.000 0.257 7 D C -0.698 175.614 176.300 0.021 0.000 1.217 7 D CA 1.085 55.094 54.000 0.014 0.000 0.897 7 D CB 0.665 41.474 40.800 0.014 0.000 1.132 7 D HN 0.295 nan 8.370 nan 0.000 0.493 8 D N 2.119 122.535 120.400 0.027 0.000 2.266 8 D HA -0.068 4.572 4.640 -0.000 0.000 0.174 8 D C -1.105 175.225 176.300 0.049 0.000 1.096 8 D CA -0.483 53.542 54.000 0.041 0.000 0.853 8 D CB 0.853 41.671 40.800 0.030 0.000 3.128 8 D HN 0.025 nan 8.370 nan 0.000 0.484 9 E N 1.990 122.235 120.200 0.076 0.000 2.257 9 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 9 E C 0.708 177.377 176.600 0.116 0.000 1.049 9 E CA -0.330 56.120 56.400 0.082 0.000 0.876 9 E CB 1.311 31.076 29.700 0.109 0.000 1.035 9 E HN 0.343 nan 8.360 nan 0.000 0.419 10 V N 0.367 120.314 119.914 0.055 0.000 2.994 10 V HA 0.375 4.495 4.120 -0.000 0.000 0.318 10 V C 1.101 177.185 176.094 -0.017 0.000 1.085 10 V CA -0.818 61.517 62.300 0.059 0.000 0.998 10 V CB 1.726 33.565 31.823 0.026 0.000 1.063 10 V HN 0.720 nan 8.190 nan 0.000 0.447 11 I N 0.729 121.302 120.570 0.004 0.000 3.030 11 I HA 0.180 4.350 4.170 -0.000 0.000 0.270 11 I C 0.241 176.319 176.117 -0.065 0.000 1.211 11 I CA 0.618 61.862 61.300 -0.093 0.000 1.479 11 I CB 0.674 38.687 38.000 0.022 0.000 1.105 11 I HN 0.662 nan 8.210 nan 0.000 0.447 12 V N 2.614 122.513 119.914 -0.026 0.000 3.865 12 V HA -0.227 3.893 4.120 -0.000 0.000 0.463 12 V C -0.801 175.284 176.094 -0.016 0.000 0.682 12 V CA 0.459 62.745 62.300 -0.023 0.000 1.913 12 V CB -1.749 30.053 31.823 -0.034 0.000 2.326 12 V HN 0.392 nan 8.190 nan 0.000 0.496 13 L N 3.477 124.697 121.223 -0.005 0.000 2.435 13 L HA 0.871 5.210 4.340 -0.000 0.000 0.253 13 L C 0.249 177.118 176.870 -0.002 0.000 1.087 13 L CA 1.073 55.913 54.840 -0.001 0.000 0.950 13 L CB 0.912 42.976 42.059 0.008 0.000 1.304 13 L HN 0.658 nan 8.230 nan 0.000 0.453 14 T N -0.389 114.162 114.554 -0.005 0.000 3.517 14 T HA 0.757 5.107 4.350 -0.000 0.000 0.190 14 T C 0.359 175.056 174.700 -0.005 0.000 0.906 14 T CA 0.661 62.758 62.100 -0.004 0.000 1.009 14 T CB 0.150 69.015 68.868 -0.005 0.000 1.158 14 T HN 0.761 nan 8.240 nan 0.000 0.312 15 G N 0.491 109.287 108.800 -0.007 0.000 2.427 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.306 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.306 15 G C -0.958 173.937 174.900 -0.010 0.000 1.280 15 G CA 0.552 45.648 45.100 -0.007 0.000 0.837 15 G HN 0.450 nan 8.290 nan 0.000 0.482 16 K N -0.948 119.446 120.400 -0.009 0.000 1.699 16 K HA -0.207 4.113 4.320 -0.000 0.000 0.127 16 K C 0.141 176.733 176.600 -0.013 0.000 1.157 16 K CA 2.134 58.415 56.287 -0.010 0.000 0.341 16 K CB -1.548 30.946 32.500 -0.010 0.000 0.645 16 K HN 0.736 nan 8.250 nan 0.000 0.848 17 D N 1.837 122.227 120.400 -0.016 0.000 2.541 17 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 17 D C 1.162 177.447 176.300 -0.025 0.000 1.163 17 D CA 0.408 54.396 54.000 -0.021 0.000 1.077 17 D CB 0.521 41.307 40.800 -0.023 0.000 1.110 17 D HN 0.325 nan 8.370 nan 0.000 0.499 18 K N 1.101 121.487 120.400 -0.023 0.000 2.017 18 K HA 0.014 4.334 4.320 -0.000 0.000 0.207 18 K C 1.829 178.409 176.600 -0.034 0.000 1.035 18 K CA 0.407 56.680 56.287 -0.024 0.000 0.947 18 K CB -0.059 32.432 32.500 -0.016 0.000 0.749 18 K HN 0.353 nan 8.250 nan 0.000 0.443 19 G N 2.391 111.170 108.800 -0.034 0.000 3.318 19 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.230 19 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.230 19 G C -0.472 174.386 174.900 -0.071 0.000 1.317 19 G CA 0.085 45.158 45.100 -0.044 0.000 1.197 19 G HN 0.356 nan 8.290 nan 0.000 0.514 20 K N -0.594 119.759 120.400 -0.079 0.000 2.375 20 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 20 K C 0.213 176.734 176.600 -0.132 0.000 0.942 20 K CA -1.120 55.105 56.287 -0.103 0.000 0.806 20 K CB 1.696 34.153 32.500 -0.072 0.000 1.227 20 K HN 0.122 nan 8.250 nan 0.000 0.430 21 R N 0.701 121.090 120.500 -0.186 0.000 2.608 21 R HA 0.859 5.199 4.340 -0.000 0.000 0.255 21 R C -0.369 175.863 176.300 -0.113 0.000 1.086 21 R CA -1.074 54.906 56.100 -0.199 0.000 1.125 21 R CB 1.026 31.101 30.300 -0.376 0.000 1.193 21 R HN 0.821 nan 8.270 nan 0.000 0.553 22 G N 0.034 108.788 108.800 -0.076 0.000 2.411 22 G HA2 0.163 4.123 3.960 -0.000 0.000 0.295 22 G HA3 0.163 4.123 3.960 -0.000 0.000 0.295 22 G C -1.292 173.598 174.900 -0.016 0.000 1.542 22 G CA -0.953 44.122 45.100 -0.041 0.000 0.814 22 G HN 0.267 nan 8.290 nan 0.000 0.557 23 K N -0.553 119.842 120.400 -0.008 0.000 2.285 23 K HA 0.290 4.610 4.320 -0.000 0.000 0.255 23 K C 0.083 176.683 176.600 0.000 0.000 1.000 23 K CA -0.146 56.142 56.287 0.002 0.000 0.887 23 K CB 1.269 33.770 32.500 0.001 0.000 0.997 23 K HN 0.252 nan 8.250 nan 0.000 0.510 24 V N 3.039 122.955 119.914 0.004 0.000 2.347 24 V HA 0.056 4.176 4.120 -0.000 0.000 0.280 24 V C 1.134 177.229 176.094 0.001 0.000 1.021 24 V CA -0.279 62.022 62.300 0.002 0.000 0.847 24 V CB 1.338 33.164 31.823 0.005 0.000 0.990 24 V HN 0.695 nan 8.190 nan 0.000 0.444 25 K N 5.177 125.575 120.400 -0.002 0.000 2.098 25 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 25 K C 0.439 177.038 176.600 -0.002 0.000 1.051 25 K CA 1.436 57.721 56.287 -0.003 0.000 0.957 25 K CB 0.183 32.680 32.500 -0.005 0.000 0.738 25 K HN 0.929 nan 8.250 nan 0.000 0.447 26 N N -2.494 116.204 118.700 -0.002 0.000 3.043 26 N HA 0.199 4.939 4.740 -0.000 0.000 0.243 26 N C -1.962 173.548 175.510 -0.002 0.000 1.347 26 N CA -0.914 52.135 53.050 -0.002 0.000 0.896 26 N CB 1.564 40.050 38.487 -0.002 0.000 1.501 26 N HN -0.155 nan 8.380 nan 0.000 0.504 27 V N 0.878 120.791 119.914 -0.001 0.000 2.715 27 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 27 V C -0.959 175.134 176.094 -0.001 0.000 1.054 27 V CA -0.719 61.580 62.300 -0.001 0.000 0.928 27 V CB 1.346 33.169 31.823 0.000 0.000 1.007 27 V HN 0.707 nan 8.190 nan 0.000 0.437 28 L N 3.809 125.031 121.223 -0.002 0.000 2.279 28 L HA 0.590 4.930 4.340 -0.000 0.000 0.262 28 L C 0.679 177.547 176.870 -0.002 0.000 1.019 28 L CA -0.519 54.320 54.840 -0.002 0.000 0.823 28 L CB 2.295 44.353 42.059 -0.002 0.000 1.358 28 L HN 0.718 nan 8.230 nan 0.000 0.432 29 S N -2.641 113.057 115.700 -0.003 0.000 2.568 29 S HA 0.081 4.551 4.470 -0.000 0.000 0.232 29 S C 0.737 175.335 174.600 -0.003 0.000 0.975 29 S CA -0.373 57.825 58.200 -0.003 0.000 0.949 29 S CB 0.224 63.422 63.200 -0.004 0.000 0.829 29 S HN 0.499 nan 8.310 nan 0.000 0.479 30 S N 1.416 117.115 115.700 -0.003 0.000 2.660 30 S HA 0.467 4.937 4.470 -0.000 0.000 0.227 30 S C 1.477 176.076 174.600 -0.002 0.000 0.948 30 S CA 0.175 58.373 58.200 -0.002 0.000 0.948 30 S CB -0.180 63.019 63.200 -0.002 0.000 0.779 30 S HN 0.971 nan 8.310 nan 0.000 0.487 31 G N 1.779 110.577 108.800 -0.002 0.000 2.168 31 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 31 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 31 G C -0.113 174.786 174.900 -0.001 0.000 0.977 31 G CA 0.101 45.200 45.100 -0.001 0.000 0.659 31 G HN 0.371 nan 8.290 nan 0.000 0.533 32 K N 0.436 120.835 120.400 -0.001 0.000 2.221 32 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 32 K C 0.860 177.458 176.600 -0.002 0.000 0.944 32 K CA -0.137 56.149 56.287 -0.002 0.000 0.823 32 K CB 2.398 34.897 32.500 -0.002 0.000 1.113 32 K HN 0.603 nan 8.250 nan 0.000 0.431 33 V N -0.570 119.342 119.914 -0.003 0.000 3.842 33 V HA 0.660 4.780 4.120 -0.000 0.000 0.281 33 V C 0.167 176.258 176.094 -0.004 0.000 1.228 33 V CA -0.763 61.536 62.300 -0.003 0.000 0.897 33 V CB 0.877 32.698 31.823 -0.003 0.000 1.257 33 V HN 0.657 nan 8.190 nan 0.000 0.451 34 I N -0.387 120.180 120.570 -0.005 0.000 2.731 34 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 34 I C -0.610 175.503 176.117 -0.007 0.000 1.421 34 I CA -0.239 61.057 61.300 -0.006 0.000 1.071 34 I CB 2.002 39.998 38.000 -0.006 0.000 1.375 34 I HN 0.537 nan 8.210 nan 0.000 0.425 35 V N 3.734 123.643 119.914 -0.010 0.000 5.548 35 V HA 0.425 4.545 4.120 -0.000 0.000 0.276 35 V C -0.061 176.025 176.094 -0.014 0.000 1.512 35 V CA -0.583 61.710 62.300 -0.011 0.000 0.718 35 V CB 1.388 33.201 31.823 -0.016 0.000 1.393 35 V HN 0.703 nan 8.190 nan 0.000 0.415 36 E N 0.377 120.566 120.200 -0.019 0.000 2.255 36 E HA 0.468 4.818 4.350 -0.000 0.000 0.245 36 E C 0.128 176.714 176.600 -0.024 0.000 0.909 36 E CA 0.316 56.705 56.400 -0.020 0.000 0.747 36 E CB 0.493 30.181 29.700 -0.020 0.000 1.215 36 E HN 1.053 nan 8.360 nan 0.000 0.424 37 G N 4.348 113.136 108.800 -0.021 0.000 2.289 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 37 G C 0.217 175.103 174.900 -0.023 0.000 1.089 37 G CA 0.368 45.455 45.100 -0.022 0.000 0.939 37 G HN 0.574 nan 8.290 nan 0.000 0.499 38 I N -0.865 119.692 120.570 -0.021 0.000 4.323 38 I HA 0.208 4.378 4.170 -0.000 0.000 0.328 38 I C 1.834 177.941 176.117 -0.017 0.000 1.310 38 I CA 0.322 61.610 61.300 -0.021 0.000 1.186 38 I CB 0.133 38.120 38.000 -0.021 0.000 1.130 38 I HN 0.252 nan 8.210 nan 0.000 0.411 39 N N 0.673 119.364 118.700 -0.016 0.000 2.571 39 N HA 0.154 4.894 4.740 -0.000 0.000 0.195 39 N C 0.308 175.808 175.510 -0.016 0.000 1.040 39 N CA 0.098 53.140 53.050 -0.014 0.000 0.890 39 N CB 0.052 38.531 38.487 -0.013 0.000 1.233 39 N HN 0.046 nan 8.380 nan 0.000 0.435 40 L N 1.698 122.910 121.223 -0.018 0.000 3.544 40 L HA -0.117 4.223 4.340 -0.000 0.000 0.404 40 L C 0.651 177.507 176.870 -0.022 0.000 1.080 40 L CA -0.038 54.789 54.840 -0.022 0.000 0.763 40 L CB -1.511 40.535 42.059 -0.022 0.000 1.168 40 L HN -0.004 nan 8.230 nan 0.000 0.723 41 V N -0.122 119.775 119.914 -0.027 0.000 6.625 41 V HA 0.720 4.840 4.120 -0.000 0.000 0.279 41 V C 0.013 176.077 176.094 -0.050 0.000 1.662 41 V CA -0.470 61.813 62.300 -0.029 0.000 0.603 41 V CB 1.203 33.015 31.823 -0.019 0.000 1.529 41 V HN 0.841 nan 8.190 nan 0.000 0.377 42 K N 0.621 120.983 120.400 -0.063 0.000 2.588 42 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 42 K C -1.633 174.869 176.600 -0.164 0.000 0.972 42 K CA -0.468 55.738 56.287 -0.135 0.000 0.821 42 K CB 1.907 34.315 32.500 -0.154 0.000 1.249 42 K HN 0.735 nan 8.250 nan 0.000 0.442 43 K N 3.386 123.671 120.400 -0.191 0.000 2.483 43 K HA 0.254 4.574 4.320 -0.000 0.000 0.256 43 K C -0.850 175.655 176.600 -0.158 0.000 0.961 43 K CA -0.665 55.551 56.287 -0.118 0.000 0.873 43 K CB 0.600 33.072 32.500 -0.047 0.000 1.107 43 K HN 0.632 nan 8.250 nan 0.000 0.432 44 H N 2.057 121.126 119.070 -0.002 0.000 3.109 44 H HA 0.048 4.604 4.556 -0.000 0.000 0.298 44 H C -0.040 175.287 175.328 -0.002 0.000 1.248 44 H CA -0.132 55.915 56.048 -0.002 0.000 1.204 44 H CB 0.014 29.774 29.762 -0.002 0.000 1.367 44 H HN 0.300 nan 8.280 nan 0.000 0.592 45 Q N 1.432 121.268 119.800 0.060 0.000 2.304 45 Q HA -0.037 4.303 4.340 -0.000 0.000 0.301 45 Q C 0.197 176.222 176.000 0.043 0.000 1.063 45 Q CA 0.687 56.515 55.803 0.042 0.000 0.947 45 Q CB 0.771 29.518 28.738 0.016 0.000 1.201 45 Q HN 0.549 nan 8.270 nan 0.000 0.389 46 K N 3.702 124.123 120.400 0.035 0.000 2.237 46 K HA 0.254 4.574 4.320 -0.000 0.000 0.270 46 K C -1.537 175.074 176.600 0.019 0.000 1.015 46 K CA -1.033 55.271 56.287 0.028 0.000 0.949 46 K CB 0.115 32.628 32.500 0.021 0.000 0.976 46 K HN 0.479 nan 8.250 nan 0.000 0.472 47 P HA 0.289 nan 4.420 nan 0.000 0.341 47 P C -1.024 176.281 177.300 0.009 0.000 1.332 47 P CA -0.463 62.644 63.100 0.011 0.000 0.769 47 P CB 0.615 32.322 31.700 0.011 0.000 1.726 48 V N -0.583 119.335 119.914 0.007 0.000 2.851 48 V HA 0.190 4.310 4.120 -0.000 0.000 0.290 48 V C -2.454 173.642 176.094 0.004 0.000 1.330 48 V CA -1.324 60.979 62.300 0.005 0.000 0.944 48 V CB 1.934 33.760 31.823 0.004 0.000 1.090 48 V HN 0.285 nan 8.190 nan 0.000 0.436 49 P HA 0.172 nan 4.420 nan 0.000 0.250 49 P C -0.024 177.277 177.300 0.002 0.000 1.239 49 P CA 0.954 64.055 63.100 0.003 0.000 0.756 49 P CB 0.033 31.735 31.700 0.003 0.000 1.013 50 A N 0.386 123.207 122.820 0.002 0.000 2.508 50 A HA 0.443 4.763 4.320 -0.000 0.000 0.336 50 A C 0.107 177.692 177.584 0.002 0.000 1.360 50 A CA -0.617 51.422 52.037 0.002 0.000 0.841 50 A CB -0.477 18.524 19.000 0.002 0.000 1.136 50 A HN 0.107 nan 8.150 nan 0.000 0.489 51 L N 0.933 122.157 121.223 0.002 0.000 3.550 51 L HA -0.215 4.125 4.340 -0.000 0.000 0.523 51 L C -0.372 176.499 176.870 0.002 0.000 1.312 51 L CA 0.723 55.563 54.840 0.002 0.000 0.864 51 L CB -1.130 40.930 42.059 0.001 0.000 1.592 51 L HN 0.929 nan 8.230 nan 0.000 0.859 52 N N 1.100 119.801 118.700 0.002 0.000 3.429 52 N HA 0.187 4.927 4.740 -0.000 0.000 0.221 52 N C -0.960 174.552 175.510 0.003 0.000 1.195 52 N CA -0.444 52.608 53.050 0.003 0.000 0.938 52 N CB 0.873 39.362 38.487 0.003 0.000 1.609 52 N HN 0.283 nan 8.380 nan 0.000 0.704 53 Q N 3.306 123.108 119.800 0.003 0.000 2.851 53 Q HA 0.334 4.674 4.340 -0.000 0.000 0.331 53 Q C -1.451 174.552 176.000 0.004 0.000 0.979 53 Q CA -1.401 54.404 55.803 0.004 0.000 0.955 53 Q CB 1.342 30.082 28.738 0.003 0.000 1.298 53 Q HN 0.579 nan 8.270 nan 0.000 0.432 54 P HA 0.038 nan 4.420 nan 0.000 0.210 54 P C 0.767 178.071 177.300 0.007 0.000 1.173 54 P CA 0.728 63.831 63.100 0.005 0.000 0.898 54 P CB 0.084 31.787 31.700 0.005 0.000 0.758 55 G N 0.418 109.224 108.800 0.011 0.000 2.341 55 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.292 55 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.292 55 G C 0.485 175.394 174.900 0.016 0.000 1.021 55 G CA 0.209 45.318 45.100 0.015 0.000 0.905 55 G HN 0.823 nan 8.290 nan 0.000 0.508 56 G N 0.038 108.846 108.800 0.012 0.000 3.113 56 G HA2 0.659 4.619 3.960 -0.000 0.000 0.301 56 G HA3 0.659 4.619 3.960 -0.000 0.000 0.301 56 G C 0.289 175.187 174.900 -0.003 0.000 1.606 56 G CA -0.281 44.823 45.100 0.007 0.000 1.060 56 G HN 1.321 nan 8.290 nan 0.000 0.540 57 I N 0.156 120.726 120.570 -0.000 0.000 2.932 57 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 57 I C 0.018 176.086 176.117 -0.081 0.000 1.227 57 I CA -0.305 60.968 61.300 -0.044 0.000 1.429 57 I CB 0.506 38.453 38.000 -0.089 0.000 1.339 57 I HN 0.069 nan 8.210 nan 0.000 0.589 58 V N 4.908 124.762 119.914 -0.100 0.000 2.785 58 V HA 0.213 4.333 4.120 -0.000 0.000 0.300 58 V C 0.765 176.793 176.094 -0.111 0.000 1.062 58 V CA -0.269 61.981 62.300 -0.083 0.000 1.029 58 V CB 1.224 33.012 31.823 -0.059 0.000 1.024 58 V HN 0.956 nan 8.190 nan 0.000 0.477 59 E N 1.563 121.718 120.200 -0.076 0.000 3.254 59 E HA 0.170 4.520 4.350 -0.000 0.000 0.184 59 E C -0.527 176.044 176.600 -0.047 0.000 0.967 59 E CA -0.385 55.973 56.400 -0.070 0.000 1.311 59 E CB 0.500 30.163 29.700 -0.060 0.000 1.071 59 E HN 0.511 nan 8.360 nan 0.000 0.456 60 K N 1.258 121.632 120.400 -0.043 0.000 2.132 60 K HA 0.244 4.564 4.320 -0.000 0.000 0.241 60 K C 0.930 177.514 176.600 -0.027 0.000 1.000 60 K CA -0.483 55.785 56.287 -0.030 0.000 0.911 60 K CB 0.578 33.062 32.500 -0.026 0.000 1.093 60 K HN 0.153 nan 8.250 nan 0.000 0.460 61 E N 0.110 120.297 120.200 -0.021 0.000 2.766 61 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 61 E C -0.133 176.458 176.600 -0.016 0.000 1.427 61 E CA -0.522 55.867 56.400 -0.018 0.000 1.085 61 E CB 0.305 29.995 29.700 -0.016 0.000 1.074 61 E HN 0.481 nan 8.360 nan 0.000 0.651 62 A N -0.594 122.218 122.820 -0.014 0.000 4.431 62 A HA 0.695 5.015 4.320 -0.000 0.000 0.247 62 A C -1.427 176.151 177.584 -0.009 0.000 0.974 62 A CA -0.150 51.881 52.037 -0.011 0.000 0.633 62 A CB 0.453 19.447 19.000 -0.011 0.000 1.698 62 A HN 0.791 nan 8.150 nan 0.000 0.843 63 A N -0.417 122.398 122.820 -0.008 0.000 2.355 63 A HA 0.771 5.091 4.320 -0.000 0.000 0.324 63 A C -0.821 176.759 177.584 -0.006 0.000 1.117 63 A CA -0.189 51.844 52.037 -0.007 0.000 0.785 63 A CB 0.904 19.901 19.000 -0.005 0.000 1.254 63 A HN 1.586 nan 8.150 nan 0.000 0.453 64 I N 1.961 122.527 120.570 -0.006 0.000 2.787 64 I HA 0.187 4.357 4.170 -0.000 0.000 0.275 64 I C -1.003 175.110 176.117 -0.005 0.000 1.371 64 I CA -0.003 61.294 61.300 -0.006 0.000 0.949 64 I CB 0.117 38.112 38.000 -0.008 0.000 1.407 64 I HN 0.805 nan 8.210 nan 0.000 0.557 65 Q N 2.224 122.022 119.800 -0.004 0.000 3.192 65 Q HA -0.156 4.184 4.340 -0.000 0.000 0.031 65 Q C 0.231 176.230 176.000 -0.002 0.000 1.686 65 Q CA 1.006 56.807 55.803 -0.003 0.000 0.259 65 Q CB -0.187 28.550 28.738 -0.002 0.000 0.583 65 Q HN 0.586 nan 8.270 nan 0.000 0.322 66 V N 1.990 121.904 119.914 -0.001 0.000 3.052 66 V HA -0.135 3.985 4.120 -0.000 0.000 0.254 66 V C 2.133 178.227 176.094 -0.000 0.000 1.100 66 V CA 2.206 64.505 62.300 -0.001 0.000 1.112 66 V CB 0.498 32.322 31.823 0.001 0.000 0.738 66 V HN 0.847 nan 8.190 nan 0.000 0.469 67 S N 1.781 117.481 115.700 0.001 0.000 2.363 67 S HA -0.216 4.254 4.470 -0.000 0.000 0.218 67 S C 1.311 175.912 174.600 0.000 0.000 1.035 67 S CA 2.230 60.431 58.200 0.002 0.000 1.043 67 S CB -0.611 62.590 63.200 0.002 0.000 0.986 67 S HN 0.712 nan 8.310 nan 0.000 0.423 68 N N 0.565 119.265 118.700 -0.000 0.000 2.623 68 N HA 0.307 5.047 4.740 -0.000 0.000 0.263 68 N C -1.468 174.041 175.510 -0.002 0.000 1.218 68 N CA -0.019 53.031 53.050 -0.001 0.000 0.949 68 N CB 0.736 39.223 38.487 -0.001 0.000 1.270 68 N HN 0.133 nan 8.380 nan 0.000 0.507 69 V N 0.396 120.308 119.914 -0.003 0.000 2.577 69 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 69 V C -0.518 175.573 176.094 -0.005 0.000 1.042 69 V CA -1.002 61.296 62.300 -0.003 0.000 0.872 69 V CB 1.621 33.441 31.823 -0.004 0.000 0.998 69 V HN 0.211 nan 8.190 nan 0.000 0.423 70 A N 5.756 128.577 122.820 0.003 0.000 2.355 70 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 70 A C -0.401 177.195 177.584 0.020 0.000 1.117 70 A CA -0.751 51.285 52.037 -0.001 0.000 0.785 70 A CB 1.221 20.227 19.000 0.010 0.000 1.254 70 A HN 0.957 nan 8.150 nan 0.000 0.453 71 I N -0.479 120.084 120.570 -0.012 0.000 2.395 71 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 71 I C -0.306 175.885 176.117 0.123 0.000 1.023 71 I CA -0.295 61.019 61.300 0.022 0.000 1.350 71 I CB 0.579 38.534 38.000 -0.075 0.000 1.409 71 I HN 0.614 nan 8.210 nan 0.000 0.507 72 F N 6.295 126.252 119.950 0.013 0.000 2.459 72 F HA 0.092 4.619 4.527 -0.000 0.000 0.346 72 F C 1.157 177.030 175.800 0.121 0.000 1.128 72 F CA 0.076 58.106 58.000 0.051 0.000 1.268 72 F CB 0.799 39.821 39.000 0.036 0.000 1.161 72 F HN 0.813 nan 8.300 nan 0.000 0.583 73 N N 2.955 121.434 118.700 -0.367 0.000 2.266 73 N HA 0.213 4.953 4.740 -0.000 0.000 0.217 73 N C 0.645 175.941 175.510 -0.357 0.000 1.211 73 N CA 0.486 53.462 53.050 -0.123 0.000 0.881 73 N CB 0.671 39.304 38.487 0.243 0.000 1.153 73 N HN 0.762 nan 8.380 nan 0.000 0.489 74 A N 0.297 122.659 122.820 -0.764 0.000 3.275 74 A HA -0.328 3.992 4.320 -0.000 0.000 0.241 74 A C 2.084 179.511 177.584 -0.261 0.000 0.607 74 A CA 2.246 53.994 52.037 -0.481 0.000 1.181 74 A CB -2.386 16.483 19.000 -0.220 0.000 1.304 74 A HN 1.129 nan 8.150 nan 0.000 0.682 75 A N -1.229 121.455 122.820 -0.226 0.000 2.070 75 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 75 A C 2.135 179.639 177.584 -0.132 0.000 1.159 75 A CA 2.872 54.809 52.037 -0.167 0.000 0.656 75 A CB -0.806 18.073 19.000 -0.202 0.000 0.800 75 A HN 1.964 nan 8.150 nan 0.000 0.453 76 T N -6.406 108.061 114.554 -0.146 0.000 2.975 76 T HA 0.423 4.773 4.350 -0.000 0.000 0.261 76 T C 1.301 175.949 174.700 -0.086 0.000 0.984 76 T CA 1.062 63.109 62.100 -0.088 0.000 0.911 76 T CB 0.143 68.982 68.868 -0.048 0.000 1.127 76 T HN 1.699 nan 8.240 nan 0.000 0.514 77 G N 1.767 110.451 108.800 -0.195 0.000 2.198 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 77 G C -0.091 174.850 174.900 0.068 0.000 1.025 77 G CA 0.798 45.824 45.100 -0.124 0.000 0.769 77 G HN 0.751 nan 8.290 nan 0.000 0.507 78 K N -1.238 119.150 120.400 -0.020 0.000 2.054 78 K HA 0.884 5.204 4.320 -0.000 0.000 0.248 78 K C -0.223 176.469 176.600 0.154 0.000 1.019 78 K CA -0.429 55.939 56.287 0.135 0.000 0.855 78 K CB 1.233 33.777 32.500 0.072 0.000 1.473 78 K HN 0.764 nan 8.250 nan 0.000 0.483 79 A N 1.119 124.017 122.820 0.130 0.000 2.401 79 A HA 0.735 5.055 4.320 -0.000 0.000 0.310 79 A C -1.527 176.090 177.584 0.054 0.000 1.075 79 A CA -0.330 51.772 52.037 0.107 0.000 0.746 79 A CB 0.946 20.010 19.000 0.107 0.000 1.277 79 A HN 0.775 nan 8.150 nan 0.000 0.425 80 D N 0.049 120.460 120.400 0.017 0.000 3.145 80 D HA 0.442 5.082 4.640 -0.000 0.000 0.345 80 D C -0.203 176.059 176.300 -0.064 0.000 1.391 80 D CA -0.608 53.390 54.000 -0.003 0.000 0.930 80 D CB 0.045 40.866 40.800 0.035 0.000 1.451 80 D HN 0.358 nan 8.370 nan 0.000 0.555 81 R N -0.757 119.705 120.500 -0.064 0.000 2.544 81 R HA 0.833 5.173 4.340 -0.000 0.000 0.205 81 R C 0.904 177.077 176.300 -0.211 0.000 1.324 81 R CA 0.259 56.298 56.100 -0.103 0.000 1.008 81 R CB -0.536 29.739 30.300 -0.040 0.000 2.138 81 R HN 0.465 nan 8.270 nan 0.000 0.514 82 V N -5.491 114.306 119.914 -0.196 0.000 6.049 82 V HA 0.791 4.911 4.120 -0.000 0.000 0.066 82 V C 0.113 176.058 176.094 -0.249 0.000 0.830 82 V CA -0.191 61.918 62.300 -0.317 0.000 1.223 82 V CB -0.353 31.160 31.823 -0.516 0.000 2.267 82 V HN 1.021 nan 8.190 nan 0.000 0.464 83 G N 0.339 108.813 108.800 -0.544 0.000 2.885 83 G HA2 0.225 4.185 3.960 -0.000 0.000 0.685 83 G HA3 0.225 4.185 3.960 -0.000 0.000 0.685 83 G C -1.366 172.970 174.900 -0.939 0.000 1.216 83 G CA -0.427 44.395 45.100 -0.462 0.000 0.790 83 G HN 1.029 nan 8.290 nan 0.000 0.631 84 F N 2.730 122.486 119.950 -0.323 0.000 2.426 84 F HA 0.924 5.451 4.527 -0.000 0.000 0.348 84 F C 0.724 176.388 175.800 -0.228 0.000 1.124 84 F CA -0.827 56.989 58.000 -0.307 0.000 1.008 84 F CB 2.162 41.080 39.000 -0.137 0.000 1.139 84 F HN 0.527 nan 8.300 nan 0.000 0.452 85 R N 3.968 124.403 120.500 -0.109 0.000 3.070 85 R HA 0.283 4.623 4.340 -0.000 0.000 0.249 85 R C -1.880 174.578 176.300 0.263 0.000 1.124 85 R CA -0.916 55.268 56.100 0.140 0.000 1.111 85 R CB 0.791 31.290 30.300 0.331 0.000 1.268 85 R HN 0.756 nan 8.270 nan 0.000 0.466 86 F N 2.069 122.066 119.950 0.079 0.000 3.218 86 F HA 0.422 4.949 4.527 -0.000 0.000 0.197 86 F C 0.145 175.991 175.800 0.075 0.000 1.585 86 F CA 0.122 58.169 58.000 0.079 0.000 0.982 86 F CB 0.932 39.962 39.000 0.050 0.000 1.909 86 F HN 0.513 nan 8.300 nan 0.000 0.262 87 E N -0.468 119.344 120.200 -0.647 0.000 2.422 87 E HA 0.197 4.547 4.350 -0.000 0.000 0.146 87 E C -0.723 175.589 176.600 -0.480 0.000 0.861 87 E CA 0.215 56.287 56.400 -0.547 0.000 1.354 87 E CB 0.076 29.436 29.700 -0.567 0.000 1.294 87 E HN 0.479 nan 8.360 nan 0.000 0.586 88 D N -0.786 119.384 120.400 -0.383 0.000 2.485 88 D HA 0.211 4.851 4.640 -0.000 0.000 0.068 88 D C 1.469 177.892 176.300 0.205 0.000 1.457 88 D CA 1.034 54.995 54.000 -0.064 0.000 1.133 88 D CB -0.458 40.284 40.800 -0.098 0.000 2.781 88 D HN 0.069 nan 8.370 nan 0.000 0.220 89 G N 1.211 110.231 108.800 0.366 0.000 2.877 89 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.211 89 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.211 89 G C 0.614 175.652 174.900 0.230 0.000 1.367 89 G CA 1.153 46.413 45.100 0.266 0.000 0.807 89 G HN 0.374 nan 8.290 nan 0.000 0.666 90 K N -0.619 119.894 120.400 0.189 0.000 2.362 90 K HA 0.382 4.702 4.320 -0.000 0.000 0.245 90 K C 1.309 178.022 176.600 0.188 0.000 1.040 90 K CA -0.404 55.932 56.287 0.082 0.000 0.961 90 K CB 0.885 33.338 32.500 -0.079 0.000 1.252 90 K HN 0.068 nan 8.250 nan 0.000 0.503 91 K N 0.326 120.799 120.400 0.121 0.000 2.335 91 K HA 0.046 4.366 4.320 -0.000 0.000 0.195 91 K C 0.070 176.731 176.600 0.103 0.000 1.058 91 K CA 0.422 56.811 56.287 0.170 0.000 0.988 91 K CB 0.082 32.672 32.500 0.151 0.000 0.880 91 K HN 0.550 nan 8.250 nan 0.000 0.513 92 V N 0.128 120.047 119.914 0.010 0.000 3.845 92 V HA -0.326 3.794 4.120 -0.000 0.000 0.547 92 V C -1.200 174.741 176.094 -0.256 0.000 0.686 92 V CA 0.274 62.500 62.300 -0.123 0.000 2.113 92 V CB -0.379 31.293 31.823 -0.251 0.000 2.501 92 V HN 0.391 nan 8.190 nan 0.000 0.522 93 R N 1.583 121.896 120.500 -0.312 0.000 2.574 93 R HA 0.753 5.093 4.340 -0.000 0.000 0.288 93 R C -0.586 175.604 176.300 -0.184 0.000 1.004 93 R CA 0.050 55.849 56.100 -0.502 0.000 0.895 93 R CB 1.770 31.764 30.300 -0.510 0.000 1.191 93 R HN 0.902 nan 8.270 nan 0.000 0.444 94 F N 0.790 120.757 119.950 0.028 0.000 2.389 94 F HA 0.453 4.980 4.527 -0.000 0.000 0.327 94 F C -0.688 175.242 175.800 0.216 0.000 1.204 94 F CA -1.416 56.674 58.000 0.150 0.000 1.209 94 F CB 0.257 39.300 39.000 0.073 0.000 1.460 94 F HN 0.307 nan 8.300 nan 0.000 0.537 95 F N 1.366 121.379 119.950 0.106 0.000 1.957 95 F HA -0.237 4.290 4.527 -0.000 0.000 0.219 95 F C 1.110 176.961 175.800 0.084 0.000 1.027 95 F CA -0.023 58.008 58.000 0.052 0.000 0.655 95 F CB -0.926 38.077 39.000 0.005 0.000 0.551 95 F HN 0.509 nan 8.300 nan 0.000 0.662 96 K N 1.811 122.342 120.400 0.218 0.000 1.885 96 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 96 K C 1.011 177.665 176.600 0.090 0.000 1.093 96 K CA 0.893 57.272 56.287 0.153 0.000 1.427 96 K CB -0.493 32.064 32.500 0.095 0.000 0.899 96 K HN 0.866 nan 8.250 nan 0.000 0.297 97 S N -1.112 114.627 115.700 0.066 0.000 6.547 97 S HA -0.167 4.303 4.470 -0.000 0.000 0.076 97 S C 0.373 174.970 174.600 -0.006 0.000 1.283 97 S CA -0.016 58.197 58.200 0.022 0.000 1.275 97 S CB -0.545 62.680 63.200 0.041 0.000 1.550 97 S HN 0.530 nan 8.310 nan 0.000 0.510 98 N N 1.246 119.959 118.700 0.023 0.000 3.014 98 N HA 0.800 5.540 4.740 -0.000 0.000 0.307 98 N C -0.904 174.603 175.510 -0.006 0.000 1.362 98 N CA -0.071 52.966 53.050 -0.023 0.000 0.714 98 N CB 0.506 38.959 38.487 -0.057 0.000 1.349 98 N HN 0.394 nan 8.380 nan 0.000 0.452 99 S N -1.691 113.972 115.700 -0.062 0.000 2.546 99 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 99 S C -1.497 172.994 174.600 -0.183 0.000 1.067 99 S CA -0.597 57.582 58.200 -0.036 0.000 0.944 99 S CB 0.706 63.931 63.200 0.041 0.000 1.155 99 S HN 0.620 nan 8.310 nan 0.000 0.449 100 E N 0.379 120.370 120.200 -0.349 0.000 2.715 100 E HA 0.106 4.456 4.350 -0.000 0.000 0.224 100 E C -0.612 175.862 176.600 -0.210 0.000 0.962 100 E CA -0.367 55.807 56.400 -0.377 0.000 1.145 100 E CB 0.701 29.992 29.700 -0.681 0.000 1.083 100 E HN 0.567 nan 8.360 nan 0.000 0.506 101 T N 2.251 116.765 114.554 -0.067 0.000 2.367 101 T HA -0.033 4.317 4.350 -0.000 0.000 0.207 101 T C -0.166 174.515 174.700 -0.032 0.000 1.065 101 T CA 0.940 63.053 62.100 0.021 0.000 1.252 101 T CB -0.217 68.650 68.868 -0.002 0.000 1.023 101 T HN 0.137 nan 8.240 nan 0.000 0.462 102 I N 0.000 120.572 120.570 0.003 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 102 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494