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 1rae_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 T N 0.252 114.834 114.554 0.045 0.000 2.864 2 T HA 0.622 4.972 4.350 -0.000 0.000 0.310 2 T C -1.020 173.757 174.700 0.128 0.000 1.040 2 T CA -0.300 61.844 62.100 0.073 0.000 0.977 2 T CB 0.909 69.805 68.868 0.047 0.000 0.976 2 T HN 0.470 nan 8.240 nan 0.000 0.459 3 H N 1.580 120.654 119.070 0.006 0.000 2.838 3 H HA 0.233 4.789 4.556 -0.000 0.000 0.234 3 H C 0.665 175.997 175.328 0.007 0.000 1.397 3 H CA -1.084 54.968 56.048 0.006 0.000 1.470 3 H CB 0.108 29.874 29.762 0.006 0.000 1.974 3 H HN 0.754 nan 8.280 nan 0.000 0.625 4 D N 1.811 122.260 120.400 0.082 0.000 6.235 4 D HA -0.458 4.182 4.640 -0.000 0.000 0.293 4 D C 1.518 177.835 176.300 0.029 0.000 1.817 4 D CA 2.616 56.640 54.000 0.041 0.000 0.850 4 D CB 0.113 40.923 40.800 0.016 0.000 0.721 4 D HN 0.927 nan 8.370 nan 0.000 0.899 5 N N 0.109 118.818 118.700 0.014 0.000 2.141 5 N HA -0.428 4.312 4.740 -0.000 0.000 0.140 5 N C 1.555 177.074 175.510 0.016 0.000 0.202 5 N CA 2.670 55.728 53.050 0.013 0.000 1.563 5 N CB -1.278 37.223 38.487 0.024 0.000 1.157 5 N HN 0.443 nan 8.380 nan 0.000 0.472 6 K N 1.672 122.086 120.400 0.023 0.000 2.029 6 K HA 0.074 4.393 4.320 -0.000 0.000 0.205 6 K C 0.864 177.476 176.600 0.021 0.000 1.042 6 K CA 0.567 56.868 56.287 0.023 0.000 0.949 6 K CB -0.476 32.041 32.500 0.028 0.000 0.740 6 K HN 0.404 nan 8.250 nan 0.000 0.442 7 L N 1.917 123.152 121.223 0.021 0.000 3.212 7 L HA -0.238 4.102 4.340 -0.000 0.000 0.540 7 L C 0.187 177.068 176.870 0.019 0.000 1.001 7 L CA 2.247 57.098 54.840 0.019 0.000 1.266 7 L CB -1.669 40.399 42.059 0.016 0.000 1.138 7 L HN 0.759 nan 8.230 nan 0.000 0.581 8 Q N 1.226 121.037 119.800 0.019 0.000 2.423 8 Q HA -0.140 4.200 4.340 -0.000 0.000 0.332 8 Q C 0.543 176.558 176.000 0.025 0.000 1.355 8 Q CA 1.680 57.495 55.803 0.020 0.000 0.947 8 Q CB -2.814 nan 28.738 nan 0.000 1.189 8 Q HN 1.897 nan 8.270 nan 0.000 0.418 9 V N -0.616 119.316 119.914 0.030 0.000 2.681 9 V HA 0.192 4.312 4.120 -0.000 0.000 0.306 9 V C 0.707 176.829 176.094 0.047 0.000 1.077 9 V CA 0.245 62.567 62.300 0.036 0.000 1.224 9 V CB 0.584 32.432 31.823 0.042 0.000 0.879 9 V HN 0.664 nan 8.190 nan 0.000 0.494 10 E N 3.298 123.520 120.200 0.037 0.000 1.795 10 E HA 0.477 4.826 4.350 -0.000 0.000 0.261 10 E C 0.382 177.007 176.600 0.042 0.000 1.238 10 E CA 0.392 56.813 56.400 0.034 0.000 1.001 10 E CB 0.081 29.792 29.700 0.018 0.000 1.065 10 E HN 0.928 nan 8.360 nan 0.000 0.418 11 A N 3.786 126.652 122.820 0.077 0.000 2.274 11 A HA 0.634 4.954 4.320 -0.000 0.000 0.309 11 A C 0.122 177.742 177.584 0.059 0.000 1.226 11 A CA -0.787 51.315 52.037 0.109 0.000 0.853 11 A CB 0.032 19.166 19.000 0.224 0.000 1.146 11 A HN 0.630 nan 8.150 nan 0.000 0.518 12 I N -0.334 120.204 120.570 -0.055 0.000 2.750 12 I HA 0.531 4.701 4.170 -0.000 0.000 0.308 12 I C 0.804 176.656 176.117 -0.441 0.000 1.016 12 I CA -0.954 60.242 61.300 -0.173 0.000 1.098 12 I CB 1.850 39.776 38.000 -0.123 0.000 1.279 12 I HN 0.716 nan 8.210 nan 0.000 0.454 13 K N 1.918 121.959 120.400 -0.598 0.000 2.044 13 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 13 K C 0.617 177.005 176.600 -0.354 0.000 1.049 13 K CA 0.781 56.572 56.287 -0.826 0.000 0.945 13 K CB 0.364 32.509 32.500 -0.591 0.000 0.724 13 K HN 0.640 nan 8.250 nan 0.000 0.440 14 R N -0.869 119.508 120.500 -0.205 0.000 2.574 14 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 14 R C -1.134 175.030 176.300 -0.226 0.000 1.004 14 R CA -0.235 55.816 56.100 -0.082 0.000 0.895 14 R CB 2.162 32.453 30.300 -0.015 0.000 1.191 14 R HN 0.414 nan 8.270 nan 0.000 0.444 15 G N 0.534 109.141 108.800 -0.320 0.000 2.333 15 G HA2 0.146 4.105 3.960 -0.000 0.000 0.288 15 G HA3 0.146 4.105 3.960 -0.000 0.000 0.288 15 G C -1.490 173.215 174.900 -0.325 0.000 1.286 15 G CA -0.651 44.148 45.100 -0.502 0.000 0.865 15 G HN 0.488 nan 8.290 nan 0.000 0.506 16 T N -1.784 112.632 114.554 -0.231 0.000 2.841 16 T HA 0.697 5.046 4.350 -0.000 0.000 0.283 16 T C -0.835 173.831 174.700 -0.056 0.000 1.000 16 T CA -0.741 61.318 62.100 -0.069 0.000 0.977 16 T CB 2.125 70.963 68.868 -0.050 0.000 0.979 16 T HN 0.919 nan 8.240 nan 0.000 0.446 17 V N 3.625 123.529 119.914 -0.016 0.000 2.384 17 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 17 V C -0.222 175.871 176.094 -0.001 0.000 1.020 17 V CA -0.881 61.412 62.300 -0.012 0.000 0.850 17 V CB 1.262 33.086 31.823 0.002 0.000 0.987 17 V HN 0.853 nan 8.190 nan 0.000 0.436 18 I N 4.496 125.063 120.570 -0.004 0.000 2.312 18 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 18 I C -0.355 175.774 176.117 0.020 0.000 1.008 18 I CA -0.033 61.270 61.300 0.004 0.000 1.226 18 I CB 1.374 39.367 38.000 -0.012 0.000 1.371 18 I HN 0.575 nan 8.210 nan 0.000 0.468 19 D N 4.416 124.840 120.400 0.040 0.000 2.450 19 D HA 0.253 4.893 4.640 -0.000 0.000 0.238 19 D C 0.458 176.826 176.300 0.113 0.000 1.020 19 D CA -0.094 53.940 54.000 0.057 0.000 1.010 19 D CB 0.959 41.791 40.800 0.053 0.000 1.342 19 D HN 0.557 nan 8.370 nan 0.000 0.530 20 H N 0.762 119.839 119.070 0.012 0.000 2.791 20 H HA -0.161 4.395 4.556 -0.000 0.000 0.302 20 H C -0.703 174.637 175.328 0.020 0.000 1.198 20 H CA 0.459 56.516 56.048 0.015 0.000 1.145 20 H CB -1.276 28.493 29.762 0.012 0.000 1.385 20 H HN 0.365 nan 8.280 nan 0.000 0.409 21 I N 3.130 123.706 120.570 0.010 0.000 2.436 21 I HA 0.046 4.216 4.170 -0.000 0.000 0.289 21 I C -1.236 174.859 176.117 -0.037 0.000 1.083 21 I CA -1.290 60.032 61.300 0.036 0.000 1.372 21 I CB 0.847 38.868 38.000 0.035 0.000 1.408 21 I HN 0.081 nan 8.210 nan 0.000 0.516 22 P HA 0.095 nan 4.420 nan 0.000 0.246 22 P C 0.013 177.296 177.300 -0.028 0.000 1.675 22 P CA 0.348 63.409 63.100 -0.065 0.000 0.908 22 P CB -0.195 31.542 31.700 0.062 0.000 1.890 23 A N 0.917 123.718 122.820 -0.031 0.000 2.436 23 A HA -0.214 4.106 4.320 -0.000 0.000 0.686 23 A C 0.941 178.544 177.584 0.032 0.000 0.139 23 A CA 0.648 52.683 52.037 -0.004 0.000 0.026 23 A CB -2.054 16.939 19.000 -0.011 0.000 3.974 23 A HN 0.321 nan 8.150 nan 0.000 0.548 24 Q N -1.078 118.748 119.800 0.044 0.000 2.069 24 Q HA -0.310 4.030 4.340 -0.000 0.000 0.180 24 Q C 0.916 176.977 176.000 0.101 0.000 0.651 24 Q CA 2.667 58.512 55.803 0.070 0.000 1.519 24 Q CB -1.214 27.558 28.738 0.056 0.000 1.838 24 Q HN 1.231 nan 8.270 nan 0.000 0.709 25 I N -1.255 119.375 120.570 0.100 0.000 3.030 25 I HA 0.051 4.221 4.170 -0.000 0.000 0.270 25 I C 2.144 178.318 176.117 0.095 0.000 1.211 25 I CA 1.197 62.567 61.300 0.117 0.000 1.479 25 I CB -0.594 37.494 38.000 0.147 0.000 1.105 25 I HN 0.322 nan 8.210 nan 0.000 0.447 26 G N 0.301 109.157 108.800 0.094 0.000 2.513 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 26 G C 1.717 176.681 174.900 0.106 0.000 1.160 26 G CA 0.898 46.052 45.100 0.090 0.000 0.767 26 G HN 0.346 nan 8.290 nan 0.000 0.571 27 F N 1.314 121.266 119.950 0.004 0.000 2.293 27 F HA 0.210 4.737 4.527 -0.000 0.000 0.297 27 F C 2.660 178.450 175.800 -0.018 0.000 1.089 27 F CA 1.030 59.026 58.000 -0.005 0.000 1.377 27 F CB -0.014 38.981 39.000 -0.009 0.000 1.051 27 F HN 0.039 nan 8.300 nan 0.000 0.511 28 K N 0.123 120.520 120.400 -0.004 0.000 2.032 28 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 28 K C 2.071 178.553 176.600 -0.197 0.000 1.048 28 K CA 1.769 57.985 56.287 -0.118 0.000 0.927 28 K CB -0.500 31.941 32.500 -0.099 0.000 0.712 28 K HN 0.306 nan 8.250 nan 0.000 0.441 29 L N 0.885 122.065 121.223 -0.071 0.000 2.083 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 29 L C 2.353 179.258 176.870 0.059 0.000 1.083 29 L CA 1.146 56.052 54.840 0.110 0.000 0.752 29 L CB -0.569 41.540 42.059 0.083 0.000 0.899 29 L HN 0.219 nan 8.230 nan 0.000 0.433 30 L N -0.901 120.235 121.223 -0.145 0.000 2.109 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 30 L C 2.696 179.415 176.870 -0.253 0.000 1.086 30 L CA 1.012 55.730 54.840 -0.203 0.000 0.760 30 L CB -0.396 41.456 42.059 -0.344 0.000 0.910 30 L HN 0.257 nan 8.230 nan 0.000 0.437 31 S N 0.387 115.856 115.700 -0.384 0.000 2.325 31 S HA -0.087 4.383 4.470 -0.000 0.000 0.213 31 S C 1.949 176.384 174.600 -0.275 0.000 1.031 31 S CA 0.754 58.757 58.200 -0.330 0.000 0.984 31 S CB -0.726 62.276 63.200 -0.330 0.000 0.939 31 S HN 0.209 nan 8.310 nan 0.000 0.438 32 L N 0.018 121.020 121.223 -0.370 0.000 2.021 32 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 32 L C 1.900 178.386 176.870 -0.640 0.000 1.074 32 L CA 1.643 56.135 54.840 -0.579 0.000 0.760 32 L CB -0.632 40.875 42.059 -0.921 0.000 0.889 32 L HN 0.253 nan 8.230 nan 0.000 0.433 33 F N -0.688 119.177 119.950 -0.143 0.000 2.693 33 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 33 F C 0.692 176.444 175.800 -0.081 0.000 1.097 33 F CA -0.532 57.412 58.000 -0.093 0.000 1.330 33 F CB -0.361 38.588 39.000 -0.085 0.000 1.067 33 F HN -0.118 nan 8.300 nan 0.000 0.565 34 K N 0.896 121.291 120.400 -0.009 0.000 3.730 34 K HA -0.217 4.103 4.320 -0.000 0.000 0.276 34 K C 0.566 177.166 176.600 0.001 0.000 0.904 34 K CA 0.071 56.340 56.287 -0.029 0.000 0.741 34 K CB -1.668 30.815 32.500 -0.028 0.000 1.542 34 K HN 0.445 nan 8.250 nan 0.000 0.446 35 L N -0.300 120.921 121.223 -0.004 0.000 2.446 35 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 35 L C 2.426 179.279 176.870 -0.028 0.000 1.116 35 L CA 1.405 56.241 54.840 -0.007 0.000 0.844 35 L CB -0.274 41.778 42.059 -0.010 0.000 0.970 35 L HN 0.591 nan 8.230 nan 0.000 0.457 36 T N -3.828 110.701 114.554 -0.041 0.000 3.148 36 T HA -0.010 4.339 4.350 -0.000 0.000 0.253 36 T C 0.805 175.491 174.700 -0.023 0.000 1.134 36 T CA 0.001 62.082 62.100 -0.032 0.000 1.051 36 T CB -0.241 68.606 68.868 -0.035 0.000 0.959 36 T HN 0.265 nan 8.240 nan 0.000 0.525 37 E N 1.945 122.132 120.200 -0.022 0.000 2.148 37 E HA 0.319 4.669 4.350 -0.000 0.000 0.308 37 E C -0.225 176.367 176.600 -0.013 0.000 1.278 37 E CA -0.268 56.123 56.400 -0.016 0.000 1.368 37 E CB 0.050 29.742 29.700 -0.014 0.000 1.229 37 E HN 0.346 nan 8.360 nan 0.000 0.494 38 T N -0.374 114.170 114.554 -0.016 0.000 2.786 38 T HA 0.110 4.460 4.350 -0.000 0.000 0.316 38 T C -0.751 173.939 174.700 -0.017 0.000 1.503 38 T CA -0.677 61.413 62.100 -0.018 0.000 1.019 38 T CB 1.520 70.373 68.868 -0.025 0.000 1.415 38 T HN -0.020 nan 8.240 nan 0.000 0.496 39 D N 0.958 121.348 120.400 -0.018 0.000 2.369 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.211 39 D C 0.260 176.547 176.300 -0.022 0.000 1.077 39 D CA 0.342 54.332 54.000 -0.016 0.000 0.842 39 D CB 0.614 41.406 40.800 -0.012 0.000 0.947 39 D HN 0.324 nan 8.370 nan 0.000 0.509 40 Q N 0.230 120.011 119.800 -0.031 0.000 2.260 40 Q HA 0.302 4.642 4.340 -0.000 0.000 0.238 40 Q C 0.072 176.048 176.000 -0.039 0.000 0.948 40 Q CA -0.225 55.553 55.803 -0.041 0.000 0.895 40 Q CB 1.045 29.747 28.738 -0.061 0.000 1.218 40 Q HN -0.088 nan 8.270 nan 0.000 0.470 41 R N 1.297 121.772 120.500 -0.041 0.000 2.446 41 R HA 0.119 4.459 4.340 -0.000 0.000 0.314 41 R C -0.511 175.764 176.300 -0.041 0.000 1.003 41 R CA 0.371 56.450 56.100 -0.036 0.000 1.018 41 R CB -0.169 30.111 30.300 -0.034 0.000 0.945 41 R HN 0.478 nan 8.270 nan 0.000 0.419 42 I N 1.810 122.363 120.570 -0.029 0.000 2.562 42 I HA 0.310 4.480 4.170 -0.000 0.000 0.301 42 I C 0.056 176.164 176.117 -0.014 0.000 1.003 42 I CA -0.588 60.696 61.300 -0.027 0.000 1.127 42 I CB 2.360 40.346 38.000 -0.022 0.000 1.304 42 I HN 0.539 nan 8.210 nan 0.000 0.446 43 T N 3.407 117.954 114.554 -0.012 0.000 2.879 43 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 43 T C -0.642 174.061 174.700 0.005 0.000 0.993 43 T CA -0.542 61.557 62.100 -0.001 0.000 0.975 43 T CB 1.233 70.099 68.868 -0.002 0.000 0.981 43 T HN 0.249 nan 8.240 nan 0.000 0.439 44 I N 1.825 122.405 120.570 0.017 0.000 2.530 44 I HA 0.712 4.882 4.170 -0.000 0.000 0.297 44 I C 0.541 176.673 176.117 0.026 0.000 1.011 44 I CA -0.805 60.511 61.300 0.027 0.000 1.107 44 I CB 2.235 40.264 38.000 0.049 0.000 1.285 44 I HN 0.937 nan 8.210 nan 0.000 0.436 45 G N 6.008 114.822 108.800 0.023 0.000 2.609 45 G HA2 0.740 4.700 3.960 -0.000 0.000 0.308 45 G HA3 0.740 4.700 3.960 -0.000 0.000 0.308 45 G C -1.401 173.510 174.900 0.019 0.000 1.369 45 G CA -0.324 44.786 45.100 0.017 0.000 0.958 45 G HN 0.310 nan 8.290 nan 0.000 0.499 46 L N 1.908 123.140 121.223 0.015 0.000 2.365 46 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 46 L C 0.190 177.058 176.870 -0.002 0.000 1.000 46 L CA -0.796 54.053 54.840 0.014 0.000 0.819 46 L CB 1.862 43.932 42.059 0.020 0.000 1.284 46 L HN 0.578 nan 8.230 nan 0.000 0.418 47 N N 2.045 120.742 118.700 -0.006 0.000 2.758 47 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 47 N C -0.767 174.732 175.510 -0.018 0.000 1.076 47 N CA 0.581 53.623 53.050 -0.015 0.000 0.696 47 N CB -1.098 37.380 38.487 -0.016 0.000 0.979 47 N HN 0.454 nan 8.380 nan 0.000 0.550 48 L N 0.339 121.551 121.223 -0.019 0.000 2.453 48 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 48 L C -1.469 175.386 176.870 -0.026 0.000 1.182 48 L CA -1.184 53.645 54.840 -0.019 0.000 0.858 48 L CB 0.006 42.055 42.059 -0.017 0.000 1.120 48 L HN -0.248 nan 8.230 nan 0.000 0.474 49 P HA -0.094 nan 4.420 nan 0.000 0.257 49 P C -0.644 176.641 177.300 -0.026 0.000 1.162 49 P CA 0.686 63.771 63.100 -0.026 0.000 0.762 49 P CB 0.377 32.061 31.700 -0.027 0.000 0.753 50 S N 1.421 117.104 115.700 -0.028 0.000 2.680 50 S HA 0.278 4.748 4.470 -0.000 0.000 0.153 50 S C 1.430 176.019 174.600 -0.019 0.000 1.224 50 S CA -0.297 57.889 58.200 -0.022 0.000 1.197 50 S CB -0.013 63.165 63.200 -0.035 0.000 1.634 50 S HN 0.448 nan 8.310 nan 0.000 0.422 51 G N 3.138 111.924 108.800 -0.023 0.000 2.547 51 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 51 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 51 G C 1.197 176.093 174.900 -0.006 0.000 1.140 51 G CA 1.418 46.505 45.100 -0.021 0.000 0.760 51 G HN 0.872 nan 8.290 nan 0.000 0.583 52 E N -1.218 118.984 120.200 0.002 0.000 2.401 52 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 52 E C 1.396 178.019 176.600 0.037 0.000 1.023 52 E CA 0.787 57.199 56.400 0.019 0.000 0.859 52 E CB -0.026 29.689 29.700 0.025 0.000 0.780 52 E HN 0.375 nan 8.360 nan 0.000 0.523 53 M N -0.044 119.576 119.600 0.032 0.000 4.510 53 M HA 0.209 4.689 4.480 -0.000 0.000 0.567 53 M C 0.553 176.854 176.300 0.001 0.000 2.034 53 M CA 0.552 55.883 55.300 0.052 0.000 0.564 53 M CB 1.171 33.845 32.600 0.124 0.000 1.478 53 M HN 0.314 nan 8.290 nan 0.000 0.607 54 G N 2.362 111.160 108.800 -0.005 0.000 4.026 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.309 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.309 54 G C 0.278 175.161 174.900 -0.029 0.000 1.411 54 G CA 0.165 45.256 45.100 -0.015 0.000 1.037 54 G HN 0.418 nan 8.290 nan 0.000 0.687 55 R N 0.797 121.270 120.500 -0.045 0.000 2.668 55 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 55 R C -0.516 175.735 176.300 -0.082 0.000 1.019 55 R CA -0.167 55.903 56.100 -0.049 0.000 0.894 55 R CB 1.936 32.217 30.300 -0.032 0.000 1.228 55 R HN 0.908 nan 8.270 nan 0.000 0.460 56 K N 0.426 120.778 120.400 -0.080 0.000 2.507 56 K HA 0.497 4.817 4.320 -0.000 0.000 0.284 56 K C -1.473 175.094 176.600 -0.056 0.000 1.038 56 K CA -1.021 55.200 56.287 -0.109 0.000 0.903 56 K CB 1.551 33.937 32.500 -0.190 0.000 1.531 56 K HN 0.224 nan 8.250 nan 0.000 0.430 57 D N -0.119 120.253 120.400 -0.046 0.000 2.497 57 D HA 0.638 5.278 4.640 -0.000 0.000 0.243 57 D C -1.144 175.154 176.300 -0.003 0.000 1.039 57 D CA -0.526 53.470 54.000 -0.007 0.000 1.052 57 D CB 2.043 42.855 40.800 0.020 0.000 1.344 57 D HN 0.514 nan 8.370 nan 0.000 0.553 58 L N 0.654 121.884 121.223 0.011 0.000 2.751 58 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 58 L C -1.826 175.050 176.870 0.011 0.000 0.927 58 L CA -0.351 54.496 54.840 0.011 0.000 0.968 58 L CB 1.110 43.174 42.059 0.008 0.000 1.432 58 L HN 0.338 nan 8.230 nan 0.000 0.439 59 I N 4.175 124.748 120.570 0.005 0.000 2.441 59 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 59 I C -0.551 175.557 176.117 -0.014 0.000 0.994 59 I CA -0.639 60.660 61.300 -0.002 0.000 1.144 59 I CB 1.983 39.977 38.000 -0.009 0.000 1.314 59 I HN 0.469 nan 8.210 nan 0.000 0.445 60 K N 6.394 126.782 120.400 -0.021 0.000 2.413 60 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 60 K C -1.468 175.100 176.600 -0.054 0.000 0.946 60 K CA -0.617 55.649 56.287 -0.035 0.000 0.823 60 K CB 2.048 34.532 32.500 -0.027 0.000 1.109 60 K HN 0.334 nan 8.250 nan 0.000 0.427 61 I N 1.968 122.489 120.570 -0.081 0.000 2.418 61 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 61 I C -0.022 176.001 176.117 -0.157 0.000 1.008 61 I CA -0.489 60.750 61.300 -0.101 0.000 1.104 61 I CB 1.711 39.650 38.000 -0.101 0.000 1.264 61 I HN 0.452 nan 8.210 nan 0.000 0.438 62 E N 5.574 125.688 120.200 -0.143 0.000 2.313 62 E HA 0.252 4.602 4.350 -0.000 0.000 0.276 62 E C -0.214 176.256 176.600 -0.217 0.000 1.031 62 E CA -0.136 56.160 56.400 -0.174 0.000 0.857 62 E CB 0.407 30.035 29.700 -0.119 0.000 1.040 62 E HN 0.527 nan 8.360 nan 0.000 0.408 63 N N 1.912 120.430 118.700 -0.303 0.000 2.754 63 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 63 N C -1.283 174.001 175.510 -0.377 0.000 1.093 63 N CA 1.159 54.025 53.050 -0.307 0.000 0.699 63 N CB -1.144 37.259 38.487 -0.141 0.000 1.016 63 N HN 0.345 nan 8.380 nan 0.000 0.552 64 T N 0.378 114.562 114.554 -0.617 0.000 2.921 64 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 64 T C -0.638 173.659 174.700 -0.671 0.000 1.013 64 T CA -0.345 61.488 62.100 -0.445 0.000 0.990 64 T CB 0.955 69.681 68.868 -0.237 0.000 1.023 64 T HN 0.047 nan 8.240 nan 0.000 0.447 65 F N 2.788 122.725 119.950 -0.022 0.000 2.453 65 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 65 F C 0.068 175.855 175.800 -0.022 0.000 1.129 65 F CA -1.118 56.868 58.000 -0.023 0.000 1.200 65 F CB 0.664 39.652 39.000 -0.020 0.000 1.431 65 F HN 0.381 nan 8.300 nan 0.000 0.503 66 L N 2.402 123.685 121.223 0.099 0.000 2.562 66 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 66 L C 0.065 176.967 176.870 0.053 0.000 1.167 66 L CA 1.164 56.030 54.840 0.042 0.000 0.917 66 L CB -0.001 42.052 42.059 -0.011 0.000 1.187 66 L HN 0.483 nan 8.230 nan 0.000 0.482 67 S N 2.542 118.266 115.700 0.040 0.000 2.625 67 S HA 0.475 4.944 4.470 -0.000 0.000 0.271 67 S C -0.144 174.462 174.600 0.010 0.000 1.161 67 S CA -0.065 58.151 58.200 0.027 0.000 0.820 67 S CB 1.560 64.785 63.200 0.042 0.000 1.137 67 S HN 0.930 nan 8.310 nan 0.000 0.470 68 E N 0.695 120.897 120.200 0.003 0.000 3.989 68 E HA -0.344 4.006 4.350 -0.000 0.000 0.213 68 E C 0.663 177.262 176.600 -0.002 0.000 1.243 68 E CA 2.050 58.450 56.400 -0.001 0.000 2.156 68 E CB -1.428 28.273 29.700 0.001 0.000 1.852 68 E HN 0.872 nan 8.360 nan 0.000 0.298 69 D N 1.433 121.836 120.400 0.005 0.000 2.097 69 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 69 D C 1.885 178.187 176.300 0.003 0.000 0.989 69 D CA 1.979 55.987 54.000 0.012 0.000 0.827 69 D CB -0.491 40.324 40.800 0.024 0.000 0.966 69 D HN 0.439 nan 8.370 nan 0.000 0.456 70 Q N 0.370 120.166 119.800 -0.006 0.000 2.135 70 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 70 Q C 2.597 178.534 176.000 -0.105 0.000 0.981 70 Q CA 1.275 57.054 55.803 -0.041 0.000 0.856 70 Q CB 0.015 28.738 28.738 -0.025 0.000 0.902 70 Q HN 0.216 nan 8.270 nan 0.000 0.425 71 V N 0.843 120.717 119.914 -0.067 0.000 2.379 71 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 71 V C 1.284 177.336 176.094 -0.070 0.000 1.044 71 V CA 1.808 64.062 62.300 -0.076 0.000 1.036 71 V CB -0.379 31.422 31.823 -0.037 0.000 0.664 71 V HN 0.299 nan 8.190 nan 0.000 0.453 72 D N -0.546 119.832 120.400 -0.036 0.000 2.263 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 72 D C 2.192 178.493 176.300 0.001 0.000 0.971 72 D CA 0.855 54.846 54.000 -0.014 0.000 0.867 72 D CB -0.148 40.653 40.800 0.002 0.000 0.929 72 D HN 0.371 nan 8.370 nan 0.000 0.492 73 Q N -0.162 119.630 119.800 -0.012 0.000 2.124 73 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 73 Q C 1.969 178.029 176.000 0.100 0.000 0.977 73 Q CA 0.801 56.639 55.803 0.060 0.000 0.850 73 Q CB -0.123 28.642 28.738 0.045 0.000 0.901 73 Q HN 0.326 nan 8.270 nan 0.000 0.429 74 L N -0.460 120.714 121.223 -0.082 0.000 2.456 74 L HA -0.059 4.281 4.340 -0.000 0.000 0.224 74 L C 2.158 179.102 176.870 0.124 0.000 1.148 74 L CA 0.557 55.397 54.840 0.000 0.000 0.825 74 L CB -0.626 41.334 42.059 -0.165 0.000 0.937 74 L HN 0.177 nan 8.230 nan 0.000 0.450 75 A N 0.301 123.153 122.820 0.053 0.000 1.986 75 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 75 A C 2.227 179.794 177.584 -0.028 0.000 1.171 75 A CA 1.676 53.721 52.037 0.013 0.000 0.640 75 A CB -0.542 18.451 19.000 -0.011 0.000 0.811 75 A HN 0.353 nan 8.150 nan 0.000 0.451 76 L N -2.293 118.893 121.223 -0.061 0.000 2.291 76 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 76 L C 1.900 178.494 176.870 -0.459 0.000 1.120 76 L CA 1.563 56.225 54.840 -0.297 0.000 0.799 76 L CB -0.339 41.486 42.059 -0.389 0.000 0.925 76 L HN 0.532 nan 8.230 nan 0.000 0.446 77 Y N -1.900 118.447 120.300 0.078 0.000 2.539 77 Y HA 0.443 4.993 4.550 -0.000 0.000 0.284 77 Y C 1.441 177.384 175.900 0.072 0.000 1.134 77 Y CA 0.204 58.358 58.100 0.090 0.000 1.251 77 Y CB -0.108 38.435 38.460 0.139 0.000 1.260 77 Y HN -0.018 nan 8.280 nan 0.000 0.528 78 A N 1.166 124.116 122.820 0.216 0.000 3.248 78 A HA 0.355 4.675 4.320 -0.000 0.000 0.315 78 A C -1.950 175.692 177.584 0.097 0.000 0.974 78 A CA -1.075 51.055 52.037 0.154 0.000 0.939 78 A CB -0.218 18.871 19.000 0.149 0.000 1.061 78 A HN 0.063 nan 8.150 nan 0.000 0.481 79 P HA -0.176 nan 4.420 nan 0.000 0.221 79 P C 0.087 177.384 177.300 -0.003 0.000 1.145 79 P CA 1.168 64.274 63.100 0.011 0.000 0.795 79 P CB 0.053 31.745 31.700 -0.013 0.000 0.775 80 Q N -0.059 119.746 119.800 0.007 0.000 2.523 80 Q HA 0.737 5.077 4.340 -0.000 0.000 0.251 80 Q C -0.963 175.039 176.000 0.004 0.000 1.033 80 Q CA -0.912 54.843 55.803 -0.081 0.000 0.746 80 Q CB 1.659 30.270 28.738 -0.213 0.000 1.189 80 Q HN -0.080 nan 8.270 nan 0.000 0.508 81 A N 1.794 124.627 122.820 0.022 0.000 2.422 81 A HA 0.761 5.080 4.320 -0.000 0.000 0.302 81 A C -0.424 177.176 177.584 0.026 0.000 1.041 81 A CA -0.737 51.350 52.037 0.082 0.000 0.708 81 A CB 1.811 20.854 19.000 0.072 0.000 1.257 81 A HN 0.593 nan 8.150 nan 0.000 0.414 82 T N -0.191 114.386 114.554 0.038 0.000 2.770 82 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 82 T C -0.284 174.428 174.700 0.019 0.000 0.988 82 T CA -0.598 61.511 62.100 0.014 0.000 0.957 82 T CB 1.009 69.884 68.868 0.012 0.000 0.930 82 T HN 0.546 nan 8.240 nan 0.000 0.443 83 V N 3.822 123.742 119.914 0.010 0.000 2.644 83 V HA 0.466 4.585 4.120 -0.000 0.000 0.295 83 V C -0.046 176.062 176.094 0.024 0.000 1.053 83 V CA -0.917 61.391 62.300 0.013 0.000 0.987 83 V CB 1.266 33.091 31.823 0.004 0.000 1.006 83 V HN 0.927 nan 8.190 nan 0.000 0.472 84 N N 4.028 122.748 118.700 0.034 0.000 2.461 84 N HA 0.395 5.135 4.740 -0.000 0.000 0.284 84 N C -0.867 174.691 175.510 0.080 0.000 1.049 84 N CA -0.799 52.278 53.050 0.046 0.000 0.889 84 N CB 2.318 40.827 38.487 0.038 0.000 1.365 84 N HN 0.582 nan 8.380 nan 0.000 0.499 85 R N 1.751 122.320 120.500 0.115 0.000 2.577 85 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 85 R C -0.135 176.289 176.300 0.206 0.000 1.084 85 R CA -0.424 55.825 56.100 0.249 0.000 1.163 85 R CB 0.930 31.347 30.300 0.194 0.000 1.100 85 R HN 0.489 nan 8.270 nan 0.000 0.547 86 I N 0.623 121.381 120.570 0.312 0.000 2.649 86 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 86 I C 0.051 176.314 176.117 0.243 0.000 1.222 86 I CA -0.322 61.075 61.300 0.161 0.000 1.046 86 I CB 2.525 40.557 38.000 0.052 0.000 1.272 86 I HN 0.799 nan 8.210 nan 0.000 0.425 87 D N 4.016 124.499 120.400 0.139 0.000 2.479 87 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 87 D C 0.055 176.395 176.300 0.066 0.000 1.104 87 D CA 0.293 54.374 54.000 0.134 0.000 0.849 87 D CB 0.932 41.758 40.800 0.042 0.000 1.072 87 D HN 0.453 nan 8.370 nan 0.000 0.502 88 N N -0.394 118.332 118.700 0.043 0.000 3.321 88 N HA -0.022 4.718 4.740 -0.000 0.000 0.217 88 N C -0.997 174.587 175.510 0.124 0.000 1.405 88 N CA -0.304 52.786 53.050 0.068 0.000 0.799 88 N CB 0.297 38.840 38.487 0.094 0.000 1.619 88 N HN -0.126 nan 8.380 nan 0.000 0.648 89 Y N -0.355 119.968 120.300 0.038 0.000 4.548 89 Y HA -0.338 4.212 4.550 -0.000 0.000 0.212 89 Y C 0.330 176.248 175.900 0.029 0.000 1.049 89 Y CA 1.846 59.964 58.100 0.030 0.000 1.809 89 Y CB -0.772 37.702 38.460 0.022 0.000 1.601 89 Y HN 0.667 nan 8.280 nan 0.000 0.605 90 E N -2.751 117.521 120.200 0.121 0.000 2.416 90 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 90 E C -0.923 175.715 176.600 0.063 0.000 1.055 90 E CA -0.475 55.979 56.400 0.091 0.000 0.825 90 E CB 1.356 31.109 29.700 0.088 0.000 1.312 90 E HN -0.173 nan 8.360 nan 0.000 0.452 91 V N 1.724 121.671 119.914 0.054 0.000 2.703 91 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 91 V C 0.296 176.412 176.094 0.036 0.000 1.063 91 V CA 0.732 63.058 62.300 0.044 0.000 1.240 91 V CB 0.108 31.953 31.823 0.036 0.000 0.845 91 V HN 0.451 nan 8.190 nan 0.000 0.476 92 V N 5.373 125.307 119.914 0.034 0.000 2.562 92 V HA 0.747 4.867 4.120 -0.000 0.000 0.274 92 V C 0.331 176.423 176.094 -0.003 0.000 1.075 92 V CA 0.723 63.029 62.300 0.010 0.000 1.204 92 V CB 0.364 32.188 31.823 0.003 0.000 1.478 92 V HN 1.450 nan 8.190 nan 0.000 0.622 93 G N 2.680 111.484 108.800 0.007 0.000 3.101 93 G HA2 0.051 4.011 3.960 -0.000 0.000 0.672 93 G HA3 0.051 4.011 3.960 -0.000 0.000 0.672 93 G C -1.162 173.748 174.900 0.016 0.000 1.331 93 G CA -0.377 44.724 45.100 0.002 0.000 0.925 93 G HN 0.641 nan 8.290 nan 0.000 0.596 94 K N 1.043 121.449 120.400 0.010 0.000 2.426 94 K HA 0.785 5.105 4.320 -0.000 0.000 0.254 94 K C -0.350 176.253 176.600 0.004 0.000 0.936 94 K CA -0.657 55.638 56.287 0.012 0.000 0.801 94 K CB 1.472 33.979 32.500 0.011 0.000 1.139 94 K HN 0.623 nan 8.250 nan 0.000 0.424 95 S N 2.622 118.324 115.700 0.004 0.000 2.521 95 S HA 0.503 4.973 4.470 -0.000 0.000 0.295 95 S C -1.050 173.545 174.600 -0.008 0.000 1.098 95 S CA -0.918 57.280 58.200 -0.004 0.000 0.999 95 S CB 1.702 64.901 63.200 -0.002 0.000 1.034 95 S HN 0.617 nan 8.310 nan 0.000 0.483 96 R N 1.506 121.997 120.500 -0.014 0.000 2.598 96 R HA 0.647 4.987 4.340 -0.000 0.000 0.279 96 R C -2.937 173.351 176.300 -0.019 0.000 0.984 96 R CA -1.954 54.135 56.100 -0.020 0.000 0.999 96 R CB 0.168 30.452 30.300 -0.027 0.000 1.114 96 R HN 0.326 nan 8.270 nan 0.000 0.493 97 P HA 0.235 nan 4.420 nan 0.000 0.276 97 P C -1.239 176.049 177.300 -0.020 0.000 1.235 97 P CA -0.076 63.012 63.100 -0.020 0.000 0.772 97 P CB 1.310 32.999 31.700 -0.018 0.000 0.871 98 S N 2.536 118.226 115.700 -0.017 0.000 2.509 98 S HA 0.371 4.841 4.470 -0.000 0.000 0.297 98 S C -0.223 174.368 174.600 -0.014 0.000 1.118 98 S CA -0.800 57.390 58.200 -0.017 0.000 1.074 98 S CB 0.758 63.950 63.200 -0.013 0.000 1.038 98 S HN 0.311 nan 8.310 nan 0.000 0.498 99 L N 5.315 126.526 121.223 -0.020 0.000 2.559 99 L HA 0.232 4.571 4.340 -0.000 0.000 0.274 99 L C -1.640 175.229 176.870 -0.003 0.000 1.205 99 L CA -0.711 54.117 54.840 -0.020 0.000 0.907 99 L CB -0.083 41.954 42.059 -0.036 0.000 1.153 99 L HN 0.462 nan 8.230 nan 0.000 0.490 100 P HA 0.135 nan 4.420 nan 0.000 0.302 100 P C -0.121 177.195 177.300 0.027 0.000 1.307 100 P CA -0.320 62.794 63.100 0.023 0.000 0.754 100 P CB 0.795 32.519 31.700 0.040 0.000 1.298 101 E N -1.007 119.212 120.200 0.031 0.000 2.158 101 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 101 E C 0.797 177.426 176.600 0.047 0.000 0.982 101 E CA 0.947 57.365 56.400 0.031 0.000 0.823 101 E CB 0.278 29.992 29.700 0.024 0.000 0.766 101 E HN 0.236 nan 8.360 nan 0.000 0.468 102 R N -0.854 119.683 120.500 0.062 0.000 2.680 102 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 102 R C -1.502 174.866 176.300 0.114 0.000 1.026 102 R CA -0.631 55.522 56.100 0.087 0.000 0.889 102 R CB 1.313 31.655 30.300 0.069 0.000 1.241 102 R HN -0.051 nan 8.270 nan 0.000 0.463 103 I N 1.916 122.581 120.570 0.158 0.000 2.439 103 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 103 I C -0.688 175.554 176.117 0.207 0.000 1.021 103 I CA -0.547 60.860 61.300 0.179 0.000 1.091 103 I CB 1.843 39.946 38.000 0.171 0.000 1.242 103 I HN 0.382 nan 8.210 nan 0.000 0.439 104 D N 5.245 125.749 120.400 0.175 0.000 2.326 104 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 104 D C 0.365 176.754 176.300 0.149 0.000 1.023 104 D CA -0.169 53.926 54.000 0.158 0.000 0.966 104 D CB 1.645 42.516 40.800 0.118 0.000 1.156 104 D HN 0.610 nan 8.370 nan 0.000 0.494 105 N N -1.026 117.754 118.700 0.134 0.000 1.961 105 N HA -0.221 4.519 4.740 -0.000 0.000 0.215 105 N C 0.141 175.688 175.510 0.062 0.000 0.579 105 N CA 1.028 54.130 53.050 0.088 0.000 4.210 105 N CB -0.747 37.770 38.487 0.050 0.000 0.734 105 N HN 0.239 nan 8.380 nan 0.000 0.239 106 V N 2.950 122.885 119.914 0.035 0.000 2.432 106 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 106 V C 0.497 176.629 176.094 0.063 0.000 1.043 106 V CA 0.076 62.350 62.300 -0.043 0.000 0.925 106 V CB 0.594 32.296 31.823 -0.202 0.000 0.985 106 V HN 0.325 nan 8.190 nan 0.000 0.466 107 L N 4.350 125.607 121.223 0.056 0.000 5.239 107 L HA 0.021 4.361 4.340 -0.000 0.000 0.240 107 L C -1.333 175.621 176.870 0.140 0.000 1.067 107 L CA -0.605 54.261 54.840 0.045 0.000 0.780 107 L CB 0.062 42.084 42.059 -0.061 0.000 1.283 107 L HN 0.390 nan 8.230 nan 0.000 0.161 108 V N 0.643 120.624 119.914 0.112 0.000 2.841 108 V HA 0.349 4.469 4.120 -0.000 0.000 0.310 108 V C -0.331 175.940 176.094 0.295 0.000 1.090 108 V CA -0.657 61.776 62.300 0.222 0.000 0.930 108 V CB 2.115 34.011 31.823 0.121 0.000 1.014 108 V HN 0.870 nan 8.190 nan 0.000 0.425 109 C N 7.243 126.807 119.300 0.440 0.000 2.624 109 C HA 0.251 4.711 4.460 -0.000 0.000 0.397 109 C C -0.504 174.587 174.990 0.169 0.000 1.331 109 C CA -0.954 58.307 59.018 0.405 0.000 1.716 109 C CB 0.200 28.043 27.740 0.172 0.000 2.452 109 C HN 0.830 nan 8.230 nan 0.000 0.586 110 P HA -0.138 nan 4.420 nan 0.000 0.218 110 P C 0.174 177.410 177.300 -0.106 0.000 1.146 110 P CA 1.166 64.088 63.100 -0.297 0.000 0.820 110 P CB -0.172 31.053 31.700 -0.792 0.000 0.778 111 N N -0.341 118.360 118.700 0.003 0.000 2.406 111 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 111 N C 1.103 176.764 175.510 0.252 0.000 1.203 111 N CA 0.286 53.436 53.050 0.166 0.000 0.945 111 N CB 0.055 38.699 38.487 0.260 0.000 1.165 111 N HN -0.050 nan 8.380 nan 0.000 0.485 112 S N 2.861 118.680 115.700 0.199 0.000 2.423 112 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 112 S C 1.363 176.098 174.600 0.226 0.000 1.014 112 S CA 0.801 59.131 58.200 0.216 0.000 0.965 112 S CB -0.177 63.063 63.200 0.066 0.000 0.785 112 S HN 0.595 nan 8.310 nan 0.000 0.495 113 N N 0.523 119.307 118.700 0.140 0.000 2.398 113 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 113 N C 0.101 175.642 175.510 0.051 0.000 1.122 113 N CA -0.035 53.070 53.050 0.092 0.000 0.866 113 N CB -0.191 38.336 38.487 0.067 0.000 0.970 113 N HN 0.565 nan 8.380 nan 0.000 0.462 114 C N 0.180 119.486 119.300 0.011 0.000 2.637 114 C HA 0.162 4.622 4.460 -0.000 0.000 0.418 114 C C 2.167 177.045 174.990 -0.187 0.000 1.319 114 C CA -0.786 58.175 59.018 -0.095 0.000 1.949 114 C CB -1.020 26.621 27.740 -0.165 0.000 2.639 114 C HN 0.455 nan 8.230 nan 0.000 0.594 115 I N 4.859 125.339 120.570 -0.149 0.000 2.567 115 I HA -0.091 4.079 4.170 -0.000 0.000 0.257 115 I C 2.517 178.465 176.117 -0.281 0.000 1.184 115 I CA 2.153 63.351 61.300 -0.170 0.000 1.451 115 I CB -0.221 37.695 38.000 -0.139 0.000 1.089 115 I HN 0.913 nan 8.210 nan 0.000 0.441 116 S N -1.194 114.252 115.700 -0.424 0.000 2.488 116 S HA -0.261 4.209 4.470 -0.000 0.000 0.246 116 S C 1.841 176.312 174.600 -0.215 0.000 0.992 116 S CA 1.456 59.402 58.200 -0.423 0.000 0.963 116 S CB -1.191 61.792 63.200 -0.361 0.000 0.754 116 S HN 0.681 nan 8.310 nan 0.000 0.519 117 H N 0.934 119.956 119.070 -0.079 0.000 2.403 117 H HA 0.332 4.888 4.556 -0.000 0.000 0.298 117 H C 2.337 177.636 175.328 -0.049 0.000 1.059 117 H CA 0.811 56.831 56.048 -0.046 0.000 1.363 117 H CB -0.058 29.688 29.762 -0.027 0.000 1.410 117 H HN 0.591 nan 8.280 nan 0.000 0.528 118 A N 0.267 123.120 122.820 0.056 0.000 2.267 118 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 118 A C 0.428 178.000 177.584 -0.019 0.000 1.192 118 A CA 0.167 52.214 52.037 0.016 0.000 0.851 118 A CB 0.477 19.483 19.000 0.009 0.000 0.881 118 A HN 0.134 nan 8.150 nan 0.000 0.494 119 E N 0.284 120.453 120.200 -0.052 0.000 2.244 119 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 119 E C -2.589 173.969 176.600 -0.069 0.000 0.914 119 E CA -2.313 54.042 56.400 -0.074 0.000 0.794 119 E CB 1.051 30.674 29.700 -0.129 0.000 1.210 119 E HN 0.011 nan 8.360 nan 0.000 0.414 120 P HA 0.062 nan 4.420 nan 0.000 0.235 120 P C -0.286 176.992 177.300 -0.036 0.000 1.720 120 P CA 0.257 63.337 63.100 -0.033 0.000 1.003 120 P CB -0.002 31.685 31.700 -0.021 0.000 1.968 121 V N 0.796 120.675 119.914 -0.058 0.000 2.914 121 V HA 0.355 4.475 4.120 -0.000 0.000 0.314 121 V C -0.202 175.892 176.094 0.000 0.000 1.084 121 V CA -0.595 61.675 62.300 -0.051 0.000 0.963 121 V CB 2.637 34.325 31.823 -0.225 0.000 1.025 121 V HN 0.165 nan 8.190 nan 0.000 0.432 122 S N 3.199 118.936 115.700 0.062 0.000 2.457 122 S HA 0.418 4.888 4.470 -0.000 0.000 0.289 122 S C 0.035 174.722 174.600 0.145 0.000 1.163 122 S CA -0.456 57.795 58.200 0.085 0.000 1.078 122 S CB 1.217 64.467 63.200 0.083 0.000 0.987 122 S HN 1.018 nan 8.310 nan 0.000 0.482 123 S N 2.504 118.291 115.700 0.145 0.000 2.576 123 S HA 0.504 4.974 4.470 -0.000 0.000 0.272 123 S C 0.101 174.810 174.600 0.181 0.000 1.352 123 S CA -0.606 57.708 58.200 0.190 0.000 1.021 123 S CB 0.885 64.244 63.200 0.264 0.000 0.887 123 S HN 0.600 nan 8.310 nan 0.000 0.542 124 S N 0.681 116.433 115.700 0.087 0.000 2.543 124 S HA 0.696 5.166 4.470 -0.000 0.000 0.271 124 S C -1.903 172.668 174.600 -0.049 0.000 1.148 124 S CA -0.759 57.487 58.200 0.076 0.000 0.914 124 S CB 0.334 63.528 63.200 -0.010 0.000 1.096 124 S HN 0.581 nan 8.310 nan 0.000 0.471 125 F N 2.017 122.000 119.950 0.056 0.000 2.578 125 F HA 0.732 5.259 4.527 -0.000 0.000 0.311 125 F C 0.328 176.153 175.800 0.041 0.000 1.094 125 F CA -0.629 57.406 58.000 0.060 0.000 0.923 125 F CB 2.084 41.139 39.000 0.093 0.000 1.230 125 F HN 0.708 nan 8.300 nan 0.000 0.450 126 A N 2.502 125.435 122.820 0.188 0.000 2.301 126 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 126 A C -0.898 176.765 177.584 0.132 0.000 1.185 126 A CA -0.542 51.561 52.037 0.111 0.000 0.830 126 A CB 0.567 19.598 19.000 0.052 0.000 1.112 126 A HN 0.540 nan 8.150 nan 0.000 0.508 127 V N 3.156 123.126 119.914 0.093 0.000 2.439 127 V HA 0.647 4.767 4.120 -0.000 0.000 0.282 127 V C 0.363 176.484 176.094 0.045 0.000 1.039 127 V CA -0.336 62.007 62.300 0.072 0.000 0.913 127 V CB 1.214 33.070 31.823 0.055 0.000 0.983 127 V HN 0.941 nan 8.190 nan 0.000 0.460 128 R N 3.910 124.433 120.500 0.038 0.000 2.542 128 R HA 0.317 4.657 4.340 -0.000 0.000 0.284 128 R C -0.814 175.496 176.300 0.016 0.000 1.167 128 R CA -0.708 55.407 56.100 0.024 0.000 1.000 128 R CB 1.064 31.380 30.300 0.027 0.000 1.229 128 R HN 0.693 nan 8.270 nan 0.000 0.416 129 K N 3.806 124.205 120.400 -0.001 0.000 2.262 129 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 129 K C -0.499 176.101 176.600 0.001 0.000 1.090 129 K CA -0.427 55.853 56.287 -0.012 0.000 0.918 129 K CB 0.509 32.993 32.500 -0.028 0.000 1.139 129 K HN 0.297 nan 8.250 nan 0.000 0.462 130 R N 3.826 124.334 120.500 0.014 0.000 2.391 130 R HA 0.231 4.571 4.340 -0.000 0.000 0.310 130 R C -0.819 175.489 176.300 0.014 0.000 1.174 130 R CA -0.370 55.739 56.100 0.014 0.000 1.118 130 R CB 0.061 30.374 30.300 0.021 0.000 1.134 130 R HN 0.691 nan 8.270 nan 0.000 0.524 131 A N 4.003 126.826 122.820 0.004 0.000 2.520 131 A HA -0.069 4.251 4.320 -0.000 0.000 0.279 131 A C 0.566 178.156 177.584 0.009 0.000 1.031 131 A CA 1.571 53.609 52.037 0.001 0.000 0.943 131 A CB -0.718 18.281 19.000 -0.002 0.000 0.899 131 A HN 1.117 nan 8.150 nan 0.000 0.508 132 N N -0.440 118.267 118.700 0.012 0.000 2.461 132 N HA -0.130 4.610 4.740 -0.000 0.000 0.261 132 N C -0.447 175.086 175.510 0.039 0.000 1.627 132 N CA 0.561 53.625 53.050 0.024 0.000 3.223 132 N CB -0.407 38.097 38.487 0.029 0.000 1.548 132 N HN 0.774 nan 8.380 nan 0.000 1.141 133 D N 1.012 121.448 120.400 0.059 0.000 2.621 133 D HA 0.503 5.143 4.640 -0.000 0.000 0.255 133 D C -0.679 175.653 176.300 0.054 0.000 1.122 133 D CA -0.319 53.753 54.000 0.120 0.000 1.096 133 D CB 1.187 42.095 40.800 0.180 0.000 1.282 133 D HN 0.299 nan 8.370 nan 0.000 0.619 134 I N 0.166 120.804 120.570 0.114 0.000 2.439 134 I HA 0.519 4.689 4.170 -0.000 0.000 0.285 134 I C -0.353 175.891 176.117 0.212 0.000 1.021 134 I CA -0.893 60.435 61.300 0.048 0.000 1.091 134 I CB 1.725 39.599 38.000 -0.211 0.000 1.242 134 I HN 0.551 nan 8.210 nan 0.000 0.439 135 A N 7.740 130.633 122.820 0.122 0.000 2.304 135 A HA 0.872 5.192 4.320 -0.000 0.000 0.301 135 A C -0.745 176.916 177.584 0.128 0.000 1.132 135 A CA -0.374 51.737 52.037 0.122 0.000 0.819 135 A CB 0.670 19.714 19.000 0.074 0.000 1.094 135 A HN 0.701 nan 8.150 nan 0.000 0.492 136 L N 1.771 123.099 121.223 0.176 0.000 2.376 136 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 136 L C -0.172 176.939 176.870 0.402 0.000 0.987 136 L CA -0.553 54.441 54.840 0.257 0.000 0.828 136 L CB 1.905 44.053 42.059 0.150 0.000 1.249 136 L HN 0.822 nan 8.230 nan 0.000 0.409 137 K N 2.760 123.353 120.400 0.322 0.000 2.213 137 K HA 0.385 4.705 4.320 -0.000 0.000 0.270 137 K C -0.547 176.125 176.600 0.120 0.000 1.002 137 K CA -0.421 55.985 56.287 0.198 0.000 0.868 137 K CB 1.532 34.066 32.500 0.055 0.000 1.093 137 K HN 0.636 nan 8.250 nan 0.000 0.454 138 C N 4.996 124.269 119.300 -0.046 0.000 2.653 138 C HA 0.112 4.572 4.460 -0.000 0.000 0.421 138 C C 1.765 176.567 174.990 -0.314 0.000 1.334 138 C CA -0.123 58.587 59.018 -0.512 0.000 1.885 138 C CB -0.160 27.405 27.740 -0.292 0.000 2.645 138 C HN 1.166 nan 8.230 nan 0.000 0.601 139 K N 2.712 122.859 120.400 -0.422 0.000 2.097 139 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 139 K C 0.928 177.231 176.600 -0.495 0.000 1.049 139 K CA 2.128 58.145 56.287 -0.450 0.000 0.933 139 K CB -0.138 31.992 32.500 -0.617 0.000 0.717 139 K HN 0.883 nan 8.250 nan 0.000 0.442 140 Y N -0.195 120.007 120.300 -0.163 0.000 2.205 140 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 140 Y C 2.667 178.514 175.900 -0.089 0.000 1.119 140 Y CA 0.927 58.958 58.100 -0.115 0.000 1.117 140 Y CB -0.543 37.841 38.460 -0.127 0.000 1.037 140 Y HN 0.337 nan 8.280 nan 0.000 0.510 141 C N -0.343 119.000 119.300 0.071 0.000 2.539 141 C HA 0.190 4.649 4.460 -0.000 0.000 0.268 141 C C 0.937 175.929 174.990 0.003 0.000 1.395 141 C CA -0.009 59.036 59.018 0.045 0.000 1.757 141 C CB -1.201 26.583 27.740 0.074 0.000 1.851 141 C HN 0.662 nan 8.230 nan 0.000 0.545 142 E N -0.308 119.869 120.200 -0.038 0.000 2.883 142 E HA -0.243 4.107 4.350 -0.000 0.000 0.271 142 E C -0.175 176.383 176.600 -0.071 0.000 1.049 142 E CA 0.733 57.097 56.400 -0.061 0.000 0.817 142 E CB -1.133 28.534 29.700 -0.055 0.000 1.407 142 E HN 0.758 nan 8.360 nan 0.000 0.434 143 K N 0.882 121.242 120.400 -0.066 0.000 2.118 143 K HA 0.317 4.637 4.320 -0.000 0.000 0.267 143 K C -0.225 176.129 176.600 -0.410 0.000 0.991 143 K CA -0.244 55.904 56.287 -0.232 0.000 0.916 143 K CB 1.104 33.491 32.500 -0.188 0.000 1.041 143 K HN 0.073 nan 8.250 nan 0.000 0.455 144 E N 2.904 122.756 120.200 -0.579 0.000 2.133 144 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 144 E C -1.321 174.918 176.600 -0.602 0.000 0.930 144 E CA -0.536 55.616 56.400 -0.413 0.000 0.770 144 E CB 0.580 30.165 29.700 -0.192 0.000 1.104 144 E HN 0.289 nan 8.360 nan 0.000 0.403 145 F N 1.216 121.225 119.950 0.098 0.000 2.603 145 F HA 0.289 4.816 4.527 -0.000 0.000 0.317 145 F C 0.433 176.244 175.800 0.020 0.000 1.066 145 F CA -1.087 56.946 58.000 0.055 0.000 0.941 145 F CB 1.785 40.820 39.000 0.059 0.000 1.291 145 F HN 0.263 nan 8.300 nan 0.000 0.472 146 S N 1.211 117.017 115.700 0.176 0.000 2.549 146 S HA 0.003 4.473 4.470 -0.000 0.000 0.286 146 S C 1.418 175.964 174.600 -0.090 0.000 1.314 146 S CA -0.402 57.812 58.200 0.024 0.000 1.062 146 S CB 0.184 63.355 63.200 -0.048 0.000 0.865 146 S HN 0.803 nan 8.310 nan 0.000 0.498 147 H N 4.254 123.330 119.070 0.010 0.000 2.489 147 H HA -0.059 4.497 4.556 -0.000 0.000 0.293 147 H C 1.289 176.580 175.328 -0.062 0.000 1.066 147 H CA 1.491 57.512 56.048 -0.045 0.000 1.305 147 H CB -0.593 29.126 29.762 -0.071 0.000 1.386 147 H HN 0.581 nan 8.280 nan 0.000 0.551 148 N N 1.005 119.212 118.700 -0.821 0.000 2.188 148 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 148 N C 2.182 177.569 175.510 -0.206 0.000 1.018 148 N CA 1.205 54.011 53.050 -0.407 0.000 0.858 148 N CB -0.255 38.035 38.487 -0.328 0.000 0.989 148 N HN 0.230 nan 8.380 nan 0.000 0.426 149 V N 0.721 120.540 119.914 -0.158 0.000 2.490 149 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 149 V C 2.298 178.303 176.094 -0.148 0.000 1.061 149 V CA 1.046 63.282 62.300 -0.106 0.000 1.064 149 V CB -0.309 31.492 31.823 -0.036 0.000 0.670 149 V HN 0.067 nan 8.190 nan 0.000 0.461 150 V N -0.513 119.302 119.914 -0.166 0.000 2.407 150 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 150 V C 2.119 178.124 176.094 -0.148 0.000 1.041 150 V CA 1.346 63.520 62.300 -0.211 0.000 1.040 150 V CB -0.468 31.172 31.823 -0.304 0.000 0.671 150 V HN 0.427 nan 8.190 nan 0.000 0.455 151 L N 0.029 121.182 121.223 -0.117 0.000 2.551 151 L HA -0.006 4.334 4.340 -0.000 0.000 0.228 151 L C 2.389 179.242 176.870 -0.028 0.000 1.153 151 L CA 0.812 55.622 54.840 -0.050 0.000 0.851 151 L CB -0.606 41.428 42.059 -0.041 0.000 0.959 151 L HN 0.362 nan 8.230 nan 0.000 0.451 152 A N -0.209 122.578 122.820 -0.055 0.000 1.864 152 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 152 A C 0.697 178.253 177.584 -0.045 0.000 1.266 152 A CA 1.123 53.137 52.037 -0.040 0.000 0.612 152 A CB -0.029 18.942 19.000 -0.049 0.000 0.940 152 A HN 0.485 nan 8.150 nan 0.000 0.463 153 N N 0.000 118.657 118.700 -0.072 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 153 N CB 0.000 38.454 38.487 -0.054 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667