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 1sjn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTTLAIVRL DPGLPLPSRA HDGDAGVDLY SAEDVELAPG RRALVRTGVA DATA SEQUENCE VAVPFGMVGL VHPRSGLATR VGLSIVNSPG TIDAGYRGEI KVALINLDPA DATA SEQUENCE APIVVHRGDR IAQLLVQRVE LVELVEVSSF DEAGLASTSR 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 S N -0.790 114.915 115.700 0.009 0.000 2.788 2 S HA 0.717 5.177 4.470 -0.017 0.000 0.291 2 S C -0.031 174.576 174.600 0.011 0.000 1.061 2 S CA 0.052 58.258 58.200 0.009 0.000 0.923 2 S CB 2.151 65.356 63.200 0.007 0.000 1.339 2 S HN 0.384 nan 8.310 nan 0.000 0.591 3 T N 0.353 114.914 114.554 0.012 0.000 2.922 3 T HA 0.628 4.969 4.350 -0.017 0.000 0.281 3 T C -0.179 174.529 174.700 0.013 0.000 1.005 3 T CA -0.179 61.930 62.100 0.015 0.000 0.982 3 T CB 0.824 69.704 68.868 0.020 0.000 1.158 3 T HN 0.882 nan 8.240 nan 0.000 0.566 4 T N 0.867 115.430 114.554 0.015 0.000 2.874 4 T HA 0.634 4.974 4.350 -0.017 0.000 0.281 4 T C -0.545 174.164 174.700 0.016 0.000 0.994 4 T CA -0.824 61.284 62.100 0.014 0.000 1.015 4 T CB 0.948 69.824 68.868 0.013 0.000 1.028 4 T HN 0.430 nan 8.240 nan 0.000 0.523 5 L N 1.749 122.981 121.223 0.015 0.000 2.342 5 L HA 0.707 5.037 4.340 -0.017 0.000 0.276 5 L C -0.044 176.837 176.870 0.017 0.000 0.997 5 L CA -0.689 54.161 54.840 0.017 0.000 0.838 5 L CB 0.810 42.878 42.059 0.015 0.000 1.224 5 L HN 1.029 nan 8.230 nan 0.000 0.416 6 A N 6.071 128.902 122.820 0.019 0.000 2.409 6 A HA 0.575 4.885 4.320 -0.017 0.000 0.262 6 A C -0.478 177.116 177.584 0.017 0.000 1.113 6 A CA -0.124 51.922 52.037 0.016 0.000 0.790 6 A CB 0.118 19.126 19.000 0.014 0.000 1.046 6 A HN 0.824 nan 8.150 nan 0.000 0.496 7 I N 2.813 123.393 120.570 0.016 0.000 2.569 7 I HA 0.524 4.684 4.170 -0.017 0.000 0.290 7 I C -1.358 174.768 176.117 0.014 0.000 1.088 7 I CA -0.719 60.593 61.300 0.019 0.000 1.047 7 I CB 2.087 40.103 38.000 0.026 0.000 1.237 7 I HN 0.360 nan 8.210 nan 0.000 0.421 8 V N 7.421 127.342 119.914 0.011 0.000 2.417 8 V HA 0.480 4.590 4.120 -0.017 0.000 0.291 8 V C 0.104 176.205 176.094 0.012 0.000 1.024 8 V CA -0.662 61.641 62.300 0.006 0.000 0.861 8 V CB 1.638 33.459 31.823 -0.004 0.000 0.985 8 V HN 0.633 nan 8.190 nan 0.000 0.436 9 R N 4.470 124.976 120.500 0.010 0.000 2.308 9 R HA 0.328 4.658 4.340 -0.017 0.000 0.325 9 R C 0.825 177.128 176.300 0.005 0.000 1.161 9 R CA -0.268 55.839 56.100 0.011 0.000 1.022 9 R CB 0.464 30.767 30.300 0.004 0.000 1.091 9 R HN 0.684 nan 8.270 nan 0.000 0.497 10 L N 0.563 121.791 121.223 0.008 0.000 2.141 10 L HA -0.107 4.224 4.340 -0.017 0.000 0.209 10 L C 0.939 177.811 176.870 0.004 0.000 1.094 10 L CA 1.179 56.021 54.840 0.004 0.000 0.763 10 L CB -0.053 42.010 42.059 0.006 0.000 0.908 10 L HN 0.481 nan 8.230 nan 0.000 0.437 11 D N -0.304 120.100 120.400 0.007 0.000 2.473 11 D HA 0.169 4.799 4.640 -0.017 0.000 0.226 11 D C -1.855 174.437 176.300 -0.012 0.000 1.089 11 D CA -1.967 52.033 54.000 0.000 0.000 0.883 11 D CB 1.595 42.399 40.800 0.007 0.000 1.029 11 D HN -0.083 nan 8.370 nan 0.000 0.517 12 P HA 0.058 nan 4.420 nan 0.000 0.230 12 P C 1.266 178.544 177.300 -0.037 0.000 1.158 12 P CA 0.363 63.449 63.100 -0.023 0.000 0.769 12 P CB 0.359 32.049 31.700 -0.017 0.000 0.807 13 G N -0.895 107.882 108.800 -0.039 0.000 2.650 13 G HA2 0.011 3.962 3.960 -0.017 0.000 0.214 13 G HA3 0.011 3.962 3.960 -0.017 0.000 0.214 13 G C 0.465 175.310 174.900 -0.092 0.000 1.136 13 G CA 0.080 45.148 45.100 -0.053 0.000 0.789 13 G HN 0.222 nan 8.290 nan 0.000 0.536 14 L N 0.832 121.988 121.223 -0.111 0.000 2.379 14 L HA 0.373 4.703 4.340 -0.017 0.000 0.269 14 L C -2.047 174.663 176.870 -0.267 0.000 1.084 14 L CA -2.214 52.492 54.840 -0.223 0.000 0.802 14 L CB 1.481 43.434 42.059 -0.176 0.000 1.175 14 L HN -0.125 nan 8.230 nan 0.000 0.448 15 P HA 0.085 nan 4.420 nan 0.000 0.272 15 P C -0.625 176.598 177.300 -0.129 0.000 1.223 15 P CA -0.583 62.330 63.100 -0.312 0.000 0.784 15 P CB 0.529 31.999 31.700 -0.384 0.000 0.923 16 L N 4.733 125.951 121.223 -0.009 0.000 2.455 16 L HA 0.243 4.573 4.340 -0.017 0.000 0.272 16 L C -2.110 174.863 176.870 0.171 0.000 1.174 16 L CA -1.475 53.405 54.840 0.066 0.000 0.869 16 L CB -0.790 41.289 42.059 0.035 0.000 1.130 16 L HN 0.313 nan 8.230 nan 0.000 0.474 17 P HA 0.176 nan 4.420 nan 0.000 0.267 17 P C -1.353 176.003 177.300 0.093 0.000 1.200 17 P CA -0.006 63.198 63.100 0.174 0.000 0.772 17 P CB 0.673 32.428 31.700 0.092 0.000 0.855 18 S N 1.532 117.270 115.700 0.063 0.000 2.579 18 S HA 0.515 4.975 4.470 -0.017 0.000 0.272 18 S C -0.873 173.728 174.600 0.002 0.000 1.141 18 S CA -1.136 57.083 58.200 0.030 0.000 0.843 18 S CB 1.698 64.918 63.200 0.034 0.000 1.122 18 S HN 0.344 nan 8.310 nan 0.000 0.468 19 R N 0.911 121.409 120.500 -0.004 0.000 2.205 19 R HA 0.553 4.883 4.340 -0.017 0.000 0.342 19 R C 1.284 177.562 176.300 -0.037 0.000 1.058 19 R CA 0.107 56.202 56.100 -0.008 0.000 0.904 19 R CB 0.379 30.681 30.300 0.003 0.000 1.089 19 R HN 0.881 nan 8.270 nan 0.000 0.471 20 A N 4.035 126.817 122.820 -0.064 0.000 1.883 20 A HA -0.126 4.184 4.320 -0.017 0.000 0.217 20 A C 0.081 177.418 177.584 -0.411 0.000 1.186 20 A CA 1.266 53.172 52.037 -0.218 0.000 0.624 20 A CB -0.284 18.591 19.000 -0.208 0.000 0.822 20 A HN 0.803 nan 8.150 nan 0.000 0.444 21 H N -2.231 116.841 119.070 0.002 0.000 2.622 21 H HA 0.460 5.005 4.556 -0.018 0.000 0.363 21 H C -0.126 175.202 175.328 0.001 0.000 1.151 21 H CA -0.583 55.466 56.048 0.003 0.000 1.184 21 H CB 1.112 30.875 29.762 0.002 0.000 1.643 21 H HN 0.164 nan 8.280 nan 0.000 0.531 22 D N 1.597 122.070 120.400 0.121 0.000 2.182 22 D HA -0.106 4.524 4.640 -0.017 0.000 0.201 22 D C 1.964 178.296 176.300 0.054 0.000 0.986 22 D CA 1.688 55.726 54.000 0.062 0.000 0.847 22 D CB 0.059 40.886 40.800 0.046 0.000 0.942 22 D HN 0.802 nan 8.370 nan 0.000 0.467 23 G N -0.560 108.278 108.800 0.064 0.000 2.939 23 G HA2 -0.049 3.901 3.960 -0.017 0.000 0.210 23 G HA3 -0.049 3.901 3.960 -0.017 0.000 0.210 23 G C 0.162 175.084 174.900 0.036 0.000 1.160 23 G CA -0.291 44.831 45.100 0.037 0.000 0.770 23 G HN 0.054 nan 8.290 nan 0.000 0.543 24 D N 0.538 120.976 120.400 0.063 0.000 2.488 24 D HA 0.310 4.940 4.640 -0.017 0.000 0.238 24 D C 1.477 177.793 176.300 0.027 0.000 1.138 24 D CA 0.412 54.445 54.000 0.055 0.000 0.873 24 D CB 1.610 42.467 40.800 0.096 0.000 1.183 24 D HN 0.090 nan 8.370 nan 0.000 0.458 25 A N 2.775 125.604 122.820 0.014 0.000 1.968 25 A HA 0.203 4.513 4.320 -0.017 0.000 0.217 25 A C 1.158 178.727 177.584 -0.026 0.000 1.169 25 A CA 1.378 53.412 52.037 -0.003 0.000 0.638 25 A CB -0.153 18.847 19.000 -0.000 0.000 0.812 25 A HN 0.520 nan 8.150 nan 0.000 0.446 26 G N -1.370 107.416 108.800 -0.023 0.000 2.537 26 G HA2 0.534 4.485 3.960 -0.017 0.000 0.308 26 G HA3 0.534 4.485 3.960 -0.017 0.000 0.308 26 G C -0.685 174.197 174.900 -0.029 0.000 1.237 26 G CA 0.133 45.205 45.100 -0.047 0.000 0.968 26 G HN 0.899 nan 8.290 nan 0.000 0.481 27 V N -1.234 118.655 119.914 -0.041 0.000 2.513 27 V HA 0.568 4.678 4.120 -0.017 0.000 0.299 27 V C -0.924 175.128 176.094 -0.071 0.000 1.035 27 V CA -1.236 61.040 62.300 -0.039 0.000 0.889 27 V CB 1.772 33.583 31.823 -0.021 0.000 0.988 27 V HN 0.476 nan 8.190 nan 0.000 0.440 28 D N 3.873 124.206 120.400 -0.112 0.000 2.350 28 D HA 0.512 5.142 4.640 -0.017 0.000 0.249 28 D C -0.143 175.986 176.300 -0.285 0.000 1.119 28 D CA 0.259 54.138 54.000 -0.201 0.000 0.886 28 D CB 1.594 42.230 40.800 -0.273 0.000 1.195 28 D HN 0.609 nan 8.370 nan 0.000 0.437 29 L N 2.256 123.337 121.223 -0.237 0.000 2.325 29 L HA 0.362 4.692 4.340 -0.017 0.000 0.279 29 L C -0.287 176.415 176.870 -0.280 0.000 1.054 29 L CA -0.873 53.862 54.840 -0.175 0.000 0.804 29 L CB 0.607 42.638 42.059 -0.047 0.000 1.200 29 L HN 0.292 nan 8.230 nan 0.000 0.436 30 Y N 0.120 120.431 120.300 0.019 0.000 2.453 30 Y HA 0.282 4.822 4.550 -0.016 0.000 0.326 30 Y C 0.644 176.558 175.900 0.025 0.000 1.186 30 Y CA -0.334 57.779 58.100 0.023 0.000 1.200 30 Y CB 1.776 40.248 38.460 0.020 0.000 1.247 30 Y HN 0.455 nan 8.280 nan 0.000 0.482 31 S N 0.664 116.485 115.700 0.203 0.000 2.489 31 S HA 0.443 4.903 4.470 -0.017 0.000 0.277 31 S C 0.744 175.415 174.600 0.119 0.000 1.230 31 S CA -0.227 58.049 58.200 0.126 0.000 1.053 31 S CB 0.542 63.799 63.200 0.095 0.000 0.955 31 S HN 0.821 nan 8.310 nan 0.000 0.488 32 A N 4.021 126.892 122.820 0.086 0.000 2.206 32 A HA 0.206 4.516 4.320 -0.017 0.000 0.211 32 A C 0.665 178.277 177.584 0.047 0.000 1.158 32 A CA 0.385 52.458 52.037 0.059 0.000 0.761 32 A CB -0.249 18.780 19.000 0.047 0.000 0.801 32 A HN 0.903 nan 8.150 nan 0.000 0.473 33 E N -0.531 119.698 120.200 0.049 0.000 2.416 33 E HA 0.421 4.761 4.350 -0.017 0.000 0.273 33 E C -1.911 174.709 176.600 0.034 0.000 0.935 33 E CA -1.094 55.327 56.400 0.036 0.000 0.784 33 E CB 0.939 30.654 29.700 0.026 0.000 1.301 33 E HN 0.071 nan 8.360 nan 0.000 0.454 34 D N 1.086 121.500 120.400 0.023 0.000 2.225 34 D HA 0.390 5.020 4.640 -0.017 0.000 0.248 34 D C -0.891 175.397 176.300 -0.020 0.000 1.096 34 D CA -0.294 53.706 54.000 -0.001 0.000 0.863 34 D CB 2.214 43.021 40.800 0.012 0.000 1.156 34 D HN 0.230 nan 8.370 nan 0.000 0.450 35 V N 1.560 121.445 119.914 -0.048 0.000 2.969 35 V HA 0.261 4.371 4.120 -0.017 0.000 0.304 35 V C -1.509 174.546 176.094 -0.064 0.000 1.192 35 V CA -0.716 61.560 62.300 -0.040 0.000 0.962 35 V CB 2.456 34.266 31.823 -0.021 0.000 1.045 35 V HN 0.566 nan 8.190 nan 0.000 0.428 36 E N 5.447 125.618 120.200 -0.049 0.000 2.158 36 E HA 0.596 4.936 4.350 -0.017 0.000 0.271 36 E C -1.629 174.951 176.600 -0.033 0.000 0.911 36 E CA -0.706 55.663 56.400 -0.052 0.000 0.767 36 E CB 1.665 31.338 29.700 -0.045 0.000 1.120 36 E HN 0.737 nan 8.360 nan 0.000 0.405 37 L N 4.033 125.236 121.223 -0.032 0.000 2.276 37 L HA 0.539 4.869 4.340 -0.017 0.000 0.286 37 L C 0.289 177.149 176.870 -0.017 0.000 1.024 37 L CA -0.793 54.034 54.840 -0.021 0.000 0.826 37 L CB 1.429 43.477 42.059 -0.019 0.000 1.211 37 L HN 0.620 nan 8.230 nan 0.000 0.422 38 A N 5.429 128.241 122.820 -0.013 0.000 2.346 38 A HA 0.490 4.800 4.320 -0.017 0.000 0.252 38 A C -2.291 175.288 177.584 -0.008 0.000 1.089 38 A CA -1.175 50.856 52.037 -0.010 0.000 0.797 38 A CB -0.366 18.630 19.000 -0.008 0.000 1.047 38 A HN 0.458 nan 8.150 nan 0.000 0.494 39 P HA 0.145 nan 4.420 nan 0.000 0.260 39 P C 0.989 178.286 177.300 -0.006 0.000 1.172 39 P CA 2.240 65.336 63.100 -0.006 0.000 0.760 39 P CB 0.276 31.974 31.700 -0.004 0.000 0.773 40 G N 2.148 110.944 108.800 -0.006 0.000 2.205 40 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.261 40 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.261 40 G C 0.324 175.221 174.900 -0.006 0.000 0.980 40 G CA -0.296 44.801 45.100 -0.006 0.000 0.632 40 G HN 0.488 nan 8.290 nan 0.000 0.533 41 R N 0.510 121.006 120.500 -0.006 0.000 2.532 41 R HA 0.716 5.046 4.340 -0.017 0.000 0.272 41 R C 0.894 177.190 176.300 -0.007 0.000 1.032 41 R CA -0.332 55.764 56.100 -0.006 0.000 1.089 41 R CB 0.832 31.128 30.300 -0.007 0.000 1.098 41 R HN 0.779 nan 8.270 nan 0.000 0.526 42 R N -0.614 119.883 120.500 -0.006 0.000 2.888 42 R HA 0.888 5.218 4.340 -0.017 0.000 0.266 42 R C -1.266 175.032 176.300 -0.004 0.000 1.020 42 R CA -1.032 55.065 56.100 -0.005 0.000 0.963 42 R CB 1.962 32.259 30.300 -0.004 0.000 1.197 42 R HN 0.553 nan 8.270 nan 0.000 0.481 43 A N 1.397 124.216 122.820 -0.003 0.000 2.572 43 A HA 0.539 4.849 4.320 -0.017 0.000 0.295 43 A C -1.868 175.718 177.584 0.003 0.000 1.072 43 A CA -0.845 51.192 52.037 -0.000 0.000 0.691 43 A CB 2.009 21.007 19.000 -0.002 0.000 1.291 43 A HN 0.584 nan 8.150 nan 0.000 0.404 44 L N 2.115 123.341 121.223 0.006 0.000 2.262 44 L HA 0.633 4.963 4.340 -0.017 0.000 0.288 44 L C -0.945 175.934 176.870 0.016 0.000 1.035 44 L CA -0.161 54.685 54.840 0.010 0.000 0.820 44 L CB 0.998 43.064 42.059 0.012 0.000 1.204 44 L HN 0.426 nan 8.230 nan 0.000 0.424 45 V N 5.737 125.662 119.914 0.018 0.000 2.435 45 V HA 0.516 4.626 4.120 -0.017 0.000 0.290 45 V C 0.439 176.554 176.094 0.034 0.000 1.030 45 V CA -0.810 61.505 62.300 0.024 0.000 0.881 45 V CB 1.497 33.333 31.823 0.022 0.000 0.983 45 V HN 0.638 nan 8.190 nan 0.000 0.445 46 R N 1.977 122.500 120.500 0.039 0.000 2.438 46 R HA 0.315 4.645 4.340 -0.017 0.000 0.287 46 R C 1.075 177.409 176.300 0.058 0.000 1.077 46 R CA 0.311 56.440 56.100 0.048 0.000 1.034 46 R CB 0.879 31.205 30.300 0.043 0.000 0.993 46 R HN 0.926 nan 8.270 nan 0.000 0.459 47 T N -1.549 113.046 114.554 0.067 0.000 3.022 47 T HA 0.151 4.491 4.350 -0.017 0.000 0.250 47 T C 1.360 176.115 174.700 0.091 0.000 1.060 47 T CA 0.273 62.424 62.100 0.085 0.000 1.013 47 T CB 0.517 69.433 68.868 0.080 0.000 0.982 47 T HN 0.811 nan 8.240 nan 0.000 0.508 48 G N 1.219 110.060 108.800 0.068 0.000 2.162 48 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.260 48 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.260 48 G C 0.153 175.084 174.900 0.052 0.000 0.976 48 G CA 0.468 45.600 45.100 0.053 0.000 0.655 48 G HN 1.599 nan 8.290 nan 0.000 0.533 49 V N -3.309 116.642 119.914 0.062 0.000 2.914 49 V HA 1.015 5.125 4.120 -0.017 0.000 0.314 49 V C 0.007 176.132 176.094 0.051 0.000 1.084 49 V CA -0.501 61.831 62.300 0.054 0.000 0.963 49 V CB 1.966 33.830 31.823 0.067 0.000 1.025 49 V HN 1.828 nan 8.190 nan 0.000 0.432 50 A N 2.567 125.406 122.820 0.031 0.000 2.401 50 A HA 1.001 5.311 4.320 -0.017 0.000 0.310 50 A C -0.401 177.198 177.584 0.025 0.000 1.075 50 A CA -0.182 51.866 52.037 0.019 0.000 0.746 50 A CB 1.876 20.852 19.000 -0.038 0.000 1.277 50 A HN 2.362 nan 8.150 nan 0.000 0.425 51 V N -1.997 117.942 119.914 0.043 0.000 3.074 51 V HA 0.954 5.064 4.120 -0.017 0.000 0.314 51 V C -0.033 176.086 176.094 0.042 0.000 1.117 51 V CA -0.425 61.901 62.300 0.042 0.000 1.014 51 V CB 1.730 33.585 31.823 0.053 0.000 1.057 51 V HN 1.831 nan 8.190 nan 0.000 0.438 52 A N 2.098 124.940 122.820 0.037 0.000 2.786 52 A HA 0.705 5.015 4.320 -0.017 0.000 0.346 52 A C -0.240 177.372 177.584 0.048 0.000 1.265 52 A CA -0.496 51.565 52.037 0.041 0.000 0.858 52 A CB 0.058 19.076 19.000 0.029 0.000 1.118 52 A HN 1.172 nan 8.150 nan 0.000 0.482 53 V N 3.463 123.412 119.914 0.057 0.000 2.540 53 V HA 0.066 4.176 4.120 -0.017 0.000 0.297 53 V C -1.906 174.220 176.094 0.053 0.000 1.024 53 V CA -0.548 61.779 62.300 0.044 0.000 1.105 53 V CB 0.360 32.205 31.823 0.036 0.000 0.938 53 V HN 0.667 nan 8.190 nan 0.000 0.482 54 P HA 0.025 nan 4.420 nan 0.000 0.267 54 P C -0.315 177.042 177.300 0.095 0.000 1.200 54 P CA -0.261 62.886 63.100 0.078 0.000 0.772 54 P CB 0.287 32.024 31.700 0.061 0.000 0.855 55 F N 2.365 122.323 119.950 0.014 0.000 2.607 55 F HA 0.274 4.792 4.527 -0.014 0.000 0.374 55 F C 1.560 177.367 175.800 0.011 0.000 1.104 55 F CA 2.009 60.018 58.000 0.014 0.000 1.296 55 F CB -0.131 38.876 39.000 0.013 0.000 1.085 55 F HN 0.658 nan 8.300 nan 0.000 0.584 56 G N 4.732 113.180 108.800 -0.588 0.000 2.194 56 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.236 56 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.236 56 G C -0.077 174.718 174.900 -0.177 0.000 0.987 56 G CA 0.185 45.083 45.100 -0.337 0.000 0.635 56 G HN 0.644 nan 8.290 nan 0.000 0.520 57 M N -0.569 118.945 119.600 -0.143 0.000 2.796 57 M HA 0.802 5.272 4.480 -0.017 0.000 0.303 57 M C -0.573 175.676 176.300 -0.084 0.000 1.240 57 M CA -1.101 54.149 55.300 -0.083 0.000 0.831 57 M CB 2.690 35.269 32.600 -0.036 0.000 1.750 57 M HN 0.237 nan 8.290 nan 0.000 0.484 58 V N 0.038 119.918 119.914 -0.057 0.000 2.925 58 V HA 0.850 4.960 4.120 -0.017 0.000 0.311 58 V C -0.770 175.302 176.094 -0.037 0.000 1.104 58 V CA -0.331 61.941 62.300 -0.047 0.000 0.954 58 V CB 2.262 34.056 31.823 -0.048 0.000 1.022 58 V HN 0.910 nan 8.190 nan 0.000 0.427 59 G N 5.044 113.825 108.800 -0.031 0.000 2.367 59 G HA2 0.661 4.612 3.960 -0.017 0.000 0.314 59 G HA3 0.661 4.612 3.960 -0.017 0.000 0.314 59 G C -1.306 173.562 174.900 -0.053 0.000 1.130 59 G CA -0.549 44.528 45.100 -0.039 0.000 0.864 59 G HN 0.759 nan 8.290 nan 0.000 0.486 60 L N 1.994 123.161 121.223 -0.094 0.000 2.376 60 L HA 0.361 4.691 4.340 -0.017 0.000 0.275 60 L C -0.508 176.270 176.870 -0.154 0.000 0.987 60 L CA -1.017 53.762 54.840 -0.102 0.000 0.828 60 L CB 2.474 44.452 42.059 -0.135 0.000 1.249 60 L HN 0.189 nan 8.230 nan 0.000 0.409 61 V N 2.724 122.627 119.914 -0.018 0.000 2.348 61 V HA 0.345 4.455 4.120 -0.017 0.000 0.270 61 V C -0.165 176.030 176.094 0.168 0.000 1.037 61 V CA -0.311 61.996 62.300 0.012 0.000 0.872 61 V CB 0.606 32.436 31.823 0.012 0.000 1.002 61 V HN 0.649 nan 8.190 nan 0.000 0.464 62 H N 5.008 124.065 119.070 -0.022 0.000 2.621 62 H HA 0.440 4.980 4.556 -0.027 0.000 0.360 62 H C -2.468 172.847 175.328 -0.022 0.000 1.163 62 H CA -2.396 53.640 56.048 -0.020 0.000 1.194 62 H CB 2.583 32.334 29.762 -0.018 0.000 1.649 62 H HN 0.411 nan 8.280 nan 0.000 0.532 63 P HA 0.090 nan 4.420 nan 0.000 0.274 63 P C -0.578 176.745 177.300 0.037 0.000 1.237 63 P CA -0.286 62.837 63.100 0.038 0.000 0.793 63 P CB 0.829 32.534 31.700 0.007 0.000 0.977 64 R N 0.684 121.194 120.500 0.017 0.000 2.357 64 R HA 0.182 4.512 4.340 -0.017 0.000 0.296 64 R C 1.547 177.852 176.300 0.008 0.000 1.052 64 R CA -0.099 56.007 56.100 0.011 0.000 0.988 64 R CB 0.470 30.769 30.300 -0.002 0.000 1.025 64 R HN 0.557 nan 8.270 nan 0.000 0.469 65 S N 1.885 117.590 115.700 0.008 0.000 2.387 65 S HA -0.106 4.355 4.470 -0.017 0.000 0.226 65 S C 1.984 176.586 174.600 0.003 0.000 1.026 65 S CA 0.898 59.100 58.200 0.003 0.000 0.972 65 S CB -0.329 62.873 63.200 0.002 0.000 0.814 65 S HN 0.779 nan 8.310 nan 0.000 0.477 66 G N 2.326 111.130 108.800 0.006 0.000 2.514 66 G HA2 -0.120 3.830 3.960 -0.017 0.000 0.217 66 G HA3 -0.120 3.830 3.960 -0.017 0.000 0.217 66 G C 1.464 176.368 174.900 0.008 0.000 1.198 66 G CA 1.088 46.192 45.100 0.008 0.000 0.780 66 G HN 0.512 nan 8.290 nan 0.000 0.565 67 L N 0.754 121.981 121.223 0.008 0.000 2.191 67 L HA -0.032 4.298 4.340 -0.017 0.000 0.212 67 L C 3.345 180.218 176.870 0.005 0.000 1.103 67 L CA 0.753 55.598 54.840 0.009 0.000 0.769 67 L CB -0.290 41.775 42.059 0.009 0.000 0.908 67 L HN 0.339 nan 8.230 nan 0.000 0.438 68 A N -0.634 122.187 122.820 0.002 0.000 1.873 68 A HA -0.162 4.148 4.320 -0.017 0.000 0.215 68 A C 2.377 179.960 177.584 -0.002 0.000 1.186 68 A CA 2.203 54.239 52.037 -0.002 0.000 0.616 68 A CB -0.726 18.271 19.000 -0.005 0.000 0.823 68 A HN 0.308 nan 8.150 nan 0.000 0.442 69 T N -1.190 113.363 114.554 -0.001 0.000 2.809 69 T HA -0.051 4.289 4.350 -0.017 0.000 0.260 69 T C 2.128 176.828 174.700 0.002 0.000 1.039 69 T CA 1.293 63.392 62.100 -0.001 0.000 1.141 69 T CB -0.160 68.707 68.868 -0.001 0.000 0.869 69 T HN 0.475 nan 8.240 nan 0.000 0.437 70 R N 0.763 121.266 120.500 0.004 0.000 2.096 70 R HA -0.058 4.272 4.340 -0.017 0.000 0.235 70 R C 1.881 178.185 176.300 0.007 0.000 1.127 70 R CA 1.597 57.701 56.100 0.007 0.000 0.968 70 R CB 0.060 30.366 30.300 0.011 0.000 0.861 70 R HN 0.440 nan 8.270 nan 0.000 0.440 71 V N -5.600 114.317 119.914 0.006 0.000 3.392 71 V HA 0.455 4.565 4.120 -0.017 0.000 0.294 71 V C 0.545 176.640 176.094 0.001 0.000 1.561 71 V CA 0.265 62.568 62.300 0.005 0.000 1.056 71 V CB 0.666 32.493 31.823 0.008 0.000 0.882 71 V HN 0.313 nan 8.190 nan 0.000 0.440 72 G N 1.274 110.074 108.800 -0.000 0.000 2.143 72 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.248 72 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.248 72 G C -0.252 174.646 174.900 -0.004 0.000 0.991 72 G CA 0.392 45.490 45.100 -0.003 0.000 0.689 72 G HN 0.876 nan 8.290 nan 0.000 0.522 73 L N 1.241 122.462 121.223 -0.002 0.000 2.410 73 L HA 0.746 5.076 4.340 -0.017 0.000 0.273 73 L C 0.484 177.351 176.870 -0.004 0.000 1.152 73 L CA 1.001 55.839 54.840 -0.003 0.000 0.855 73 L CB 1.423 43.482 42.059 -0.000 0.000 1.129 73 L HN 0.329 nan 8.230 nan 0.000 0.463 74 S N 4.138 119.835 115.700 -0.005 0.000 2.794 74 S HA 0.734 5.194 4.470 -0.017 0.000 0.299 74 S C -1.051 173.546 174.600 -0.005 0.000 1.179 74 S CA -0.713 57.483 58.200 -0.007 0.000 0.838 74 S CB 0.946 64.139 63.200 -0.011 0.000 1.206 74 S HN 0.480 nan 8.310 nan 0.000 0.523 75 I N 2.205 122.771 120.570 -0.006 0.000 2.447 75 I HA 0.321 4.481 4.170 -0.017 0.000 0.287 75 I C 0.852 176.964 176.117 -0.008 0.000 1.023 75 I CA -0.608 60.690 61.300 -0.003 0.000 1.083 75 I CB 2.087 40.090 38.000 0.004 0.000 1.245 75 I HN 0.461 nan 8.210 nan 0.000 0.434 76 V N 4.448 124.357 119.914 -0.008 0.000 2.343 76 V HA -0.230 3.881 4.120 -0.017 0.000 0.247 76 V C 1.745 177.831 176.094 -0.012 0.000 1.051 76 V CA 1.996 64.290 62.300 -0.010 0.000 1.036 76 V CB -0.626 31.192 31.823 -0.009 0.000 0.654 76 V HN 0.955 nan 8.190 nan 0.000 0.451 77 N N -0.431 118.262 118.700 -0.011 0.000 2.279 77 N HA 0.033 4.763 4.740 -0.017 0.000 0.226 77 N C 0.465 175.969 175.510 -0.010 0.000 1.126 77 N CA 0.155 53.197 53.050 -0.013 0.000 0.846 77 N CB 0.306 38.783 38.487 -0.017 0.000 1.050 77 N HN 0.321 nan 8.380 nan 0.000 0.502 78 S N 2.459 118.153 115.700 -0.010 0.000 2.549 78 S HA 0.174 4.635 4.470 -0.017 0.000 0.286 78 S C -2.065 172.520 174.600 -0.025 0.000 1.314 78 S CA -0.837 57.357 58.200 -0.009 0.000 1.062 78 S CB 0.094 63.279 63.200 -0.025 0.000 0.865 78 S HN 0.293 nan 8.310 nan 0.000 0.498 79 P HA 0.269 nan 4.420 nan 0.000 0.281 79 P C -0.003 177.328 177.300 0.052 0.000 1.252 79 P CA -0.374 62.767 63.100 0.067 0.000 0.778 79 P CB 0.444 32.216 31.700 0.121 0.000 0.895 80 G N 2.269 111.099 108.800 0.050 0.000 2.398 80 G HA2 0.289 4.239 3.960 -0.017 0.000 0.246 80 G HA3 0.289 4.239 3.960 -0.017 0.000 0.246 80 G C -0.264 174.631 174.900 -0.008 0.000 1.289 80 G CA -0.138 44.964 45.100 0.003 0.000 0.869 80 G HN 0.445 nan 8.290 nan 0.000 0.543 81 T N 3.615 118.145 114.554 -0.039 0.000 2.733 81 T HA 0.345 4.685 4.350 -0.017 0.000 0.294 81 T C 0.218 174.863 174.700 -0.093 0.000 0.956 81 T CA -0.282 61.788 62.100 -0.051 0.000 0.987 81 T CB 0.874 69.713 68.868 -0.049 0.000 0.920 81 T HN 0.232 nan 8.240 nan 0.000 0.470 82 I N 3.966 124.492 120.570 -0.074 0.000 2.328 82 I HA 0.285 4.445 4.170 -0.017 0.000 0.287 82 I C 0.418 176.516 176.117 -0.031 0.000 1.012 82 I CA -0.890 60.363 61.300 -0.078 0.000 1.195 82 I CB 0.773 38.762 38.000 -0.018 0.000 1.350 82 I HN 0.542 nan 8.210 nan 0.000 0.464 83 D N 4.623 125.006 120.400 -0.029 0.000 2.313 83 D HA 0.231 4.861 4.640 -0.017 0.000 0.247 83 D C 1.119 177.458 176.300 0.065 0.000 1.094 83 D CA -0.163 53.842 54.000 0.009 0.000 0.925 83 D CB 2.065 42.872 40.800 0.011 0.000 1.188 83 D HN 0.577 nan 8.370 nan 0.000 0.430 84 A N 2.134 124.976 122.820 0.036 0.000 1.948 84 A HA -0.155 4.155 4.320 -0.017 0.000 0.220 84 A C 1.982 179.634 177.584 0.113 0.000 1.177 84 A CA 2.066 54.141 52.037 0.064 0.000 0.636 84 A CB -0.782 18.239 19.000 0.035 0.000 0.815 84 A HN 0.672 nan 8.150 nan 0.000 0.449 85 G N -2.833 106.041 108.800 0.123 0.000 2.744 85 G HA2 0.109 4.059 3.960 -0.017 0.000 0.211 85 G HA3 0.109 4.059 3.960 -0.017 0.000 0.211 85 G C 0.413 175.401 174.900 0.145 0.000 1.143 85 G CA 0.361 45.538 45.100 0.128 0.000 0.788 85 G HN 0.493 nan 8.290 nan 0.000 0.534 86 Y N 1.412 121.727 120.300 0.025 0.000 2.336 86 Y HA 0.482 5.039 4.550 0.011 0.000 0.335 86 Y C 0.856 176.767 175.900 0.018 0.000 1.046 86 Y CA -1.052 57.059 58.100 0.019 0.000 1.198 86 Y CB 0.852 39.320 38.460 0.013 0.000 1.182 86 Y HN -0.120 nan 8.280 nan 0.000 0.502 87 R N 4.272 124.508 120.500 -0.440 0.000 2.596 87 R HA 0.260 4.590 4.340 -0.017 0.000 0.369 87 R C 0.379 176.351 176.300 -0.546 0.000 1.042 87 R CA 0.195 56.078 56.100 -0.361 0.000 1.120 87 R CB 0.602 30.798 30.300 -0.173 0.000 1.353 87 R HN 0.859 nan 8.270 nan 0.000 0.564 88 G N 0.528 108.599 108.800 -1.215 0.000 2.543 88 G HA2 0.119 4.069 3.960 -0.017 0.000 0.290 88 G HA3 0.119 4.069 3.960 -0.017 0.000 0.290 88 G C -0.601 174.089 174.900 -0.350 0.000 1.310 88 G CA -0.401 44.232 45.100 -0.779 0.000 1.025 88 G HN 0.126 nan 8.290 nan 0.000 0.502 89 E N -0.724 119.446 120.200 -0.050 0.000 2.344 89 E HA 0.132 4.472 4.350 -0.017 0.000 0.270 89 E C 0.129 176.872 176.600 0.237 0.000 1.021 89 E CA -0.304 56.144 56.400 0.080 0.000 0.887 89 E CB 0.397 30.134 29.700 0.062 0.000 0.997 89 E HN 0.224 nan 8.360 nan 0.000 0.429 90 I N 4.976 125.667 120.570 0.202 0.000 2.533 90 I HA 0.049 4.209 4.170 -0.017 0.000 0.284 90 I C 0.340 176.520 176.117 0.105 0.000 1.109 90 I CA 0.407 61.812 61.300 0.174 0.000 1.412 90 I CB 0.452 38.521 38.000 0.117 0.000 1.396 90 I HN 0.400 nan 8.210 nan 0.000 0.543 91 K N 5.409 125.854 120.400 0.074 0.000 2.318 91 K HA 0.694 5.004 4.320 -0.017 0.000 0.249 91 K C -1.304 175.310 176.600 0.022 0.000 0.942 91 K CA -0.847 55.469 56.287 0.048 0.000 0.808 91 K CB 2.881 35.410 32.500 0.049 0.000 1.189 91 K HN 0.245 nan 8.250 nan 0.000 0.428 92 V N 1.537 121.464 119.914 0.020 0.000 2.448 92 V HA 0.343 4.454 4.120 -0.017 0.000 0.295 92 V C -0.274 175.824 176.094 0.008 0.000 1.025 92 V CA -0.943 61.364 62.300 0.011 0.000 0.859 92 V CB 1.443 33.274 31.823 0.013 0.000 0.988 92 V HN 0.912 nan 8.190 nan 0.000 0.431 93 A N 6.767 129.589 122.820 0.002 0.000 2.922 93 A HA 0.560 4.870 4.320 -0.017 0.000 0.298 93 A C -0.018 177.565 177.584 -0.001 0.000 1.588 93 A CA -0.201 51.836 52.037 -0.000 0.000 1.288 93 A CB -0.557 18.440 19.000 -0.005 0.000 1.130 93 A HN 0.806 nan 8.150 nan 0.000 0.557 94 L N 1.736 122.960 121.223 0.001 0.000 2.417 94 L HA 0.472 4.802 4.340 -0.017 0.000 0.268 94 L C 0.149 177.017 176.870 -0.004 0.000 1.158 94 L CA 0.040 54.879 54.840 -0.001 0.000 0.819 94 L CB 1.036 43.094 42.059 -0.001 0.000 1.112 94 L HN 0.653 nan 8.230 nan 0.000 0.458 95 I N 2.196 122.763 120.570 -0.005 0.000 2.722 95 I HA 0.289 4.449 4.170 -0.017 0.000 0.295 95 I C -0.875 175.237 176.117 -0.007 0.000 1.161 95 I CA -0.640 60.656 61.300 -0.006 0.000 1.032 95 I CB 2.210 40.206 38.000 -0.007 0.000 1.244 95 I HN 0.514 nan 8.210 nan 0.000 0.421 96 N N 7.191 125.886 118.700 -0.008 0.000 2.437 96 N HA 0.306 5.036 4.740 -0.017 0.000 0.243 96 N C -0.113 175.393 175.510 -0.007 0.000 1.041 96 N CA -0.123 52.923 53.050 -0.008 0.000 0.940 96 N CB 0.674 39.156 38.487 -0.009 0.000 1.133 96 N HN 0.674 nan 8.380 nan 0.000 0.506 97 L N 1.308 122.528 121.223 -0.007 0.000 2.628 97 L HA 0.233 4.563 4.340 -0.017 0.000 0.229 97 L C 0.361 177.228 176.870 -0.006 0.000 1.137 97 L CA -0.170 54.666 54.840 -0.007 0.000 0.909 97 L CB -0.256 41.798 42.059 -0.008 0.000 1.137 97 L HN 0.457 nan 8.230 nan 0.000 0.470 98 D N 0.737 121.134 120.400 -0.005 0.000 2.345 98 D HA 0.094 4.724 4.640 -0.017 0.000 0.247 98 D C -1.345 174.953 176.300 -0.004 0.000 1.108 98 D CA -1.484 52.514 54.000 -0.004 0.000 0.894 98 D CB 1.435 42.233 40.800 -0.003 0.000 1.203 98 D HN -0.122 nan 8.370 nan 0.000 0.430 99 P HA 0.062 nan 4.420 nan 0.000 0.229 99 P C -0.030 177.268 177.300 -0.003 0.000 1.160 99 P CA 0.587 63.685 63.100 -0.003 0.000 0.777 99 P CB 0.481 32.179 31.700 -0.003 0.000 0.814 100 A N -1.215 121.603 122.820 -0.002 0.000 2.027 100 A HA 0.597 4.907 4.320 -0.017 0.000 0.196 100 A C 1.082 178.665 177.584 -0.001 0.000 1.573 100 A CA 0.448 52.484 52.037 -0.002 0.000 1.097 100 A CB -0.263 18.737 19.000 -0.001 0.000 1.196 100 A HN 0.163 nan 8.150 nan 0.000 0.462 101 A N 1.626 124.445 122.820 -0.001 0.000 2.274 101 A HA 0.674 4.985 4.320 -0.017 0.000 0.309 101 A C -2.835 174.747 177.584 -0.003 0.000 1.226 101 A CA -1.573 50.464 52.037 -0.001 0.000 0.853 101 A CB -0.068 18.933 19.000 0.001 0.000 1.146 101 A HN 0.156 nan 8.150 nan 0.000 0.518 102 P HA 0.245 nan 4.420 nan 0.000 0.269 102 P C -0.728 176.565 177.300 -0.012 0.000 1.215 102 P CA 0.254 63.348 63.100 -0.010 0.000 0.780 102 P CB 0.449 32.142 31.700 -0.011 0.000 0.898 103 I N 1.561 122.120 120.570 -0.020 0.000 2.378 103 I HA 0.259 4.419 4.170 -0.017 0.000 0.291 103 I C -0.405 175.679 176.117 -0.054 0.000 0.992 103 I CA -0.968 60.316 61.300 -0.026 0.000 1.154 103 I CB 1.789 39.777 38.000 -0.020 0.000 1.315 103 I HN -0.055 nan 8.210 nan 0.000 0.448 104 V N 7.322 127.185 119.914 -0.085 0.000 2.347 104 V HA 0.295 4.405 4.120 -0.017 0.000 0.280 104 V C 0.069 175.992 176.094 -0.284 0.000 1.021 104 V CA -0.641 61.547 62.300 -0.186 0.000 0.847 104 V CB 1.726 33.421 31.823 -0.214 0.000 0.990 104 V HN 0.382 nan 8.190 nan 0.000 0.444 105 V N 5.530 125.299 119.914 -0.242 0.000 2.407 105 V HA 0.397 4.507 4.120 -0.017 0.000 0.278 105 V C -0.267 175.668 176.094 -0.266 0.000 1.037 105 V CA -0.619 61.575 62.300 -0.178 0.000 0.900 105 V CB 1.109 32.896 31.823 -0.060 0.000 0.983 105 V HN 0.932 nan 8.190 nan 0.000 0.459 106 H N 2.694 121.782 119.070 0.031 0.000 2.479 106 H HA 0.503 5.049 4.556 -0.017 0.000 0.335 106 H C 0.348 175.701 175.328 0.042 0.000 1.142 106 H CA -0.866 55.201 56.048 0.031 0.000 1.234 106 H CB 0.610 30.390 29.762 0.029 0.000 1.503 106 H HN 0.591 nan 8.280 nan 0.000 0.510 107 R N 1.360 121.954 120.500 0.157 0.000 2.494 107 R HA 0.063 4.393 4.340 -0.017 0.000 0.291 107 R C 0.627 176.995 176.300 0.113 0.000 0.953 107 R CA 1.390 57.555 56.100 0.108 0.000 1.098 107 R CB -0.489 29.852 30.300 0.069 0.000 0.911 107 R HN 1.092 nan 8.270 nan 0.000 0.407 108 G N 2.930 111.801 108.800 0.118 0.000 2.175 108 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.244 108 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.244 108 G C -0.441 174.623 174.900 0.274 0.000 0.982 108 G CA 0.202 45.377 45.100 0.126 0.000 0.641 108 G HN 0.682 nan 8.290 nan 0.000 0.527 109 D N 0.606 121.149 120.400 0.238 0.000 2.345 109 D HA 0.452 5.082 4.640 -0.017 0.000 0.247 109 D C 0.986 177.385 176.300 0.166 0.000 1.108 109 D CA -0.165 53.956 54.000 0.202 0.000 0.894 109 D CB 0.532 41.433 40.800 0.169 0.000 1.203 109 D HN 0.313 nan 8.370 nan 0.000 0.430 110 R N 1.858 122.388 120.500 0.049 0.000 2.316 110 R HA 0.247 4.578 4.340 -0.017 0.000 0.314 110 R C 1.043 177.306 176.300 -0.062 0.000 1.069 110 R CA -0.035 55.980 56.100 -0.142 0.000 0.959 110 R CB 0.594 30.756 30.300 -0.230 0.000 0.987 110 R HN 0.534 nan 8.270 nan 0.000 0.446 111 I N -1.398 119.134 120.570 -0.064 0.000 4.227 111 I HA 0.485 4.645 4.170 -0.017 0.000 0.334 111 I C 0.195 176.297 176.117 -0.024 0.000 1.341 111 I CA -0.229 61.057 61.300 -0.022 0.000 1.123 111 I CB 0.860 38.863 38.000 0.005 0.000 1.097 111 I HN 0.459 nan 8.210 nan 0.000 0.399 112 A N 1.621 124.412 122.820 -0.047 0.000 2.540 112 A HA 0.688 4.998 4.320 -0.017 0.000 0.291 112 A C -1.702 175.853 177.584 -0.048 0.000 1.083 112 A CA -0.666 51.356 52.037 -0.026 0.000 0.650 112 A CB 1.093 20.087 19.000 -0.010 0.000 1.292 112 A HN 0.374 nan 8.150 nan 0.000 0.435 113 Q N -0.075 119.711 119.800 -0.024 0.000 2.397 113 Q HA 0.772 5.102 4.340 -0.017 0.000 0.275 113 Q C -1.721 174.233 176.000 -0.075 0.000 1.090 113 Q CA -0.856 54.917 55.803 -0.051 0.000 0.809 113 Q CB 2.197 30.914 28.738 -0.035 0.000 1.362 113 Q HN 0.843 nan 8.270 nan 0.000 0.431 114 L N 2.854 124.025 121.223 -0.087 0.000 2.294 114 L HA 0.454 4.784 4.340 -0.017 0.000 0.283 114 L C -1.785 175.009 176.870 -0.127 0.000 1.015 114 L CA -0.473 54.306 54.840 -0.102 0.000 0.831 114 L CB 1.122 43.149 42.059 -0.053 0.000 1.217 114 L HN 0.685 nan 8.230 nan 0.000 0.420 115 L N 5.191 126.290 121.223 -0.207 0.000 2.358 115 L HA 0.705 5.035 4.340 -0.017 0.000 0.268 115 L C -0.464 176.335 176.870 -0.118 0.000 1.032 115 L CA -0.533 54.200 54.840 -0.178 0.000 0.805 115 L CB 1.924 43.815 42.059 -0.281 0.000 1.253 115 L HN 0.297 nan 8.230 nan 0.000 0.452 116 V N 1.046 120.914 119.914 -0.076 0.000 2.638 116 V HA 0.586 4.696 4.120 -0.017 0.000 0.306 116 V C -0.568 175.502 176.094 -0.040 0.000 1.052 116 V CA -0.640 61.630 62.300 -0.049 0.000 0.885 116 V CB 1.739 33.545 31.823 -0.028 0.000 0.999 116 V HN 0.750 nan 8.190 nan 0.000 0.424 117 Q N 2.597 122.375 119.800 -0.036 0.000 2.416 117 Q HA 0.568 4.898 4.340 -0.017 0.000 0.281 117 Q C -0.856 175.126 176.000 -0.029 0.000 1.067 117 Q CA -1.025 54.762 55.803 -0.027 0.000 0.809 117 Q CB 3.269 31.995 28.738 -0.021 0.000 1.418 117 Q HN 0.625 nan 8.270 nan 0.000 0.411 118 R N 0.300 120.786 120.500 -0.025 0.000 2.694 118 R HA 0.385 4.715 4.340 -0.017 0.000 0.268 118 R C -0.570 175.706 176.300 -0.040 0.000 1.061 118 R CA -0.110 55.970 56.100 -0.033 0.000 1.133 118 R CB 0.731 31.018 30.300 -0.022 0.000 1.020 118 R HN 0.301 nan 8.270 nan 0.000 0.475 119 V N 1.707 121.584 119.914 -0.062 0.000 2.925 119 V HA 0.209 4.319 4.120 -0.017 0.000 0.311 119 V C -1.060 174.992 176.094 -0.071 0.000 1.104 119 V CA -0.813 61.449 62.300 -0.063 0.000 0.954 119 V CB 2.319 34.097 31.823 -0.075 0.000 1.022 119 V HN 0.657 nan 8.190 nan 0.000 0.427 120 E N 5.157 125.327 120.200 -0.050 0.000 2.229 120 E HA 0.338 4.678 4.350 -0.017 0.000 0.283 120 E C -0.780 175.790 176.600 -0.051 0.000 1.030 120 E CA -0.175 56.200 56.400 -0.041 0.000 0.836 120 E CB 1.555 31.242 29.700 -0.021 0.000 1.068 120 E HN 0.560 nan 8.360 nan 0.000 0.401 121 L N 4.096 125.285 121.223 -0.057 0.000 2.358 121 L HA 0.146 4.477 4.340 -0.017 0.000 0.274 121 L C 0.269 177.133 176.870 -0.009 0.000 1.136 121 L CA -0.810 53.996 54.840 -0.056 0.000 0.970 121 L CB 0.122 42.125 42.059 -0.094 0.000 1.314 121 L HN 0.219 nan 8.230 nan 0.000 0.427 122 V N -0.622 119.288 119.914 -0.007 0.000 2.775 122 V HA 0.305 4.415 4.120 -0.017 0.000 0.299 122 V C 0.164 176.268 176.094 0.017 0.000 1.062 122 V CA -0.707 61.597 62.300 0.007 0.000 1.063 122 V CB 1.511 33.338 31.823 0.007 0.000 0.994 122 V HN 0.579 nan 8.190 nan 0.000 0.483 123 E N 3.251 123.464 120.200 0.023 0.000 2.081 123 E HA 0.461 4.801 4.350 -0.017 0.000 0.281 123 E C -0.911 175.704 176.600 0.025 0.000 0.986 123 E CA -0.475 55.941 56.400 0.025 0.000 0.796 123 E CB 0.824 30.541 29.700 0.027 0.000 1.085 123 E HN 0.692 nan 8.360 nan 0.000 0.398 124 L N 4.450 125.688 121.223 0.024 0.000 2.410 124 L HA 0.238 4.568 4.340 -0.017 0.000 0.273 124 L C -0.522 176.363 176.870 0.025 0.000 1.152 124 L CA -0.086 54.770 54.840 0.027 0.000 0.855 124 L CB 1.275 43.348 42.059 0.023 0.000 1.129 124 L HN 0.386 nan 8.230 nan 0.000 0.463 125 V N 3.435 123.367 119.914 0.030 0.000 2.349 125 V HA 0.253 4.363 4.120 -0.017 0.000 0.284 125 V C 0.153 176.260 176.094 0.022 0.000 1.014 125 V CA -0.919 61.396 62.300 0.025 0.000 0.826 125 V CB 1.300 33.140 31.823 0.029 0.000 1.009 125 V HN 0.744 nan 8.190 nan 0.000 0.431 126 E N 4.017 124.221 120.200 0.006 0.000 2.376 126 E HA 0.385 4.725 4.350 -0.017 0.000 0.266 126 E C -0.431 176.156 176.600 -0.022 0.000 1.009 126 E CA -0.276 56.117 56.400 -0.012 0.000 0.902 126 E CB 1.264 30.952 29.700 -0.019 0.000 0.972 126 E HN 0.651 nan 8.360 nan 0.000 0.439 127 V N 1.655 121.537 119.914 -0.052 0.000 2.864 127 V HA 0.355 4.465 4.120 -0.017 0.000 0.314 127 V C 0.874 176.895 176.094 -0.122 0.000 1.073 127 V CA 0.058 62.316 62.300 -0.069 0.000 0.956 127 V CB 1.567 33.360 31.823 -0.049 0.000 1.023 127 V HN 0.789 nan 8.190 nan 0.000 0.435 128 S N 1.421 117.062 115.700 -0.098 0.000 2.395 128 S HA 0.137 4.597 4.470 -0.017 0.000 0.225 128 S C 0.918 175.426 174.600 -0.154 0.000 1.027 128 S CA 0.671 58.810 58.200 -0.102 0.000 0.965 128 S CB -0.407 62.756 63.200 -0.061 0.000 0.812 128 S HN 2.054 nan 8.310 nan 0.000 0.482 129 S N -1.297 114.296 115.700 -0.179 0.000 2.611 129 S HA 0.591 5.052 4.470 -0.017 0.000 0.268 129 S C -0.109 174.356 174.600 -0.225 0.000 1.156 129 S CA -0.891 57.160 58.200 -0.248 0.000 0.817 129 S CB -0.227 62.905 63.200 -0.113 0.000 1.122 129 S HN 0.076 nan 8.310 nan 0.000 0.466 130 F N 1.564 121.514 119.950 -0.000 0.000 2.187 130 F HA 0.005 4.522 4.527 -0.017 0.000 0.295 130 F C 2.505 178.305 175.800 -0.000 0.000 1.091 130 F CA 1.222 59.222 58.000 -0.000 0.000 1.308 130 F CB -0.214 38.785 39.000 -0.001 0.000 1.030 130 F HN 0.736 nan 8.300 nan 0.000 0.487 131 D N 0.866 121.367 120.400 0.168 0.000 2.106 131 D HA -0.257 4.373 4.640 -0.017 0.000 0.191 131 D C 1.523 177.863 176.300 0.066 0.000 0.997 131 D CA 1.589 55.646 54.000 0.096 0.000 0.834 131 D CB -0.948 39.889 40.800 0.062 0.000 0.956 131 D HN 0.395 nan 8.370 nan 0.000 0.448 132 E N 0.618 120.843 120.200 0.043 0.000 2.331 132 E HA -0.070 4.270 4.350 -0.017 0.000 0.199 132 E C 1.991 178.610 176.600 0.032 0.000 1.008 132 E CA 0.778 57.192 56.400 0.023 0.000 0.843 132 E CB -0.042 29.657 29.700 -0.002 0.000 0.761 132 E HN 0.415 nan 8.360 nan 0.000 0.507 133 A N -0.034 122.822 122.820 0.061 0.000 2.081 133 A HA 0.246 4.556 4.320 -0.017 0.000 0.214 133 A C 1.602 179.227 177.584 0.069 0.000 1.158 133 A CA 0.782 52.862 52.037 0.073 0.000 0.724 133 A CB 0.034 19.109 19.000 0.126 0.000 0.826 133 A HN 0.284 nan 8.150 nan 0.000 0.463 134 G N -0.684 108.158 108.800 0.069 0.000 2.255 134 G HA2 0.028 3.978 3.960 -0.017 0.000 0.239 134 G HA3 0.028 3.978 3.960 -0.017 0.000 0.239 134 G C -0.075 174.853 174.900 0.047 0.000 1.083 134 G CA 0.228 45.358 45.100 0.049 0.000 0.826 134 G HN 1.506 nan 8.290 nan 0.000 0.493 135 L N -4.939 116.322 121.223 0.063 0.000 2.977 135 L HA 0.804 5.134 4.340 -0.017 0.000 0.338 135 L C 1.164 178.033 176.870 -0.002 0.000 1.291 135 L CA 0.299 55.155 54.840 0.027 0.000 0.747 135 L CB -0.779 41.295 42.059 0.025 0.000 1.160 135 L HN 0.569 nan 8.230 nan 0.000 0.567 136 A N -0.890 121.947 122.820 0.028 0.000 1.859 136 A HA 0.256 4.566 4.320 -0.017 0.000 0.212 136 A C 1.296 178.860 177.584 -0.032 0.000 1.238 136 A CA 0.947 52.995 52.037 0.018 0.000 0.613 136 A CB -0.451 18.588 19.000 0.065 0.000 0.904 136 A HN 0.340 nan 8.150 nan 0.000 0.457 137 S N 1.256 116.948 115.700 -0.014 0.000 2.519 137 S HA 0.328 4.789 4.470 -0.017 0.000 0.310 137 S C 0.278 174.858 174.600 -0.033 0.000 1.201 137 S CA 0.531 58.721 58.200 -0.017 0.000 1.179 137 S CB -0.745 62.451 63.200 -0.007 0.000 1.104 137 S HN 0.747 nan 8.310 nan 0.000 0.527 138 T N 0.427 114.956 114.554 -0.042 0.000 2.930 138 T HA 0.417 4.757 4.350 -0.017 0.000 0.290 138 T C 1.447 176.127 174.700 -0.034 0.000 1.052 138 T CA -0.242 61.830 62.100 -0.047 0.000 1.017 138 T CB 1.250 70.075 68.868 -0.073 0.000 1.137 138 T HN 0.395 nan 8.240 nan 0.000 0.511 139 S N 0.562 116.243 115.700 -0.032 0.000 2.453 139 S HA -0.214 4.246 4.470 -0.017 0.000 0.250 139 S C 0.882 175.466 174.600 -0.025 0.000 1.044 139 S CA 0.951 59.135 58.200 -0.026 0.000 1.010 139 S CB -0.737 62.446 63.200 -0.028 0.000 0.793 139 S HN 0.832 nan 8.310 nan 0.000 0.493 140 R N 0.000 120.481 120.500 -0.031 0.000 2.786 140 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 140 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 140 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535