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 3qd5_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATPLPPLRLA IACDDAGVSY KEALKAHLSD NPLVSSITDV GVTSTTDKTA DATA SEQUENCE YPHVAIQAAQ LIKDGKVDRA LMIXGTGLGV AISANKVPGI RAVTAHDTFS DATA SEQUENCE VERAILSNDA QVLCFGQRVI GIELAKRLAG EWLTYRFDQK SASAQKVQAI DATA SEQUENCE SDYEKKFVEV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.017 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 4 T N 1.804 116.347 114.554 -0.019 0.000 2.791 4 T HA 0.555 4.904 4.350 -0.002 0.000 0.288 4 T C -2.005 172.681 174.700 -0.023 0.000 0.999 4 T CA -1.121 60.965 62.100 -0.024 0.000 0.952 4 T CB 1.285 70.136 68.868 -0.029 0.000 0.938 4 T HN 0.134 nan 8.240 nan 0.000 0.444 5 P HA 0.112 nan 4.420 nan 0.000 0.219 5 P C -0.231 177.054 177.300 -0.025 0.000 1.146 5 P CA 0.814 63.901 63.100 -0.021 0.000 0.808 5 P CB 0.210 31.897 31.700 -0.021 0.000 0.779 6 L N -0.596 120.607 121.223 -0.032 0.000 2.334 6 L HA 0.430 4.769 4.340 -0.002 0.000 0.276 6 L C -2.492 174.354 176.870 -0.039 0.000 1.014 6 L CA -2.787 52.031 54.840 -0.037 0.000 0.815 6 L CB 1.685 43.714 42.059 -0.049 0.000 1.268 6 L HN -0.359 nan 8.230 nan 0.000 0.428 7 P HA 0.072 nan 4.420 nan 0.000 0.265 7 P C -2.391 174.880 177.300 -0.048 0.000 1.193 7 P CA -0.678 62.400 63.100 -0.037 0.000 0.765 7 P CB -0.081 31.600 31.700 -0.033 0.000 0.823 8 P HA 0.108 nan 4.420 nan 0.000 0.272 8 P C -0.671 176.595 177.300 -0.058 0.000 1.223 8 P CA 0.318 63.388 63.100 -0.050 0.000 0.784 8 P CB 0.704 32.381 31.700 -0.037 0.000 0.923 9 L N 2.515 123.694 121.223 -0.074 0.000 2.331 9 L HA 0.469 4.808 4.340 -0.002 0.000 0.275 9 L C 1.055 177.890 176.870 -0.058 0.000 1.022 9 L CA -0.941 53.847 54.840 -0.087 0.000 0.812 9 L CB 1.245 43.211 42.059 -0.154 0.000 1.257 9 L HN 0.249 nan 8.230 nan 0.000 0.435 10 R N 2.851 123.323 120.500 -0.046 0.000 2.297 10 R HA 0.659 4.998 4.340 -0.002 0.000 0.308 10 R C -1.093 175.200 176.300 -0.013 0.000 1.029 10 R CA -0.435 55.652 56.100 -0.022 0.000 0.929 10 R CB 0.965 31.256 30.300 -0.015 0.000 1.046 10 R HN 0.438 nan 8.270 nan 0.000 0.461 11 L N 1.699 122.931 121.223 0.015 0.000 2.354 11 L HA 0.677 5.016 4.340 -0.002 0.000 0.269 11 L C -0.203 176.701 176.870 0.056 0.000 1.005 11 L CA -1.120 53.751 54.840 0.052 0.000 0.819 11 L CB 2.106 44.222 42.059 0.095 0.000 1.311 11 L HN 0.674 nan 8.230 nan 0.000 0.423 12 A N 3.228 126.090 122.820 0.070 0.000 2.312 12 A HA 0.795 5.114 4.320 -0.002 0.000 0.328 12 A C -0.932 176.694 177.584 0.070 0.000 1.158 12 A CA -0.404 51.667 52.037 0.058 0.000 0.821 12 A CB 1.308 20.335 19.000 0.045 0.000 1.170 12 A HN 0.687 nan 8.150 nan 0.000 0.490 13 I N 0.619 121.222 120.570 0.055 0.000 2.689 13 I HA 0.775 4.944 4.170 -0.002 0.000 0.299 13 I C -0.249 175.891 176.117 0.038 0.000 1.059 13 I CA -0.366 60.964 61.300 0.050 0.000 1.055 13 I CB 2.020 40.057 38.000 0.062 0.000 1.243 13 I HN 0.919 nan 8.210 nan 0.000 0.425 14 A N 5.237 128.074 122.820 0.029 0.000 2.605 14 A HA 0.802 5.122 4.320 -0.002 0.000 0.294 14 A C -1.355 176.247 177.584 0.030 0.000 1.062 14 A CA -0.359 51.695 52.037 0.029 0.000 0.682 14 A CB 0.993 20.007 19.000 0.024 0.000 1.278 14 A HN 1.209 nan 8.150 nan 0.000 0.410 15 C N 0.538 119.860 119.300 0.036 0.000 3.312 15 C HA 0.874 5.333 4.460 -0.002 0.000 0.332 15 C C -0.900 174.117 174.990 0.045 0.000 1.340 15 C CA -0.246 58.796 59.018 0.039 0.000 1.265 15 C CB 1.115 28.881 27.740 0.043 0.000 1.563 15 C HN 1.220 nan 8.230 nan 0.000 0.471 16 D N 0.568 120.999 120.400 0.052 0.000 2.529 16 D HA 0.256 4.895 4.640 -0.002 0.000 0.273 16 D C 0.981 177.303 176.300 0.036 0.000 1.197 16 D CA 0.246 54.281 54.000 0.058 0.000 1.070 16 D CB 0.293 41.156 40.800 0.105 0.000 1.134 16 D HN 0.765 nan 8.370 nan 0.000 0.590 17 D N -0.572 119.848 120.400 0.033 0.000 2.265 17 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 17 D C 1.458 177.762 176.300 0.006 0.000 0.977 17 D CA 1.479 55.491 54.000 0.020 0.000 0.871 17 D CB -0.557 40.254 40.800 0.019 0.000 0.925 17 D HN 0.416 nan 8.370 nan 0.000 0.485 18 A N 0.050 122.870 122.820 -0.001 0.000 2.218 18 A HA 0.384 4.703 4.320 -0.002 0.000 0.209 18 A C 2.124 179.670 177.584 -0.062 0.000 1.168 18 A CA 0.733 52.751 52.037 -0.033 0.000 0.804 18 A CB -0.236 18.741 19.000 -0.037 0.000 0.834 18 A HN 0.372 nan 8.150 nan 0.000 0.482 19 G N -1.212 107.570 108.800 -0.030 0.000 3.324 19 G HA2 0.305 4.264 3.960 -0.002 0.000 0.251 19 G HA3 0.305 4.264 3.960 -0.002 0.000 0.251 19 G C 0.991 175.905 174.900 0.024 0.000 1.072 19 G CA 0.665 45.749 45.100 -0.027 0.000 0.787 19 G HN 0.143 nan 8.290 nan 0.000 0.537 20 V N 2.041 121.970 119.914 0.025 0.000 2.295 20 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 20 V C 3.185 179.328 176.094 0.083 0.000 1.049 20 V CA 2.609 64.939 62.300 0.049 0.000 1.024 20 V CB -0.518 31.326 31.823 0.036 0.000 0.648 20 V HN 0.549 nan 8.190 nan 0.000 0.447 21 S N -1.177 114.580 115.700 0.095 0.000 2.368 21 S HA -0.208 4.261 4.470 -0.002 0.000 0.224 21 S C 1.982 176.733 174.600 0.252 0.000 1.029 21 S CA 1.471 59.761 58.200 0.150 0.000 0.988 21 S CB -0.845 62.445 63.200 0.149 0.000 0.838 21 S HN 0.642 nan 8.310 nan 0.000 0.462 22 Y N 1.949 122.265 120.300 0.026 0.000 2.242 22 Y HA -0.036 4.513 4.550 -0.002 0.000 0.291 22 Y C 2.826 178.761 175.900 0.059 0.000 1.137 22 Y CA 0.973 59.094 58.100 0.036 0.000 1.181 22 Y CB -0.132 38.355 38.460 0.045 0.000 0.989 22 Y HN 0.237 nan 8.280 nan 0.000 0.527 23 K N 0.562 121.096 120.400 0.223 0.000 2.020 23 K HA -0.247 4.072 4.320 -0.002 0.000 0.212 23 K C 1.827 178.497 176.600 0.116 0.000 1.050 23 K CA 1.858 58.232 56.287 0.146 0.000 0.929 23 K CB -0.015 32.546 32.500 0.102 0.000 0.714 23 K HN 0.217 nan 8.250 nan 0.000 0.443 24 E N 0.001 120.263 120.200 0.102 0.000 2.072 24 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 24 E C 1.932 178.575 176.600 0.071 0.000 0.985 24 E CA 1.102 57.548 56.400 0.077 0.000 0.801 24 E CB -0.240 29.498 29.700 0.064 0.000 0.750 24 E HN 0.423 nan 8.360 nan 0.000 0.452 25 A N 1.128 123.987 122.820 0.064 0.000 1.902 25 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 25 A C 2.399 180.021 177.584 0.062 0.000 1.181 25 A CA 1.132 53.187 52.037 0.030 0.000 0.623 25 A CB -0.724 18.249 19.000 -0.045 0.000 0.818 25 A HN 0.179 nan 8.150 nan 0.000 0.443 26 L N -0.832 120.443 121.223 0.087 0.000 2.056 26 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 26 L C 2.612 179.578 176.870 0.161 0.000 1.078 26 L CA 1.870 56.799 54.840 0.149 0.000 0.749 26 L CB -0.375 41.791 42.059 0.177 0.000 0.901 26 L HN 0.440 nan 8.230 nan 0.000 0.433 27 K N 0.216 120.688 120.400 0.119 0.000 2.009 27 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 27 K C 2.156 178.808 176.600 0.086 0.000 1.049 27 K CA 1.570 57.914 56.287 0.095 0.000 0.929 27 K CB -0.180 32.365 32.500 0.076 0.000 0.714 27 K HN 0.272 nan 8.250 nan 0.000 0.440 28 A N 0.449 123.320 122.820 0.085 0.000 1.883 28 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 28 A C 2.004 179.648 177.584 0.099 0.000 1.186 28 A CA 2.151 54.233 52.037 0.076 0.000 0.624 28 A CB -1.052 17.988 19.000 0.066 0.000 0.822 28 A HN 0.625 nan 8.150 nan 0.000 0.444 29 H N -0.146 118.939 119.070 0.025 0.000 2.352 29 H HA -0.013 4.542 4.556 -0.002 0.000 0.299 29 H C 1.646 176.998 175.328 0.039 0.000 1.097 29 H CA 2.058 58.121 56.048 0.025 0.000 1.311 29 H CB -0.269 29.506 29.762 0.022 0.000 1.377 29 H HN 0.370 nan 8.280 nan 0.000 0.504 30 L N -0.745 120.478 121.223 -0.000 0.000 2.313 30 L HA -0.048 4.291 4.340 -0.002 0.000 0.214 30 L C 2.416 179.264 176.870 -0.036 0.000 1.119 30 L CA 0.808 55.620 54.840 -0.046 0.000 0.809 30 L CB -0.166 41.935 42.059 0.070 0.000 0.933 30 L HN 0.207 nan 8.230 nan 0.000 0.449 31 S N -0.095 115.601 115.700 -0.007 0.000 2.419 31 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 31 S C 1.772 176.356 174.600 -0.025 0.000 1.016 31 S CA 1.433 59.630 58.200 -0.005 0.000 0.974 31 S CB -0.543 62.664 63.200 0.012 0.000 0.786 31 S HN 0.697 nan 8.310 nan 0.000 0.492 32 D N 0.725 121.095 120.400 -0.050 0.000 2.349 32 D HA 0.109 4.748 4.640 -0.002 0.000 0.224 32 D C 0.582 176.835 176.300 -0.079 0.000 1.029 32 D CA 0.019 53.985 54.000 -0.056 0.000 0.879 32 D CB -0.212 40.557 40.800 -0.053 0.000 0.906 32 D HN 0.208 nan 8.370 nan 0.000 0.528 33 N N 0.626 119.268 118.700 -0.097 0.000 2.419 33 N HA 0.137 4.876 4.740 -0.002 0.000 0.264 33 N C -1.960 173.516 175.510 -0.056 0.000 1.031 33 N CA -1.847 51.146 53.050 -0.094 0.000 0.951 33 N CB 2.307 40.727 38.487 -0.112 0.000 1.101 33 N HN -0.029 nan 8.380 nan 0.000 0.488 34 P HA -0.005 nan 4.420 nan 0.000 0.234 34 P C 0.989 178.265 177.300 -0.040 0.000 1.167 34 P CA 0.652 63.730 63.100 -0.037 0.000 0.763 34 P CB 0.397 32.078 31.700 -0.032 0.000 0.835 35 L N -0.948 120.246 121.223 -0.047 0.000 2.591 35 L HA 0.120 4.459 4.340 -0.002 0.000 0.228 35 L C 0.399 177.238 176.870 -0.052 0.000 1.133 35 L CA 0.011 54.818 54.840 -0.054 0.000 0.880 35 L CB 0.151 42.170 42.059 -0.066 0.000 1.033 35 L HN -0.245 nan 8.230 nan 0.000 0.450 36 V N -0.630 119.261 119.914 -0.038 0.000 2.409 36 V HA 0.152 4.271 4.120 -0.002 0.000 0.291 36 V C 0.911 176.993 176.094 -0.021 0.000 1.020 36 V CA -0.029 62.255 62.300 -0.026 0.000 0.848 36 V CB 1.684 33.502 31.823 -0.007 0.000 0.990 36 V HN 0.249 nan 8.190 nan 0.000 0.430 37 S N 2.420 118.107 115.700 -0.021 0.000 2.483 37 S HA 0.181 4.650 4.470 -0.002 0.000 0.221 37 S C 0.660 175.255 174.600 -0.007 0.000 1.030 37 S CA 0.405 58.595 58.200 -0.016 0.000 0.925 37 S CB 0.241 63.430 63.200 -0.019 0.000 0.795 37 S HN 1.019 nan 8.310 nan 0.000 0.511 38 S N 0.004 115.702 115.700 -0.003 0.000 2.547 38 S HA 0.722 5.191 4.470 -0.002 0.000 0.270 38 S C -1.354 173.255 174.600 0.016 0.000 1.150 38 S CA -1.049 57.155 58.200 0.005 0.000 0.850 38 S CB 0.980 64.182 63.200 0.004 0.000 1.118 38 S HN 0.286 nan 8.310 nan 0.000 0.461 39 I N 1.702 122.285 120.570 0.022 0.000 2.447 39 I HA 0.397 4.566 4.170 -0.002 0.000 0.287 39 I C -0.627 175.509 176.117 0.030 0.000 1.023 39 I CA -0.407 60.913 61.300 0.034 0.000 1.083 39 I CB 2.378 40.404 38.000 0.044 0.000 1.245 39 I HN 0.672 nan 8.210 nan 0.000 0.434 40 T N 3.830 118.403 114.554 0.032 0.000 2.743 40 T HA 0.162 4.511 4.350 -0.002 0.000 0.292 40 T C -0.436 174.283 174.700 0.032 0.000 0.972 40 T CA -0.371 61.745 62.100 0.027 0.000 0.967 40 T CB 0.863 69.745 68.868 0.023 0.000 0.926 40 T HN 0.383 nan 8.240 nan 0.000 0.459 41 D N 3.263 123.681 120.400 0.030 0.000 2.339 41 D HA 0.159 4.798 4.640 -0.002 0.000 0.241 41 D C 1.107 177.423 176.300 0.027 0.000 1.183 41 D CA -0.482 53.538 54.000 0.032 0.000 0.859 41 D CB 1.251 42.071 40.800 0.033 0.000 1.067 41 D HN 0.205 nan 8.370 nan 0.000 0.484 42 V N 3.422 123.352 119.914 0.027 0.000 2.809 42 V HA 0.137 4.256 4.120 -0.002 0.000 0.256 42 V C 1.489 177.596 176.094 0.022 0.000 1.080 42 V CA 1.153 63.466 62.300 0.023 0.000 1.102 42 V CB -1.290 30.547 31.823 0.022 0.000 0.705 42 V HN 0.908 nan 8.190 nan 0.000 0.475 43 G N -0.040 108.776 108.800 0.026 0.000 2.685 43 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.387 43 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.387 43 G C -0.277 174.640 174.900 0.029 0.000 1.324 43 G CA -0.467 44.648 45.100 0.025 0.000 0.878 43 G HN 1.119 nan 8.290 nan 0.000 0.527 44 V N -2.260 117.671 119.914 0.029 0.000 3.237 44 V HA 0.630 4.749 4.120 -0.002 0.000 0.305 44 V C 1.771 177.881 176.094 0.026 0.000 1.096 44 V CA 1.610 63.925 62.300 0.025 0.000 1.130 44 V CB 1.084 32.920 31.823 0.023 0.000 1.048 44 V HN 2.244 nan 8.190 nan 0.000 0.484 45 T N -1.902 112.666 114.554 0.023 0.000 3.022 45 T HA 0.297 4.646 4.350 -0.002 0.000 0.250 45 T C 0.680 175.394 174.700 0.024 0.000 1.060 45 T CA 0.553 62.667 62.100 0.024 0.000 1.013 45 T CB -0.073 68.808 68.868 0.021 0.000 0.982 45 T HN 1.320 nan 8.240 nan 0.000 0.508 46 S N -0.753 114.959 115.700 0.021 0.000 2.537 46 S HA 0.423 4.892 4.470 -0.002 0.000 0.270 46 S C 0.636 175.247 174.600 0.017 0.000 1.142 46 S CA -0.387 57.824 58.200 0.019 0.000 0.870 46 S CB 1.493 64.702 63.200 0.015 0.000 1.112 46 S HN 0.102 nan 8.310 nan 0.000 0.466 47 T N 2.231 116.795 114.554 0.016 0.000 2.962 47 T HA -0.051 4.298 4.350 -0.002 0.000 0.270 47 T C 1.963 176.670 174.700 0.011 0.000 1.088 47 T CA 1.883 63.991 62.100 0.013 0.000 1.127 47 T CB -0.625 68.249 68.868 0.010 0.000 0.883 47 T HN 0.895 nan 8.240 nan 0.000 0.493 48 T N -0.333 114.228 114.554 0.010 0.000 2.995 48 T HA -0.056 4.293 4.350 -0.002 0.000 0.269 48 T C 0.870 175.575 174.700 0.008 0.000 1.091 48 T CA 0.357 62.462 62.100 0.008 0.000 1.128 48 T CB -0.274 68.598 68.868 0.008 0.000 0.891 48 T HN 0.155 nan 8.240 nan 0.000 0.492 49 D N 2.277 122.683 120.400 0.010 0.000 2.342 49 D HA 0.314 4.953 4.640 -0.002 0.000 0.260 49 D C 0.790 177.097 176.300 0.010 0.000 1.278 49 D CA 0.066 54.072 54.000 0.009 0.000 0.910 49 D CB 0.899 41.706 40.800 0.011 0.000 1.079 49 D HN 0.501 nan 8.370 nan 0.000 0.496 50 K N 2.490 122.894 120.400 0.007 0.000 2.437 50 K HA 0.099 4.418 4.320 -0.002 0.000 0.198 50 K C 0.922 177.523 176.600 0.001 0.000 1.024 50 K CA -0.219 56.072 56.287 0.007 0.000 1.148 50 K CB -0.804 31.698 32.500 0.004 0.000 0.860 50 K HN 0.476 nan 8.250 nan 0.000 0.515 51 T N 2.554 117.107 114.554 -0.001 0.000 2.866 51 T HA 0.325 4.674 4.350 -0.002 0.000 0.293 51 T C 0.728 175.418 174.700 -0.017 0.000 1.005 51 T CA 0.347 62.440 62.100 -0.013 0.000 1.162 51 T CB 0.495 69.359 68.868 -0.007 0.000 0.968 51 T HN 0.619 nan 8.240 nan 0.000 0.530 52 A N 3.505 126.289 122.820 -0.060 0.000 2.386 52 A HA 0.408 4.727 4.320 -0.002 0.000 0.248 52 A C 1.232 178.737 177.584 -0.131 0.000 1.082 52 A CA -0.635 51.331 52.037 -0.119 0.000 0.789 52 A CB -0.066 18.795 19.000 -0.232 0.000 1.025 52 A HN 1.006 nan 8.150 nan 0.000 0.490 53 Y N 0.968 121.262 120.300 -0.010 0.000 2.181 53 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 53 Y C -1.120 174.772 175.900 -0.014 0.000 1.179 53 Y CA 1.781 59.873 58.100 -0.012 0.000 1.179 53 Y CB -2.232 36.219 38.460 -0.014 0.000 0.973 53 Y HN 0.476 nan 8.280 nan 0.000 0.519 54 P HA -0.165 nan 4.420 nan 0.000 0.215 54 P C 1.897 179.154 177.300 -0.071 0.000 1.153 54 P CA 3.128 66.134 63.100 -0.157 0.000 0.853 54 P CB -0.504 31.035 31.700 -0.269 0.000 0.788 55 H N -0.498 118.517 119.070 -0.091 0.000 2.290 55 H HA -0.093 4.462 4.556 -0.002 0.000 0.298 55 H C 2.149 177.468 175.328 -0.015 0.000 1.087 55 H CA 2.166 58.185 56.048 -0.048 0.000 1.291 55 H CB -1.501 28.232 29.762 -0.050 0.000 1.369 55 H HN -0.088 nan 8.280 nan 0.000 0.492 56 V N 1.106 121.021 119.914 0.001 0.000 2.343 56 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 56 V C 3.210 179.319 176.094 0.026 0.000 1.051 56 V CA 1.677 63.988 62.300 0.019 0.000 1.036 56 V CB -1.183 30.661 31.823 0.035 0.000 0.654 56 V HN 0.957 nan 8.190 nan 0.000 0.451 57 A N -0.096 122.748 122.820 0.040 0.000 1.873 57 A HA -0.151 4.168 4.320 -0.002 0.000 0.215 57 A C 2.166 179.762 177.584 0.021 0.000 1.186 57 A CA 1.820 53.881 52.037 0.040 0.000 0.616 57 A CB -0.522 18.522 19.000 0.073 0.000 0.823 57 A HN 0.489 nan 8.150 nan 0.000 0.442 58 I N -0.706 119.871 120.570 0.012 0.000 2.226 58 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 58 I C 2.796 178.914 176.117 0.002 0.000 1.100 58 I CA 1.730 63.031 61.300 0.001 0.000 1.374 58 I CB -0.302 37.692 38.000 -0.010 0.000 1.057 58 I HN 0.490 nan 8.210 nan 0.000 0.413 59 Q N 0.717 120.519 119.800 0.003 0.000 2.061 59 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 59 Q C 2.361 178.367 176.000 0.009 0.000 0.984 59 Q CA 2.090 57.896 55.803 0.004 0.000 0.846 59 Q CB -0.140 28.601 28.738 0.004 0.000 0.902 59 Q HN 0.577 nan 8.270 nan 0.000 0.421 60 A N 0.484 123.312 122.820 0.014 0.000 1.902 60 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 60 A C 2.226 179.820 177.584 0.017 0.000 1.181 60 A CA 1.613 53.661 52.037 0.018 0.000 0.623 60 A CB -0.865 18.148 19.000 0.022 0.000 0.818 60 A HN 0.532 nan 8.150 nan 0.000 0.443 61 A N -1.108 121.720 122.820 0.013 0.000 1.933 61 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 61 A C 2.120 179.709 177.584 0.007 0.000 1.175 61 A CA 2.035 54.078 52.037 0.010 0.000 0.628 61 A CB -0.459 18.544 19.000 0.006 0.000 0.814 61 A HN 0.507 nan 8.150 nan 0.000 0.444 62 Q N -0.043 119.760 119.800 0.005 0.000 2.124 62 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 62 Q C 1.806 177.809 176.000 0.005 0.000 0.977 62 Q CA 1.435 57.240 55.803 0.003 0.000 0.850 62 Q CB -0.564 28.174 28.738 0.001 0.000 0.901 62 Q HN 0.684 nan 8.270 nan 0.000 0.429 63 L N -0.534 120.694 121.223 0.008 0.000 2.042 63 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 63 L C 2.206 179.080 176.870 0.008 0.000 1.076 63 L CA 1.171 56.017 54.840 0.009 0.000 0.749 63 L CB -0.455 41.612 42.059 0.013 0.000 0.893 63 L HN 0.282 nan 8.230 nan 0.000 0.432 64 I N -0.696 119.879 120.570 0.009 0.000 2.202 64 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 64 I C 2.674 178.792 176.117 0.002 0.000 1.091 64 I CA 1.242 62.546 61.300 0.006 0.000 1.368 64 I CB -0.356 37.649 38.000 0.008 0.000 1.058 64 I HN 0.181 nan 8.210 nan 0.000 0.410 65 K N 0.599 121.001 120.400 0.002 0.000 2.103 65 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 65 K C 1.166 177.767 176.600 0.002 0.000 1.048 65 K CA 1.532 57.820 56.287 0.002 0.000 0.930 65 K CB -0.112 32.389 32.500 0.002 0.000 0.716 65 K HN 0.286 nan 8.250 nan 0.000 0.444 66 D N -0.952 119.450 120.400 0.002 0.000 2.349 66 D HA 0.029 4.668 4.640 -0.002 0.000 0.224 66 D C 0.923 177.224 176.300 0.002 0.000 1.029 66 D CA 0.793 54.794 54.000 0.002 0.000 0.879 66 D CB 0.466 41.267 40.800 0.003 0.000 0.906 66 D HN 0.443 nan 8.370 nan 0.000 0.528 67 G N 1.206 110.006 108.800 0.001 0.000 2.148 67 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.254 67 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.254 67 G C 1.159 176.058 174.900 -0.001 0.000 0.981 67 G CA 0.487 45.586 45.100 -0.001 0.000 0.670 67 G HN 0.362 nan 8.290 nan 0.000 0.528 68 K N -0.688 119.712 120.400 0.001 0.000 2.243 68 K HA 0.373 4.692 4.320 -0.002 0.000 0.201 68 K C 1.263 177.864 176.600 0.001 0.000 1.051 68 K CA 1.349 57.637 56.287 0.002 0.000 0.970 68 K CB 0.427 32.929 32.500 0.004 0.000 0.755 68 K HN 0.875 nan 8.250 nan 0.000 0.465 69 V N -2.531 117.384 119.914 0.002 0.000 3.141 69 V HA 0.307 4.426 4.120 -0.002 0.000 0.312 69 V C -0.239 175.849 176.094 -0.009 0.000 1.157 69 V CA -0.909 61.391 62.300 -0.000 0.000 1.041 69 V CB 2.106 33.936 31.823 0.012 0.000 1.071 69 V HN -0.142 nan 8.190 nan 0.000 0.441 70 D N 0.402 120.788 120.400 -0.024 0.000 2.262 70 D HA 0.212 4.851 4.640 -0.002 0.000 0.212 70 D C 0.670 176.940 176.300 -0.049 0.000 0.964 70 D CA 0.945 54.917 54.000 -0.045 0.000 0.875 70 D CB 0.566 41.320 40.800 -0.076 0.000 0.996 70 D HN 0.573 nan 8.370 nan 0.000 0.497 71 R N -0.704 119.776 120.500 -0.034 0.000 2.781 71 R HA 0.732 5.071 4.340 -0.002 0.000 0.269 71 R C -1.334 175.050 176.300 0.140 0.000 1.025 71 R CA -0.771 55.346 56.100 0.029 0.000 0.914 71 R CB 2.369 32.591 30.300 -0.129 0.000 1.236 71 R HN -0.067 nan 8.270 nan 0.000 0.465 72 A N 1.239 124.203 122.820 0.240 0.000 2.393 72 A HA 0.640 4.959 4.320 -0.002 0.000 0.306 72 A C -1.785 175.903 177.584 0.173 0.000 1.050 72 A CA -0.549 51.596 52.037 0.180 0.000 0.724 72 A CB 1.562 20.610 19.000 0.080 0.000 1.248 72 A HN 0.420 nan 8.150 nan 0.000 0.424 73 L N 2.589 123.851 121.223 0.066 0.000 2.296 73 L HA 0.769 5.108 4.340 -0.002 0.000 0.286 73 L C -0.542 176.242 176.870 -0.142 0.000 1.023 73 L CA -0.135 54.592 54.840 -0.189 0.000 0.812 73 L CB 0.893 42.844 42.059 -0.180 0.000 1.223 73 L HN 0.750 nan 8.230 nan 0.000 0.421 74 M N 6.037 125.508 119.600 -0.216 0.000 2.326 74 M HA 0.506 4.985 4.480 -0.002 0.000 0.306 74 M C -1.114 175.129 176.300 -0.095 0.000 1.054 74 M CA -0.441 54.794 55.300 -0.108 0.000 0.922 74 M CB 2.062 34.613 32.600 -0.081 0.000 1.632 74 M HN 0.414 nan 8.290 nan 0.000 0.436 78 T N -2.248 112.270 114.554 -0.060 0.000 2.959 78 T HA 0.449 4.798 4.350 -0.002 0.000 0.254 78 T C 1.957 176.679 174.700 0.035 0.000 1.003 78 T CA 1.549 63.645 62.100 -0.007 0.000 0.950 78 T CB 0.970 69.814 68.868 -0.040 0.000 1.090 78 T HN 1.925 nan 8.240 nan 0.000 0.503 79 G N 1.460 110.243 108.800 -0.028 0.000 2.176 79 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.253 79 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.253 79 G C 0.731 175.564 174.900 -0.112 0.000 0.979 79 G CA 0.440 45.515 45.100 -0.041 0.000 0.641 79 G HN 0.519 nan 8.290 nan 0.000 0.530 80 L N 0.358 121.495 121.223 -0.144 0.000 2.068 80 L HA 0.197 4.536 4.340 -0.002 0.000 0.204 80 L C 3.100 179.848 176.870 -0.204 0.000 1.076 80 L CA 1.583 56.331 54.840 -0.153 0.000 0.753 80 L CB -0.892 41.088 42.059 -0.132 0.000 0.910 80 L HN 0.282 nan 8.230 nan 0.000 0.439 81 G N 0.491 109.040 108.800 -0.418 0.000 2.418 81 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 81 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 81 G C 1.636 176.455 174.900 -0.135 0.000 1.158 81 G CA 1.226 45.949 45.100 -0.628 0.000 0.771 81 G HN 0.309 nan 8.290 nan 0.000 0.545 82 V N -0.810 119.031 119.914 -0.122 0.000 2.427 82 V HA 0.096 4.215 4.120 -0.002 0.000 0.248 82 V C 2.932 179.030 176.094 0.006 0.000 1.051 82 V CA 1.841 64.167 62.300 0.044 0.000 1.048 82 V CB -1.057 30.773 31.823 0.011 0.000 0.666 82 V HN 0.388 nan 8.190 nan 0.000 0.456 83 A N 0.869 123.660 122.820 -0.048 0.000 1.898 83 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 83 A C 2.201 179.772 177.584 -0.022 0.000 1.181 83 A CA 1.936 53.944 52.037 -0.048 0.000 0.620 83 A CB -0.643 18.310 19.000 -0.078 0.000 0.819 83 A HN 0.546 nan 8.150 nan 0.000 0.442 84 I N -0.011 120.552 120.570 -0.011 0.000 2.163 84 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 84 I C 2.679 178.814 176.117 0.030 0.000 1.085 84 I CA 1.603 62.910 61.300 0.011 0.000 1.347 84 I CB -0.251 37.767 38.000 0.031 0.000 1.044 84 I HN 0.239 nan 8.210 nan 0.000 0.408 85 S N 0.657 116.398 115.700 0.068 0.000 2.355 85 S HA -0.102 4.367 4.470 -0.002 0.000 0.222 85 S C 2.266 176.880 174.600 0.024 0.000 1.031 85 S CA 1.187 59.424 58.200 0.061 0.000 0.993 85 S CB -0.393 62.873 63.200 0.110 0.000 0.859 85 S HN 0.531 nan 8.310 nan 0.000 0.453 86 A N 2.740 125.572 122.820 0.020 0.000 1.933 86 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 86 A C 1.850 179.430 177.584 -0.006 0.000 1.175 86 A CA 1.343 53.383 52.037 0.005 0.000 0.628 86 A CB -0.662 18.338 19.000 0.000 0.000 0.814 86 A HN 0.434 nan 8.150 nan 0.000 0.444 87 N N 0.011 118.705 118.700 -0.010 0.000 2.443 87 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 87 N C 1.158 176.655 175.510 -0.022 0.000 1.037 87 N CA 0.874 53.914 53.050 -0.016 0.000 0.896 87 N CB -0.108 38.367 38.487 -0.021 0.000 0.959 87 N HN 0.376 nan 8.380 nan 0.000 0.442 88 K N 0.582 120.968 120.400 -0.023 0.000 2.365 88 K HA 0.076 4.396 4.320 -0.002 0.000 0.199 88 K C 0.343 176.915 176.600 -0.045 0.000 1.045 88 K CA 0.077 56.338 56.287 -0.042 0.000 0.962 88 K CB -0.075 32.402 32.500 -0.040 0.000 0.759 88 K HN 0.000 nan 8.250 nan 0.000 0.469 89 V N 4.247 124.145 119.914 -0.027 0.000 2.470 89 V HA 0.085 4.204 4.120 -0.002 0.000 0.276 89 V C -2.281 173.804 176.094 -0.016 0.000 1.040 89 V CA -1.764 60.523 62.300 -0.021 0.000 1.008 89 V CB 0.542 32.359 31.823 -0.011 0.000 0.990 89 V HN 0.002 nan 8.190 nan 0.000 0.477 90 P HA 0.166 nan 4.420 nan 0.000 0.261 90 P C 1.011 178.317 177.300 0.009 0.000 1.183 90 P CA 1.495 64.598 63.100 0.005 0.000 0.761 90 P CB 0.495 32.203 31.700 0.014 0.000 0.785 91 G N 2.734 111.544 108.800 0.016 0.000 2.199 91 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.254 91 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.254 91 G C 0.070 174.965 174.900 -0.007 0.000 0.982 91 G CA -0.460 44.645 45.100 0.007 0.000 0.632 91 G HN 0.460 nan 8.290 nan 0.000 0.529 92 I N 0.975 121.540 120.570 -0.008 0.000 2.377 92 I HA 0.526 4.695 4.170 -0.002 0.000 0.293 92 I C 0.572 176.678 176.117 -0.018 0.000 0.987 92 I CA -0.752 60.541 61.300 -0.013 0.000 1.185 92 I CB 1.390 39.386 38.000 -0.007 0.000 1.341 92 I HN 0.089 nan 8.210 nan 0.000 0.455 93 R N 4.214 124.697 120.500 -0.028 0.000 2.437 93 R HA 0.814 5.153 4.340 -0.002 0.000 0.310 93 R C -0.761 175.525 176.300 -0.024 0.000 0.955 93 R CA -0.594 55.486 56.100 -0.034 0.000 0.851 93 R CB 2.339 32.603 30.300 -0.059 0.000 1.161 93 R HN 0.771 nan 8.270 nan 0.000 0.446 94 A N 2.450 125.255 122.820 -0.026 0.000 2.414 94 A HA 0.729 5.048 4.320 -0.002 0.000 0.306 94 A C -0.719 176.835 177.584 -0.049 0.000 1.054 94 A CA -0.738 51.281 52.037 -0.030 0.000 0.724 94 A CB 1.562 20.543 19.000 -0.031 0.000 1.267 94 A HN 0.513 nan 8.150 nan 0.000 0.418 95 V N -0.915 118.958 119.914 -0.068 0.000 2.962 95 V HA 0.872 4.991 4.120 -0.002 0.000 0.313 95 V C -0.382 175.629 176.094 -0.138 0.000 1.099 95 V CA -0.573 61.675 62.300 -0.087 0.000 0.971 95 V CB 1.596 33.379 31.823 -0.068 0.000 1.028 95 V HN 0.786 nan 8.190 nan 0.000 0.430 96 T N 3.071 117.536 114.554 -0.148 0.000 2.749 96 T HA 0.800 5.149 4.350 -0.002 0.000 0.287 96 T C -0.031 174.530 174.700 -0.233 0.000 0.970 96 T CA 0.231 62.196 62.100 -0.225 0.000 0.980 96 T CB 1.035 69.760 68.868 -0.237 0.000 0.924 96 T HN 1.471 nan 8.240 nan 0.000 0.456 97 A N 2.767 125.462 122.820 -0.208 0.000 2.375 97 A HA 0.558 4.877 4.320 -0.002 0.000 0.295 97 A C -0.275 177.330 177.584 0.035 0.000 1.066 97 A CA -0.723 51.265 52.037 -0.082 0.000 0.722 97 A CB 0.671 19.667 19.000 -0.006 0.000 1.206 97 A HN 1.066 nan 8.150 nan 0.000 0.435 98 H N 0.939 120.065 119.070 0.092 0.000 2.581 98 H HA 0.228 4.783 4.556 -0.002 0.000 0.275 98 H C -0.674 174.667 175.328 0.021 0.000 1.126 98 H CA 0.250 56.320 56.048 0.038 0.000 1.097 98 H CB 0.592 30.361 29.762 0.012 0.000 1.626 98 H HN 0.891 nan 8.280 nan 0.000 0.565 99 D N -2.348 118.150 120.400 0.164 0.000 2.596 99 D HA 0.045 4.684 4.640 -0.002 0.000 0.234 99 D C 0.924 177.316 176.300 0.153 0.000 1.181 99 D CA -0.746 53.334 54.000 0.134 0.000 0.856 99 D CB 1.433 42.312 40.800 0.133 0.000 1.498 99 D HN -0.146 nan 8.370 nan 0.000 0.446 100 T N -0.249 114.400 114.554 0.158 0.000 2.867 100 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 100 T C 1.249 176.062 174.700 0.188 0.000 1.057 100 T CA 1.200 63.410 62.100 0.183 0.000 1.136 100 T CB -0.560 68.412 68.868 0.174 0.000 0.874 100 T HN 0.408 nan 8.240 nan 0.000 0.466 101 F N 1.477 121.459 119.950 0.052 0.000 2.113 101 F HA 0.062 4.588 4.527 -0.001 0.000 0.297 101 F C 2.636 178.436 175.800 0.000 0.000 1.103 101 F CA 1.548 59.558 58.000 0.018 0.000 1.248 101 F CB -0.555 38.455 39.000 0.016 0.000 0.999 101 F HN 0.122 nan 8.300 nan 0.000 0.475 102 S N -0.145 115.608 115.700 0.090 0.000 2.382 102 S HA -0.164 4.305 4.470 -0.002 0.000 0.228 102 S C 2.203 176.766 174.600 -0.062 0.000 1.027 102 S CA 1.306 59.496 58.200 -0.017 0.000 0.991 102 S CB -0.621 62.619 63.200 0.067 0.000 0.823 102 S HN 0.252 nan 8.310 nan 0.000 0.469 103 V N 1.851 121.778 119.914 0.020 0.000 2.358 103 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 103 V C 2.541 178.634 176.094 -0.001 0.000 1.047 103 V CA 1.962 64.320 62.300 0.097 0.000 1.035 103 V CB -0.573 31.384 31.823 0.224 0.000 0.658 103 V HN 0.571 nan 8.190 nan 0.000 0.452 104 E N 0.103 120.139 120.200 -0.274 0.000 2.051 104 E HA -0.263 4.087 4.350 -0.002 0.000 0.192 104 E C 2.384 178.648 176.600 -0.560 0.000 0.991 104 E CA 1.207 57.078 56.400 -0.882 0.000 0.799 104 E CB 0.003 29.159 29.700 -0.906 0.000 0.748 104 E HN 0.364 nan 8.360 nan 0.000 0.449 105 R N 0.271 120.488 120.500 -0.472 0.000 2.115 105 R HA 0.027 4.366 4.340 -0.002 0.000 0.226 105 R C 2.258 178.462 176.300 -0.160 0.000 1.100 105 R CA 0.999 56.889 56.100 -0.350 0.000 0.980 105 R CB -1.198 28.838 30.300 -0.439 0.000 0.875 105 R HN 0.290 nan 8.270 nan 0.000 0.445 106 A N 1.665 124.424 122.820 -0.101 0.000 1.927 106 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 106 A C 2.046 179.641 177.584 0.019 0.000 1.185 106 A CA 1.490 53.520 52.037 -0.011 0.000 0.639 106 A CB -0.343 18.692 19.000 0.057 0.000 0.820 106 A HN 0.087 nan 8.150 nan 0.000 0.451 107 I N -0.609 119.986 120.570 0.042 0.000 2.270 107 I HA -0.086 4.083 4.170 -0.002 0.000 0.239 107 I C 2.492 178.684 176.117 0.126 0.000 1.080 107 I CA 0.952 62.294 61.300 0.069 0.000 1.383 107 I CB -1.518 36.560 38.000 0.130 0.000 1.097 107 I HN 0.262 nan 8.210 nan 0.000 0.420 108 L N -0.125 121.133 121.223 0.057 0.000 2.141 108 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 108 L C 2.631 179.633 176.870 0.220 0.000 1.094 108 L CA 1.263 56.183 54.840 0.133 0.000 0.763 108 L CB -0.461 41.573 42.059 -0.041 0.000 0.908 108 L HN 0.262 nan 8.230 nan 0.000 0.437 109 S N 0.015 115.774 115.700 0.099 0.000 2.460 109 S HA -0.005 4.464 4.470 -0.002 0.000 0.226 109 S C 1.442 176.102 174.600 0.100 0.000 1.057 109 S CA 0.726 58.990 58.200 0.107 0.000 0.948 109 S CB 0.011 63.214 63.200 0.006 0.000 0.822 109 S HN 0.468 nan 8.310 nan 0.000 0.512 110 N N 0.847 119.536 118.700 -0.018 0.000 2.254 110 N HA 0.168 4.907 4.740 -0.002 0.000 0.190 110 N C -0.366 174.965 175.510 -0.300 0.000 1.107 110 N CA 0.502 53.487 53.050 -0.108 0.000 0.869 110 N CB 0.267 38.711 38.487 -0.071 0.000 0.983 110 N HN 0.291 nan 8.380 nan 0.000 0.487 111 D N 0.633 120.739 120.400 -0.491 0.000 2.701 111 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 111 D C -0.591 175.513 176.300 -0.327 0.000 1.155 111 D CA 0.508 54.057 54.000 -0.752 0.000 0.649 111 D CB -1.131 38.695 40.800 -1.624 0.000 1.050 111 D HN 0.400 nan 8.370 nan 0.000 0.425 112 A N 0.689 123.423 122.820 -0.144 0.000 2.396 112 A HA 0.387 4.706 4.320 -0.002 0.000 0.279 112 A C 1.209 178.814 177.584 0.036 0.000 1.165 112 A CA -0.186 51.825 52.037 -0.044 0.000 0.824 112 A CB 0.539 19.540 19.000 0.002 0.000 1.100 112 A HN 0.315 nan 8.150 nan 0.000 0.516 113 Q N 1.404 121.213 119.800 0.015 0.000 2.436 113 Q HA 0.094 4.433 4.340 -0.002 0.000 0.209 113 Q C -0.077 176.031 176.000 0.181 0.000 0.965 113 Q CA 0.750 56.588 55.803 0.057 0.000 0.910 113 Q CB 0.047 28.791 28.738 0.010 0.000 0.980 113 Q HN 0.496 nan 8.270 nan 0.000 0.491 114 V N 1.188 121.192 119.914 0.149 0.000 2.540 114 V HA 0.393 4.512 4.120 -0.002 0.000 0.302 114 V C -1.153 174.953 176.094 0.021 0.000 1.035 114 V CA -0.997 61.368 62.300 0.108 0.000 0.873 114 V CB 1.801 33.635 31.823 0.019 0.000 0.992 114 V HN 0.071 nan 8.190 nan 0.000 0.428 115 L N 5.720 126.832 121.223 -0.184 0.000 2.341 115 L HA 0.792 5.131 4.340 -0.002 0.000 0.278 115 L C -0.658 175.841 176.870 -0.618 0.000 1.005 115 L CA 0.127 54.633 54.840 -0.557 0.000 0.818 115 L CB 1.424 42.679 42.059 -1.340 0.000 1.259 115 L HN 0.777 nan 8.230 nan 0.000 0.418 116 C N 4.672 123.671 119.300 -0.501 0.000 2.455 116 C HA 0.732 5.191 4.460 -0.002 0.000 0.320 116 C C -0.702 174.135 174.990 -0.255 0.000 1.226 116 C CA -0.786 58.008 59.018 -0.372 0.000 1.569 116 C CB 0.863 28.488 27.740 -0.191 0.000 2.200 116 C HN 0.608 nan 8.230 nan 0.000 0.491 117 F N 0.961 120.890 119.950 -0.035 0.000 2.522 117 F HA 0.666 5.192 4.527 -0.001 0.000 0.324 117 F C 0.734 176.622 175.800 0.148 0.000 1.077 117 F CA -1.038 57.053 58.000 0.153 0.000 0.944 117 F CB 1.295 40.386 39.000 0.151 0.000 1.175 117 F HN 0.722 nan 8.300 nan 0.000 0.468 118 G N 0.972 110.068 108.800 0.493 0.000 2.428 118 G HA2 0.317 4.276 3.960 -0.002 0.000 0.320 118 G HA3 0.317 4.276 3.960 -0.002 0.000 0.320 118 G C 0.464 175.340 174.900 -0.040 0.000 1.098 118 G CA -0.346 44.847 45.100 0.156 0.000 0.984 118 G HN 0.792 nan 8.290 nan 0.000 0.444 119 Q N 2.138 121.826 119.800 -0.188 0.000 2.135 119 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 119 Q C 2.475 178.164 176.000 -0.519 0.000 0.981 119 Q CA 2.181 57.586 55.803 -0.663 0.000 0.856 119 Q CB 0.001 28.283 28.738 -0.760 0.000 0.902 119 Q HN 0.556 nan 8.270 nan 0.000 0.425 120 R N -0.284 120.056 120.500 -0.267 0.000 2.313 120 R HA 0.146 4.485 4.340 -0.002 0.000 0.199 120 R C 1.590 177.815 176.300 -0.125 0.000 0.958 120 R CA 1.045 57.040 56.100 -0.175 0.000 1.047 120 R CB -0.276 29.954 30.300 -0.117 0.000 0.955 120 R HN 0.244 nan 8.270 nan 0.000 0.481 121 V N 0.088 119.918 119.914 -0.141 0.000 3.090 121 V HA 0.308 4.427 4.120 -0.002 0.000 0.237 121 V C 0.949 176.918 176.094 -0.208 0.000 1.209 121 V CA 0.807 63.022 62.300 -0.141 0.000 1.209 121 V CB 0.436 32.201 31.823 -0.097 0.000 0.971 121 V HN 0.642 nan 8.190 nan 0.000 0.477 122 I N -1.387 119.021 120.570 -0.269 0.000 2.863 122 I HA 0.870 5.039 4.170 -0.002 0.000 0.311 122 I C 0.343 176.462 176.117 0.004 0.000 1.026 122 I CA -0.710 60.451 61.300 -0.232 0.000 1.077 122 I CB 1.574 39.304 38.000 -0.451 0.000 1.262 122 I HN 0.092 nan 8.210 nan 0.000 0.461 123 G N 1.685 110.458 108.800 -0.044 0.000 2.476 123 G HA2 0.360 4.319 3.960 -0.002 0.000 0.286 123 G HA3 0.360 4.319 3.960 -0.002 0.000 0.286 123 G C 0.262 175.047 174.900 -0.192 0.000 1.177 123 G CA -0.584 44.503 45.100 -0.021 0.000 0.870 123 G HN 0.781 nan 8.290 nan 0.000 0.528 124 I N -0.027 120.303 120.570 -0.400 0.000 2.226 124 I HA -0.089 4.080 4.170 -0.002 0.000 0.245 124 I C 2.295 178.154 176.117 -0.429 0.000 1.100 124 I CA 1.453 62.321 61.300 -0.720 0.000 1.374 124 I CB 0.031 37.552 38.000 -0.799 0.000 1.057 124 I HN 0.484 nan 8.210 nan 0.000 0.413 125 E N -0.007 120.018 120.200 -0.291 0.000 2.106 125 E HA -0.194 4.156 4.350 -0.002 0.000 0.192 125 E C 2.131 178.604 176.600 -0.211 0.000 0.984 125 E CA 1.037 57.295 56.400 -0.236 0.000 0.806 125 E CB -0.601 29.001 29.700 -0.163 0.000 0.750 125 E HN 0.429 nan 8.360 nan 0.000 0.458 126 L N 0.985 122.087 121.223 -0.202 0.000 2.056 126 L HA -0.060 4.279 4.340 -0.002 0.000 0.207 126 L C 2.199 178.905 176.870 -0.274 0.000 1.078 126 L CA 1.965 56.692 54.840 -0.188 0.000 0.749 126 L CB -0.799 41.159 42.059 -0.169 0.000 0.901 126 L HN 0.033 nan 8.230 nan 0.000 0.433 127 A N -0.477 122.107 122.820 -0.392 0.000 1.883 127 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 127 A C 2.357 179.787 177.584 -0.256 0.000 1.186 127 A CA 2.223 53.909 52.037 -0.586 0.000 0.624 127 A CB -0.581 18.129 19.000 -0.484 0.000 0.822 127 A HN 0.506 nan 8.150 nan 0.000 0.444 128 K N -1.002 119.265 120.400 -0.222 0.000 2.057 128 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 128 K C 2.372 178.973 176.600 0.001 0.000 1.049 128 K CA 1.577 57.760 56.287 -0.174 0.000 0.931 128 K CB -0.158 31.983 32.500 -0.598 0.000 0.714 128 K HN 0.495 nan 8.250 nan 0.000 0.440 129 R N 1.142 121.612 120.500 -0.049 0.000 2.073 129 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 129 R C 2.144 178.511 176.300 0.112 0.000 1.134 129 R CA 1.233 57.356 56.100 0.040 0.000 0.952 129 R CB -0.265 30.032 30.300 -0.005 0.000 0.850 129 R HN 0.091 nan 8.270 nan 0.000 0.433 130 L N 0.205 121.475 121.223 0.079 0.000 2.012 130 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 130 L C 2.742 179.810 176.870 0.330 0.000 1.073 130 L CA 1.428 56.379 54.840 0.185 0.000 0.748 130 L CB -0.694 41.429 42.059 0.106 0.000 0.891 130 L HN 0.368 nan 8.230 nan 0.000 0.431 131 A N 0.388 123.436 122.820 0.381 0.000 1.908 131 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 131 A C 2.409 180.246 177.584 0.421 0.000 1.181 131 A CA 1.836 54.117 52.037 0.406 0.000 0.627 131 A CB -1.293 17.947 19.000 0.400 0.000 0.818 131 A HN 0.462 nan 8.150 nan 0.000 0.445 132 G N -0.497 108.496 108.800 0.320 0.000 2.421 132 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 132 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 132 G C 1.437 176.432 174.900 0.159 0.000 1.171 132 G CA 0.992 46.224 45.100 0.220 0.000 0.775 132 G HN 0.656 nan 8.290 nan 0.000 0.543 133 E N -0.713 119.592 120.200 0.175 0.000 2.077 133 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 133 E C 2.038 178.663 176.600 0.042 0.000 0.989 133 E CA 0.779 57.224 56.400 0.075 0.000 0.800 133 E CB -0.251 29.569 29.700 0.200 0.000 0.746 133 E HN 0.570 nan 8.360 nan 0.000 0.452 134 W N 1.813 123.181 121.300 0.112 0.000 2.305 134 W HA -0.235 4.424 4.660 -0.002 0.000 0.308 134 W C 1.637 178.191 176.519 0.058 0.000 1.226 134 W CA 1.578 59.039 57.345 0.194 0.000 1.253 134 W CB -0.358 29.202 29.460 0.167 0.000 1.146 134 W HN -0.002 nan 8.180 nan 0.000 0.507 135 L N 0.125 121.376 121.223 0.046 0.000 2.275 135 L HA -0.146 4.193 4.340 -0.002 0.000 0.215 135 L C 2.514 179.256 176.870 -0.214 0.000 1.119 135 L CA 1.703 56.438 54.840 -0.174 0.000 0.790 135 L CB -1.318 40.698 42.059 -0.073 0.000 0.919 135 L HN 0.123 nan 8.230 nan 0.000 0.443 136 T N -3.769 110.594 114.554 -0.319 0.000 3.113 136 T HA -0.022 4.327 4.350 -0.002 0.000 0.256 136 T C 0.256 174.732 174.700 -0.374 0.000 1.131 136 T CA 0.043 61.921 62.100 -0.371 0.000 1.074 136 T CB -0.253 68.360 68.868 -0.426 0.000 0.944 136 T HN 0.038 nan 8.240 nan 0.000 0.516 137 Y N 1.377 121.664 120.300 -0.022 0.000 2.387 137 Y HA 0.748 5.296 4.550 -0.002 0.000 0.336 137 Y C 0.463 176.340 175.900 -0.038 0.000 1.067 137 Y CA -1.754 56.338 58.100 -0.013 0.000 1.114 137 Y CB 1.066 39.537 38.460 0.017 0.000 1.208 137 Y HN -0.137 nan 8.280 nan 0.000 0.458 138 R N 2.616 123.205 120.500 0.147 0.000 2.538 138 R HA 0.272 4.611 4.340 -0.002 0.000 0.292 138 R C -1.363 175.019 176.300 0.137 0.000 1.008 138 R CA -1.029 55.128 56.100 0.095 0.000 0.896 138 R CB 1.999 32.320 30.300 0.034 0.000 1.187 138 R HN 0.700 nan 8.270 nan 0.000 0.440 139 F N 2.230 122.176 119.950 -0.007 0.000 2.518 139 F HA 0.076 4.602 4.527 -0.001 0.000 0.359 139 F C 0.427 176.222 175.800 -0.008 0.000 1.118 139 F CA -0.103 57.892 58.000 -0.008 0.000 1.287 139 F CB 0.636 39.627 39.000 -0.015 0.000 1.132 139 F HN 0.369 nan 8.300 nan 0.000 0.587 140 D N 4.914 124.848 120.400 -0.777 0.000 2.396 140 D HA 0.146 4.785 4.640 -0.002 0.000 0.225 140 D C 0.446 176.153 176.300 -0.988 0.000 1.121 140 D CA -0.068 53.547 54.000 -0.642 0.000 0.853 140 D CB 1.146 41.711 40.800 -0.393 0.000 1.043 140 D HN 0.713 nan 8.370 nan 0.000 0.500 141 Q N 2.086 121.577 119.800 -0.515 0.000 2.364 141 Q HA -0.052 4.287 4.340 -0.002 0.000 0.207 141 Q C 0.864 176.771 176.000 -0.154 0.000 0.970 141 Q CA 0.925 56.593 55.803 -0.225 0.000 0.888 141 Q CB 0.380 29.140 28.738 0.038 0.000 0.951 141 Q HN 0.404 nan 8.270 nan 0.000 0.469 142 K N 0.426 120.716 120.400 -0.183 0.000 2.387 142 K HA 0.087 4.406 4.320 -0.002 0.000 0.198 142 K C 0.423 176.951 176.600 -0.121 0.000 1.022 142 K CA -0.046 56.175 56.287 -0.110 0.000 1.128 142 K CB 0.637 33.090 32.500 -0.079 0.000 0.853 142 K HN 0.091 nan 8.250 nan 0.000 0.523 143 S N -0.011 115.569 115.700 -0.201 0.000 2.624 143 S HA 0.295 4.765 4.470 -0.002 0.000 0.263 143 S C 1.451 176.010 174.600 -0.068 0.000 1.287 143 S CA -0.306 57.802 58.200 -0.153 0.000 0.990 143 S CB 1.526 64.587 63.200 -0.232 0.000 0.950 143 S HN 0.148 nan 8.310 nan 0.000 0.561 144 A N 1.323 124.120 122.820 -0.037 0.000 1.972 144 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 144 A C 2.339 179.940 177.584 0.028 0.000 1.169 144 A CA 1.865 53.902 52.037 -0.001 0.000 0.635 144 A CB -1.513 17.489 19.000 0.002 0.000 0.810 144 A HN 0.800 nan 8.150 nan 0.000 0.446 145 S N -0.349 115.372 115.700 0.036 0.000 2.382 145 S HA -0.032 4.437 4.470 -0.002 0.000 0.228 145 S C 2.277 177.000 174.600 0.204 0.000 1.027 145 S CA 1.060 59.329 58.200 0.116 0.000 0.991 145 S CB -0.407 62.890 63.200 0.161 0.000 0.823 145 S HN 0.808 nan 8.310 nan 0.000 0.469 146 A N 1.121 124.063 122.820 0.205 0.000 1.978 146 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 146 A C 2.300 179.983 177.584 0.164 0.000 1.170 146 A CA 2.115 54.337 52.037 0.307 0.000 0.636 146 A CB -1.310 17.791 19.000 0.169 0.000 0.810 146 A HN 0.606 nan 8.150 nan 0.000 0.448 147 Q N 0.086 119.943 119.800 0.094 0.000 2.124 147 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 147 Q C 2.066 178.106 176.000 0.067 0.000 0.977 147 Q CA 2.008 57.851 55.803 0.067 0.000 0.850 147 Q CB -0.758 28.005 28.738 0.043 0.000 0.901 147 Q HN 0.850 nan 8.270 nan 0.000 0.429 148 K N -0.165 120.278 120.400 0.071 0.000 2.025 148 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 148 K C 2.214 178.848 176.600 0.056 0.000 1.049 148 K CA 1.189 57.511 56.287 0.057 0.000 0.933 148 K CB -0.276 32.255 32.500 0.052 0.000 0.714 148 K HN 0.287 nan 8.250 nan 0.000 0.438 149 V N 1.842 121.801 119.914 0.074 0.000 2.324 149 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 149 V C 2.505 178.630 176.094 0.052 0.000 1.060 149 V CA 2.002 64.329 62.300 0.044 0.000 1.042 149 V CB -0.555 31.282 31.823 0.023 0.000 0.650 149 V HN 0.339 nan 8.190 nan 0.000 0.450 150 Q N 0.578 120.422 119.800 0.072 0.000 2.152 150 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 150 Q C 2.114 178.153 176.000 0.065 0.000 0.985 150 Q CA 2.225 58.067 55.803 0.066 0.000 0.863 150 Q CB -0.651 28.126 28.738 0.065 0.000 0.904 150 Q HN 0.627 nan 8.270 nan 0.000 0.422 151 A N -0.161 122.696 122.820 0.062 0.000 1.972 151 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 151 A C 2.055 179.695 177.584 0.093 0.000 1.169 151 A CA 1.484 53.563 52.037 0.069 0.000 0.635 151 A CB -0.661 18.370 19.000 0.052 0.000 0.810 151 A HN 0.490 nan 8.150 nan 0.000 0.446 152 I N -0.525 120.089 120.570 0.074 0.000 2.233 152 I HA -0.191 3.979 4.170 -0.002 0.000 0.243 152 I C 2.648 178.850 176.117 0.141 0.000 1.093 152 I CA 1.381 62.736 61.300 0.090 0.000 1.380 152 I CB -0.407 37.617 38.000 0.041 0.000 1.067 152 I HN 0.198 nan 8.210 nan 0.000 0.413 153 S N 0.585 116.342 115.700 0.096 0.000 2.383 153 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 153 S C 1.601 176.264 174.600 0.105 0.000 1.030 153 S CA 1.497 59.752 58.200 0.092 0.000 1.002 153 S CB -0.404 62.832 63.200 0.060 0.000 0.829 153 S HN 0.426 nan 8.310 nan 0.000 0.467 154 D N 0.226 120.688 120.400 0.103 0.000 2.123 154 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 154 D C 1.615 177.979 176.300 0.106 0.000 0.992 154 D CA 1.091 55.143 54.000 0.086 0.000 0.833 154 D CB -0.410 40.439 40.800 0.082 0.000 0.954 154 D HN 0.505 nan 8.370 nan 0.000 0.455 155 Y N 1.823 122.155 120.300 0.054 0.000 2.181 155 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 155 Y C 2.055 178.054 175.900 0.165 0.000 1.146 155 Y CA 1.607 59.758 58.100 0.085 0.000 1.164 155 Y CB -0.006 38.517 38.460 0.105 0.000 0.982 155 Y HN -0.016 nan 8.280 nan 0.000 0.515 156 E N -0.107 120.246 120.200 0.254 0.000 2.204 156 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 156 E C 2.242 178.935 176.600 0.155 0.000 0.990 156 E CA 1.227 57.780 56.400 0.255 0.000 0.821 156 E CB -0.203 29.608 29.700 0.186 0.000 0.750 156 E HN 0.555 nan 8.360 nan 0.000 0.477 157 K N 1.862 122.287 120.400 0.041 0.000 2.442 157 K HA -0.154 4.165 4.320 -0.002 0.000 0.198 157 K C 1.664 178.180 176.600 -0.140 0.000 1.044 157 K CA 1.249 57.523 56.287 -0.022 0.000 0.948 157 K CB -0.603 31.884 32.500 -0.021 0.000 0.762 157 K HN 0.069 nan 8.250 nan 0.000 0.472 158 K N -1.073 119.128 120.400 -0.332 0.000 2.362 158 K HA 0.063 4.382 4.320 -0.002 0.000 0.200 158 K C -0.466 175.692 176.600 -0.737 0.000 1.046 158 K CA 0.505 56.389 56.287 -0.672 0.000 0.952 158 K CB -0.135 31.655 32.500 -1.183 0.000 0.753 158 K HN 0.465 nan 8.250 nan 0.000 0.466 159 F N 0.031 119.900 119.950 -0.135 0.000 2.508 159 F HA 0.320 4.846 4.527 -0.002 0.000 0.325 159 F C -0.013 175.754 175.800 -0.055 0.000 1.090 159 F CA -1.463 56.482 58.000 -0.091 0.000 0.945 159 F CB 1.500 40.448 39.000 -0.086 0.000 1.156 159 F HN -0.329 nan 8.300 nan 0.000 0.463 160 V N -0.715 119.279 119.914 0.134 0.000 2.823 160 V HA 0.578 4.697 4.120 -0.002 0.000 0.312 160 V C -0.691 175.446 176.094 0.072 0.000 1.072 160 V CA -0.923 61.423 62.300 0.075 0.000 0.937 160 V CB 1.827 33.667 31.823 0.030 0.000 1.013 160 V HN 0.867 nan 8.190 nan 0.000 0.430 161 E N 2.297 122.524 120.200 0.046 0.000 2.259 161 E HA 0.532 4.881 4.350 -0.002 0.000 0.281 161 E C -0.244 176.370 176.600 0.023 0.000 1.037 161 E CA -0.536 55.883 56.400 0.030 0.000 0.854 161 E CB 1.581 31.292 29.700 0.018 0.000 1.051 161 E HN 0.926 nan 8.360 nan 0.000 0.409 162 V N 0.000 119.927 119.914 0.021 0.000 2.409 162 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 162 V CA 0.000 62.309 62.300 0.015 0.000 1.235 162 V CB 0.000 31.833 31.823 0.017 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556