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 2ebj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILVTGFEPF GSLEHNPSQA LLDLLPSEVD GKPLRKAVLP VDAEALGEAL DATA SEQUENCE EDLHREGPKA VLHLGLAEDR PVLTLERLAV NLLDFPRPDN RGRVLEDLPI DATA SEQUENCE VPGGPLALPA RFPVKPVLAR WREAGIPGRP SLSAGSYLCN QAFYLSLYRL DATA SEQUENCE PEEVPVGFLH LPPDETLALK RPRPYVPLEV QARAVRLALE HL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.873 125.445 120.570 0.003 0.000 2.378 2 I HA 0.374 4.544 4.170 0.001 0.000 0.291 2 I C -0.486 175.625 176.117 -0.009 0.000 0.992 2 I CA -1.000 60.301 61.300 0.002 0.000 1.154 2 I CB 1.872 39.879 38.000 0.012 0.000 1.315 2 I HN 0.628 nan 8.210 nan 0.000 0.448 3 L N 8.691 129.901 121.223 -0.022 0.000 2.290 3 L HA 0.495 4.836 4.340 0.001 0.000 0.284 3 L C -0.692 176.129 176.870 -0.082 0.000 1.078 3 L CA 0.068 54.885 54.840 -0.038 0.000 0.815 3 L CB 1.094 43.138 42.059 -0.025 0.000 1.162 3 L HN 0.328 nan 8.230 nan 0.000 0.435 4 V N 4.193 124.064 119.914 -0.071 0.000 2.483 4 V HA 0.646 4.766 4.120 0.001 0.000 0.297 4 V C 0.008 176.050 176.094 -0.087 0.000 1.027 4 V CA -0.252 61.992 62.300 -0.093 0.000 0.855 4 V CB 1.796 33.584 31.823 -0.059 0.000 0.995 4 V HN 0.918 nan 8.190 nan 0.000 0.424 5 T N 1.401 115.894 114.554 -0.102 0.000 2.924 5 T HA 0.931 5.281 4.350 0.001 0.000 0.291 5 T C -0.008 174.594 174.700 -0.163 0.000 1.045 5 T CA -0.283 61.754 62.100 -0.105 0.000 1.015 5 T CB 2.262 71.106 68.868 -0.039 0.000 1.103 5 T HN 0.969 nan 8.240 nan 0.000 0.496 6 G N -0.116 108.564 108.800 -0.200 0.000 3.015 6 G HA2 0.737 4.697 3.960 0.001 0.000 0.281 6 G HA3 0.737 4.697 3.960 0.001 0.000 0.281 6 G C -1.908 172.826 174.900 -0.276 0.000 1.386 6 G CA -1.039 43.971 45.100 -0.150 0.000 0.959 6 G HN 0.623 nan 8.290 nan 0.000 0.522 7 F N 0.022 119.967 119.950 -0.009 0.000 2.577 7 F HA 0.397 4.925 4.527 0.001 0.000 0.318 7 F C 0.668 176.490 175.800 0.038 0.000 1.065 7 F CA -0.751 57.250 58.000 0.001 0.000 0.929 7 F CB 2.265 41.254 39.000 -0.017 0.000 1.237 7 F HN 0.674 nan 8.300 nan 0.000 0.468 8 E N 1.831 122.188 120.200 0.263 0.000 2.391 8 E HA 0.343 4.693 4.350 0.001 0.000 0.255 8 E C -2.721 174.046 176.600 0.277 0.000 1.187 8 E CA -1.879 54.634 56.400 0.188 0.000 0.941 8 E CB -0.150 29.636 29.700 0.144 0.000 1.010 8 E HN 0.141 nan 8.360 nan 0.000 0.458 9 P HA 0.068 nan 4.420 nan 0.000 0.269 9 P C -1.087 176.394 177.300 0.300 0.000 1.215 9 P CA 0.130 63.340 63.100 0.185 0.000 0.780 9 P CB 0.197 31.938 31.700 0.067 0.000 0.898 10 F N -1.504 118.474 119.950 0.048 0.000 2.685 10 F HA 0.789 5.316 4.527 0.001 0.000 0.315 10 F C 0.656 176.479 175.800 0.038 0.000 1.126 10 F CA -0.482 57.549 58.000 0.051 0.000 0.950 10 F CB 0.293 39.335 39.000 0.070 0.000 1.360 10 F HN 0.702 nan 8.300 nan 0.000 0.469 11 G N 0.553 109.408 108.800 0.091 0.000 2.566 11 G HA2 0.028 3.989 3.960 0.001 0.000 0.280 11 G HA3 0.028 3.989 3.960 0.001 0.000 0.280 11 G C 0.743 175.596 174.900 -0.078 0.000 1.225 11 G CA 0.867 45.945 45.100 -0.036 0.000 0.966 11 G HN 1.987 nan 8.290 nan 0.000 0.560 12 S N -0.417 115.213 115.700 -0.116 0.000 2.710 12 S HA 0.607 5.077 4.470 0.001 0.000 0.224 12 S C 0.841 175.379 174.600 -0.103 0.000 0.948 12 S CA 0.435 58.586 58.200 -0.083 0.000 0.949 12 S CB -0.189 62.971 63.200 -0.067 0.000 0.778 12 S HN 0.610 nan 8.310 nan 0.000 0.498 13 L N 1.237 122.360 121.223 -0.166 0.000 2.357 13 L HA 0.410 4.750 4.340 0.001 0.000 0.273 13 L C 0.650 177.484 176.870 -0.059 0.000 1.080 13 L CA 0.144 54.897 54.840 -0.144 0.000 0.803 13 L CB 0.960 42.852 42.059 -0.278 0.000 1.174 13 L HN 0.357 nan 8.230 nan 0.000 0.443 14 E N 0.146 120.345 120.200 -0.002 0.000 2.511 14 E HA 0.075 4.426 4.350 0.001 0.000 0.209 14 E C -0.481 176.178 176.600 0.099 0.000 0.986 14 E CA -0.011 56.411 56.400 0.037 0.000 0.974 14 E CB 0.746 30.465 29.700 0.032 0.000 1.030 14 E HN 0.585 nan 8.360 nan 0.000 0.490 15 H N 0.662 119.717 119.070 -0.025 0.000 2.771 15 H HA 0.375 4.931 4.556 0.001 0.000 0.361 15 H C -1.443 173.892 175.328 0.013 0.000 1.108 15 H CA -0.872 55.176 56.048 -0.000 0.000 1.201 15 H CB 1.189 30.945 29.762 -0.009 0.000 1.681 15 H HN -0.157 nan 8.280 nan 0.000 0.534 16 N N 5.211 123.632 118.700 -0.465 0.000 2.491 16 N HA 0.225 4.965 4.740 0.001 0.000 0.274 16 N C -2.287 172.978 175.510 -0.408 0.000 1.023 16 N CA -2.260 50.652 53.050 -0.230 0.000 0.902 16 N CB 2.338 40.855 38.487 0.049 0.000 1.267 16 N HN 0.437 nan 8.380 nan 0.000 0.503 17 P HA -0.157 nan 4.420 nan 0.000 0.217 17 P C 1.285 178.569 177.300 -0.026 0.000 1.148 17 P CA 1.444 64.508 63.100 -0.060 0.000 0.828 17 P CB 0.295 32.052 31.700 0.096 0.000 0.783 18 S N -1.090 114.622 115.700 0.020 0.000 2.423 18 S HA -0.220 4.250 4.470 0.001 0.000 0.231 18 S C 2.142 176.738 174.600 -0.007 0.000 1.014 18 S CA 1.038 59.255 58.200 0.029 0.000 0.965 18 S CB -0.988 62.272 63.200 0.100 0.000 0.785 18 S HN 0.237 nan 8.310 nan 0.000 0.495 19 Q N 1.148 120.933 119.800 -0.025 0.000 2.089 19 Q HA 0.178 4.519 4.340 0.001 0.000 0.195 19 Q C 2.293 178.272 176.000 -0.036 0.000 0.963 19 Q CA 0.879 56.662 55.803 -0.032 0.000 0.834 19 Q CB -0.543 28.179 28.738 -0.027 0.000 0.906 19 Q HN 0.624 nan 8.270 nan 0.000 0.452 20 A N 1.515 124.296 122.820 -0.065 0.000 1.908 20 A HA -0.191 4.130 4.320 0.001 0.000 0.218 20 A C 2.081 179.682 177.584 0.028 0.000 1.181 20 A CA 1.337 53.380 52.037 0.010 0.000 0.627 20 A CB -0.970 18.091 19.000 0.102 0.000 0.818 20 A HN 0.558 nan 8.150 nan 0.000 0.445 21 L N -0.895 120.337 121.223 0.016 0.000 2.081 21 L HA -0.205 4.135 4.340 0.001 0.000 0.212 21 L C 2.190 179.062 176.870 0.004 0.000 1.080 21 L CA 1.262 56.111 54.840 0.014 0.000 0.754 21 L CB -0.261 41.800 42.059 0.004 0.000 0.893 21 L HN 0.304 nan 8.230 nan 0.000 0.433 22 L N -0.030 121.189 121.223 -0.007 0.000 2.081 22 L HA -0.290 4.051 4.340 0.001 0.000 0.212 22 L C 2.086 178.956 176.870 -0.001 0.000 1.080 22 L CA 1.710 56.544 54.840 -0.010 0.000 0.754 22 L CB -1.107 40.940 42.059 -0.021 0.000 0.893 22 L HN 0.346 nan 8.230 nan 0.000 0.433 23 D N -0.922 119.482 120.400 0.007 0.000 2.350 23 D HA -0.087 4.554 4.640 0.001 0.000 0.216 23 D C 2.085 178.393 176.300 0.013 0.000 0.968 23 D CA 0.774 54.781 54.000 0.012 0.000 0.894 23 D CB 0.122 40.934 40.800 0.019 0.000 0.909 23 D HN 0.344 nan 8.370 nan 0.000 0.520 24 L N 0.008 121.239 121.223 0.014 0.000 2.607 24 L HA 0.180 4.520 4.340 0.001 0.000 0.228 24 L C 0.748 177.625 176.870 0.011 0.000 1.123 24 L CA -0.038 54.810 54.840 0.013 0.000 0.890 24 L CB 0.270 42.339 42.059 0.016 0.000 1.103 24 L HN -0.142 nan 8.230 nan 0.000 0.468 25 L N 1.422 122.650 121.223 0.009 0.000 2.375 25 L HA 0.323 4.663 4.340 0.001 0.000 0.271 25 L C -1.754 175.122 176.870 0.010 0.000 1.107 25 L CA -1.775 53.071 54.840 0.010 0.000 0.806 25 L CB 0.650 42.713 42.059 0.007 0.000 1.146 25 L HN -0.142 nan 8.230 nan 0.000 0.447 26 P HA 0.134 nan 4.420 nan 0.000 0.275 26 P C 0.007 177.312 177.300 0.009 0.000 1.266 26 P CA -0.453 62.653 63.100 0.011 0.000 0.793 26 P CB 0.870 32.578 31.700 0.014 0.000 1.074 27 S N -1.231 114.473 115.700 0.007 0.000 2.428 27 S HA -0.062 4.408 4.470 0.001 0.000 0.230 27 S C 0.792 175.395 174.600 0.006 0.000 1.014 27 S CA 0.801 59.004 58.200 0.005 0.000 0.957 27 S CB -0.316 62.887 63.200 0.005 0.000 0.784 27 S HN 0.677 nan 8.310 nan 0.000 0.499 28 E N -0.741 119.464 120.200 0.008 0.000 2.412 28 E HA 0.606 4.956 4.350 0.001 0.000 0.279 28 E C -1.835 174.773 176.600 0.013 0.000 0.984 28 E CA -0.994 55.412 56.400 0.009 0.000 0.788 28 E CB 1.746 31.450 29.700 0.006 0.000 1.277 28 E HN -0.130 nan 8.360 nan 0.000 0.455 29 V N 2.000 121.923 119.914 0.015 0.000 2.447 29 V HA 0.242 4.362 4.120 0.001 0.000 0.292 29 V C -0.458 175.644 176.094 0.013 0.000 1.021 29 V CA -0.585 61.727 62.300 0.020 0.000 0.850 29 V CB 1.080 32.923 31.823 0.034 0.000 1.005 29 V HN 0.935 nan 8.190 nan 0.000 0.426 30 D N 4.264 124.669 120.400 0.008 0.000 2.800 30 D HA -0.190 4.450 4.640 0.001 0.000 0.232 30 D C 1.305 177.602 176.300 -0.004 0.000 1.137 30 D CA 1.676 55.675 54.000 -0.002 0.000 0.718 30 D CB -0.856 39.938 40.800 -0.009 0.000 1.084 30 D HN 1.412 nan 8.370 nan 0.000 0.432 31 G N -0.253 108.547 108.800 -0.000 0.000 2.205 31 G HA2 -0.357 3.604 3.960 0.001 0.000 0.261 31 G HA3 -0.357 3.604 3.960 0.001 0.000 0.261 31 G C 0.312 175.212 174.900 -0.001 0.000 0.980 31 G CA 0.681 45.780 45.100 -0.002 0.000 0.632 31 G HN 0.431 nan 8.290 nan 0.000 0.533 32 K N 1.748 122.148 120.400 0.001 0.000 2.262 32 K HA 0.427 4.747 4.320 0.001 0.000 0.282 32 K C -2.572 174.031 176.600 0.005 0.000 1.066 32 K CA -1.848 54.441 56.287 0.003 0.000 0.901 32 K CB 1.392 33.895 32.500 0.004 0.000 1.089 32 K HN 0.073 nan 8.250 nan 0.000 0.476 33 P HA -0.010 nan 4.420 nan 0.000 0.267 33 P C -0.996 176.307 177.300 0.004 0.000 1.205 33 P CA -0.283 62.819 63.100 0.003 0.000 0.765 33 P CB 0.463 32.164 31.700 0.002 0.000 0.828 34 L N 4.228 125.453 121.223 0.003 0.000 2.272 34 L HA 0.427 4.768 4.340 0.001 0.000 0.289 34 L C 0.613 177.481 176.870 -0.003 0.000 1.032 34 L CA -0.270 54.571 54.840 0.001 0.000 0.810 34 L CB 0.838 42.898 42.059 0.002 0.000 1.205 34 L HN 0.226 nan 8.230 nan 0.000 0.422 35 R N 3.879 124.375 120.500 -0.006 0.000 2.215 35 R HA 0.427 4.767 4.340 0.001 0.000 0.337 35 R C -0.935 175.355 176.300 -0.016 0.000 1.010 35 R CA -0.372 55.723 56.100 -0.007 0.000 0.871 35 R CB 0.231 30.530 30.300 -0.002 0.000 1.134 35 R HN 0.446 nan 8.270 nan 0.000 0.477 36 K N 2.713 123.102 120.400 -0.018 0.000 2.130 36 K HA 0.777 5.098 4.320 0.001 0.000 0.268 36 K C -0.893 175.687 176.600 -0.032 0.000 0.983 36 K CA -0.696 55.574 56.287 -0.027 0.000 0.893 36 K CB 1.950 34.437 32.500 -0.023 0.000 1.066 36 K HN 0.687 nan 8.250 nan 0.000 0.450 37 A N 1.605 124.396 122.820 -0.049 0.000 2.574 37 A HA 0.510 4.830 4.320 0.001 0.000 0.297 37 A C -1.388 176.139 177.584 -0.096 0.000 1.062 37 A CA -0.744 51.257 52.037 -0.060 0.000 0.686 37 A CB 1.487 20.454 19.000 -0.054 0.000 1.285 37 A HN 0.370 nan 8.150 nan 0.000 0.403 38 V N 2.886 122.743 119.914 -0.094 0.000 2.347 38 V HA 0.380 4.500 4.120 0.001 0.000 0.280 38 V C -0.123 175.875 176.094 -0.161 0.000 1.021 38 V CA -0.261 61.965 62.300 -0.122 0.000 0.847 38 V CB 0.985 32.775 31.823 -0.056 0.000 0.990 38 V HN 0.725 nan 8.190 nan 0.000 0.444 39 L N 7.806 128.832 121.223 -0.328 0.000 2.350 39 L HA 0.478 4.818 4.340 0.001 0.000 0.275 39 L C -2.012 174.797 176.870 -0.103 0.000 1.099 39 L CA -1.683 52.953 54.840 -0.341 0.000 0.808 39 L CB 1.472 43.078 42.059 -0.755 0.000 1.149 39 L HN 0.400 nan 8.230 nan 0.000 0.442 40 P HA 0.049 nan 4.420 nan 0.000 0.278 40 P C -0.444 176.972 177.300 0.194 0.000 1.238 40 P CA -0.306 62.852 63.100 0.098 0.000 0.794 40 P CB 1.497 33.225 31.700 0.046 0.000 0.955 41 V N 3.003 123.000 119.914 0.140 0.000 2.096 41 V HA 0.136 4.256 4.120 0.001 0.000 0.259 41 V C 0.251 176.303 176.094 -0.070 0.000 1.420 41 V CA 0.499 62.779 62.300 -0.035 0.000 1.336 41 V CB -1.328 30.459 31.823 -0.060 0.000 1.394 41 V HN 0.722 nan 8.190 nan 0.000 0.494 42 D N 1.762 122.135 120.400 -0.045 0.000 2.613 42 D HA 0.484 5.125 4.640 0.001 0.000 0.230 42 D C 0.667 176.971 176.300 0.006 0.000 1.365 42 D CA 0.075 54.069 54.000 -0.010 0.000 0.976 42 D CB 1.646 42.462 40.800 0.026 0.000 1.415 42 D HN 0.161 nan 8.370 nan 0.000 0.589 43 A N 3.245 126.089 122.820 0.041 0.000 1.917 43 A HA -0.103 4.217 4.320 0.001 0.000 0.219 43 A C 2.181 179.792 177.584 0.045 0.000 1.182 43 A CA 2.526 54.614 52.037 0.084 0.000 0.633 43 A CB -1.306 17.833 19.000 0.232 0.000 0.819 43 A HN 0.751 nan 8.150 nan 0.000 0.448 44 E N -0.689 119.532 120.200 0.035 0.000 2.077 44 E HA 0.049 4.400 4.350 0.001 0.000 0.193 44 E C 2.084 178.692 176.600 0.013 0.000 0.989 44 E CA 2.008 58.418 56.400 0.016 0.000 0.800 44 E CB -0.913 28.795 29.700 0.014 0.000 0.746 44 E HN 1.106 nan 8.360 nan 0.000 0.452 45 A N -0.666 122.164 122.820 0.016 0.000 2.195 45 A HA 0.430 4.751 4.320 0.001 0.000 0.210 45 A C 2.179 179.766 177.584 0.005 0.000 1.165 45 A CA 0.850 52.893 52.037 0.010 0.000 0.806 45 A CB -0.101 18.905 19.000 0.011 0.000 0.847 45 A HN 0.447 nan 8.150 nan 0.000 0.482 46 L N 0.490 121.720 121.223 0.012 0.000 2.042 46 L HA -0.075 4.266 4.340 0.001 0.000 0.210 46 L C 2.300 179.165 176.870 -0.010 0.000 1.076 46 L CA 2.317 57.162 54.840 0.008 0.000 0.749 46 L CB -1.005 41.075 42.059 0.035 0.000 0.893 46 L HN 0.306 nan 8.230 nan 0.000 0.432 47 G N -1.129 107.673 108.800 0.003 0.000 2.491 47 G HA2 -0.379 3.582 3.960 0.001 0.000 0.218 47 G HA3 -0.379 3.582 3.960 0.001 0.000 0.218 47 G C 1.528 176.418 174.900 -0.017 0.000 1.180 47 G CA 0.935 46.038 45.100 0.004 0.000 0.774 47 G HN 0.562 nan 8.290 nan 0.000 0.562 48 E N 0.353 120.545 120.200 -0.014 0.000 2.106 48 E HA 0.029 4.379 4.350 0.001 0.000 0.192 48 E C 2.815 179.391 176.600 -0.041 0.000 0.984 48 E CA 0.842 57.231 56.400 -0.018 0.000 0.806 48 E CB -0.238 29.458 29.700 -0.007 0.000 0.750 48 E HN 0.343 nan 8.360 nan 0.000 0.458 49 A N 1.031 123.823 122.820 -0.047 0.000 1.908 49 A HA -0.171 4.150 4.320 0.001 0.000 0.218 49 A C 2.163 179.679 177.584 -0.113 0.000 1.181 49 A CA 1.183 53.182 52.037 -0.064 0.000 0.627 49 A CB -0.601 18.364 19.000 -0.059 0.000 0.818 49 A HN 0.315 nan 8.150 nan 0.000 0.445 50 L N -0.526 120.598 121.223 -0.165 0.000 2.109 50 L HA -0.163 4.178 4.340 0.001 0.000 0.207 50 L C 2.669 179.229 176.870 -0.517 0.000 1.086 50 L CA 1.494 56.115 54.840 -0.365 0.000 0.760 50 L CB -0.592 41.238 42.059 -0.381 0.000 0.910 50 L HN 0.660 nan 8.230 nan 0.000 0.437 51 E N -0.212 119.844 120.200 -0.240 0.000 2.077 51 E HA -0.244 4.107 4.350 0.001 0.000 0.193 51 E C 1.513 178.094 176.600 -0.031 0.000 0.989 51 E CA 1.561 57.911 56.400 -0.083 0.000 0.800 51 E CB -0.445 29.258 29.700 0.006 0.000 0.746 51 E HN 0.283 nan 8.360 nan 0.000 0.452 52 D N 0.533 120.906 120.400 -0.046 0.000 2.117 52 D HA -0.103 4.537 4.640 0.001 0.000 0.197 52 D C 2.037 178.335 176.300 -0.003 0.000 0.987 52 D CA 1.052 55.043 54.000 -0.014 0.000 0.829 52 D CB -0.157 40.631 40.800 -0.020 0.000 0.961 52 D HN 0.242 nan 8.370 nan 0.000 0.460 53 L N -0.226 120.975 121.223 -0.036 0.000 2.072 53 L HA -0.111 4.230 4.340 0.001 0.000 0.205 53 L C 2.323 179.260 176.870 0.111 0.000 1.079 53 L CA 0.988 55.835 54.840 0.011 0.000 0.752 53 L CB -0.474 41.579 42.059 -0.011 0.000 0.906 53 L HN 0.182 nan 8.230 nan 0.000 0.436 54 H N -0.414 118.681 119.070 0.040 0.000 2.387 54 H HA -0.100 4.456 4.556 0.001 0.000 0.299 54 H C 2.216 177.559 175.328 0.025 0.000 1.090 54 H CA 0.678 56.749 56.048 0.039 0.000 1.332 54 H CB 0.137 29.931 29.762 0.052 0.000 1.386 54 H HN 0.212 nan 8.280 nan 0.000 0.516 55 R N 0.867 121.456 120.500 0.147 0.000 2.237 55 R HA -0.094 4.247 4.340 0.001 0.000 0.219 55 R C 1.532 177.867 176.300 0.057 0.000 1.080 55 R CA 0.647 56.797 56.100 0.083 0.000 0.995 55 R CB 0.032 30.366 30.300 0.057 0.000 0.875 55 R HN 0.557 nan 8.270 nan 0.000 0.462 56 E N -0.199 120.036 120.200 0.059 0.000 2.418 56 E HA -0.024 4.326 4.350 0.001 0.000 0.197 56 E C 0.574 177.195 176.600 0.035 0.000 1.026 56 E CA 0.411 56.835 56.400 0.039 0.000 0.862 56 E CB 0.205 29.925 29.700 0.034 0.000 0.799 56 E HN 0.455 nan 8.360 nan 0.000 0.518 57 G N 3.037 111.864 108.800 0.045 0.000 2.341 57 G HA2 -0.185 3.776 3.960 0.001 0.000 0.278 57 G HA3 -0.185 3.776 3.960 0.001 0.000 0.278 57 G C -2.377 172.534 174.900 0.018 0.000 1.111 57 G CA -0.152 44.963 45.100 0.026 0.000 0.982 57 G HN 0.155 nan 8.290 nan 0.000 0.502 58 P HA 0.259 nan 4.420 nan 0.000 0.271 58 P C 0.562 177.861 177.300 -0.001 0.000 1.216 58 P CA -0.011 63.097 63.100 0.014 0.000 0.776 58 P CB 1.150 32.865 31.700 0.024 0.000 0.881 59 K N 1.212 121.611 120.400 -0.002 0.000 2.305 59 K HA 0.284 4.605 4.320 0.001 0.000 0.199 59 K C 0.754 177.352 176.600 -0.004 0.000 1.047 59 K CA 0.683 56.966 56.287 -0.006 0.000 0.976 59 K CB 0.216 32.713 32.500 -0.005 0.000 0.765 59 K HN 0.634 nan 8.250 nan 0.000 0.474 60 A N -0.429 122.392 122.820 0.002 0.000 2.612 60 A HA 0.649 4.970 4.320 0.001 0.000 0.293 60 A C -1.588 175.996 177.584 -0.000 0.000 1.075 60 A CA -0.741 51.306 52.037 0.016 0.000 0.680 60 A CB 1.543 20.565 19.000 0.036 0.000 1.279 60 A HN -0.142 nan 8.150 nan 0.000 0.411 61 V N 1.282 121.193 119.914 -0.005 0.000 2.760 61 V HA 0.595 4.715 4.120 0.001 0.000 0.309 61 V C -0.897 175.103 176.094 -0.156 0.000 1.077 61 V CA -0.417 61.815 62.300 -0.112 0.000 0.910 61 V CB 1.885 33.605 31.823 -0.172 0.000 1.008 61 V HN 0.813 nan 8.190 nan 0.000 0.424 62 L N 4.771 125.842 121.223 -0.254 0.000 2.427 62 L HA 0.565 4.906 4.340 0.001 0.000 0.264 62 L C -1.009 175.623 176.870 -0.397 0.000 0.989 62 L CA -0.451 54.218 54.840 -0.286 0.000 0.865 62 L CB 1.044 43.017 42.059 -0.144 0.000 1.209 62 L HN 0.705 nan 8.230 nan 0.000 0.430 63 H N 5.485 124.331 119.070 -0.373 0.000 2.580 63 H HA 0.447 5.004 4.556 0.001 0.000 0.322 63 H C -0.421 174.253 175.328 -1.090 0.000 1.082 63 H CA -0.130 55.576 56.048 -0.571 0.000 1.383 63 H CB 1.801 31.327 29.762 -0.394 0.000 1.450 63 H HN 0.479 nan 8.280 nan 0.000 0.505 64 L N 1.736 122.583 121.223 -0.627 0.000 2.334 64 L HA 0.702 5.042 4.340 0.001 0.000 0.273 64 L C 0.770 177.467 176.870 -0.288 0.000 1.013 64 L CA -0.824 53.678 54.840 -0.562 0.000 0.816 64 L CB 2.234 44.152 42.059 -0.234 0.000 1.278 64 L HN 0.654 nan 8.230 nan 0.000 0.431 65 G N 1.264 110.011 108.800 -0.089 0.000 2.677 65 G HA2 0.521 4.482 3.960 0.001 0.000 0.291 65 G HA3 0.521 4.482 3.960 0.001 0.000 0.291 65 G C -2.222 172.898 174.900 0.367 0.000 1.435 65 G CA -0.656 44.633 45.100 0.314 0.000 0.826 65 G HN 0.344 nan 8.290 nan 0.000 0.491 66 L N 1.244 122.701 121.223 0.391 0.000 2.290 66 L HA 0.776 5.117 4.340 0.001 0.000 0.284 66 L C 0.451 177.546 176.870 0.375 0.000 1.078 66 L CA -0.540 54.519 54.840 0.366 0.000 0.815 66 L CB 1.118 43.391 42.059 0.356 0.000 1.162 66 L HN 0.810 nan 8.230 nan 0.000 0.435 67 A N 3.368 126.339 122.820 0.252 0.000 2.508 67 A HA 0.597 4.917 4.320 0.001 0.000 0.336 67 A C 0.835 178.447 177.584 0.047 0.000 1.360 67 A CA 0.088 52.139 52.037 0.023 0.000 0.841 67 A CB 0.211 19.133 19.000 -0.129 0.000 1.136 67 A HN 0.977 nan 8.150 nan 0.000 0.489 68 E N 1.735 121.968 120.200 0.055 0.000 2.209 68 E HA -0.226 4.125 4.350 0.001 0.000 0.196 68 E C 0.716 177.324 176.600 0.014 0.000 0.993 68 E CA 1.748 58.170 56.400 0.038 0.000 0.819 68 E CB -0.591 29.121 29.700 0.020 0.000 0.745 68 E HN 0.875 nan 8.360 nan 0.000 0.477 69 D N -1.692 118.704 120.400 -0.008 0.000 2.424 69 D HA 0.150 4.791 4.640 0.001 0.000 0.220 69 D C 0.328 176.623 176.300 -0.008 0.000 1.150 69 D CA -0.383 53.610 54.000 -0.011 0.000 0.831 69 D CB 0.101 40.886 40.800 -0.026 0.000 0.981 69 D HN 0.287 nan 8.370 nan 0.000 0.500 70 R N 1.031 121.532 120.500 0.000 0.000 2.445 70 R HA 0.337 4.678 4.340 0.001 0.000 0.308 70 R C -1.826 174.488 176.300 0.022 0.000 0.961 70 R CA -1.622 54.483 56.100 0.008 0.000 0.862 70 R CB 1.928 32.233 30.300 0.008 0.000 1.144 70 R HN -0.050 nan 8.270 nan 0.000 0.447 71 P HA -0.030 nan 4.420 nan 0.000 0.235 71 P C 0.222 177.518 177.300 -0.006 0.000 1.177 71 P CA 0.643 63.747 63.100 0.008 0.000 0.785 71 P CB 0.475 32.178 31.700 0.004 0.000 0.885 72 V N -3.621 116.299 119.914 0.010 0.000 3.141 72 V HA 0.475 4.595 4.120 0.001 0.000 0.312 72 V C -0.115 175.999 176.094 0.033 0.000 1.157 72 V CA -1.689 60.613 62.300 0.004 0.000 1.041 72 V CB 1.531 33.368 31.823 0.024 0.000 1.071 72 V HN -0.246 nan 8.190 nan 0.000 0.441 73 L N 2.602 123.826 121.223 0.003 0.000 2.456 73 L HA 0.541 4.881 4.340 0.001 0.000 0.272 73 L C 0.668 177.676 176.870 0.229 0.000 1.189 73 L CA 0.744 55.606 54.840 0.037 0.000 0.846 73 L CB 1.056 42.961 42.059 -0.257 0.000 1.111 73 L HN 1.094 nan 8.230 nan 0.000 0.475 74 T N 0.906 115.623 114.554 0.272 0.000 2.903 74 T HA 0.707 5.058 4.350 0.001 0.000 0.299 74 T C -0.707 174.150 174.700 0.263 0.000 1.093 74 T CA -0.909 61.355 62.100 0.273 0.000 1.002 74 T CB 1.576 70.559 68.868 0.192 0.000 1.127 74 T HN 0.312 nan 8.240 nan 0.000 0.488 75 L N 1.868 123.193 121.223 0.170 0.000 2.341 75 L HA 0.514 4.854 4.340 0.001 0.000 0.278 75 L C -0.086 176.833 176.870 0.081 0.000 1.005 75 L CA -1.038 53.839 54.840 0.061 0.000 0.818 75 L CB 1.873 43.909 42.059 -0.039 0.000 1.259 75 L HN 0.648 nan 8.230 nan 0.000 0.418 76 E N 2.967 123.203 120.200 0.060 0.000 2.313 76 E HA 0.199 4.550 4.350 0.001 0.000 0.276 76 E C 0.269 177.005 176.600 0.228 0.000 1.031 76 E CA -0.197 56.279 56.400 0.126 0.000 0.857 76 E CB 1.518 31.239 29.700 0.034 0.000 1.040 76 E HN 0.472 nan 8.360 nan 0.000 0.408 77 R N 1.192 121.835 120.500 0.237 0.000 2.265 77 R HA 0.135 4.475 4.340 0.001 0.000 0.194 77 R C 0.250 176.699 176.300 0.249 0.000 0.931 77 R CA 0.212 56.448 56.100 0.228 0.000 1.032 77 R CB -0.062 30.323 30.300 0.142 0.000 0.980 77 R HN 0.308 nan 8.270 nan 0.000 0.497 78 L N -4.633 116.773 121.223 0.306 0.000 2.622 78 L HA 0.762 5.103 4.340 0.001 0.000 0.258 78 L C -1.514 175.478 176.870 0.203 0.000 0.996 78 L CA -1.390 53.554 54.840 0.174 0.000 0.858 78 L CB 1.643 43.764 42.059 0.102 0.000 1.449 78 L HN -0.182 nan 8.230 nan 0.000 0.411 79 A N 1.192 124.004 122.820 -0.012 0.000 2.337 79 A HA 0.902 5.222 4.320 0.001 0.000 0.329 79 A C -0.383 177.334 177.584 0.222 0.000 1.146 79 A CA -0.279 51.817 52.037 0.099 0.000 0.800 79 A CB 1.579 20.495 19.000 -0.140 0.000 1.220 79 A HN 1.726 nan 8.150 nan 0.000 0.472 80 V N 0.377 120.415 119.914 0.207 0.000 2.547 80 V HA 0.511 4.631 4.120 0.001 0.000 0.299 80 V C 0.169 176.222 176.094 -0.068 0.000 1.040 80 V CA -0.947 61.424 62.300 0.118 0.000 0.913 80 V CB 1.621 33.477 31.823 0.054 0.000 0.992 80 V HN 0.784 nan 8.190 nan 0.000 0.449 81 N N 3.353 121.915 118.700 -0.231 0.000 3.103 81 N HA 0.314 5.054 4.740 0.001 0.000 0.305 81 N C -0.911 174.391 175.510 -0.346 0.000 1.232 81 N CA 0.069 52.717 53.050 -0.669 0.000 1.190 81 N CB -0.585 37.606 38.487 -0.492 0.000 1.461 81 N HN 0.820 nan 8.380 nan 0.000 0.538 82 L N 1.309 122.383 121.223 -0.247 0.000 2.482 82 L HA 0.530 4.870 4.340 0.001 0.000 0.263 82 L C -1.801 175.036 176.870 -0.056 0.000 0.957 82 L CA -0.561 54.202 54.840 -0.127 0.000 0.836 82 L CB 1.678 43.699 42.059 -0.062 0.000 1.324 82 L HN 0.070 nan 8.230 nan 0.000 0.406 83 L N 4.349 125.538 121.223 -0.057 0.000 2.318 83 L HA 0.566 4.907 4.340 0.001 0.000 0.277 83 L C -1.245 175.590 176.870 -0.060 0.000 1.008 83 L CA -0.320 54.517 54.840 -0.005 0.000 0.846 83 L CB 1.455 43.428 42.059 -0.144 0.000 1.220 83 L HN 0.577 nan 8.230 nan 0.000 0.423 84 D N 3.421 123.900 120.400 0.132 0.000 2.323 84 D HA 0.279 4.919 4.640 0.001 0.000 0.242 84 D C -0.878 175.646 176.300 0.373 0.000 1.347 84 D CA -0.103 53.958 54.000 0.101 0.000 0.988 84 D CB 0.775 41.609 40.800 0.057 0.000 1.314 84 D HN 0.107 nan 8.370 nan 0.000 0.564 85 F N 3.030 123.015 119.950 0.058 0.000 2.438 85 F HA 0.279 4.806 4.527 0.001 0.000 0.356 85 F C -0.992 174.812 175.800 0.006 0.000 1.099 85 F CA -1.847 56.215 58.000 0.104 0.000 1.185 85 F CB 1.345 40.463 39.000 0.196 0.000 1.115 85 F HN 0.255 nan 8.300 nan 0.000 0.526 86 P HA 0.051 nan 4.420 nan 0.000 0.236 86 P C 0.079 177.357 177.300 -0.037 0.000 1.177 86 P CA 0.632 63.718 63.100 -0.025 0.000 0.773 86 P CB 0.354 31.980 31.700 -0.123 0.000 0.878 87 R N -0.590 119.888 120.500 -0.036 0.000 2.716 87 R HA 0.536 4.876 4.340 0.001 0.000 0.271 87 R C -3.228 173.184 176.300 0.188 0.000 1.028 87 R CA -1.689 54.419 56.100 0.013 0.000 0.883 87 R CB -0.740 29.509 30.300 -0.085 0.000 1.250 87 R HN -0.171 nan 8.270 nan 0.000 0.465 88 P HA 0.202 nan 4.420 nan 0.000 0.274 88 P C -1.095 176.405 177.300 0.333 0.000 1.246 88 P CA 0.067 63.345 63.100 0.297 0.000 0.795 88 P CB 0.753 32.561 31.700 0.181 0.000 1.006 89 D N -0.223 120.355 120.400 0.297 0.000 2.478 89 D HA 0.037 4.678 4.640 0.001 0.000 0.269 89 D C 0.751 177.135 176.300 0.140 0.000 1.232 89 D CA -0.550 53.533 54.000 0.139 0.000 1.059 89 D CB -0.695 40.109 40.800 0.007 0.000 1.104 89 D HN 0.313 nan 8.370 nan 0.000 0.566 90 N N -1.340 117.421 118.700 0.101 0.000 2.585 90 N HA -0.077 4.663 4.740 0.001 0.000 0.188 90 N C 0.857 176.418 175.510 0.084 0.000 1.102 90 N CA 0.146 53.259 53.050 0.106 0.000 0.920 90 N CB 0.170 38.718 38.487 0.101 0.000 0.963 90 N HN 0.105 nan 8.380 nan 0.000 0.447 91 R N -0.153 120.395 120.500 0.080 0.000 2.393 91 R HA 0.134 4.474 4.340 0.001 0.000 0.244 91 R C 1.018 177.361 176.300 0.073 0.000 0.920 91 R CA 0.128 56.268 56.100 0.067 0.000 1.076 91 R CB 0.222 30.556 30.300 0.057 0.000 1.119 91 R HN 0.226 nan 8.270 nan 0.000 0.524 92 G N 1.584 110.441 108.800 0.094 0.000 2.148 92 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 92 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 92 G C 0.191 175.153 174.900 0.104 0.000 0.981 92 G CA 0.049 45.205 45.100 0.093 0.000 0.670 92 G HN 0.267 nan 8.290 nan 0.000 0.528 93 R N -0.169 120.409 120.500 0.131 0.000 2.340 93 R HA 0.462 4.803 4.340 0.001 0.000 0.300 93 R C -0.370 176.054 176.300 0.207 0.000 1.069 93 R CA -0.217 55.957 56.100 0.123 0.000 0.984 93 R CB 1.139 31.500 30.300 0.102 0.000 1.003 93 R HN 0.079 nan 8.270 nan 0.000 0.459 94 V N 6.892 126.858 119.914 0.087 0.000 2.289 94 V HA 0.236 4.357 4.120 0.001 0.000 0.272 94 V C 0.058 176.053 176.094 -0.165 0.000 1.026 94 V CA -0.557 61.792 62.300 0.081 0.000 0.807 94 V CB 1.024 32.900 31.823 0.089 0.000 1.044 94 V HN 0.624 nan 8.190 nan 0.000 0.443 95 L N 3.534 124.407 121.223 -0.583 0.000 2.371 95 L HA 0.571 4.912 4.340 0.001 0.000 0.272 95 L C 0.307 176.933 176.870 -0.407 0.000 1.124 95 L CA 0.035 54.509 54.840 -0.610 0.000 0.816 95 L CB 1.067 42.544 42.059 -0.970 0.000 1.129 95 L HN 0.614 nan 8.230 nan 0.000 0.448 96 E N 2.872 122.929 120.200 -0.238 0.000 2.260 96 E HA 0.116 4.466 4.350 0.001 0.000 0.266 96 E C -1.225 175.308 176.600 -0.111 0.000 0.887 96 E CA -0.599 55.720 56.400 -0.135 0.000 0.777 96 E CB 1.020 30.671 29.700 -0.083 0.000 1.205 96 E HN 0.604 nan 8.360 nan 0.000 0.414 97 D N 3.343 123.691 120.400 -0.088 0.000 2.697 97 D HA -0.191 4.450 4.640 0.001 0.000 0.238 97 D C -0.714 175.533 176.300 -0.089 0.000 1.152 97 D CA 1.058 55.015 54.000 -0.073 0.000 0.666 97 D CB -0.842 39.926 40.800 -0.053 0.000 1.037 97 D HN 0.424 nan 8.370 nan 0.000 0.423 98 L N 0.166 121.319 121.223 -0.116 0.000 2.346 98 L HA 0.531 4.872 4.340 0.001 0.000 0.274 98 L C -1.954 174.838 176.870 -0.131 0.000 1.007 98 L CA -1.811 52.956 54.840 -0.121 0.000 0.818 98 L CB 2.331 44.303 42.059 -0.145 0.000 1.284 98 L HN -0.215 nan 8.230 nan 0.000 0.424 99 P HA 0.256 nan 4.420 nan 0.000 0.276 99 P C 0.523 177.698 177.300 -0.209 0.000 1.244 99 P CA -0.386 62.606 63.100 -0.179 0.000 0.801 99 P CB 1.796 33.404 31.700 -0.153 0.000 1.006 100 I N 0.271 120.651 120.570 -0.317 0.000 2.333 100 I HA -0.041 4.129 4.170 0.001 0.000 0.246 100 I C 0.675 176.643 176.117 -0.247 0.000 1.106 100 I CA 1.229 62.358 61.300 -0.285 0.000 1.411 100 I CB 0.111 37.864 38.000 -0.413 0.000 1.082 100 I HN 0.035 nan 8.210 nan 0.000 0.420 101 V N 2.308 122.027 119.914 -0.325 0.000 2.357 101 V HA 0.291 4.411 4.120 0.001 0.000 0.281 101 V C -2.481 173.502 176.094 -0.186 0.000 1.015 101 V CA -1.583 60.555 62.300 -0.269 0.000 0.827 101 V CB 1.099 32.620 31.823 -0.503 0.000 1.018 101 V HN -0.024 nan 8.190 nan 0.000 0.432 102 P HA 0.210 nan 4.420 nan 0.000 0.261 102 P C 1.076 178.355 177.300 -0.034 0.000 1.183 102 P CA 1.487 64.545 63.100 -0.070 0.000 0.761 102 P CB 0.599 32.270 31.700 -0.050 0.000 0.785 103 G N 2.226 111.016 108.800 -0.017 0.000 2.199 103 G HA2 -0.170 3.790 3.960 0.001 0.000 0.254 103 G HA3 -0.170 3.790 3.960 0.001 0.000 0.254 103 G C 0.634 175.574 174.900 0.066 0.000 0.982 103 G CA -0.197 44.917 45.100 0.024 0.000 0.632 103 G HN 0.873 nan 8.290 nan 0.000 0.529 104 G N 0.319 109.151 108.800 0.053 0.000 2.572 104 G HA2 0.582 4.542 3.960 0.001 0.000 0.261 104 G HA3 0.582 4.542 3.960 0.001 0.000 0.261 104 G C -1.795 173.218 174.900 0.188 0.000 1.197 104 G CA -0.620 44.584 45.100 0.174 0.000 0.870 104 G HN 0.229 nan 8.290 nan 0.000 0.548 105 P HA 0.007 nan 4.420 nan 0.000 0.267 105 P C 1.008 178.427 177.300 0.199 0.000 1.200 105 P CA -0.570 62.640 63.100 0.183 0.000 0.772 105 P CB 0.809 32.605 31.700 0.159 0.000 0.855 106 L N 2.845 124.137 121.223 0.114 0.000 2.083 106 L HA 0.032 4.373 4.340 0.001 0.000 0.209 106 L C 0.552 177.504 176.870 0.136 0.000 1.083 106 L CA 1.807 56.695 54.840 0.081 0.000 0.752 106 L CB -0.935 41.151 42.059 0.045 0.000 0.899 106 L HN 0.427 nan 8.230 nan 0.000 0.433 107 A N -0.989 121.921 122.820 0.151 0.000 2.486 107 A HA 0.657 4.977 4.320 0.001 0.000 0.300 107 A C -1.385 176.254 177.584 0.091 0.000 1.048 107 A CA -0.540 51.585 52.037 0.148 0.000 0.696 107 A CB 1.106 20.158 19.000 0.086 0.000 1.278 107 A HN 0.077 nan 8.150 nan 0.000 0.405 108 L N 3.214 124.446 121.223 0.016 0.000 2.341 108 L HA 0.552 4.892 4.340 0.001 0.000 0.278 108 L C -2.267 174.522 176.870 -0.135 0.000 1.005 108 L CA -2.072 52.694 54.840 -0.123 0.000 0.818 108 L CB 2.757 44.610 42.059 -0.344 0.000 1.259 108 L HN 0.535 nan 8.230 nan 0.000 0.418 109 P HA 0.205 nan 4.420 nan 0.000 0.282 109 P C -0.681 176.582 177.300 -0.062 0.000 1.249 109 P CA -0.404 62.671 63.100 -0.042 0.000 0.806 109 P CB 1.496 33.193 31.700 -0.005 0.000 0.984 110 A N 4.196 127.048 122.820 0.053 0.000 2.466 110 A HA 0.135 4.455 4.320 0.001 0.000 0.238 110 A C 0.501 178.180 177.584 0.158 0.000 1.074 110 A CA -0.083 52.072 52.037 0.197 0.000 0.774 110 A CB -0.215 19.044 19.000 0.432 0.000 1.015 110 A HN 0.499 nan 8.150 nan 0.000 0.498 111 R N 0.697 121.318 120.500 0.202 0.000 2.587 111 R HA 0.443 4.783 4.340 0.001 0.000 0.283 111 R C -1.641 174.819 176.300 0.266 0.000 1.472 111 R CA 0.120 56.311 56.100 0.152 0.000 1.578 111 R CB 0.419 30.767 30.300 0.079 0.000 1.130 111 R HN 0.627 nan 8.270 nan 0.000 0.602 112 F N 1.896 121.882 119.950 0.059 0.000 2.665 112 F HA 0.333 4.860 4.527 0.001 0.000 0.308 112 F C -2.247 173.553 175.800 -0.000 0.000 1.112 112 F CA -2.028 55.993 58.000 0.035 0.000 0.972 112 F CB 2.088 41.123 39.000 0.059 0.000 1.295 112 F HN 0.112 nan 8.300 nan 0.000 0.440 113 P HA 0.118 nan 4.420 nan 0.000 0.237 113 P C 0.667 177.829 177.300 -0.229 0.000 1.788 113 P CA 0.182 63.063 63.100 -0.366 0.000 1.061 113 P CB 0.483 31.931 31.700 -0.420 0.000 1.967 114 V N 2.369 122.318 119.914 0.059 0.000 2.233 114 V HA -0.289 3.831 4.120 0.001 0.000 0.247 114 V C 2.448 178.491 176.094 -0.085 0.000 1.050 114 V CA 2.008 64.355 62.300 0.079 0.000 1.010 114 V CB -0.818 31.071 31.823 0.110 0.000 0.637 114 V HN 0.259 nan 8.190 nan 0.000 0.444 115 K N -0.054 120.307 120.400 -0.064 0.000 2.026 115 K HA -0.098 4.223 4.320 0.001 0.000 0.208 115 K C 0.065 176.591 176.600 -0.123 0.000 1.048 115 K CA 1.798 58.039 56.287 -0.076 0.000 0.929 115 K CB -1.707 30.771 32.500 -0.036 0.000 0.713 115 K HN 0.420 nan 8.250 nan 0.000 0.439 116 P HA -0.123 nan 4.420 nan 0.000 0.216 116 P C 1.165 178.295 177.300 -0.283 0.000 1.153 116 P CA 0.906 63.932 63.100 -0.123 0.000 0.848 116 P CB 0.146 31.816 31.700 -0.050 0.000 0.787 117 V N -0.698 118.892 119.914 -0.540 0.000 2.427 117 V HA -0.192 3.928 4.120 0.001 0.000 0.248 117 V C 2.385 177.978 176.094 -0.834 0.000 1.051 117 V CA 1.465 63.249 62.300 -0.861 0.000 1.048 117 V CB -1.122 30.207 31.823 -0.822 0.000 0.666 117 V HN 0.079 nan 8.190 nan 0.000 0.456 118 L N 0.034 120.913 121.223 -0.574 0.000 2.046 118 L HA -0.157 4.183 4.340 0.001 0.000 0.208 118 L C 2.709 179.510 176.870 -0.114 0.000 1.077 118 L CA 1.573 56.200 54.840 -0.354 0.000 0.747 118 L CB -0.722 41.239 42.059 -0.164 0.000 0.896 118 L HN 0.369 nan 8.230 nan 0.000 0.432 119 A N 0.072 122.830 122.820 -0.104 0.000 1.898 119 A HA -0.242 4.079 4.320 0.001 0.000 0.216 119 A C 2.326 179.929 177.584 0.032 0.000 1.181 119 A CA 1.734 53.763 52.037 -0.013 0.000 0.620 119 A CB -0.446 18.546 19.000 -0.013 0.000 0.819 119 A HN 0.290 nan 8.150 nan 0.000 0.442 120 R N -1.075 119.426 120.500 0.002 0.000 2.081 120 R HA -0.150 4.191 4.340 0.001 0.000 0.235 120 R C 1.750 178.183 176.300 0.221 0.000 1.131 120 R CA 1.793 57.956 56.100 0.104 0.000 0.960 120 R CB -0.593 29.791 30.300 0.140 0.000 0.856 120 R HN 0.651 nan 8.270 nan 0.000 0.436 121 W N 0.997 122.309 121.300 0.021 0.000 2.358 121 W HA -0.026 4.634 4.660 0.001 0.000 0.303 121 W C 2.280 178.809 176.519 0.017 0.000 1.208 121 W CA 1.238 58.595 57.345 0.019 0.000 1.274 121 W CB -0.985 28.482 29.460 0.012 0.000 1.138 121 W HN 0.243 nan 8.180 nan 0.000 0.515 122 R N 0.984 121.636 120.500 0.253 0.000 2.091 122 R HA -0.197 4.144 4.340 0.001 0.000 0.238 122 R C 1.884 178.250 176.300 0.109 0.000 1.136 122 R CA 2.138 58.326 56.100 0.147 0.000 0.959 122 R CB -0.397 29.965 30.300 0.104 0.000 0.856 122 R HN 0.193 nan 8.270 nan 0.000 0.437 123 E N -0.271 119.995 120.200 0.110 0.000 2.153 123 E HA -0.161 4.189 4.350 0.001 0.000 0.194 123 E C 1.560 178.208 176.600 0.079 0.000 0.988 123 E CA 1.128 57.577 56.400 0.083 0.000 0.811 123 E CB -0.039 29.710 29.700 0.081 0.000 0.746 123 E HN 0.486 nan 8.360 nan 0.000 0.466 124 A N 0.336 123.219 122.820 0.104 0.000 2.251 124 A HA 0.300 4.620 4.320 0.001 0.000 0.209 124 A C 1.540 179.151 177.584 0.045 0.000 1.187 124 A CA 0.621 52.704 52.037 0.077 0.000 0.823 124 A CB -0.221 18.837 19.000 0.098 0.000 0.846 124 A HN 0.292 nan 8.150 nan 0.000 0.486 125 G N -0.507 108.323 108.800 0.051 0.000 2.182 125 G HA2 -0.212 3.749 3.960 0.001 0.000 0.248 125 G HA3 -0.212 3.749 3.960 0.001 0.000 0.248 125 G C -0.082 174.819 174.900 0.002 0.000 1.042 125 G CA 0.347 45.462 45.100 0.025 0.000 0.775 125 G HN 0.526 nan 8.290 nan 0.000 0.501 126 I N 2.096 122.677 120.570 0.019 0.000 2.354 126 I HA 0.290 4.461 4.170 0.001 0.000 0.286 126 I C -1.679 174.457 176.117 0.032 0.000 1.007 126 I CA -2.353 58.918 61.300 -0.048 0.000 1.167 126 I CB 1.808 39.687 38.000 -0.202 0.000 1.320 126 I HN -0.059 nan 8.210 nan 0.000 0.458 127 P HA 0.351 nan 4.420 nan 0.000 0.272 127 P C -0.156 177.214 177.300 0.116 0.000 1.230 127 P CA 0.120 63.258 63.100 0.062 0.000 0.788 127 P CB 1.491 33.203 31.700 0.019 0.000 0.949 128 G N 0.487 109.401 108.800 0.189 0.000 2.451 128 G HA2 0.623 4.584 3.960 0.001 0.000 0.292 128 G HA3 0.623 4.584 3.960 0.001 0.000 0.292 128 G C -1.664 173.360 174.900 0.207 0.000 1.427 128 G CA -0.956 44.314 45.100 0.282 0.000 0.792 128 G HN 0.852 nan 8.290 nan 0.000 0.498 129 R N -0.537 120.080 120.500 0.196 0.000 2.716 129 R HA 0.702 5.043 4.340 0.001 0.000 0.271 129 R C -3.196 173.172 176.300 0.113 0.000 1.028 129 R CA -1.554 54.619 56.100 0.122 0.000 0.883 129 R CB 2.198 32.552 30.300 0.091 0.000 1.250 129 R HN 0.508 nan 8.270 nan 0.000 0.465 130 P HA 0.140 nan 4.420 nan 0.000 0.279 130 P C -0.977 176.373 177.300 0.084 0.000 1.252 130 P CA -0.384 62.762 63.100 0.076 0.000 0.811 130 P CB 1.736 33.471 31.700 0.058 0.000 1.035 131 S N 0.762 116.519 115.700 0.096 0.000 2.536 131 S HA 0.429 4.899 4.470 0.001 0.000 0.287 131 S C 0.552 175.211 174.600 0.098 0.000 1.101 131 S CA -0.799 57.456 58.200 0.092 0.000 0.950 131 S CB 0.540 63.805 63.200 0.108 0.000 1.056 131 S HN 0.320 nan 8.310 nan 0.000 0.481 132 L N 2.666 123.937 121.223 0.080 0.000 2.640 132 L HA 0.401 4.741 4.340 0.001 0.000 0.230 132 L C 0.585 177.506 176.870 0.086 0.000 1.123 132 L CA 0.004 54.894 54.840 0.084 0.000 0.900 132 L CB 0.736 42.832 42.059 0.062 0.000 1.146 132 L HN 0.584 nan 8.230 nan 0.000 0.484 133 S N -0.398 115.347 115.700 0.076 0.000 2.614 133 S HA 0.591 5.061 4.470 0.001 0.000 0.275 133 S C 0.104 174.735 174.600 0.051 0.000 1.161 133 S CA -0.289 57.950 58.200 0.065 0.000 0.969 133 S CB 1.856 65.077 63.200 0.035 0.000 1.059 133 S HN 0.097 nan 8.310 nan 0.000 0.482 134 A N 3.222 126.080 122.820 0.064 0.000 2.379 134 A HA 0.682 5.002 4.320 0.001 0.000 0.236 134 A C 1.316 178.900 177.584 0.001 0.000 1.272 134 A CA 0.488 52.550 52.037 0.041 0.000 0.886 134 A CB -1.195 17.748 19.000 -0.093 0.000 0.962 134 A HN 2.148 nan 8.150 nan 0.000 0.504 135 G N -0.511 108.286 108.800 -0.005 0.000 2.681 135 G HA2 -0.025 3.935 3.960 0.001 0.000 0.220 135 G HA3 -0.025 3.935 3.960 0.001 0.000 0.220 135 G C 0.236 175.152 174.900 0.026 0.000 1.353 135 G CA 0.222 45.317 45.100 -0.009 0.000 0.872 135 G HN 1.542 nan 8.290 nan 0.000 0.557 136 S N -1.373 114.362 115.700 0.057 0.000 2.977 136 S HA 0.551 5.021 4.470 0.001 0.000 0.250 136 S C -0.105 174.624 174.600 0.215 0.000 1.005 136 S CA 0.382 58.648 58.200 0.109 0.000 1.081 136 S CB 0.433 63.697 63.200 0.106 0.000 1.018 136 S HN 1.258 nan 8.310 nan 0.000 0.539 137 Y N 1.246 121.468 120.300 -0.130 0.000 2.956 137 Y HA 0.583 5.134 4.550 0.001 0.000 0.354 137 Y C 1.248 176.885 175.900 -0.439 0.000 1.248 137 Y CA -1.311 56.507 58.100 -0.469 0.000 1.158 137 Y CB -0.078 38.064 38.460 -0.531 0.000 1.418 137 Y HN 0.080 nan 8.280 nan 0.000 0.763 138 L N -0.315 120.224 121.223 -1.140 0.000 2.141 138 L HA -0.197 4.144 4.340 0.001 0.000 0.209 138 L C 2.333 178.911 176.870 -0.487 0.000 1.094 138 L CA 1.058 55.396 54.840 -0.837 0.000 0.763 138 L CB -0.484 40.868 42.059 -1.179 0.000 0.908 138 L HN 0.639 nan 8.230 nan 0.000 0.437 139 C N -0.445 118.552 119.300 -0.505 0.000 2.436 139 C HA -0.162 4.299 4.460 0.001 0.000 0.277 139 C C 2.663 177.482 174.990 -0.285 0.000 1.241 139 C CA 1.371 60.210 59.018 -0.299 0.000 1.721 139 C CB -1.072 26.492 27.740 -0.294 0.000 2.043 139 C HN 0.636 nan 8.230 nan 0.000 0.472 140 N N 0.352 118.927 118.700 -0.208 0.000 2.166 140 N HA -0.185 4.556 4.740 0.001 0.000 0.186 140 N C 1.844 177.411 175.510 0.094 0.000 1.019 140 N CA 1.436 54.459 53.050 -0.046 0.000 0.856 140 N CB -0.383 38.112 38.487 0.012 0.000 0.993 140 N HN 0.623 nan 8.380 nan 0.000 0.426 141 Q N -0.369 119.457 119.800 0.043 0.000 2.061 141 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 141 Q C 1.931 178.028 176.000 0.161 0.000 0.984 141 Q CA 1.794 57.651 55.803 0.090 0.000 0.846 141 Q CB -0.299 28.462 28.738 0.038 0.000 0.902 141 Q HN 0.521 nan 8.270 nan 0.000 0.421 142 A N 0.347 123.260 122.820 0.154 0.000 1.902 142 A HA -0.203 4.118 4.320 0.001 0.000 0.217 142 A C 1.931 179.654 177.584 0.233 0.000 1.181 142 A CA 1.279 53.379 52.037 0.105 0.000 0.623 142 A CB -1.087 17.917 19.000 0.008 0.000 0.818 142 A HN 0.647 nan 8.150 nan 0.000 0.443 143 F N -1.619 118.421 119.950 0.151 0.000 2.102 143 F HA -0.242 4.286 4.527 0.001 0.000 0.298 143 F C 2.286 178.220 175.800 0.225 0.000 1.105 143 F CA 1.791 59.948 58.000 0.263 0.000 1.239 143 F CB -0.215 38.875 39.000 0.149 0.000 0.991 143 F HN 0.386 nan 8.300 nan 0.000 0.474 144 Y N 1.087 121.465 120.300 0.131 0.000 2.145 144 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 144 Y C 2.140 178.100 175.900 0.101 0.000 1.145 144 Y CA 1.841 59.948 58.100 0.010 0.000 1.148 144 Y CB -0.482 37.979 38.460 0.002 0.000 0.981 144 Y HN 0.007 nan 8.280 nan 0.000 0.507 145 L N -1.164 120.262 121.223 0.339 0.000 2.012 145 L HA -0.295 4.046 4.340 0.001 0.000 0.210 145 L C 2.545 179.621 176.870 0.344 0.000 1.073 145 L CA 1.720 56.755 54.840 0.324 0.000 0.748 145 L CB -0.793 41.424 42.059 0.263 0.000 0.891 145 L HN 0.134 nan 8.230 nan 0.000 0.431 146 S N -0.108 115.821 115.700 0.381 0.000 2.368 146 S HA -0.115 4.355 4.470 0.001 0.000 0.225 146 S C 1.966 176.609 174.600 0.071 0.000 1.030 146 S CA 1.130 59.530 58.200 0.334 0.000 0.999 146 S CB -0.259 63.281 63.200 0.566 0.000 0.844 146 S HN 0.271 nan 8.310 nan 0.000 0.459 147 L N -0.523 120.702 121.223 0.004 0.000 2.083 147 L HA -0.118 4.223 4.340 0.001 0.000 0.209 147 L C 2.290 179.066 176.870 -0.157 0.000 1.083 147 L CA 1.401 56.153 54.840 -0.147 0.000 0.752 147 L CB -0.415 41.431 42.059 -0.354 0.000 0.899 147 L HN 0.349 nan 8.230 nan 0.000 0.433 148 Y N 0.323 120.462 120.300 -0.269 0.000 2.206 148 Y HA -0.099 4.451 4.550 0.001 0.000 0.292 148 Y C 2.667 178.515 175.900 -0.086 0.000 1.123 148 Y CA 1.193 59.162 58.100 -0.218 0.000 1.142 148 Y CB 0.130 38.459 38.460 -0.218 0.000 1.006 148 Y HN -0.065 nan 8.280 nan 0.000 0.518 149 R N 0.291 120.863 120.500 0.119 0.000 2.153 149 R HA 0.116 4.456 4.340 0.001 0.000 0.218 149 R C 0.087 176.316 176.300 -0.119 0.000 1.072 149 R CA 0.428 56.565 56.100 0.062 0.000 0.990 149 R CB -0.701 29.761 30.300 0.270 0.000 0.889 149 R HN 0.298 nan 8.270 nan 0.000 0.452 150 L N 3.349 124.447 121.223 -0.209 0.000 2.334 150 L HA 0.305 4.645 4.340 0.001 0.000 0.277 150 L C -1.860 174.915 176.870 -0.158 0.000 1.075 150 L CA -2.148 52.556 54.840 -0.227 0.000 0.804 150 L CB 1.118 43.010 42.059 -0.278 0.000 1.174 150 L HN -0.102 nan 8.230 nan 0.000 0.438 151 P HA -0.046 nan 4.420 nan 0.000 0.270 151 P C 0.124 177.370 177.300 -0.090 0.000 1.223 151 P CA -0.185 62.852 63.100 -0.105 0.000 0.785 151 P CB 0.901 32.554 31.700 -0.079 0.000 0.923 152 E N 1.403 121.553 120.200 -0.083 0.000 2.171 152 E HA -0.237 4.113 4.350 0.001 0.000 0.197 152 E C 1.235 177.807 176.600 -0.046 0.000 0.997 152 E CA 1.754 58.115 56.400 -0.065 0.000 0.810 152 E CB -0.524 29.140 29.700 -0.060 0.000 0.738 152 E HN 0.385 nan 8.360 nan 0.000 0.467 153 E N -0.793 119.380 120.200 -0.045 0.000 2.478 153 E HA 0.049 4.400 4.350 0.001 0.000 0.198 153 E C -0.447 176.135 176.600 -0.029 0.000 1.046 153 E CA 0.218 56.598 56.400 -0.034 0.000 0.870 153 E CB 0.369 30.049 29.700 -0.033 0.000 0.818 153 E HN 0.024 nan 8.360 nan 0.000 0.527 154 V N 2.761 122.655 119.914 -0.034 0.000 2.350 154 V HA 0.241 4.361 4.120 0.001 0.000 0.276 154 V C -2.307 173.787 176.094 -0.000 0.000 1.028 154 V CA -2.230 60.054 62.300 -0.026 0.000 0.860 154 V CB 1.327 33.121 31.823 -0.049 0.000 0.990 154 V HN -0.046 nan 8.190 nan 0.000 0.453 155 P HA 0.242 nan 4.420 nan 0.000 0.271 155 P C -0.904 176.470 177.300 0.123 0.000 1.216 155 P CA 0.074 63.224 63.100 0.082 0.000 0.771 155 P CB 0.793 32.541 31.700 0.080 0.000 0.864 156 V N 3.175 123.204 119.914 0.193 0.000 2.569 156 V HA 0.744 4.864 4.120 0.001 0.000 0.301 156 V C 0.368 176.684 176.094 0.371 0.000 1.044 156 V CA -0.383 62.052 62.300 0.225 0.000 0.874 156 V CB 1.992 33.938 31.823 0.206 0.000 1.002 156 V HN 0.742 nan 8.190 nan 0.000 0.424 157 G N 2.557 111.456 108.800 0.166 0.000 2.605 157 G HA2 0.779 4.739 3.960 0.001 0.000 0.296 157 G HA3 0.779 4.739 3.960 0.001 0.000 0.296 157 G C -2.120 172.538 174.900 -0.403 0.000 1.304 157 G CA -0.626 44.380 45.100 -0.157 0.000 0.941 157 G HN 0.425 nan 8.290 nan 0.000 0.475 158 F N 0.756 120.198 119.950 -0.848 0.000 2.539 158 F HA 0.679 5.206 4.527 0.001 0.000 0.318 158 F C -0.897 174.575 175.800 -0.546 0.000 1.135 158 F CA -1.105 56.405 58.000 -0.817 0.000 0.915 158 F CB 2.076 40.252 39.000 -1.372 0.000 1.176 158 F HN 0.373 nan 8.300 nan 0.000 0.440 159 L N 6.689 127.591 121.223 -0.534 0.000 2.343 159 L HA 0.474 4.814 4.340 0.001 0.000 0.278 159 L C -1.194 175.629 176.870 -0.078 0.000 0.996 159 L CA -0.576 54.162 54.840 -0.171 0.000 0.831 159 L CB 0.825 42.802 42.059 -0.136 0.000 1.232 159 L HN 0.689 nan 8.230 nan 0.000 0.413 160 H N 4.601 123.793 119.070 0.203 0.000 2.620 160 H HA 0.417 4.974 4.556 0.001 0.000 0.313 160 H C -0.629 174.775 175.328 0.126 0.000 1.075 160 H CA -0.202 55.986 56.048 0.234 0.000 1.397 160 H CB 1.178 31.074 29.762 0.222 0.000 1.446 160 H HN 0.469 nan 8.280 nan 0.000 0.493 161 L N 6.792 128.168 121.223 0.256 0.000 2.307 161 L HA 0.380 4.721 4.340 0.001 0.000 0.282 161 L C -2.240 174.717 176.870 0.145 0.000 1.051 161 L CA -2.157 52.770 54.840 0.145 0.000 0.804 161 L CB 1.340 43.459 42.059 0.101 0.000 1.197 161 L HN 0.475 nan 8.230 nan 0.000 0.431 162 P HA 0.304 nan 4.420 nan 0.000 0.277 162 P C -2.571 174.795 177.300 0.109 0.000 1.271 162 P CA -1.573 61.578 63.100 0.086 0.000 0.795 162 P CB 0.066 31.794 31.700 0.048 0.000 1.101 163 P HA 0.044 nan 4.420 nan 0.000 0.270 163 P C -0.621 176.794 177.300 0.193 0.000 1.223 163 P CA 0.411 63.594 63.100 0.139 0.000 0.785 163 P CB 0.185 31.955 31.700 0.117 0.000 0.923 164 D N 0.123 120.635 120.400 0.188 0.000 2.588 164 D HA 0.065 4.705 4.640 0.001 0.000 0.268 164 D C 1.120 177.492 176.300 0.121 0.000 1.176 164 D CA -0.518 53.615 54.000 0.223 0.000 1.080 164 D CB -0.019 40.896 40.800 0.192 0.000 1.186 164 D HN 0.373 nan 8.370 nan 0.000 0.619 165 E N -0.372 119.878 120.200 0.082 0.000 2.160 165 E HA -0.189 4.161 4.350 0.001 0.000 0.195 165 E C 1.330 177.789 176.600 -0.235 0.000 0.991 165 E CA 1.348 57.615 56.400 -0.222 0.000 0.810 165 E CB -1.067 28.589 29.700 -0.074 0.000 0.742 165 E HN 0.478 nan 8.360 nan 0.000 0.466 166 T N 2.121 116.564 114.554 -0.185 0.000 2.746 166 T HA -0.038 4.312 4.350 0.001 0.000 0.267 166 T C 2.067 176.646 174.700 -0.202 0.000 1.039 166 T CA 1.305 63.240 62.100 -0.275 0.000 1.142 166 T CB -0.169 68.326 68.868 -0.622 0.000 0.866 166 T HN 0.133 nan 8.240 nan 0.000 0.444 167 L N 0.599 121.753 121.223 -0.115 0.000 2.109 167 L HA 0.045 4.385 4.340 0.001 0.000 0.207 167 L C 3.003 179.805 176.870 -0.113 0.000 1.086 167 L CA 1.007 55.808 54.840 -0.064 0.000 0.760 167 L CB -0.639 41.432 42.059 0.020 0.000 0.910 167 L HN 0.231 nan 8.230 nan 0.000 0.437 168 A N -0.088 122.614 122.820 -0.196 0.000 2.067 168 A HA -0.081 4.239 4.320 0.001 0.000 0.219 168 A C 2.233 179.667 177.584 -0.249 0.000 1.158 168 A CA 1.016 52.888 52.037 -0.276 0.000 0.661 168 A CB -0.434 18.175 19.000 -0.651 0.000 0.801 168 A HN 0.352 nan 8.150 nan 0.000 0.452 169 L N -0.865 120.217 121.223 -0.235 0.000 2.156 169 L HA -0.122 4.218 4.340 0.001 0.000 0.208 169 L C 3.164 179.961 176.870 -0.122 0.000 1.095 169 L CA 1.370 56.106 54.840 -0.174 0.000 0.770 169 L CB -0.364 41.597 42.059 -0.163 0.000 0.914 169 L HN 0.489 nan 8.230 nan 0.000 0.439 170 K N 0.619 120.951 120.400 -0.113 0.000 2.062 170 K HA -0.044 4.277 4.320 0.001 0.000 0.205 170 K C 1.382 177.939 176.600 -0.071 0.000 1.051 170 K CA 1.064 57.302 56.287 -0.083 0.000 0.941 170 K CB -0.141 32.315 32.500 -0.074 0.000 0.719 170 K HN 0.307 nan 8.250 nan 0.000 0.440 171 R N 0.175 120.630 120.500 -0.076 0.000 2.549 171 R HA 0.241 4.581 4.340 0.001 0.000 0.291 171 R C -3.172 173.089 176.300 -0.064 0.000 1.164 171 R CA -1.955 54.109 56.100 -0.060 0.000 0.973 171 R CB 2.011 32.283 30.300 -0.046 0.000 1.210 171 R HN -0.006 nan 8.270 nan 0.000 0.422 172 P HA -0.056 nan 4.420 nan 0.000 0.258 172 P C -1.146 176.145 177.300 -0.015 0.000 1.172 172 P CA 0.586 63.657 63.100 -0.048 0.000 0.762 172 P CB 0.365 32.047 31.700 -0.030 0.000 0.764 173 R N 2.414 122.919 120.500 0.010 0.000 2.712 173 R HA 0.581 4.922 4.340 0.001 0.000 0.272 173 R C -3.302 173.079 176.300 0.135 0.000 1.032 173 R CA -2.311 53.818 56.100 0.049 0.000 0.874 173 R CB -0.271 30.046 30.300 0.027 0.000 1.256 173 R HN 0.020 nan 8.270 nan 0.000 0.468 174 P HA 0.066 nan 4.420 nan 0.000 0.265 174 P C -1.480 175.948 177.300 0.214 0.000 1.193 174 P CA 0.299 63.480 63.100 0.136 0.000 0.765 174 P CB 0.063 31.799 31.700 0.060 0.000 0.823 175 Y N 0.409 120.706 120.300 -0.004 0.000 2.705 175 Y HA 0.766 5.316 4.550 0.001 0.000 0.332 175 Y C -1.909 173.986 175.900 -0.009 0.000 1.221 175 Y CA -1.507 56.592 58.100 -0.002 0.000 1.059 175 Y CB 0.631 39.089 38.460 -0.002 0.000 1.298 175 Y HN 0.087 nan 8.280 nan 0.000 0.459 176 V N 1.958 121.782 119.914 -0.151 0.000 2.623 176 V HA 0.476 4.596 4.120 0.001 0.000 0.304 176 V C -2.641 173.436 176.094 -0.030 0.000 1.054 176 V CA -2.141 60.010 62.300 -0.248 0.000 0.882 176 V CB 1.998 33.735 31.823 -0.143 0.000 1.002 176 V HN 0.659 nan 8.190 nan 0.000 0.424 177 P HA 0.024 nan 4.420 nan 0.000 0.265 177 P C 0.747 178.079 177.300 0.053 0.000 1.187 177 P CA 0.002 63.163 63.100 0.101 0.000 0.766 177 P CB 0.660 32.391 31.700 0.052 0.000 0.820 178 L N 3.893 125.164 121.223 0.081 0.000 2.079 178 L HA -0.202 4.138 4.340 0.001 0.000 0.210 178 L C 2.081 178.962 176.870 0.018 0.000 1.081 178 L CA 1.883 56.758 54.840 0.057 0.000 0.752 178 L CB -1.001 41.108 42.059 0.082 0.000 0.896 178 L HN 0.479 nan 8.230 nan 0.000 0.433 179 E N -1.045 119.164 120.200 0.015 0.000 2.110 179 E HA -0.189 4.161 4.350 0.001 0.000 0.193 179 E C 2.029 178.611 176.600 -0.030 0.000 0.988 179 E CA 1.632 58.031 56.400 -0.002 0.000 0.804 179 E CB 0.043 29.744 29.700 0.002 0.000 0.745 179 E HN 0.422 nan 8.360 nan 0.000 0.458 180 V N 1.306 121.191 119.914 -0.048 0.000 2.379 180 V HA -0.243 3.878 4.120 0.001 0.000 0.245 180 V C 2.409 178.419 176.094 -0.140 0.000 1.044 180 V CA 1.833 64.076 62.300 -0.095 0.000 1.036 180 V CB -0.510 31.245 31.823 -0.114 0.000 0.664 180 V HN 0.302 nan 8.190 nan 0.000 0.453 181 Q N 0.101 119.832 119.800 -0.115 0.000 2.084 181 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 181 Q C 2.432 178.366 176.000 -0.110 0.000 0.978 181 Q CA 1.804 57.525 55.803 -0.137 0.000 0.844 181 Q CB -0.425 28.273 28.738 -0.067 0.000 0.898 181 Q HN 0.668 nan 8.270 nan 0.000 0.426 182 A N 1.465 124.251 122.820 -0.057 0.000 1.898 182 A HA -0.204 4.117 4.320 0.001 0.000 0.216 182 A C 2.078 179.647 177.584 -0.026 0.000 1.181 182 A CA 1.419 53.439 52.037 -0.028 0.000 0.620 182 A CB -0.515 18.480 19.000 -0.008 0.000 0.819 182 A HN 0.234 nan 8.150 nan 0.000 0.442 183 R N -0.347 120.126 120.500 -0.046 0.000 2.096 183 R HA -0.103 4.237 4.340 0.001 0.000 0.235 183 R C 2.262 178.541 176.300 -0.034 0.000 1.127 183 R CA 1.415 57.498 56.100 -0.029 0.000 0.968 183 R CB -0.384 29.890 30.300 -0.043 0.000 0.861 183 R HN 0.439 nan 8.270 nan 0.000 0.440 184 A N 0.260 122.978 122.820 -0.170 0.000 1.902 184 A HA -0.094 4.226 4.320 0.001 0.000 0.217 184 A C 2.251 179.909 177.584 0.123 0.000 1.181 184 A CA 1.515 53.358 52.037 -0.323 0.000 0.623 184 A CB -0.515 17.916 19.000 -0.947 0.000 0.818 184 A HN 0.225 nan 8.150 nan 0.000 0.443 185 V N 0.026 119.975 119.914 0.059 0.000 2.343 185 V HA -0.261 3.860 4.120 0.001 0.000 0.247 185 V C 2.647 178.840 176.094 0.166 0.000 1.051 185 V CA 2.314 64.695 62.300 0.137 0.000 1.036 185 V CB -0.810 31.038 31.823 0.042 0.000 0.654 185 V HN 0.682 nan 8.190 nan 0.000 0.451 186 R N -0.116 120.455 120.500 0.119 0.000 2.083 186 R HA -0.147 4.193 4.340 0.001 0.000 0.237 186 R C 2.286 178.695 176.300 0.181 0.000 1.137 186 R CA 1.689 57.860 56.100 0.118 0.000 0.951 186 R CB -0.318 30.029 30.300 0.078 0.000 0.851 186 R HN 0.449 nan 8.270 nan 0.000 0.434 187 L N 0.161 121.530 121.223 0.244 0.000 2.083 187 L HA -0.147 4.193 4.340 0.001 0.000 0.209 187 L C 2.705 179.799 176.870 0.373 0.000 1.083 187 L CA 1.266 56.300 54.840 0.324 0.000 0.752 187 L CB -0.593 41.721 42.059 0.424 0.000 0.899 187 L HN 0.362 nan 8.230 nan 0.000 0.433 188 A N 0.256 123.311 122.820 0.391 0.000 1.873 188 A HA -0.152 4.168 4.320 0.001 0.000 0.215 188 A C 2.233 180.008 177.584 0.318 0.000 1.186 188 A CA 1.291 53.523 52.037 0.324 0.000 0.616 188 A CB -0.684 18.569 19.000 0.421 0.000 0.823 188 A HN 0.351 nan 8.150 nan 0.000 0.442 189 L N -0.571 120.805 121.223 0.254 0.000 2.131 189 L HA -0.206 4.135 4.340 0.001 0.000 0.210 189 L C 2.396 179.354 176.870 0.146 0.000 1.092 189 L CA 1.426 56.374 54.840 0.180 0.000 0.759 189 L CB -0.575 41.555 42.059 0.119 0.000 0.903 189 L HN 0.481 nan 8.230 nan 0.000 0.435 190 E N -0.786 119.516 120.200 0.171 0.000 2.333 190 E HA -0.200 4.150 4.350 0.001 0.000 0.198 190 E C 1.297 177.893 176.600 -0.007 0.000 1.007 190 E CA 0.742 57.191 56.400 0.082 0.000 0.845 190 E CB 0.004 29.751 29.700 0.078 0.000 0.766 190 E HN 0.592 nan 8.360 nan 0.000 0.507 191 H N -0.855 118.185 119.070 -0.050 0.000 2.526 191 H HA 0.219 4.775 4.556 0.001 0.000 0.274 191 H C 0.200 175.428 175.328 -0.166 0.000 0.999 191 H CA 0.196 56.158 56.048 -0.143 0.000 1.157 191 H CB 0.213 29.817 29.762 -0.264 0.000 1.407 191 H HN -0.025 nan 8.280 nan 0.000 0.568 192 L N 0.000 121.229 121.223 0.011 0.000 2.949 192 L HA 0.000 4.340 4.340 0.001 0.000 0.249 192 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 192 L CB 0.000 42.096 42.059 0.061 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502