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 3hrd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKDFEFFAPK TLEEAKGLLH QYKDVPPAII AGGTDLVIEI NDRWEKPDVV DATA SEQUENCE IDIKKLKELE YIRVEENTIH IGALSTFTQI ENHPFIRSHV RALYKAASQV DATA SEQUENCE GSPQIRNLGT IGGNLSTSSV AGDGVSAMTT LDATVVLESV RGTRQMKLTD DATA SEQUENCE FFDGEGFKRR NALEADEIMT EVIIDRPDAH SASAFYKLAK RKSLAISVIG DATA SEQUENCE GGMAVKVDDA GVCTWASMRG GCIGRYPLHF KQAEEMLVGA PLTMETMEAT DATA SEQUENCE LPILHDTVYD MARARPSVLY KKESVQGVFK KLFVDILDQL E 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 K N 1.214 121.653 120.400 0.065 0.000 2.524 2 K HA 0.063 4.383 4.320 -0.001 0.000 0.279 2 K C -0.972 175.638 176.600 0.016 0.000 0.993 2 K CA 0.508 56.843 56.287 0.078 0.000 1.030 2 K CB 0.263 32.857 32.500 0.156 0.000 0.891 2 K HN 0.621 nan 8.250 nan 0.000 0.488 3 D N 2.417 122.794 120.400 -0.038 0.000 2.362 3 D HA 0.284 4.923 4.640 -0.001 0.000 0.242 3 D C -0.608 175.683 176.300 -0.016 0.000 1.132 3 D CA 0.612 54.518 54.000 -0.158 0.000 0.907 3 D CB 0.302 41.050 40.800 -0.088 0.000 1.195 3 D HN 0.380 nan 8.370 nan 0.000 0.429 4 F N -1.706 118.240 119.950 -0.006 0.000 2.769 4 F HA 0.420 4.946 4.527 -0.001 0.000 0.313 4 F C -0.937 174.850 175.800 -0.023 0.000 1.146 4 F CA -1.427 56.571 58.000 -0.003 0.000 0.934 4 F CB 0.715 39.726 39.000 0.020 0.000 1.283 4 F HN 0.018 nan 8.300 nan 0.000 0.443 5 E N 1.408 121.767 120.200 0.265 0.000 2.313 5 E HA 0.481 4.831 4.350 -0.001 0.000 0.276 5 E C -1.837 174.830 176.600 0.112 0.000 1.031 5 E CA -0.275 56.145 56.400 0.034 0.000 0.857 5 E CB 0.849 30.500 29.700 -0.082 0.000 1.040 5 E HN 0.599 nan 8.360 nan 0.000 0.408 6 F N 5.485 125.277 119.950 -0.265 0.000 2.460 6 F HA 0.487 5.013 4.527 -0.001 0.000 0.341 6 F C -1.571 173.982 175.800 -0.410 0.000 1.130 6 F CA -0.710 57.203 58.000 -0.146 0.000 0.962 6 F CB 0.451 39.481 39.000 0.051 0.000 1.171 6 F HN 0.351 nan 8.300 nan 0.000 0.436 7 F N 4.191 123.855 119.950 -0.476 0.000 2.522 7 F HA 0.735 5.262 4.527 -0.001 0.000 0.324 7 F C 0.031 175.496 175.800 -0.559 0.000 1.077 7 F CA -1.004 56.791 58.000 -0.342 0.000 0.944 7 F CB 2.224 41.132 39.000 -0.152 0.000 1.175 7 F HN 0.518 nan 8.300 nan 0.000 0.468 8 A N 3.196 125.959 122.820 -0.095 0.000 3.082 8 A HA 0.468 4.788 4.320 -0.001 0.000 0.328 8 A C -2.723 174.874 177.584 0.021 0.000 1.089 8 A CA -1.412 50.572 52.037 -0.088 0.000 0.802 8 A CB -0.444 18.556 19.000 0.000 0.000 1.138 8 A HN 0.395 nan 8.150 nan 0.000 0.474 9 P HA 0.036 nan 4.420 nan 0.000 0.266 9 P C 0.052 177.367 177.300 0.025 0.000 1.193 9 P CA 0.322 63.439 63.100 0.028 0.000 0.770 9 P CB 0.982 32.685 31.700 0.006 0.000 0.836 10 K N 0.173 120.591 120.400 0.029 0.000 2.361 10 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 10 K C 0.940 177.552 176.600 0.019 0.000 1.032 10 K CA 0.535 56.838 56.287 0.027 0.000 1.048 10 K CB 0.246 32.764 32.500 0.031 0.000 0.842 10 K HN 0.663 nan 8.250 nan 0.000 0.526 11 T N -3.440 111.121 114.554 0.013 0.000 2.883 11 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 11 T C 0.700 175.402 174.700 0.002 0.000 1.117 11 T CA -0.909 61.195 62.100 0.007 0.000 1.006 11 T CB 1.390 70.260 68.868 0.003 0.000 1.191 11 T HN -0.100 nan 8.240 nan 0.000 0.508 12 L N 0.240 121.464 121.223 0.001 0.000 2.083 12 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 12 L C 2.620 179.483 176.870 -0.012 0.000 1.083 12 L CA 1.867 56.706 54.840 -0.003 0.000 0.752 12 L CB -0.323 41.736 42.059 0.001 0.000 0.899 12 L HN 0.874 nan 8.230 nan 0.000 0.433 13 E N 0.542 120.734 120.200 -0.014 0.000 2.051 13 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 13 E C 1.972 178.558 176.600 -0.025 0.000 0.991 13 E CA 1.598 57.985 56.400 -0.022 0.000 0.799 13 E CB -0.006 29.681 29.700 -0.022 0.000 0.748 13 E HN 0.463 nan 8.360 nan 0.000 0.449 14 E N -0.335 119.854 120.200 -0.018 0.000 2.110 14 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 14 E C 1.985 178.567 176.600 -0.030 0.000 0.988 14 E CA 0.911 57.299 56.400 -0.021 0.000 0.804 14 E CB -0.181 29.516 29.700 -0.006 0.000 0.745 14 E HN 0.331 nan 8.360 nan 0.000 0.458 15 A N 1.664 124.471 122.820 -0.022 0.000 1.898 15 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 15 A C 1.968 179.535 177.584 -0.029 0.000 1.181 15 A CA 1.455 53.477 52.037 -0.026 0.000 0.620 15 A CB -0.264 18.726 19.000 -0.017 0.000 0.819 15 A HN 0.034 nan 8.150 nan 0.000 0.442 16 K N -0.726 119.659 120.400 -0.026 0.000 2.057 16 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 16 K C 2.108 178.699 176.600 -0.016 0.000 1.049 16 K CA 1.124 57.397 56.287 -0.024 0.000 0.931 16 K CB -0.456 32.025 32.500 -0.032 0.000 0.714 16 K HN 0.473 nan 8.250 nan 0.000 0.440 17 G N 1.240 110.022 108.800 -0.030 0.000 2.418 17 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 17 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 17 G C 1.470 176.342 174.900 -0.047 0.000 1.158 17 G CA 0.624 45.706 45.100 -0.029 0.000 0.771 17 G HN 0.089 nan 8.290 nan 0.000 0.545 18 L N -0.157 121.019 121.223 -0.078 0.000 2.027 18 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 18 L C 2.939 179.791 176.870 -0.030 0.000 1.074 18 L CA 0.591 55.365 54.840 -0.109 0.000 0.745 18 L CB -0.460 41.513 42.059 -0.145 0.000 0.898 18 L HN 0.174 nan 8.230 nan 0.000 0.433 19 L N -0.850 120.363 121.223 -0.018 0.000 2.043 19 L HA -0.300 4.040 4.340 -0.001 0.000 0.212 19 L C 2.700 179.555 176.870 -0.025 0.000 1.075 19 L CA 1.534 56.364 54.840 -0.016 0.000 0.752 19 L CB -0.730 41.309 42.059 -0.033 0.000 0.891 19 L HN 0.359 nan 8.230 nan 0.000 0.432 20 H N -0.319 118.691 119.070 -0.100 0.000 2.326 20 H HA -0.204 4.352 4.556 -0.001 0.000 0.301 20 H C 2.332 177.571 175.328 -0.149 0.000 1.081 20 H CA 2.006 57.987 56.048 -0.112 0.000 1.334 20 H CB 0.007 29.706 29.762 -0.105 0.000 1.385 20 H HN 0.257 nan 8.280 nan 0.000 0.504 21 Q N -0.671 118.933 119.800 -0.326 0.000 2.061 21 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 21 Q C 0.715 176.361 176.000 -0.591 0.000 0.984 21 Q CA 1.799 57.275 55.803 -0.544 0.000 0.846 21 Q CB -0.056 28.276 28.738 -0.677 0.000 0.902 21 Q HN 0.632 nan 8.270 nan 0.000 0.421 22 Y N 0.394 120.584 120.300 -0.183 0.000 2.532 22 Y HA 0.123 4.672 4.550 -0.001 0.000 0.283 22 Y C 1.441 177.271 175.900 -0.116 0.000 1.181 22 Y CA 0.093 58.120 58.100 -0.123 0.000 1.256 22 Y CB 0.108 38.517 38.460 -0.085 0.000 1.112 22 Y HN 0.192 nan 8.280 nan 0.000 0.521 23 K N -0.789 119.563 120.400 -0.080 0.000 2.281 23 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 23 K C 0.328 176.901 176.600 -0.045 0.000 1.046 23 K CA 1.933 58.161 56.287 -0.097 0.000 0.938 23 K CB -0.001 32.406 32.500 -0.154 0.000 0.737 23 K HN 0.166 nan 8.250 nan 0.000 0.458 24 D N 0.891 121.276 120.400 -0.025 0.000 2.339 24 D HA 0.018 4.657 4.640 -0.001 0.000 0.217 24 D C 1.767 178.103 176.300 0.060 0.000 1.050 24 D CA 0.215 54.223 54.000 0.013 0.000 0.856 24 D CB 0.489 41.283 40.800 -0.009 0.000 0.922 24 D HN 0.050 nan 8.370 nan 0.000 0.518 25 V N 1.964 121.932 119.914 0.091 0.000 2.261 25 V HA -0.068 4.051 4.120 -0.001 0.000 0.246 25 V C -0.900 175.255 176.094 0.102 0.000 1.047 25 V CA 1.268 63.632 62.300 0.108 0.000 1.015 25 V CB -1.421 30.480 31.823 0.131 0.000 0.642 25 V HN 0.271 nan 8.190 nan 0.000 0.446 26 P HA 0.385 nan 4.420 nan 0.000 0.287 26 P C -2.834 174.536 177.300 0.117 0.000 1.296 26 P CA -1.816 61.364 63.100 0.134 0.000 0.811 26 P CB 0.777 32.627 31.700 0.250 0.000 1.211 27 P HA 0.316 nan 4.420 nan 0.000 0.278 27 P C -1.210 176.135 177.300 0.076 0.000 1.258 27 P CA -0.446 62.685 63.100 0.051 0.000 0.811 27 P CB 0.784 32.504 31.700 0.034 0.000 1.063 28 A N 2.978 125.810 122.820 0.021 0.000 2.323 28 A HA 0.509 4.829 4.320 -0.001 0.000 0.305 28 A C 0.192 177.772 177.584 -0.007 0.000 1.275 28 A CA -0.786 51.265 52.037 0.024 0.000 0.804 28 A CB -0.120 18.854 19.000 -0.043 0.000 1.152 28 A HN 0.438 nan 8.150 nan 0.000 0.487 29 I N 2.231 122.820 120.570 0.032 0.000 2.779 29 I HA 0.267 4.436 4.170 -0.001 0.000 0.285 29 I C 0.053 176.178 176.117 0.013 0.000 1.134 29 I CA 0.160 61.468 61.300 0.013 0.000 1.398 29 I CB 1.040 39.062 38.000 0.035 0.000 1.404 29 I HN 0.633 nan 8.210 nan 0.000 0.587 30 I N 4.480 125.053 120.570 0.006 0.000 2.534 30 I HA 0.501 4.671 4.170 -0.001 0.000 0.288 30 I C -0.172 175.967 176.117 0.037 0.000 1.077 30 I CA -0.156 61.163 61.300 0.031 0.000 1.051 30 I CB 1.624 39.658 38.000 0.056 0.000 1.234 30 I HN 0.755 nan 8.210 nan 0.000 0.425 31 A N 5.051 127.896 122.820 0.041 0.000 2.899 31 A HA 0.524 4.844 4.320 -0.001 0.000 0.209 31 A C 1.522 179.134 177.584 0.047 0.000 2.128 31 A CA 0.607 52.664 52.037 0.033 0.000 1.768 31 A CB -1.141 17.869 19.000 0.017 0.000 1.238 31 A HN 0.761 nan 8.150 nan 0.000 0.375 32 G N -1.396 107.430 108.800 0.043 0.000 2.471 32 G HA2 0.308 4.267 3.960 -0.001 0.000 0.219 32 G HA3 0.308 4.267 3.960 -0.001 0.000 0.219 32 G C 1.340 176.277 174.900 0.062 0.000 1.125 32 G CA 1.177 46.308 45.100 0.053 0.000 0.775 32 G HN 2.086 nan 8.290 nan 0.000 0.548 33 G N -0.478 108.359 108.800 0.063 0.000 2.184 33 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.264 33 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.264 33 G C 1.423 176.357 174.900 0.058 0.000 0.975 33 G CA 1.579 46.716 45.100 0.062 0.000 0.642 33 G HN 1.289 nan 8.290 nan 0.000 0.536 34 T N -3.004 111.587 114.554 0.062 0.000 3.025 34 T HA 0.072 4.422 4.350 -0.001 0.000 0.270 34 T C 1.457 176.188 174.700 0.052 0.000 1.126 34 T CA 1.882 64.017 62.100 0.058 0.000 1.105 34 T CB 0.099 69.008 68.868 0.069 0.000 0.884 34 T HN 0.327 nan 8.240 nan 0.000 0.522 35 D N 0.164 120.597 120.400 0.054 0.000 2.840 35 D HA 0.196 4.835 4.640 -0.001 0.000 0.277 35 D C 1.904 178.227 176.300 0.037 0.000 1.066 35 D CA 0.150 54.178 54.000 0.046 0.000 0.979 35 D CB -0.246 40.587 40.800 0.055 0.000 1.157 35 D HN 0.218 nan 8.370 nan 0.000 0.466 36 L N 1.711 122.957 121.223 0.039 0.000 1.970 36 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 36 L C 2.303 179.190 176.870 0.028 0.000 1.071 36 L CA 1.553 56.410 54.840 0.028 0.000 0.751 36 L CB -0.711 41.362 42.059 0.023 0.000 0.889 36 L HN -0.141 nan 8.230 nan 0.000 0.432 37 V N 0.074 120.012 119.914 0.040 0.000 2.380 37 V HA -0.358 3.761 4.120 -0.001 0.000 0.251 37 V C 2.519 178.638 176.094 0.043 0.000 1.063 37 V CA 2.330 64.659 62.300 0.049 0.000 1.055 37 V CB -0.626 31.230 31.823 0.056 0.000 0.657 37 V HN 0.473 nan 8.190 nan 0.000 0.455 38 I N -0.398 120.193 120.570 0.035 0.000 2.286 38 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 38 I C 2.513 178.645 176.117 0.025 0.000 1.104 38 I CA 1.470 62.786 61.300 0.028 0.000 1.397 38 I CB -0.466 37.548 38.000 0.024 0.000 1.072 38 I HN 0.365 nan 8.210 nan 0.000 0.417 39 E N 1.038 121.251 120.200 0.023 0.000 2.118 39 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 39 E C 2.244 178.858 176.600 0.022 0.000 0.992 39 E CA 1.260 57.671 56.400 0.017 0.000 0.804 39 E CB -0.034 29.673 29.700 0.011 0.000 0.741 39 E HN 0.507 nan 8.360 nan 0.000 0.458 40 I N 1.171 121.760 120.570 0.031 0.000 2.233 40 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 40 I C 2.509 178.661 176.117 0.058 0.000 1.093 40 I CA 0.701 62.031 61.300 0.050 0.000 1.380 40 I CB -0.330 37.712 38.000 0.069 0.000 1.067 40 I HN 0.169 nan 8.210 nan 0.000 0.413 41 N N 0.948 119.678 118.700 0.051 0.000 2.120 41 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 41 N C 0.930 176.458 175.510 0.030 0.000 1.024 41 N CA 1.405 54.480 53.050 0.043 0.000 0.852 41 N CB 0.032 38.541 38.487 0.035 0.000 1.003 41 N HN 0.266 nan 8.380 nan 0.000 0.424 42 D N 0.647 121.062 120.400 0.025 0.000 2.336 42 D HA 0.055 4.694 4.640 -0.001 0.000 0.229 42 D C 0.256 176.567 176.300 0.018 0.000 1.061 42 D CA 0.097 54.108 54.000 0.017 0.000 0.875 42 D CB 0.077 40.885 40.800 0.012 0.000 0.904 42 D HN 0.255 nan 8.370 nan 0.000 0.525 43 R N -2.743 117.772 120.500 0.025 0.000 3.770 43 R HA -0.239 4.101 4.340 -0.001 0.000 0.305 43 R C 1.527 177.838 176.300 0.018 0.000 1.184 43 R CA 0.899 57.015 56.100 0.026 0.000 0.823 43 R CB -2.492 27.822 30.300 0.023 0.000 1.285 43 R HN 0.530 nan 8.270 nan 0.000 0.499 44 W N 0.890 122.199 121.300 0.014 0.000 2.658 44 W HA 0.138 4.798 4.660 -0.001 0.000 0.263 44 W C 0.854 177.376 176.519 0.004 0.000 1.274 44 W CA 0.577 57.925 57.345 0.005 0.000 1.343 44 W CB 0.385 29.846 29.460 0.001 0.000 1.106 44 W HN 0.014 nan 8.180 nan 0.000 0.615 45 E N 0.042 120.248 120.200 0.010 0.000 2.234 45 E HA 0.366 4.715 4.350 -0.001 0.000 0.266 45 E C -1.165 175.447 176.600 0.021 0.000 0.877 45 E CA -0.726 55.678 56.400 0.006 0.000 0.758 45 E CB 1.517 31.215 29.700 -0.002 0.000 1.170 45 E HN 0.402 nan 8.360 nan 0.000 0.415 46 K N 3.197 123.612 120.400 0.024 0.000 2.679 46 K HA 0.306 4.625 4.320 -0.001 0.000 0.188 46 K C -2.339 174.287 176.600 0.044 0.000 1.055 46 K CA -1.438 54.878 56.287 0.048 0.000 1.006 46 K CB 1.550 34.080 32.500 0.049 0.000 1.317 46 K HN 0.247 nan 8.250 nan 0.000 0.584 47 P HA 0.158 nan 4.420 nan 0.000 0.277 47 P C -0.539 176.791 177.300 0.050 0.000 1.240 47 P CA -0.098 62.988 63.100 -0.023 0.000 0.798 47 P CB 1.361 32.961 31.700 -0.167 0.000 0.979 48 D N -0.180 120.252 120.400 0.053 0.000 2.454 48 D HA 0.134 4.774 4.640 -0.001 0.000 0.214 48 D C -0.093 176.260 176.300 0.089 0.000 1.088 48 D CA 0.569 54.635 54.000 0.111 0.000 0.855 48 D CB 0.889 41.738 40.800 0.082 0.000 1.025 48 D HN 0.067 nan 8.370 nan 0.000 0.502 49 V N 1.705 121.611 119.914 -0.012 0.000 2.567 49 V HA 0.268 4.387 4.120 -0.001 0.000 0.298 49 V C -0.452 175.581 176.094 -0.101 0.000 1.047 49 V CA -0.750 61.511 62.300 -0.066 0.000 0.880 49 V CB 2.757 34.423 31.823 -0.261 0.000 1.009 49 V HN -0.270 nan 8.190 nan 0.000 0.429 50 V N 6.299 126.153 119.914 -0.100 0.000 2.459 50 V HA 0.546 4.666 4.120 -0.001 0.000 0.295 50 V C -0.235 175.784 176.094 -0.126 0.000 1.029 50 V CA -0.423 61.775 62.300 -0.170 0.000 0.874 50 V CB 1.987 33.620 31.823 -0.317 0.000 0.985 50 V HN 0.701 nan 8.190 nan 0.000 0.438 51 I N 3.788 124.289 120.570 -0.115 0.000 2.405 51 I HA 0.295 4.464 4.170 -0.001 0.000 0.280 51 I C -0.515 175.508 176.117 -0.156 0.000 1.027 51 I CA -0.414 60.812 61.300 -0.124 0.000 1.161 51 I CB 1.516 39.492 38.000 -0.040 0.000 1.300 51 I HN 0.587 nan 8.210 nan 0.000 0.463 52 D N 7.161 127.381 120.400 -0.300 0.000 2.312 52 D HA 0.197 4.837 4.640 -0.001 0.000 0.252 52 D C 0.696 176.953 176.300 -0.072 0.000 1.150 52 D CA -0.155 53.755 54.000 -0.150 0.000 0.870 52 D CB 1.007 41.714 40.800 -0.156 0.000 1.153 52 D HN 0.575 nan 8.370 nan 0.000 0.457 53 I N 0.342 120.902 120.570 -0.017 0.000 3.974 53 I HA 0.259 4.429 4.170 -0.001 0.000 0.334 53 I C 1.205 177.329 176.117 0.012 0.000 1.437 53 I CA -0.643 60.654 61.300 -0.005 0.000 1.113 53 I CB 0.313 38.309 38.000 -0.007 0.000 1.063 53 I HN 0.050 nan 8.210 nan 0.000 0.400 54 K N 2.209 122.627 120.400 0.030 0.000 2.360 54 K HA -0.044 4.276 4.320 -0.001 0.000 0.201 54 K C 1.398 178.020 176.600 0.037 0.000 1.046 54 K CA 1.002 57.311 56.287 0.037 0.000 0.945 54 K CB -0.055 32.481 32.500 0.059 0.000 0.750 54 K HN 0.524 nan 8.250 nan 0.000 0.464 55 K N 0.485 120.908 120.400 0.038 0.000 2.459 55 K HA 0.083 4.402 4.320 -0.001 0.000 0.193 55 K C 0.659 177.278 176.600 0.030 0.000 1.030 55 K CA 0.136 56.446 56.287 0.038 0.000 1.026 55 K CB 0.133 32.659 32.500 0.043 0.000 0.809 55 K HN 0.047 nan 8.250 nan 0.000 0.504 56 L N 2.178 123.415 121.223 0.024 0.000 2.533 56 L HA 0.082 4.422 4.340 -0.001 0.000 0.239 56 L C 0.922 177.811 176.870 0.031 0.000 1.376 56 L CA -0.313 54.542 54.840 0.024 0.000 1.240 56 L CB -0.176 41.893 42.059 0.017 0.000 1.487 56 L HN -0.053 nan 8.230 nan 0.000 0.419 57 K N 1.224 121.645 120.400 0.035 0.000 2.286 57 K HA -0.202 4.117 4.320 -0.001 0.000 0.203 57 K C 1.764 178.406 176.600 0.070 0.000 1.045 57 K CA 1.188 57.501 56.287 0.043 0.000 0.935 57 K CB -0.000 32.524 32.500 0.040 0.000 0.737 57 K HN 0.654 nan 8.250 nan 0.000 0.460 58 E N 0.458 120.701 120.200 0.073 0.000 2.333 58 E HA -0.168 4.181 4.350 -0.001 0.000 0.198 58 E C 1.255 177.989 176.600 0.224 0.000 1.007 58 E CA 0.794 57.260 56.400 0.110 0.000 0.845 58 E CB -0.171 29.568 29.700 0.065 0.000 0.766 58 E HN 0.098 nan 8.360 nan 0.000 0.507 59 L N 1.313 122.617 121.223 0.136 0.000 2.592 59 L HA 0.164 4.503 4.340 -0.001 0.000 0.227 59 L C 0.264 177.064 176.870 -0.117 0.000 1.127 59 L CA 0.624 55.506 54.840 0.070 0.000 0.884 59 L CB -0.058 41.997 42.059 -0.007 0.000 1.065 59 L HN 0.002 nan 8.230 nan 0.000 0.457 60 E N 0.273 120.479 120.200 0.011 0.000 2.014 60 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 60 E C -1.327 175.320 176.600 0.078 0.000 0.997 60 E CA -0.300 56.071 56.400 -0.049 0.000 0.804 60 E CB 0.578 30.280 29.700 0.005 0.000 1.090 60 E HN 0.213 nan 8.360 nan 0.000 0.401 61 Y N -0.067 120.227 120.300 -0.010 0.000 2.662 61 Y HA 0.542 5.092 4.550 -0.001 0.000 0.334 61 Y C -1.441 174.455 175.900 -0.007 0.000 1.185 61 Y CA -1.266 56.836 58.100 0.002 0.000 1.074 61 Y CB 1.159 39.616 38.460 -0.005 0.000 1.330 61 Y HN 0.179 nan 8.280 nan 0.000 0.458 62 I N 3.260 123.972 120.570 0.237 0.000 2.517 62 I HA 0.430 4.600 4.170 -0.001 0.000 0.280 62 I C -1.114 175.073 176.117 0.117 0.000 1.061 62 I CA -0.706 60.644 61.300 0.083 0.000 1.091 62 I CB 1.763 39.701 38.000 -0.103 0.000 1.205 62 I HN 0.622 nan 8.210 nan 0.000 0.459 63 R N 5.204 125.794 120.500 0.149 0.000 2.246 63 R HA 0.516 4.855 4.340 -0.001 0.000 0.332 63 R C -0.851 175.456 176.300 0.013 0.000 0.974 63 R CA -0.661 55.480 56.100 0.068 0.000 0.837 63 R CB 2.025 32.344 30.300 0.032 0.000 1.145 63 R HN 0.269 nan 8.270 nan 0.000 0.467 64 V N 4.297 124.163 119.914 -0.081 0.000 2.368 64 V HA 0.119 4.238 4.120 -0.001 0.000 0.266 64 V C 0.531 176.524 176.094 -0.169 0.000 1.045 64 V CA -0.291 61.880 62.300 -0.215 0.000 0.899 64 V CB 0.702 32.237 31.823 -0.479 0.000 1.006 64 V HN 0.646 nan 8.190 nan 0.000 0.470 65 E N 2.876 123.018 120.200 -0.095 0.000 2.700 65 E HA 0.223 4.573 4.350 -0.001 0.000 0.253 65 E C 1.118 177.656 176.600 -0.104 0.000 1.175 65 E CA -0.542 55.816 56.400 -0.069 0.000 1.010 65 E CB 1.017 30.727 29.700 0.016 0.000 1.284 65 E HN 0.710 nan 8.360 nan 0.000 0.557 66 E N 0.135 120.292 120.200 -0.072 0.000 2.047 66 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 66 E C 0.829 177.392 176.600 -0.063 0.000 0.987 66 E CA 1.294 57.652 56.400 -0.071 0.000 0.799 66 E CB 0.215 29.884 29.700 -0.052 0.000 0.752 66 E HN 0.277 nan 8.360 nan 0.000 0.449 67 N N -0.478 118.195 118.700 -0.044 0.000 2.193 67 N HA 0.031 4.771 4.740 -0.001 0.000 0.210 67 N C -0.314 175.166 175.510 -0.051 0.000 1.215 67 N CA 0.764 53.787 53.050 -0.046 0.000 0.901 67 N CB 1.506 39.968 38.487 -0.042 0.000 1.060 67 N HN 0.189 nan 8.380 nan 0.000 0.508 68 T N -1.426 113.108 114.554 -0.033 0.000 2.916 68 T HA 0.726 5.075 4.350 -0.001 0.000 0.292 68 T C -0.435 174.215 174.700 -0.083 0.000 1.064 68 T CA -0.654 61.395 62.100 -0.086 0.000 1.011 68 T CB 2.105 70.911 68.868 -0.103 0.000 1.152 68 T HN -0.114 nan 8.240 nan 0.000 0.510 69 I N 1.940 122.395 120.570 -0.192 0.000 2.447 69 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 69 I C -0.345 175.627 176.117 -0.242 0.000 1.023 69 I CA -0.905 60.323 61.300 -0.121 0.000 1.083 69 I CB 1.484 39.441 38.000 -0.071 0.000 1.245 69 I HN 0.636 nan 8.210 nan 0.000 0.434 70 H N 7.333 126.390 119.070 -0.021 0.000 2.541 70 H HA 0.523 5.079 4.556 -0.001 0.000 0.316 70 H C -0.658 174.701 175.328 0.052 0.000 1.043 70 H CA -0.507 55.561 56.048 0.033 0.000 1.232 70 H CB 2.104 31.919 29.762 0.087 0.000 1.406 70 H HN 0.388 nan 8.280 nan 0.000 0.469 71 I N 2.306 122.873 120.570 -0.004 0.000 2.389 71 I HA 0.199 4.368 4.170 -0.001 0.000 0.288 71 I C 1.045 176.912 176.117 -0.418 0.000 0.999 71 I CA -0.750 60.438 61.300 -0.185 0.000 1.129 71 I CB 1.762 39.658 38.000 -0.172 0.000 1.288 71 I HN 0.600 nan 8.210 nan 0.000 0.444 72 G N 3.673 111.866 108.800 -1.012 0.000 2.432 72 G HA2 0.251 4.211 3.960 -0.001 0.000 0.239 72 G HA3 0.251 4.211 3.960 -0.001 0.000 0.239 72 G C 1.031 175.632 174.900 -0.497 0.000 1.291 72 G CA 0.163 44.592 45.100 -1.118 0.000 0.863 72 G HN 0.874 nan 8.290 nan 0.000 0.560 73 A N 2.245 124.876 122.820 -0.317 0.000 1.978 73 A HA -0.066 4.254 4.320 -0.001 0.000 0.220 73 A C 2.205 179.669 177.584 -0.200 0.000 1.170 73 A CA 1.001 52.908 52.037 -0.216 0.000 0.636 73 A CB -0.223 18.692 19.000 -0.142 0.000 0.810 73 A HN 0.596 nan 8.150 nan 0.000 0.448 74 L N 0.518 121.629 121.223 -0.188 0.000 2.599 74 L HA 0.030 4.370 4.340 -0.001 0.000 0.230 74 L C 0.295 177.068 176.870 -0.161 0.000 1.141 74 L CA -0.332 54.424 54.840 -0.139 0.000 0.877 74 L CB -0.162 41.848 42.059 -0.082 0.000 1.009 74 L HN 0.172 nan 8.230 nan 0.000 0.447 75 S N 0.581 116.146 115.700 -0.226 0.000 2.525 75 S HA 0.060 4.530 4.470 -0.001 0.000 0.285 75 S C 0.708 175.166 174.600 -0.237 0.000 1.283 75 S CA -0.234 57.842 58.200 -0.207 0.000 1.072 75 S CB 0.489 63.545 63.200 -0.239 0.000 0.867 75 S HN 0.374 nan 8.310 nan 0.000 0.492 76 T N 0.730 115.192 114.554 -0.153 0.000 2.849 76 T HA 0.351 4.701 4.350 -0.001 0.000 0.284 76 T C 0.845 175.450 174.700 -0.158 0.000 1.004 76 T CA -0.573 61.437 62.100 -0.150 0.000 1.021 76 T CB 0.128 68.983 68.868 -0.021 0.000 1.013 76 T HN 0.336 nan 8.240 nan 0.000 0.527 77 F N 0.475 120.419 119.950 -0.010 0.000 2.269 77 F HA 0.021 4.548 4.527 -0.000 0.000 0.301 77 F C 2.921 178.722 175.800 0.002 0.000 1.082 77 F CA 1.066 59.057 58.000 -0.016 0.000 1.360 77 F CB -1.126 37.854 39.000 -0.033 0.000 1.041 77 F HN 0.627 nan 8.300 nan 0.000 0.512 78 T N -0.699 113.957 114.554 0.170 0.000 2.777 78 T HA -0.202 4.147 4.350 -0.001 0.000 0.266 78 T C 1.930 176.694 174.700 0.107 0.000 1.040 78 T CA 1.386 63.558 62.100 0.120 0.000 1.141 78 T CB -0.231 68.690 68.868 0.089 0.000 0.868 78 T HN 0.315 nan 8.240 nan 0.000 0.444 79 Q N 0.060 119.907 119.800 0.077 0.000 2.170 79 Q HA 0.016 4.356 4.340 -0.001 0.000 0.203 79 Q C 2.260 178.332 176.000 0.120 0.000 0.976 79 Q CA 1.083 56.935 55.803 0.082 0.000 0.858 79 Q CB -0.273 28.491 28.738 0.044 0.000 0.907 79 Q HN 0.527 nan 8.270 nan 0.000 0.433 80 I N 0.914 121.542 120.570 0.097 0.000 2.233 80 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 80 I C 2.380 178.622 176.117 0.208 0.000 1.093 80 I CA 1.429 62.802 61.300 0.122 0.000 1.380 80 I CB -0.294 37.749 38.000 0.072 0.000 1.067 80 I HN 0.287 nan 8.210 nan 0.000 0.413 81 E N 0.558 120.884 120.200 0.210 0.000 2.274 81 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 81 E C 1.484 178.278 176.600 0.324 0.000 0.996 81 E CA 0.994 57.568 56.400 0.289 0.000 0.840 81 E CB -0.246 29.543 29.700 0.148 0.000 0.772 81 E HN 0.413 nan 8.360 nan 0.000 0.491 82 N N 0.432 119.263 118.700 0.218 0.000 2.422 82 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 82 N C -0.133 175.460 175.510 0.140 0.000 1.080 82 N CA 0.346 53.492 53.050 0.160 0.000 0.893 82 N CB -0.133 38.421 38.487 0.111 0.000 0.973 82 N HN 0.284 nan 8.380 nan 0.000 0.456 83 H N 3.706 122.845 119.070 0.115 0.000 3.026 83 H HA 0.035 4.590 4.556 -0.001 0.000 0.289 83 H C -1.280 174.112 175.328 0.107 0.000 1.022 83 H CA -1.154 54.963 56.048 0.114 0.000 1.477 83 H CB 1.318 31.160 29.762 0.134 0.000 1.510 83 H HN 0.053 nan 8.280 nan 0.000 0.535 84 P HA -0.247 nan 4.420 nan 0.000 0.216 84 P C 1.542 178.944 177.300 0.169 0.000 1.154 84 P CA 1.187 64.296 63.100 0.014 0.000 0.865 84 P CB -0.064 31.610 31.700 -0.044 0.000 0.789 85 F N 0.600 120.731 119.950 0.302 0.000 2.146 85 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 85 F C 2.326 178.303 175.800 0.294 0.000 1.096 85 F CA 1.135 59.352 58.000 0.362 0.000 1.275 85 F CB -0.570 38.653 39.000 0.372 0.000 1.008 85 F HN -0.299 nan 8.300 nan 0.000 0.480 86 I N 0.514 121.347 120.570 0.439 0.000 2.127 86 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 86 I C 2.522 178.685 176.117 0.077 0.000 1.075 86 I CA 1.593 63.029 61.300 0.226 0.000 1.334 86 I CB -1.423 36.722 38.000 0.242 0.000 1.040 86 I HN 0.156 nan 8.210 nan 0.000 0.405 87 R N 0.537 121.051 120.500 0.025 0.000 2.127 87 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 87 R C 2.345 178.411 176.300 -0.390 0.000 1.134 87 R CA 1.788 57.696 56.100 -0.321 0.000 0.975 87 R CB 0.073 30.144 30.300 -0.382 0.000 0.865 87 R HN 0.249 nan 8.270 nan 0.000 0.447 88 S N -1.292 114.209 115.700 -0.332 0.000 2.404 88 S HA 0.006 4.476 4.470 -0.001 0.000 0.223 88 S C 0.880 175.003 174.600 -0.796 0.000 1.040 88 S CA 0.819 58.682 58.200 -0.562 0.000 0.957 88 S CB 0.095 62.922 63.200 -0.621 0.000 0.826 88 S HN 0.543 nan 8.310 nan 0.000 0.491 89 H N -1.139 117.654 119.070 -0.462 0.000 2.827 89 H HA 0.440 4.996 4.556 -0.001 0.000 0.269 89 H C -0.041 175.164 175.328 -0.205 0.000 1.031 89 H CA 0.015 55.812 56.048 -0.419 0.000 1.202 89 H CB 0.842 30.143 29.762 -0.768 0.000 1.511 89 H HN 0.148 nan 8.280 nan 0.000 0.517 90 V N 1.465 121.354 119.914 -0.042 0.000 2.326 90 V HA 0.214 4.333 4.120 -0.001 0.000 0.254 90 V C 0.836 176.994 176.094 0.106 0.000 1.022 90 V CA -0.253 62.088 62.300 0.069 0.000 1.074 90 V CB 0.207 32.100 31.823 0.116 0.000 1.305 90 V HN 0.128 nan 8.190 nan 0.000 0.506 91 R N 2.628 123.186 120.500 0.096 0.000 2.133 91 R HA -0.167 4.172 4.340 -0.001 0.000 0.247 91 R C 2.171 178.591 176.300 0.200 0.000 1.151 91 R CA 2.347 58.543 56.100 0.161 0.000 0.971 91 R CB -0.301 30.071 30.300 0.120 0.000 0.866 91 R HN 0.753 nan 8.270 nan 0.000 0.447 92 A N -0.143 122.778 122.820 0.170 0.000 1.902 92 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 92 A C 2.000 179.608 177.584 0.040 0.000 1.181 92 A CA 1.393 53.536 52.037 0.176 0.000 0.623 92 A CB -0.564 18.547 19.000 0.185 0.000 0.818 92 A HN 0.318 nan 8.150 nan 0.000 0.443 93 L N -1.808 119.447 121.223 0.054 0.000 2.072 93 L HA -0.054 4.286 4.340 -0.001 0.000 0.205 93 L C 2.285 179.165 176.870 0.016 0.000 1.079 93 L CA 2.112 56.954 54.840 0.005 0.000 0.752 93 L CB -0.886 41.210 42.059 0.060 0.000 0.906 93 L HN 0.519 nan 8.230 nan 0.000 0.436 94 Y N 0.634 120.940 120.300 0.010 0.000 2.097 94 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 94 Y C 2.325 178.231 175.900 0.010 0.000 1.152 94 Y CA 2.043 60.157 58.100 0.023 0.000 1.136 94 Y CB -0.277 38.198 38.460 0.025 0.000 0.975 94 Y HN 0.089 nan 8.280 nan 0.000 0.498 95 K N 0.522 120.791 120.400 -0.217 0.000 2.057 95 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 95 K C 2.395 178.861 176.600 -0.223 0.000 1.049 95 K CA 1.261 57.418 56.287 -0.216 0.000 0.931 95 K CB -1.149 31.446 32.500 0.159 0.000 0.714 95 K HN 0.473 nan 8.250 nan 0.000 0.440 96 A N 1.530 124.101 122.820 -0.415 0.000 1.858 96 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 96 A C 2.466 179.787 177.584 -0.438 0.000 1.190 96 A CA 2.244 53.836 52.037 -0.743 0.000 0.617 96 A CB -0.776 17.538 19.000 -1.144 0.000 0.827 96 A HN 0.296 nan 8.150 nan 0.000 0.443 97 A N 0.340 122.990 122.820 -0.284 0.000 1.908 97 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 97 A C 2.454 179.909 177.584 -0.215 0.000 1.181 97 A CA 2.466 54.423 52.037 -0.133 0.000 0.627 97 A CB -1.040 18.048 19.000 0.148 0.000 0.818 97 A HN 1.100 nan 8.150 nan 0.000 0.445 98 S N -1.175 114.341 115.700 -0.308 0.000 2.515 98 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 98 S C 1.322 175.791 174.600 -0.218 0.000 0.987 98 S CA 1.115 59.143 58.200 -0.286 0.000 0.936 98 S CB -0.190 62.697 63.200 -0.522 0.000 0.766 98 S HN 0.676 nan 8.310 nan 0.000 0.528 99 Q N 0.504 120.166 119.800 -0.230 0.000 2.172 99 Q HA 0.347 4.686 4.340 -0.001 0.000 0.217 99 Q C -0.949 174.936 176.000 -0.193 0.000 0.832 99 Q CA -0.209 55.495 55.803 -0.166 0.000 1.010 99 Q CB 1.246 29.924 28.738 -0.099 0.000 1.133 99 Q HN 0.338 nan 8.270 nan 0.000 0.489 100 V N 1.007 120.740 119.914 -0.300 0.000 2.432 100 V HA 0.276 4.396 4.120 -0.001 0.000 0.271 100 V C 1.228 177.195 176.094 -0.212 0.000 1.046 100 V CA 0.766 62.846 62.300 -0.367 0.000 0.945 100 V CB 0.355 31.695 31.823 -0.805 0.000 0.992 100 V HN 0.670 nan 8.190 nan 0.000 0.471 101 G N 5.698 114.413 108.800 -0.142 0.000 2.692 101 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.339 101 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.339 101 G C 0.393 175.257 174.900 -0.060 0.000 1.226 101 G CA 0.899 45.952 45.100 -0.079 0.000 0.979 101 G HN 1.591 nan 8.290 nan 0.000 0.549 102 S N -1.035 114.642 115.700 -0.039 0.000 2.720 102 S HA 0.732 5.202 4.470 -0.001 0.000 0.287 102 S C -2.182 172.413 174.600 -0.007 0.000 1.168 102 S CA -0.058 58.127 58.200 -0.024 0.000 0.832 102 S CB 1.843 65.036 63.200 -0.012 0.000 1.166 102 S HN 0.312 nan 8.310 nan 0.000 0.493 103 P HA -0.027 nan 4.420 nan 0.000 0.217 103 P C 1.250 178.567 177.300 0.030 0.000 1.150 103 P CA 1.348 64.460 63.100 0.019 0.000 0.832 103 P CB -0.029 31.683 31.700 0.019 0.000 0.787 104 Q N -0.966 118.848 119.800 0.023 0.000 2.084 104 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 104 Q C 1.988 178.012 176.000 0.039 0.000 0.978 104 Q CA 1.358 57.178 55.803 0.029 0.000 0.844 104 Q CB -0.782 27.969 28.738 0.022 0.000 0.898 104 Q HN 0.196 nan 8.270 nan 0.000 0.426 105 I N 0.218 120.809 120.570 0.035 0.000 2.315 105 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 105 I C 1.930 178.102 176.117 0.093 0.000 1.117 105 I CA 1.366 62.697 61.300 0.051 0.000 1.404 105 I CB -0.914 37.101 38.000 0.025 0.000 1.071 105 I HN 0.222 nan 8.210 nan 0.000 0.419 106 R N 0.752 121.303 120.500 0.085 0.000 2.115 106 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 106 R C 1.807 178.188 176.300 0.136 0.000 1.111 106 R CA 0.891 57.081 56.100 0.151 0.000 0.976 106 R CB -0.209 30.152 30.300 0.102 0.000 0.870 106 R HN 0.423 nan 8.270 nan 0.000 0.445 107 N N 0.484 119.235 118.700 0.086 0.000 2.331 107 N HA -0.057 4.682 4.740 -0.001 0.000 0.180 107 N C 1.665 177.211 175.510 0.060 0.000 1.019 107 N CA 0.944 54.034 53.050 0.066 0.000 0.881 107 N CB 0.143 38.660 38.487 0.050 0.000 0.972 107 N HN 0.232 nan 8.380 nan 0.000 0.435 108 L N -0.429 120.836 121.223 0.070 0.000 2.269 108 L HA 0.249 4.588 4.340 -0.001 0.000 0.200 108 L C 1.222 178.132 176.870 0.068 0.000 1.069 108 L CA -0.047 54.830 54.840 0.062 0.000 0.804 108 L CB -0.593 41.502 42.059 0.060 0.000 0.987 108 L HN 0.015 nan 8.230 nan 0.000 0.468 109 G N 1.059 109.929 108.800 0.118 0.000 2.340 109 G HA2 0.261 4.221 3.960 -0.001 0.000 0.245 109 G HA3 0.261 4.221 3.960 -0.001 0.000 0.245 109 G C 0.083 175.001 174.900 0.030 0.000 1.294 109 G CA 0.097 45.292 45.100 0.159 0.000 0.896 109 G HN 0.212 nan 8.290 nan 0.000 0.522 110 T N 0.488 114.996 114.554 -0.077 0.000 2.945 110 T HA 0.357 4.706 4.350 -0.001 0.000 0.286 110 T C 1.385 175.824 174.700 -0.434 0.000 1.025 110 T CA -0.803 61.131 62.100 -0.277 0.000 1.039 110 T CB 1.616 70.391 68.868 -0.155 0.000 1.068 110 T HN 0.254 nan 8.240 nan 0.000 0.497 111 I N 2.089 122.299 120.570 -0.599 0.000 2.394 111 I HA 0.139 4.308 4.170 -0.001 0.000 0.251 111 I C 2.257 178.262 176.117 -0.187 0.000 1.136 111 I CA 1.713 62.723 61.300 -0.483 0.000 1.425 111 I CB -0.898 36.856 38.000 -0.411 0.000 1.079 111 I HN 0.930 nan 8.210 nan 0.000 0.425 112 G N -0.217 108.483 108.800 -0.167 0.000 2.408 112 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 112 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 112 G C 1.677 176.576 174.900 -0.002 0.000 1.150 112 G CA 0.562 45.609 45.100 -0.089 0.000 0.776 112 G HN 0.542 nan 8.290 nan 0.000 0.542 113 G N 0.463 109.263 108.800 0.002 0.000 2.404 113 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.215 113 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.215 113 G C 1.631 176.606 174.900 0.126 0.000 1.174 113 G CA 0.997 46.137 45.100 0.067 0.000 0.780 113 G HN 0.483 nan 8.290 nan 0.000 0.537 114 N N 0.223 119.014 118.700 0.151 0.000 2.069 114 N HA -0.061 4.678 4.740 -0.001 0.000 0.191 114 N C 2.328 177.982 175.510 0.241 0.000 1.031 114 N CA 1.035 54.226 53.050 0.235 0.000 0.852 114 N CB -0.151 38.576 38.487 0.399 0.000 1.018 114 N HN 0.290 nan 8.380 nan 0.000 0.423 115 L N 0.196 121.553 121.223 0.223 0.000 2.156 115 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 115 L C 2.324 179.468 176.870 0.457 0.000 1.095 115 L CA 0.623 55.661 54.840 0.330 0.000 0.770 115 L CB -0.239 41.895 42.059 0.125 0.000 0.914 115 L HN 0.104 nan 8.230 nan 0.000 0.439 116 S N -1.100 114.788 115.700 0.312 0.000 2.436 116 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 116 S C 1.993 176.755 174.600 0.271 0.000 1.014 116 S CA 1.203 59.614 58.200 0.352 0.000 0.950 116 S CB -0.013 63.330 63.200 0.239 0.000 0.784 116 S HN 0.388 nan 8.310 nan 0.000 0.504 117 T N 1.521 116.204 114.554 0.216 0.000 2.896 117 T HA 0.035 4.384 4.350 -0.001 0.000 0.263 117 T C 0.815 175.605 174.700 0.150 0.000 1.050 117 T CA 0.871 63.059 62.100 0.147 0.000 1.140 117 T CB -0.225 68.712 68.868 0.116 0.000 0.877 117 T HN 0.356 nan 8.240 nan 0.000 0.457 118 S N 1.521 117.350 115.700 0.214 0.000 3.706 118 S HA -0.149 4.320 4.470 -0.001 0.000 0.363 118 S C 0.425 175.041 174.600 0.026 0.000 0.999 118 S CA 0.320 58.612 58.200 0.154 0.000 1.143 118 S CB -1.923 61.408 63.200 0.218 0.000 0.902 118 S HN 0.671 nan 8.310 nan 0.000 0.476 119 S N -0.248 115.470 115.700 0.030 0.000 2.572 119 S HA 0.325 4.794 4.470 -0.001 0.000 0.279 119 S C 1.568 176.132 174.600 -0.060 0.000 1.341 119 S CA -0.158 58.033 58.200 -0.014 0.000 1.043 119 S CB 1.066 64.272 63.200 0.011 0.000 0.887 119 S HN 0.381 nan 8.310 nan 0.000 0.516 120 V N 4.138 123.995 119.914 -0.095 0.000 2.392 120 V HA -0.149 3.971 4.120 -0.001 0.000 0.249 120 V C 2.198 178.264 176.094 -0.047 0.000 1.059 120 V CA 2.351 64.581 62.300 -0.116 0.000 1.051 120 V CB -1.020 30.733 31.823 -0.116 0.000 0.658 120 V HN 0.954 nan 8.190 nan 0.000 0.455 121 A N -0.203 122.606 122.820 -0.018 0.000 2.500 121 A HA 0.497 4.817 4.320 -0.001 0.000 0.267 121 A C 1.255 178.858 177.584 0.032 0.000 1.290 121 A CA 0.410 52.456 52.037 0.014 0.000 0.928 121 A CB -0.443 18.562 19.000 0.008 0.000 1.066 121 A HN 0.484 nan 8.150 nan 0.000 0.516 122 G N 0.117 108.936 108.800 0.032 0.000 2.254 122 G HA2 0.246 4.206 3.960 -0.001 0.000 0.253 122 G HA3 0.246 4.206 3.960 -0.001 0.000 0.253 122 G C 0.110 175.047 174.900 0.061 0.000 1.246 122 G CA -0.077 45.053 45.100 0.050 0.000 0.946 122 G HN 0.319 nan 8.290 nan 0.000 0.474 123 D N 2.565 122.963 120.400 -0.004 0.000 2.194 123 D HA -0.080 4.560 4.640 -0.001 0.000 0.204 123 D C 2.454 178.667 176.300 -0.145 0.000 0.964 123 D CA 1.249 55.209 54.000 -0.066 0.000 0.846 123 D CB -0.020 40.684 40.800 -0.160 0.000 0.962 123 D HN 0.525 nan 8.370 nan 0.000 0.490 124 G N 1.146 109.934 108.800 -0.019 0.000 2.402 124 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 124 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 124 G C 1.895 176.883 174.900 0.147 0.000 1.162 124 G CA 0.380 45.574 45.100 0.156 0.000 0.777 124 G HN 0.165 nan 8.290 nan 0.000 0.539 125 V N 0.852 120.883 119.914 0.195 0.000 2.252 125 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 125 V C 3.053 179.302 176.094 0.257 0.000 1.056 125 V CA 2.418 64.893 62.300 0.292 0.000 1.022 125 V CB -0.542 31.410 31.823 0.215 0.000 0.641 125 V HN 0.478 nan 8.190 nan 0.000 0.445 126 S N -0.788 115.022 115.700 0.184 0.000 2.356 126 S HA -0.162 4.308 4.470 -0.001 0.000 0.223 126 S C 2.113 176.833 174.600 0.200 0.000 1.032 126 S CA 1.612 59.949 58.200 0.229 0.000 1.005 126 S CB -0.333 63.067 63.200 0.333 0.000 0.867 126 S HN 0.622 nan 8.310 nan 0.000 0.449 127 A N 2.003 124.845 122.820 0.036 0.000 1.858 127 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 127 A C 2.230 179.865 177.584 0.084 0.000 1.190 127 A CA 1.726 53.756 52.037 -0.011 0.000 0.617 127 A CB -0.660 18.200 19.000 -0.233 0.000 0.827 127 A HN 0.537 nan 8.150 nan 0.000 0.443 128 M N -0.006 119.645 119.600 0.085 0.000 2.279 128 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 128 M C 2.005 178.373 176.300 0.113 0.000 1.062 128 M CA 1.730 57.080 55.300 0.083 0.000 1.099 128 M CB -1.879 30.756 32.600 0.059 0.000 1.394 128 M HN 0.444 nan 8.290 nan 0.000 0.426 129 T N 0.046 114.706 114.554 0.178 0.000 2.851 129 T HA -0.061 4.288 4.350 -0.001 0.000 0.262 129 T C 1.837 176.637 174.700 0.167 0.000 1.043 129 T CA 1.677 63.890 62.100 0.190 0.000 1.140 129 T CB -0.165 68.868 68.868 0.274 0.000 0.872 129 T HN 0.372 nan 8.240 nan 0.000 0.446 130 T N 2.478 117.150 114.554 0.195 0.000 2.788 130 T HA 0.072 4.421 4.350 -0.001 0.000 0.268 130 T C 1.638 176.496 174.700 0.262 0.000 1.044 130 T CA 0.845 63.076 62.100 0.218 0.000 1.139 130 T CB -0.299 68.718 68.868 0.248 0.000 0.867 130 T HN 0.280 nan 8.240 nan 0.000 0.454 131 L N 0.869 122.227 121.223 0.226 0.000 2.591 131 L HA 0.168 4.508 4.340 -0.001 0.000 0.228 131 L C 0.627 177.625 176.870 0.213 0.000 1.133 131 L CA 0.032 55.014 54.840 0.236 0.000 0.880 131 L CB -0.420 41.720 42.059 0.135 0.000 1.033 131 L HN 0.207 nan 8.230 nan 0.000 0.450 132 D N 0.935 121.460 120.400 0.208 0.000 2.689 132 D HA -0.183 4.456 4.640 -0.001 0.000 0.237 132 D C 0.589 176.921 176.300 0.053 0.000 1.148 132 D CA 0.633 54.727 54.000 0.158 0.000 0.656 132 D CB -0.261 40.722 40.800 0.304 0.000 1.050 132 D HN 0.402 nan 8.370 nan 0.000 0.426 133 A N -0.068 122.758 122.820 0.009 0.000 2.429 133 A HA 0.511 4.830 4.320 -0.001 0.000 0.242 133 A C 0.769 178.294 177.584 -0.099 0.000 1.088 133 A CA 0.678 52.681 52.037 -0.057 0.000 0.784 133 A CB 0.608 19.564 19.000 -0.073 0.000 1.038 133 A HN 0.320 nan 8.150 nan 0.000 0.501 134 T N 0.161 114.639 114.554 -0.126 0.000 2.861 134 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 134 T C -0.307 174.286 174.700 -0.180 0.000 1.003 134 T CA -0.107 61.911 62.100 -0.137 0.000 0.977 134 T CB 1.271 70.079 68.868 -0.100 0.000 0.996 134 T HN 1.254 nan 8.240 nan 0.000 0.448 135 V N 0.584 120.360 119.914 -0.230 0.000 2.815 135 V HA 0.905 5.025 4.120 -0.001 0.000 0.314 135 V C -0.589 175.387 176.094 -0.196 0.000 1.064 135 V CA -0.888 61.243 62.300 -0.282 0.000 0.952 135 V CB 1.735 33.232 31.823 -0.544 0.000 1.020 135 V HN 0.597 nan 8.190 nan 0.000 0.439 136 V N 4.725 124.546 119.914 -0.155 0.000 2.384 136 V HA 0.521 4.640 4.120 -0.001 0.000 0.287 136 V C -0.178 175.863 176.094 -0.090 0.000 1.020 136 V CA -0.379 61.869 62.300 -0.087 0.000 0.850 136 V CB 1.143 32.945 31.823 -0.035 0.000 0.987 136 V HN 0.787 nan 8.190 nan 0.000 0.436 137 L N 4.931 126.119 121.223 -0.057 0.000 2.341 137 L HA 0.713 5.053 4.340 -0.001 0.000 0.278 137 L C -0.175 176.687 176.870 -0.013 0.000 1.005 137 L CA -0.468 54.355 54.840 -0.028 0.000 0.818 137 L CB 1.873 43.943 42.059 0.017 0.000 1.259 137 L HN 0.613 nan 8.230 nan 0.000 0.418 138 E N 1.646 121.839 120.200 -0.013 0.000 2.336 138 E HA 0.777 5.126 4.350 -0.001 0.000 0.267 138 E C -1.020 175.569 176.600 -0.018 0.000 0.906 138 E CA -0.660 55.731 56.400 -0.015 0.000 0.781 138 E CB 2.665 32.356 29.700 -0.016 0.000 1.261 138 E HN 0.698 nan 8.360 nan 0.000 0.436 139 S N -1.456 114.230 115.700 -0.024 0.000 2.703 139 S HA 0.145 4.614 4.470 -0.001 0.000 0.273 139 S C 0.648 175.220 174.600 -0.047 0.000 1.178 139 S CA -0.292 57.890 58.200 -0.030 0.000 0.838 139 S CB 0.273 63.458 63.200 -0.024 0.000 1.178 139 S HN 0.467 nan 8.310 nan 0.000 0.494 140 V N -0.830 119.043 119.914 -0.068 0.000 3.078 140 V HA 0.121 4.241 4.120 -0.001 0.000 0.265 140 V C 1.857 177.881 176.094 -0.115 0.000 1.122 140 V CA 1.425 63.655 62.300 -0.116 0.000 1.141 140 V CB -1.337 30.353 31.823 -0.222 0.000 0.735 140 V HN 0.766 nan 8.190 nan 0.000 0.498 141 R N 0.879 121.328 120.500 -0.084 0.000 2.297 141 R HA 0.477 4.817 4.340 -0.001 0.000 0.197 141 R C 1.185 177.457 176.300 -0.046 0.000 0.943 141 R CA 0.640 56.700 56.100 -0.066 0.000 1.038 141 R CB 0.355 30.629 30.300 -0.043 0.000 0.957 141 R HN 0.729 nan 8.270 nan 0.000 0.484 142 G N -0.401 108.374 108.800 -0.042 0.000 2.217 142 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.173 142 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.173 142 G C -0.963 173.923 174.900 -0.025 0.000 1.324 142 G CA -0.232 44.848 45.100 -0.032 0.000 1.225 142 G HN 0.106 nan 8.290 nan 0.000 0.494 143 T N -0.492 114.051 114.554 -0.019 0.000 2.885 143 T HA 0.716 5.066 4.350 -0.001 0.000 0.322 143 T C -1.007 173.687 174.700 -0.010 0.000 1.387 143 T CA 0.382 62.473 62.100 -0.014 0.000 1.041 143 T CB 1.506 70.364 68.868 -0.016 0.000 1.287 143 T HN 1.466 nan 8.240 nan 0.000 0.491 144 R N 2.028 122.524 120.500 -0.007 0.000 2.739 144 R HA 0.771 5.110 4.340 -0.001 0.000 0.271 144 R C -1.383 174.910 176.300 -0.011 0.000 1.010 144 R CA -1.123 54.975 56.100 -0.003 0.000 0.897 144 R CB 1.646 31.951 30.300 0.009 0.000 1.236 144 R HN 0.551 nan 8.270 nan 0.000 0.466 145 Q N 2.049 121.842 119.800 -0.012 0.000 2.413 145 Q HA 0.629 4.968 4.340 -0.001 0.000 0.276 145 Q C -0.870 175.117 176.000 -0.021 0.000 1.099 145 Q CA -1.124 54.661 55.803 -0.029 0.000 0.814 145 Q CB 3.024 31.747 28.738 -0.025 0.000 1.379 145 Q HN 0.709 nan 8.270 nan 0.000 0.436 146 M N -1.041 118.534 119.600 -0.042 0.000 2.534 146 M HA 0.560 5.040 4.480 -0.001 0.000 0.280 146 M C -1.547 174.718 176.300 -0.058 0.000 1.217 146 M CA -1.283 54.004 55.300 -0.022 0.000 0.893 146 M CB 1.827 34.444 32.600 0.028 0.000 1.730 146 M HN 0.140 nan 8.290 nan 0.000 0.483 147 K N 1.775 122.150 120.400 -0.041 0.000 2.382 147 K HA 0.131 4.451 4.320 -0.001 0.000 0.275 147 K C 0.712 177.246 176.600 -0.110 0.000 1.009 147 K CA -0.296 55.953 56.287 -0.062 0.000 0.970 147 K CB 1.067 33.552 32.500 -0.025 0.000 0.934 147 K HN 0.795 nan 8.250 nan 0.000 0.479 148 L N 3.692 124.801 121.223 -0.189 0.000 2.081 148 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 148 L C 2.138 178.750 176.870 -0.430 0.000 1.080 148 L CA 2.376 56.985 54.840 -0.386 0.000 0.754 148 L CB -1.019 40.809 42.059 -0.385 0.000 0.893 148 L HN 0.934 nan 8.230 nan 0.000 0.433 149 T N -4.422 110.032 114.554 -0.166 0.000 2.788 149 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 149 T C 1.616 176.289 174.700 -0.045 0.000 1.044 149 T CA 1.393 63.467 62.100 -0.045 0.000 1.139 149 T CB -0.555 68.312 68.868 -0.001 0.000 0.867 149 T HN 0.350 nan 8.240 nan 0.000 0.454 150 D N 0.255 120.630 120.400 -0.041 0.000 2.194 150 D HA 0.086 4.725 4.640 -0.001 0.000 0.204 150 D C 1.611 177.903 176.300 -0.013 0.000 0.964 150 D CA 0.391 54.384 54.000 -0.011 0.000 0.846 150 D CB -0.443 40.362 40.800 0.009 0.000 0.962 150 D HN 0.416 nan 8.370 nan 0.000 0.490 151 F N 1.199 121.021 119.950 -0.213 0.000 2.134 151 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 151 F C 1.846 177.551 175.800 -0.159 0.000 1.097 151 F CA 1.233 59.103 58.000 -0.216 0.000 1.264 151 F CB -0.252 38.537 39.000 -0.352 0.000 1.001 151 F HN -0.211 nan 8.300 nan 0.000 0.479 152 F N 1.049 120.824 119.950 -0.293 0.000 2.113 152 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 152 F C 2.454 177.875 175.800 -0.632 0.000 1.103 152 F CA 1.310 58.860 58.000 -0.750 0.000 1.248 152 F CB -1.399 36.897 39.000 -1.175 0.000 0.999 152 F HN -0.021 nan 8.300 nan 0.000 0.475 153 D N 0.017 120.324 120.400 -0.155 0.000 2.178 153 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 153 D C 1.651 177.943 176.300 -0.012 0.000 0.980 153 D CA 1.071 55.056 54.000 -0.024 0.000 0.842 153 D CB -0.708 40.104 40.800 0.019 0.000 0.948 153 D HN 0.221 nan 8.370 nan 0.000 0.472 154 G N 0.037 108.801 108.800 -0.060 0.000 2.651 154 G HA2 0.274 4.233 3.960 -0.001 0.000 0.260 154 G HA3 0.274 4.233 3.960 -0.001 0.000 0.260 154 G C -0.307 174.561 174.900 -0.053 0.000 1.216 154 G CA -0.336 44.737 45.100 -0.045 0.000 0.913 154 G HN 0.003 nan 8.290 nan 0.000 0.535 155 E N -0.440 119.746 120.200 -0.022 0.000 2.281 155 E HA 0.426 4.775 4.350 -0.001 0.000 0.266 155 E C 0.299 176.912 176.600 0.021 0.000 0.893 155 E CA -0.642 55.751 56.400 -0.011 0.000 0.798 155 E CB 1.778 31.482 29.700 0.005 0.000 1.245 155 E HN 0.562 nan 8.360 nan 0.000 0.410 156 G N 1.411 110.240 108.800 0.049 0.000 3.365 156 G HA2 0.146 4.105 3.960 -0.001 0.000 0.185 156 G HA3 0.146 4.105 3.960 -0.001 0.000 0.185 156 G C 0.528 175.553 174.900 0.208 0.000 1.565 156 G CA -0.322 44.865 45.100 0.145 0.000 0.984 156 G HN 0.502 nan 8.290 nan 0.000 0.604 157 F N 0.205 120.160 119.950 0.007 0.000 2.546 157 F HA 0.438 4.964 4.527 -0.001 0.000 0.298 157 F C 0.592 176.397 175.800 0.008 0.000 1.120 157 F CA -0.377 57.630 58.000 0.011 0.000 1.456 157 F CB -0.461 38.550 39.000 0.017 0.000 1.088 157 F HN -0.057 nan 8.300 nan 0.000 0.572 158 K N -0.043 120.168 120.400 -0.315 0.000 2.482 158 K HA 0.438 4.757 4.320 -0.001 0.000 0.257 158 K C 0.491 177.002 176.600 -0.149 0.000 0.969 158 K CA -0.938 55.130 56.287 -0.365 0.000 0.842 158 K CB 2.385 34.529 32.500 -0.593 0.000 1.359 158 K HN -0.160 nan 8.250 nan 0.000 0.441 159 R N 0.974 121.411 120.500 -0.106 0.000 2.161 159 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 159 R C 2.037 178.331 176.300 -0.009 0.000 1.055 159 R CA 0.867 56.941 56.100 -0.043 0.000 0.996 159 R CB -0.022 30.260 30.300 -0.029 0.000 0.901 159 R HN 0.547 nan 8.270 nan 0.000 0.456 160 R N 1.534 122.020 120.500 -0.024 0.000 2.117 160 R HA -0.129 4.211 4.340 -0.001 0.000 0.243 160 R C 0.084 176.414 176.300 0.049 0.000 1.143 160 R CA 1.756 57.888 56.100 0.053 0.000 0.968 160 R CB -0.650 29.663 30.300 0.023 0.000 0.863 160 R HN 0.309 nan 8.270 nan 0.000 0.444 161 N N -2.613 116.011 118.700 -0.127 0.000 3.308 161 N HA 0.287 5.026 4.740 -0.001 0.000 0.276 161 N C -0.516 174.764 175.510 -0.384 0.000 1.533 161 N CA -0.237 52.555 53.050 -0.430 0.000 0.878 161 N CB 0.609 38.504 38.487 -0.987 0.000 1.566 161 N HN -0.046 nan 8.380 nan 0.000 0.546 162 A N -0.560 121.927 122.820 -0.555 0.000 2.235 162 A HA 0.259 4.579 4.320 -0.001 0.000 0.208 162 A C 0.486 178.095 177.584 0.042 0.000 1.172 162 A CA -0.057 51.885 52.037 -0.158 0.000 0.786 162 A CB -0.943 18.027 19.000 -0.050 0.000 0.804 162 A HN 0.512 nan 8.150 nan 0.000 0.479 163 L N 1.274 122.559 121.223 0.104 0.000 2.593 163 L HA -0.018 4.322 4.340 -0.001 0.000 0.287 163 L C 0.369 177.409 176.870 0.283 0.000 1.243 163 L CA 0.145 55.160 54.840 0.292 0.000 0.890 163 L CB 0.240 42.546 42.059 0.413 0.000 1.134 163 L HN 0.339 nan 8.230 nan 0.000 0.502 164 E N 1.431 121.684 120.200 0.089 0.000 2.250 164 E HA 0.242 4.592 4.350 -0.001 0.000 0.265 164 E C 0.625 176.905 176.600 -0.533 0.000 1.033 164 E CA -0.122 56.241 56.400 -0.063 0.000 0.888 164 E CB 1.525 31.204 29.700 -0.036 0.000 1.151 164 E HN 0.627 nan 8.360 nan 0.000 0.412 165 A N 1.433 123.782 122.820 -0.786 0.000 2.070 165 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 165 A C 1.064 178.337 177.584 -0.518 0.000 1.159 165 A CA 1.960 53.332 52.037 -1.109 0.000 0.656 165 A CB -0.317 18.332 19.000 -0.585 0.000 0.800 165 A HN 0.528 nan 8.150 nan 0.000 0.453 166 D N -0.712 119.521 120.400 -0.277 0.000 2.363 166 D HA 0.100 4.740 4.640 -0.001 0.000 0.214 166 D C 0.156 176.401 176.300 -0.091 0.000 1.093 166 D CA -0.098 53.825 54.000 -0.129 0.000 0.837 166 D CB -0.240 40.545 40.800 -0.025 0.000 0.948 166 D HN 0.509 nan 8.370 nan 0.000 0.507 167 E N 0.291 120.422 120.200 -0.115 0.000 2.250 167 E HA 0.553 4.903 4.350 -0.001 0.000 0.269 167 E C -0.549 176.036 176.600 -0.024 0.000 1.018 167 E CA -0.871 55.502 56.400 -0.045 0.000 0.873 167 E CB 2.531 32.229 29.700 -0.003 0.000 1.134 167 E HN 0.139 nan 8.360 nan 0.000 0.403 168 I N 2.070 122.636 120.570 -0.006 0.000 2.534 168 I HA 0.248 4.418 4.170 -0.001 0.000 0.288 168 I C -0.996 175.115 176.117 -0.009 0.000 1.077 168 I CA -0.745 60.556 61.300 0.000 0.000 1.051 168 I CB 1.432 39.426 38.000 -0.010 0.000 1.234 168 I HN 0.568 nan 8.210 nan 0.000 0.425 169 M N 6.721 126.312 119.600 -0.014 0.000 2.219 169 M HA 0.164 4.644 4.480 -0.001 0.000 0.353 169 M C 0.529 176.789 176.300 -0.066 0.000 1.304 169 M CA 0.591 55.849 55.300 -0.070 0.000 1.115 169 M CB 0.943 33.472 32.600 -0.118 0.000 1.664 169 M HN 0.817 nan 8.290 nan 0.000 0.459 170 T N 0.549 115.064 114.554 -0.065 0.000 2.969 170 T HA 0.311 4.660 4.350 -0.001 0.000 0.250 170 T C 0.243 174.909 174.700 -0.057 0.000 1.021 170 T CA -0.220 61.857 62.100 -0.039 0.000 1.003 170 T CB 0.266 69.139 68.868 0.008 0.000 1.040 170 T HN 0.789 nan 8.240 nan 0.000 0.492 171 E N 0.112 120.266 120.200 -0.078 0.000 2.388 171 E HA 0.522 4.872 4.350 -0.001 0.000 0.280 171 E C -2.194 174.335 176.600 -0.117 0.000 1.019 171 E CA -0.832 55.519 56.400 -0.082 0.000 0.806 171 E CB 2.427 32.171 29.700 0.074 0.000 1.246 171 E HN 0.047 nan 8.360 nan 0.000 0.443 172 V N 3.910 123.743 119.914 -0.136 0.000 2.604 172 V HA 0.577 4.696 4.120 -0.001 0.000 0.305 172 V C -0.244 175.763 176.094 -0.146 0.000 1.043 172 V CA -0.597 61.609 62.300 -0.156 0.000 0.888 172 V CB 1.505 33.228 31.823 -0.165 0.000 0.995 172 V HN 0.541 nan 8.190 nan 0.000 0.429 173 I N 5.513 125.976 120.570 -0.178 0.000 2.545 173 I HA 0.658 4.828 4.170 -0.001 0.000 0.292 173 I C -0.579 175.410 176.117 -0.214 0.000 1.040 173 I CA -0.640 60.490 61.300 -0.282 0.000 1.068 173 I CB 1.993 39.786 38.000 -0.346 0.000 1.251 173 I HN 0.627 nan 8.210 nan 0.000 0.424 174 I N -0.047 120.394 120.570 -0.215 0.000 2.865 174 I HA 0.616 4.786 4.170 -0.001 0.000 0.302 174 I C -1.174 174.859 176.117 -0.139 0.000 1.140 174 I CA -0.897 60.325 61.300 -0.129 0.000 1.021 174 I CB 2.147 40.110 38.000 -0.061 0.000 1.233 174 I HN 0.271 nan 8.210 nan 0.000 0.427 175 D N 3.018 123.347 120.400 -0.119 0.000 2.372 175 D HA 0.190 4.829 4.640 -0.001 0.000 0.243 175 D C -0.223 176.040 176.300 -0.062 0.000 1.121 175 D CA 0.048 53.976 54.000 -0.121 0.000 0.898 175 D CB 1.156 41.848 40.800 -0.179 0.000 1.202 175 D HN 0.500 nan 8.370 nan 0.000 0.428 176 R N 2.078 122.554 120.500 -0.040 0.000 2.390 176 R HA 0.280 4.620 4.340 -0.001 0.000 0.291 176 R C -2.360 173.967 176.300 0.046 0.000 1.070 176 R CA -1.347 54.778 56.100 0.041 0.000 1.014 176 R CB 0.423 30.727 30.300 0.007 0.000 1.007 176 R HN 0.105 nan 8.270 nan 0.000 0.466 177 P HA -0.016 nan 4.420 nan 0.000 0.267 177 P C -1.056 176.271 177.300 0.045 0.000 1.209 177 P CA -0.040 63.105 63.100 0.076 0.000 0.763 177 P CB 0.610 32.378 31.700 0.113 0.000 0.816 178 D N 2.612 123.011 120.400 -0.002 0.000 2.447 178 D HA 0.157 4.797 4.640 -0.001 0.000 0.265 178 D C 1.344 177.590 176.300 -0.090 0.000 1.250 178 D CA -0.343 53.623 54.000 -0.055 0.000 1.046 178 D CB -0.081 40.667 40.800 -0.087 0.000 1.095 178 D HN 0.216 nan 8.370 nan 0.000 0.555 179 A N -0.206 122.491 122.820 -0.205 0.000 1.870 179 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 179 A C 0.968 178.462 177.584 -0.151 0.000 1.224 179 A CA 2.461 54.359 52.037 -0.231 0.000 0.650 179 A CB -1.581 17.186 19.000 -0.389 0.000 0.836 179 A HN 0.852 nan 8.150 nan 0.000 0.454 180 H N -1.374 117.726 119.070 0.050 0.000 2.486 180 H HA 0.649 5.204 4.556 -0.001 0.000 0.239 180 H C -0.347 175.023 175.328 0.070 0.000 1.480 180 H CA -0.478 55.605 56.048 0.058 0.000 1.324 180 H CB -0.170 29.622 29.762 0.051 0.000 1.486 180 H HN 0.356 nan 8.280 nan 0.000 0.544 181 S N 1.163 116.969 115.700 0.178 0.000 2.588 181 S HA 0.959 5.428 4.470 -0.001 0.000 0.275 181 S C -0.953 173.738 174.600 0.152 0.000 1.130 181 S CA -0.376 57.925 58.200 0.170 0.000 0.855 181 S CB 2.216 65.487 63.200 0.119 0.000 1.116 181 S HN 1.057 nan 8.310 nan 0.000 0.472 182 A N 0.950 123.873 122.820 0.171 0.000 2.612 182 A HA 0.934 5.253 4.320 -0.001 0.000 0.293 182 A C -0.572 177.122 177.584 0.182 0.000 1.075 182 A CA -0.307 51.822 52.037 0.153 0.000 0.680 182 A CB 1.215 20.296 19.000 0.135 0.000 1.279 182 A HN 2.203 nan 8.150 nan 0.000 0.411 183 S N -0.373 115.423 115.700 0.160 0.000 2.564 183 S HA 0.946 5.415 4.470 -0.001 0.000 0.274 183 S C -0.575 174.117 174.600 0.154 0.000 1.124 183 S CA -0.053 58.254 58.200 0.178 0.000 0.869 183 S CB 1.659 64.970 63.200 0.186 0.000 1.105 183 S HN 2.487 nan 8.310 nan 0.000 0.472 184 A N 1.346 124.258 122.820 0.155 0.000 2.539 184 A HA 0.899 5.219 4.320 -0.001 0.000 0.296 184 A C -1.687 176.008 177.584 0.185 0.000 1.073 184 A CA -0.725 51.395 52.037 0.137 0.000 0.700 184 A CB 1.455 20.494 19.000 0.065 0.000 1.296 184 A HN 1.438 nan 8.150 nan 0.000 0.405 185 F N 0.654 120.614 119.950 0.016 0.000 2.581 185 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 185 F C -1.899 173.917 175.800 0.028 0.000 1.113 185 F CA -0.633 57.366 58.000 -0.001 0.000 0.935 185 F CB 1.791 40.792 39.000 0.002 0.000 1.232 185 F HN 0.655 nan 8.300 nan 0.000 0.445 186 Y N 5.545 125.296 120.300 -0.915 0.000 2.373 186 Y HA 0.412 4.961 4.550 -0.001 0.000 0.336 186 Y C -1.274 174.123 175.900 -0.840 0.000 0.979 186 Y CA -1.003 56.714 58.100 -0.637 0.000 1.080 186 Y CB 1.412 39.617 38.460 -0.426 0.000 1.190 186 Y HN 0.645 nan 8.280 nan 0.000 0.446 187 K N 7.068 126.871 120.400 -0.995 0.000 2.268 187 K HA 0.417 4.737 4.320 -0.001 0.000 0.276 187 K C -1.691 174.583 176.600 -0.543 0.000 1.080 187 K CA -0.756 55.176 56.287 -0.592 0.000 0.910 187 K CB 0.519 32.881 32.500 -0.229 0.000 1.163 187 K HN 0.680 nan 8.250 nan 0.000 0.465 188 L N 4.583 125.673 121.223 -0.222 0.000 2.278 188 L HA 0.576 4.915 4.340 -0.001 0.000 0.287 188 L C -1.086 175.772 176.870 -0.020 0.000 1.072 188 L CA 0.435 55.266 54.840 -0.014 0.000 0.819 188 L CB 0.677 42.818 42.059 0.135 0.000 1.176 188 L HN 0.795 nan 8.230 nan 0.000 0.435 189 A N 4.463 127.267 122.820 -0.028 0.000 2.610 189 A HA 0.543 4.862 4.320 -0.001 0.000 0.291 189 A C 0.347 177.921 177.584 -0.016 0.000 1.086 189 A CA -0.633 51.392 52.037 -0.021 0.000 0.677 189 A CB 1.095 20.067 19.000 -0.046 0.000 1.278 189 A HN 0.600 nan 8.150 nan 0.000 0.414 190 K N -0.009 120.380 120.400 -0.019 0.000 2.211 190 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 190 K C 0.859 177.445 176.600 -0.023 0.000 1.050 190 K CA 1.868 58.142 56.287 -0.022 0.000 0.945 190 K CB -0.097 32.386 32.500 -0.028 0.000 0.732 190 K HN 0.675 nan 8.250 nan 0.000 0.451 191 R N -1.490 118.993 120.500 -0.028 0.000 2.799 191 R HA 0.363 4.703 4.340 -0.001 0.000 0.270 191 R C -0.563 175.716 176.300 -0.036 0.000 1.010 191 R CA -0.949 55.134 56.100 -0.027 0.000 0.916 191 R CB 0.791 31.077 30.300 -0.024 0.000 1.228 191 R HN -0.288 nan 8.270 nan 0.000 0.469 192 K N 0.472 120.852 120.400 -0.033 0.000 2.522 192 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 192 K C -0.251 176.324 176.600 -0.042 0.000 1.026 192 K CA 0.251 56.513 56.287 -0.041 0.000 1.119 192 K CB 0.300 32.782 32.500 -0.030 0.000 0.856 192 K HN 0.475 nan 8.250 nan 0.000 0.513 193 S N -0.245 115.432 115.700 -0.039 0.000 2.558 193 S HA 0.232 4.701 4.470 -0.001 0.000 0.277 193 S C -0.727 173.851 174.600 -0.035 0.000 1.143 193 S CA -0.757 57.420 58.200 -0.038 0.000 0.865 193 S CB 0.600 63.783 63.200 -0.028 0.000 1.102 193 S HN 0.284 nan 8.310 nan 0.000 0.454 194 L N 0.697 121.896 121.223 -0.039 0.000 3.660 194 L HA -0.210 4.129 4.340 -0.001 0.000 0.440 194 L C 0.217 177.067 176.870 -0.033 0.000 1.262 194 L CA 0.828 55.648 54.840 -0.033 0.000 0.837 194 L CB -1.780 40.266 42.059 -0.023 0.000 1.689 194 L HN 0.714 nan 8.230 nan 0.000 0.890 195 A N 0.248 123.044 122.820 -0.040 0.000 2.355 195 A HA 0.863 5.182 4.320 -0.001 0.000 0.324 195 A C -0.179 177.384 177.584 -0.034 0.000 1.117 195 A CA -0.525 51.491 52.037 -0.035 0.000 0.785 195 A CB 1.168 20.144 19.000 -0.040 0.000 1.254 195 A HN 0.247 nan 8.150 nan 0.000 0.453 196 I N 1.703 122.258 120.570 -0.024 0.000 2.365 196 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 196 I C 0.569 176.682 176.117 -0.008 0.000 1.004 196 I CA -0.136 61.154 61.300 -0.016 0.000 1.311 196 I CB 1.656 39.648 38.000 -0.012 0.000 1.401 196 I HN 0.582 nan 8.210 nan 0.000 0.491 197 S N 4.136 119.837 115.700 0.003 0.000 2.549 197 S HA 0.054 4.524 4.470 -0.001 0.000 0.286 197 S C 1.117 175.734 174.600 0.027 0.000 1.314 197 S CA -0.557 57.652 58.200 0.016 0.000 1.062 197 S CB 1.329 64.558 63.200 0.049 0.000 0.865 197 S HN 0.445 nan 8.310 nan 0.000 0.498 198 V N 3.342 123.279 119.914 0.039 0.000 2.795 198 V HA 0.273 4.393 4.120 -0.001 0.000 0.243 198 V C 0.451 176.593 176.094 0.080 0.000 1.069 198 V CA 0.987 63.330 62.300 0.071 0.000 1.089 198 V CB -0.147 31.745 31.823 0.116 0.000 0.756 198 V HN 0.699 nan 8.190 nan 0.000 0.471 199 I N 0.075 120.685 120.570 0.068 0.000 2.548 199 I HA 0.501 4.670 4.170 -0.001 0.000 0.287 199 I C -0.057 176.068 176.117 0.014 0.000 1.103 199 I CA -0.274 61.068 61.300 0.070 0.000 1.049 199 I CB 1.912 39.963 38.000 0.084 0.000 1.232 199 I HN 0.155 nan 8.210 nan 0.000 0.429 200 G N 4.606 113.432 108.800 0.044 0.000 3.005 200 G HA2 0.494 4.453 3.960 -0.001 0.000 0.342 200 G HA3 0.494 4.453 3.960 -0.001 0.000 0.342 200 G C 0.187 175.046 174.900 -0.068 0.000 1.101 200 G CA -0.444 44.641 45.100 -0.026 0.000 1.225 200 G HN 0.747 nan 8.290 nan 0.000 0.462 201 G N 0.703 109.316 108.800 -0.311 0.000 2.360 201 G HA2 0.518 4.478 3.960 -0.001 0.000 0.279 201 G HA3 0.518 4.478 3.960 -0.001 0.000 0.279 201 G C 0.295 175.014 174.900 -0.301 0.000 1.189 201 G CA 0.040 44.983 45.100 -0.262 0.000 0.941 201 G HN 0.719 nan 8.290 nan 0.000 0.445 202 G N 1.126 109.938 108.800 0.021 0.000 2.513 202 G HA2 0.599 4.559 3.960 -0.001 0.000 0.317 202 G HA3 0.599 4.559 3.960 -0.001 0.000 0.317 202 G C -0.859 174.120 174.900 0.132 0.000 1.277 202 G CA -0.767 44.439 45.100 0.175 0.000 0.955 202 G HN 0.741 nan 8.290 nan 0.000 0.484 203 M N 2.258 121.922 119.600 0.105 0.000 2.378 203 M HA 0.738 5.217 4.480 -0.001 0.000 0.289 203 M C -1.311 175.110 176.300 0.201 0.000 1.136 203 M CA -0.556 54.844 55.300 0.167 0.000 0.917 203 M CB 2.259 34.926 32.600 0.111 0.000 1.669 203 M HN 0.839 nan 8.290 nan 0.000 0.461 204 A N 3.534 126.495 122.820 0.234 0.000 2.520 204 A HA 0.873 5.192 4.320 -0.001 0.000 0.298 204 A C -1.549 176.253 177.584 0.364 0.000 1.051 204 A CA -0.465 51.767 52.037 0.326 0.000 0.690 204 A CB 1.663 20.939 19.000 0.461 0.000 1.281 204 A HN 1.410 nan 8.150 nan 0.000 0.402 205 V N -1.339 118.818 119.914 0.404 0.000 3.188 205 V HA 0.852 4.972 4.120 -0.001 0.000 0.305 205 V C -0.985 175.354 176.094 0.408 0.000 1.232 205 V CA -1.096 61.454 62.300 0.417 0.000 1.043 205 V CB 1.858 33.826 31.823 0.242 0.000 1.068 205 V HN 0.903 nan 8.190 nan 0.000 0.439 206 K N 0.785 121.423 120.400 0.397 0.000 2.426 206 K HA 0.889 5.208 4.320 -0.001 0.000 0.251 206 K C -1.270 175.459 176.600 0.214 0.000 0.941 206 K CA -0.723 55.733 56.287 0.281 0.000 0.808 206 K CB 2.583 35.230 32.500 0.246 0.000 1.265 206 K HN 1.110 nan 8.250 nan 0.000 0.432 207 V N -3.211 116.806 119.914 0.172 0.000 3.078 207 V HA 0.774 4.894 4.120 -0.001 0.000 0.311 207 V C -1.047 175.034 176.094 -0.022 0.000 1.138 207 V CA -0.882 61.447 62.300 0.048 0.000 1.007 207 V CB 1.631 33.431 31.823 -0.039 0.000 1.045 207 V HN 0.879 nan 8.190 nan 0.000 0.432 208 D N 0.806 121.166 120.400 -0.067 0.000 2.441 208 D HA 0.432 5.072 4.640 -0.001 0.000 0.231 208 D C 0.573 176.790 176.300 -0.138 0.000 1.073 208 D CA 0.231 54.201 54.000 -0.051 0.000 0.850 208 D CB 0.818 41.629 40.800 0.018 0.000 1.062 208 D HN 0.854 nan 8.370 nan 0.000 0.524 209 D N 1.157 121.421 120.400 -0.228 0.000 4.253 209 D HA -0.420 4.220 4.640 -0.001 0.000 0.384 209 D C 2.314 178.538 176.300 -0.126 0.000 1.474 209 D CA 2.804 56.715 54.000 -0.149 0.000 1.346 209 D CB -1.091 39.715 40.800 0.009 0.000 0.619 209 D HN 0.883 nan 8.370 nan 0.000 0.901 210 A N 0.420 123.197 122.820 -0.071 0.000 2.139 210 A HA 0.170 4.489 4.320 -0.001 0.000 0.221 210 A C 2.045 179.590 177.584 -0.065 0.000 1.159 210 A CA 3.037 55.045 52.037 -0.048 0.000 0.662 210 A CB -0.493 18.491 19.000 -0.026 0.000 0.796 210 A HN 1.152 nan 8.150 nan 0.000 0.463 211 G N -2.740 105.995 108.800 -0.109 0.000 2.163 211 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.213 211 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.213 211 G C 0.119 174.985 174.900 -0.057 0.000 0.991 211 G CA -0.024 45.017 45.100 -0.098 0.000 0.653 211 G HN 0.873 nan 8.290 nan 0.000 0.518 212 V N 1.053 120.940 119.914 -0.045 0.000 2.637 212 V HA 0.364 4.483 4.120 -0.001 0.000 0.296 212 V C 1.618 177.717 176.094 0.007 0.000 1.046 212 V CA -0.216 62.076 62.300 -0.013 0.000 1.066 212 V CB 1.218 33.039 31.823 -0.003 0.000 0.968 212 V HN 0.596 nan 8.190 nan 0.000 0.483 213 C N 5.179 124.493 119.300 0.024 0.000 2.627 213 C HA 0.271 4.731 4.460 -0.001 0.000 0.404 213 C C 1.742 176.783 174.990 0.086 0.000 1.340 213 C CA 0.360 59.414 59.018 0.060 0.000 1.758 213 C CB -0.468 27.302 27.740 0.050 0.000 2.501 213 C HN 1.069 nan 8.230 nan 0.000 0.588 214 T N 3.956 118.592 114.554 0.137 0.000 3.034 214 T HA 0.131 4.481 4.350 -0.001 0.000 0.248 214 T C -0.355 174.509 174.700 0.273 0.000 1.040 214 T CA 0.347 62.548 62.100 0.169 0.000 1.107 214 T CB 0.092 69.055 68.868 0.160 0.000 0.932 214 T HN 0.787 nan 8.240 nan 0.000 0.474 215 W N 0.821 122.160 121.300 0.066 0.000 3.127 215 W HA 0.651 5.310 4.660 -0.001 0.000 0.330 215 W C -1.972 174.603 176.519 0.094 0.000 1.187 215 W CA -1.070 56.322 57.345 0.078 0.000 1.198 215 W CB 1.353 30.859 29.460 0.077 0.000 1.408 215 W HN 0.019 nan 8.180 nan 0.000 0.529 216 A N 3.163 125.697 122.820 -0.477 0.000 2.455 216 A HA 0.717 5.037 4.320 -0.001 0.000 0.300 216 A C -1.566 175.569 177.584 -0.748 0.000 1.040 216 A CA -0.576 51.212 52.037 -0.414 0.000 0.697 216 A CB 1.948 20.870 19.000 -0.130 0.000 1.265 216 A HN 0.521 nan 8.150 nan 0.000 0.407 217 S N 1.780 117.186 115.700 -0.490 0.000 2.672 217 S HA 0.732 5.202 4.470 -0.001 0.000 0.291 217 S C -1.022 173.627 174.600 0.082 0.000 1.145 217 S CA -0.407 57.611 58.200 -0.303 0.000 1.013 217 S CB 0.249 63.227 63.200 -0.370 0.000 1.017 217 S HN 0.593 nan 8.310 nan 0.000 0.487 218 M N 5.257 124.998 119.600 0.236 0.000 2.151 218 M HA 0.553 5.032 4.480 -0.001 0.000 0.290 218 M C -0.625 176.046 176.300 0.619 0.000 0.965 218 M CA -0.634 54.970 55.300 0.506 0.000 0.930 218 M CB 1.938 34.818 32.600 0.467 0.000 1.560 218 M HN 0.333 nan 8.290 nan 0.000 0.438 219 R N 1.179 122.061 120.500 0.637 0.000 2.670 219 R HA 0.652 4.992 4.340 -0.001 0.000 0.289 219 R C -0.099 176.562 176.300 0.601 0.000 0.965 219 R CA -0.747 55.627 56.100 0.457 0.000 0.899 219 R CB 2.220 32.689 30.300 0.283 0.000 1.173 219 R HN 0.918 nan 8.270 nan 0.000 0.456 220 G N 0.876 109.869 108.800 0.322 0.000 3.288 220 G HA2 0.349 4.309 3.960 -0.001 0.000 0.337 220 G HA3 0.349 4.309 3.960 -0.001 0.000 0.337 220 G C 0.265 175.278 174.900 0.188 0.000 1.142 220 G CA -0.444 44.886 45.100 0.383 0.000 1.304 220 G HN 0.600 nan 8.290 nan 0.000 0.475 221 G N -0.332 108.599 108.800 0.218 0.000 2.305 221 G HA2 0.318 4.277 3.960 -0.001 0.000 0.243 221 G HA3 0.318 4.277 3.960 -0.001 0.000 0.243 221 G C 1.069 176.037 174.900 0.112 0.000 1.288 221 G CA 0.667 45.867 45.100 0.166 0.000 0.901 221 G HN 1.428 nan 8.290 nan 0.000 0.516 222 C N 1.059 120.397 119.300 0.063 0.000 4.933 222 C HA -0.164 4.295 4.460 -0.001 0.000 0.249 222 C C 1.427 176.430 174.990 0.022 0.000 1.406 222 C CA 0.640 59.676 59.018 0.031 0.000 1.505 222 C CB -2.034 25.734 27.740 0.046 0.000 1.870 222 C HN 0.752 nan 8.230 nan 0.000 0.651 223 I N 0.899 121.485 120.570 0.026 0.000 3.805 223 I HA 0.512 4.681 4.170 -0.001 0.000 0.337 223 I C 0.998 177.096 176.117 -0.032 0.000 1.539 223 I CA 0.795 62.104 61.300 0.014 0.000 1.176 223 I CB -0.108 37.924 38.000 0.053 0.000 1.248 223 I HN 0.628 nan 8.210 nan 0.000 0.437 224 G N 0.607 109.376 108.800 -0.052 0.000 2.368 224 G HA2 0.195 4.155 3.960 -0.001 0.000 0.293 224 G HA3 0.195 4.155 3.960 -0.001 0.000 0.293 224 G C -0.051 174.761 174.900 -0.147 0.000 1.467 224 G CA -0.718 44.332 45.100 -0.083 0.000 0.804 224 G HN -0.021 nan 8.290 nan 0.000 0.535 225 R N -0.853 119.504 120.500 -0.239 0.000 2.103 225 R HA 0.011 4.350 4.340 -0.001 0.000 0.242 225 R C 0.117 176.020 176.300 -0.662 0.000 1.142 225 R CA 1.692 57.499 56.100 -0.488 0.000 0.960 225 R CB -0.602 29.304 30.300 -0.657 0.000 0.858 225 R HN 0.491 nan 8.270 nan 0.000 0.439 226 Y N -1.369 118.853 120.300 -0.130 0.000 2.598 226 Y HA 0.461 5.011 4.550 -0.001 0.000 0.340 226 Y C -2.059 173.791 175.900 -0.084 0.000 1.038 226 Y CA -3.453 54.532 58.100 -0.191 0.000 1.100 226 Y CB 0.597 38.948 38.460 -0.182 0.000 1.281 226 Y HN -0.104 nan 8.280 nan 0.000 0.488 227 P HA -0.076 nan 4.420 nan 0.000 0.258 227 P C -0.598 176.725 177.300 0.039 0.000 1.172 227 P CA 0.147 63.308 63.100 0.101 0.000 0.762 227 P CB 0.218 32.018 31.700 0.167 0.000 0.764 228 L N 5.337 126.514 121.223 -0.078 0.000 2.562 228 L HA 0.008 4.347 4.340 -0.001 0.000 0.271 228 L C 0.232 176.854 176.870 -0.414 0.000 1.167 228 L CA 0.266 54.940 54.840 -0.277 0.000 0.917 228 L CB -0.924 40.862 42.059 -0.455 0.000 1.187 228 L HN 0.434 nan 8.230 nan 0.000 0.482 229 H N 5.691 124.565 119.070 -0.327 0.000 3.015 229 H HA 0.108 4.663 4.556 -0.001 0.000 0.268 229 H C -0.577 174.583 175.328 -0.279 0.000 1.113 229 H CA -0.578 55.342 56.048 -0.215 0.000 1.479 229 H CB 0.254 29.977 29.762 -0.066 0.000 1.493 229 H HN 0.604 nan 8.280 nan 0.000 0.486 230 F N 5.653 125.693 119.950 0.151 0.000 2.669 230 F HA 0.094 4.621 4.527 -0.001 0.000 0.353 230 F C 1.729 177.465 175.800 -0.107 0.000 1.192 230 F CA -0.197 57.782 58.000 -0.034 0.000 1.317 230 F CB -0.129 38.824 39.000 -0.078 0.000 1.652 230 F HN 0.589 nan 8.300 nan 0.000 0.608 231 K N 0.720 120.952 120.400 -0.281 0.000 2.001 231 K HA -0.293 4.027 4.320 -0.001 0.000 0.214 231 K C 2.207 178.740 176.600 -0.111 0.000 1.050 231 K CA 1.934 57.992 56.287 -0.382 0.000 0.934 231 K CB -0.094 32.031 32.500 -0.625 0.000 0.718 231 K HN 0.523 nan 8.250 nan 0.000 0.443 232 Q N -0.204 119.552 119.800 -0.074 0.000 2.112 232 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 232 Q C 1.856 177.850 176.000 -0.011 0.000 0.987 232 Q CA 1.882 57.667 55.803 -0.031 0.000 0.858 232 Q CB -0.227 28.503 28.738 -0.014 0.000 0.905 232 Q HN 0.459 nan 8.270 nan 0.000 0.420 233 A N 0.669 123.497 122.820 0.012 0.000 1.902 233 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 233 A C 1.777 179.367 177.584 0.009 0.000 1.181 233 A CA 1.680 53.716 52.037 -0.001 0.000 0.623 233 A CB -0.540 18.442 19.000 -0.030 0.000 0.818 233 A HN 0.580 nan 8.150 nan 0.000 0.443 234 E N -0.082 120.134 120.200 0.027 0.000 2.051 234 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 234 E C 1.920 178.510 176.600 -0.017 0.000 0.991 234 E CA 1.417 57.818 56.400 0.002 0.000 0.799 234 E CB -0.282 29.412 29.700 -0.009 0.000 0.748 234 E HN 0.735 nan 8.360 nan 0.000 0.449 235 E N 0.393 120.583 120.200 -0.015 0.000 2.209 235 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 235 E C 1.973 178.567 176.600 -0.010 0.000 0.993 235 E CA 0.852 57.246 56.400 -0.011 0.000 0.819 235 E CB -0.103 29.590 29.700 -0.012 0.000 0.745 235 E HN 0.307 nan 8.360 nan 0.000 0.477 236 M N 0.065 119.656 119.600 -0.015 0.000 2.319 236 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 236 M C 1.967 178.253 176.300 -0.024 0.000 1.068 236 M CA 1.079 56.366 55.300 -0.021 0.000 1.118 236 M CB 0.094 32.676 32.600 -0.029 0.000 1.395 236 M HN 0.147 nan 8.290 nan 0.000 0.435 237 L N -0.795 120.416 121.223 -0.020 0.000 2.202 237 L HA 0.046 4.385 4.340 -0.001 0.000 0.205 237 L C 0.766 177.636 176.870 0.000 0.000 1.083 237 L CA -0.110 54.719 54.840 -0.018 0.000 0.790 237 L CB -0.197 41.856 42.059 -0.010 0.000 0.942 237 L HN -0.049 nan 8.230 nan 0.000 0.452 238 V N 1.414 121.332 119.914 0.008 0.000 2.493 238 V HA 0.232 4.352 4.120 -0.001 0.000 0.292 238 V C 1.200 177.308 176.094 0.022 0.000 1.016 238 V CA 1.123 63.440 62.300 0.028 0.000 1.097 238 V CB 0.060 31.902 31.823 0.032 0.000 0.947 238 V HN 0.647 nan 8.190 nan 0.000 0.479 239 G N 3.016 111.833 108.800 0.027 0.000 2.184 239 G HA2 0.161 4.120 3.960 -0.001 0.000 0.206 239 G HA3 0.161 4.120 3.960 -0.001 0.000 0.206 239 G C 0.058 174.963 174.900 0.007 0.000 0.995 239 G CA -0.014 45.097 45.100 0.018 0.000 0.651 239 G HN 1.653 nan 8.290 nan 0.000 0.511 240 A N -0.601 122.220 122.820 0.003 0.000 2.594 240 A HA 0.931 5.251 4.320 -0.001 0.000 0.291 240 A C -3.041 174.536 177.584 -0.011 0.000 1.105 240 A CA -1.133 50.899 52.037 -0.008 0.000 0.694 240 A CB 1.242 20.232 19.000 -0.017 0.000 1.291 240 A HN 0.056 nan 8.150 nan 0.000 0.410 241 P HA 0.355 nan 4.420 nan 0.000 0.271 241 P C -0.985 176.298 177.300 -0.029 0.000 1.233 241 P CA -0.031 63.057 63.100 -0.021 0.000 0.789 241 P CB 0.367 32.054 31.700 -0.023 0.000 0.951 242 L N 1.334 122.542 121.223 -0.025 0.000 2.276 242 L HA 0.470 4.810 4.340 -0.001 0.000 0.286 242 L C 0.542 177.384 176.870 -0.047 0.000 1.024 242 L CA -0.041 54.777 54.840 -0.038 0.000 0.826 242 L CB 1.119 43.172 42.059 -0.009 0.000 1.211 242 L HN 0.361 nan 8.230 nan 0.000 0.422 243 T N 1.969 116.476 114.554 -0.079 0.000 2.896 243 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 243 T C 1.142 175.769 174.700 -0.122 0.000 1.108 243 T CA -0.649 61.407 62.100 -0.073 0.000 1.004 243 T CB 1.460 70.294 68.868 -0.057 0.000 1.159 243 T HN 0.394 nan 8.240 nan 0.000 0.499 244 M N 1.630 121.176 119.600 -0.089 0.000 2.082 244 M HA -0.109 4.371 4.480 -0.001 0.000 0.258 244 M C 2.109 178.322 176.300 -0.145 0.000 1.069 244 M CA 2.190 57.427 55.300 -0.105 0.000 1.102 244 M CB -1.267 31.317 32.600 -0.026 0.000 1.336 244 M HN 0.894 nan 8.290 nan 0.000 0.404 245 E N -2.108 118.033 120.200 -0.098 0.000 2.204 245 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 245 E C 1.844 178.370 176.600 -0.124 0.000 0.989 245 E CA 1.717 58.063 56.400 -0.091 0.000 0.824 245 E CB -0.624 29.041 29.700 -0.058 0.000 0.756 245 E HN 0.392 nan 8.360 nan 0.000 0.477 246 T N -0.096 114.371 114.554 -0.145 0.000 2.942 246 T HA 0.050 4.399 4.350 -0.001 0.000 0.265 246 T C 1.764 176.321 174.700 -0.239 0.000 1.062 246 T CA 0.857 62.868 62.100 -0.149 0.000 1.139 246 T CB -0.084 68.715 68.868 -0.115 0.000 0.883 246 T HN 0.153 nan 8.240 nan 0.000 0.468 247 M N 0.259 119.613 119.600 -0.411 0.000 2.236 247 M HA 0.078 4.558 4.480 -0.001 0.000 0.266 247 M C 2.210 178.045 176.300 -0.776 0.000 1.070 247 M CA 1.314 56.131 55.300 -0.806 0.000 1.137 247 M CB -0.191 31.532 32.600 -1.460 0.000 1.378 247 M HN 0.259 nan 8.290 nan 0.000 0.426 248 E N 0.840 120.758 120.200 -0.470 0.000 2.204 248 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 248 E C 2.024 178.589 176.600 -0.059 0.000 0.989 248 E CA 0.994 57.339 56.400 -0.091 0.000 0.824 248 E CB -0.143 29.549 29.700 -0.013 0.000 0.756 248 E HN 0.483 nan 8.360 nan 0.000 0.477 249 A N 1.376 124.130 122.820 -0.109 0.000 2.076 249 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 249 A C 2.369 179.917 177.584 -0.060 0.000 1.160 249 A CA 1.889 53.882 52.037 -0.074 0.000 0.653 249 A CB -0.827 18.126 19.000 -0.079 0.000 0.801 249 A HN 0.380 nan 8.150 nan 0.000 0.455 250 T N -3.403 111.112 114.554 -0.066 0.000 3.067 250 T HA 0.065 4.414 4.350 -0.001 0.000 0.261 250 T C 1.583 176.257 174.700 -0.044 0.000 1.110 250 T CA 0.741 62.812 62.100 -0.049 0.000 1.113 250 T CB -0.292 68.550 68.868 -0.044 0.000 0.917 250 T HN 0.050 nan 8.240 nan 0.000 0.499 251 L N 2.372 123.596 121.223 0.003 0.000 1.997 251 L HA 0.045 4.384 4.340 -0.001 0.000 0.216 251 L C -0.528 176.317 176.870 -0.043 0.000 1.074 251 L CA 1.719 56.551 54.840 -0.012 0.000 0.763 251 L CB -1.693 40.390 42.059 0.040 0.000 0.890 251 L HN 0.232 nan 8.230 nan 0.000 0.434 252 P HA -0.129 nan 4.420 nan 0.000 0.220 252 P C 1.909 179.213 177.300 0.006 0.000 1.148 252 P CA 0.947 64.021 63.100 -0.044 0.000 0.803 252 P CB 0.078 31.738 31.700 -0.067 0.000 0.782 253 I N -1.289 119.268 120.570 -0.022 0.000 2.286 253 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 253 I C 2.253 178.356 176.117 -0.024 0.000 1.104 253 I CA 1.357 62.650 61.300 -0.011 0.000 1.397 253 I CB -1.468 36.513 38.000 -0.031 0.000 1.072 253 I HN -0.004 nan 8.210 nan 0.000 0.417 254 L N -0.156 120.967 121.223 -0.166 0.000 2.046 254 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 254 L C 2.772 179.589 176.870 -0.088 0.000 1.077 254 L CA 1.497 56.116 54.840 -0.368 0.000 0.747 254 L CB -1.102 40.486 42.059 -0.785 0.000 0.896 254 L HN 0.363 nan 8.230 nan 0.000 0.432 255 H N 1.133 120.126 119.070 -0.129 0.000 2.251 255 H HA -0.226 4.329 4.556 -0.001 0.000 0.294 255 H C 1.732 177.079 175.328 0.032 0.000 1.078 255 H CA 2.461 58.474 56.048 -0.059 0.000 1.246 255 H CB -0.149 29.577 29.762 -0.060 0.000 1.358 255 H HN 0.297 nan 8.280 nan 0.000 0.488 256 D N -0.439 120.164 120.400 0.339 0.000 2.133 256 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 256 D C 2.243 178.630 176.300 0.145 0.000 0.997 256 D CA 2.252 56.411 54.000 0.265 0.000 0.840 256 D CB -0.869 40.044 40.800 0.188 0.000 0.947 256 D HN 0.541 nan 8.370 nan 0.000 0.452 257 T N -0.721 113.913 114.554 0.134 0.000 2.995 257 T HA -0.046 4.303 4.350 -0.001 0.000 0.269 257 T C 1.986 176.763 174.700 0.129 0.000 1.091 257 T CA 0.675 62.852 62.100 0.129 0.000 1.128 257 T CB -0.226 68.742 68.868 0.168 0.000 0.891 257 T HN -0.053 nan 8.240 nan 0.000 0.492 258 V N 0.394 120.398 119.914 0.150 0.000 2.379 258 V HA -0.022 4.098 4.120 -0.001 0.000 0.245 258 V C 2.288 178.439 176.094 0.095 0.000 1.044 258 V CA 1.463 63.827 62.300 0.105 0.000 1.036 258 V CB -0.843 31.011 31.823 0.051 0.000 0.664 258 V HN 0.522 nan 8.190 nan 0.000 0.453 259 Y N 1.156 121.390 120.300 -0.111 0.000 2.293 259 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 259 Y C 2.298 178.169 175.900 -0.048 0.000 1.137 259 Y CA 1.646 59.682 58.100 -0.107 0.000 1.202 259 Y CB -0.497 37.869 38.460 -0.157 0.000 0.990 259 Y HN 0.492 nan 8.280 nan 0.000 0.537 260 D N -1.015 119.428 120.400 0.071 0.000 2.106 260 D HA -0.135 4.504 4.640 -0.001 0.000 0.203 260 D C 1.970 178.264 176.300 -0.010 0.000 0.977 260 D CA 1.439 55.427 54.000 -0.021 0.000 0.844 260 D CB -0.008 40.788 40.800 -0.007 0.000 1.002 260 D HN 0.067 nan 8.370 nan 0.000 0.461 261 M N 0.264 119.868 119.600 0.006 0.000 2.394 261 M HA 0.178 4.657 4.480 -0.001 0.000 0.264 261 M C 1.619 177.915 176.300 -0.006 0.000 1.073 261 M CA 0.642 55.935 55.300 -0.012 0.000 1.111 261 M CB -0.751 31.829 32.600 -0.034 0.000 1.401 261 M HN 0.164 nan 8.290 nan 0.000 0.448 262 A N -0.481 122.353 122.820 0.023 0.000 2.500 262 A HA 0.152 4.471 4.320 -0.001 0.000 0.267 262 A C 1.939 179.558 177.584 0.058 0.000 1.290 262 A CA -0.185 51.869 52.037 0.028 0.000 0.928 262 A CB -0.586 18.432 19.000 0.031 0.000 1.066 262 A HN 0.414 nan 8.150 nan 0.000 0.516 263 R N 0.175 120.704 120.500 0.049 0.000 2.159 263 R HA -0.261 4.078 4.340 -0.001 0.000 0.252 263 R C 1.683 178.010 176.300 0.045 0.000 1.144 263 R CA 2.328 58.453 56.100 0.041 0.000 0.961 263 R CB -0.253 30.029 30.300 -0.030 0.000 0.877 263 R HN 0.445 nan 8.270 nan 0.000 0.444 264 A N 0.775 123.606 122.820 0.019 0.000 2.251 264 A HA 0.133 4.453 4.320 -0.001 0.000 0.209 264 A C -0.023 177.570 177.584 0.014 0.000 1.187 264 A CA -0.233 51.811 52.037 0.012 0.000 0.823 264 A CB -0.007 18.990 19.000 -0.005 0.000 0.846 264 A HN 0.124 nan 8.150 nan 0.000 0.486 265 R N 0.649 121.163 120.500 0.022 0.000 2.543 265 R HA 0.157 4.497 4.340 -0.001 0.000 0.277 265 R C -1.670 174.647 176.300 0.028 0.000 1.074 265 R CA -1.775 54.335 56.100 0.017 0.000 1.076 265 R CB -0.138 30.173 30.300 0.018 0.000 0.993 265 R HN 0.191 nan 8.270 nan 0.000 0.459 266 P HA -0.064 nan 4.420 nan 0.000 0.218 266 P C 0.180 177.500 177.300 0.032 0.000 1.149 266 P CA 1.059 64.172 63.100 0.022 0.000 0.817 266 P CB 0.374 32.080 31.700 0.011 0.000 0.785 267 S N -0.717 115.010 115.700 0.045 0.000 2.601 267 S HA 0.106 4.575 4.470 -0.001 0.000 0.244 267 S C 1.462 176.105 174.600 0.070 0.000 1.001 267 S CA -0.375 57.871 58.200 0.077 0.000 0.984 267 S CB -0.296 62.977 63.200 0.121 0.000 0.842 267 S HN -0.087 nan 8.310 nan 0.000 0.474 268 V N 2.171 122.103 119.914 0.030 0.000 2.324 268 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 268 V C 1.798 177.805 176.094 -0.145 0.000 1.060 268 V CA 1.919 64.207 62.300 -0.021 0.000 1.042 268 V CB -0.392 31.466 31.823 0.059 0.000 0.650 268 V HN 0.614 nan 8.190 nan 0.000 0.450 269 L N -1.185 119.962 121.223 -0.127 0.000 2.131 269 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 269 L C 2.405 179.212 176.870 -0.104 0.000 1.092 269 L CA 2.298 57.017 54.840 -0.201 0.000 0.759 269 L CB -0.676 41.327 42.059 -0.093 0.000 0.903 269 L HN 0.609 nan 8.230 nan 0.000 0.435 270 Y N 0.779 121.011 120.300 -0.112 0.000 2.231 270 Y HA -0.087 4.462 4.550 -0.001 0.000 0.294 270 Y C 2.445 178.301 175.900 -0.074 0.000 1.120 270 Y CA 1.076 59.131 58.100 -0.077 0.000 1.141 270 Y CB -0.061 38.371 38.460 -0.046 0.000 1.022 270 Y HN -0.079 nan 8.280 nan 0.000 0.523 271 K N 1.032 121.232 120.400 -0.333 0.000 2.147 271 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 271 K C 1.941 178.352 176.600 -0.314 0.000 1.049 271 K CA 1.640 57.695 56.287 -0.385 0.000 0.936 271 K CB -0.208 32.223 32.500 -0.115 0.000 0.722 271 K HN 0.488 nan 8.250 nan 0.000 0.446 272 K N 0.679 120.894 120.400 -0.309 0.000 2.362 272 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 272 K C 1.219 177.656 176.600 -0.271 0.000 1.046 272 K CA 1.109 57.178 56.287 -0.364 0.000 0.952 272 K CB 0.190 32.297 32.500 -0.654 0.000 0.753 272 K HN 0.025 nan 8.250 nan 0.000 0.466 273 E N 1.507 121.547 120.200 -0.266 0.000 2.057 273 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 273 E C 2.301 178.765 176.600 -0.227 0.000 0.959 273 E CA 1.371 57.671 56.400 -0.167 0.000 0.828 273 E CB -0.425 29.194 29.700 -0.135 0.000 0.800 273 E HN 0.424 nan 8.360 nan 0.000 0.460 274 S N 1.497 116.939 115.700 -0.431 0.000 2.420 274 S HA -0.135 4.334 4.470 -0.001 0.000 0.237 274 S C 2.158 176.631 174.600 -0.211 0.000 1.023 274 S CA 1.266 59.244 58.200 -0.371 0.000 0.991 274 S CB -0.716 62.071 63.200 -0.688 0.000 0.792 274 S HN 0.081 nan 8.310 nan 0.000 0.488 275 V N 1.497 121.297 119.914 -0.191 0.000 2.720 275 V HA -0.184 3.935 4.120 -0.001 0.000 0.256 275 V C 2.433 178.484 176.094 -0.072 0.000 1.082 275 V CA 2.130 64.388 62.300 -0.070 0.000 1.101 275 V CB -0.670 31.104 31.823 -0.082 0.000 0.693 275 V HN 0.621 nan 8.190 nan 0.000 0.479 276 Q N -0.417 119.312 119.800 -0.119 0.000 2.137 276 Q HA -0.003 4.336 4.340 -0.001 0.000 0.198 276 Q C 2.238 178.174 176.000 -0.108 0.000 0.960 276 Q CA 1.307 57.049 55.803 -0.103 0.000 0.847 276 Q CB -0.416 28.282 28.738 -0.068 0.000 0.915 276 Q HN 0.711 nan 8.270 nan 0.000 0.448 277 G N 0.274 109.002 108.800 -0.120 0.000 2.408 277 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 277 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 277 G C 1.504 176.253 174.900 -0.252 0.000 1.150 277 G CA 0.518 45.528 45.100 -0.150 0.000 0.776 277 G HN 0.153 nan 8.290 nan 0.000 0.542 278 V N 0.305 120.083 119.914 -0.226 0.000 2.233 278 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 278 V C 2.465 178.286 176.094 -0.455 0.000 1.050 278 V CA 1.757 63.853 62.300 -0.341 0.000 1.010 278 V CB -0.622 31.139 31.823 -0.103 0.000 0.637 278 V HN 0.373 nan 8.190 nan 0.000 0.444 279 F N 0.071 119.717 119.950 -0.506 0.000 2.365 279 F HA -0.109 4.417 4.527 -0.002 0.000 0.300 279 F C 2.352 177.400 175.800 -1.253 0.000 1.090 279 F CA 1.322 58.841 58.000 -0.801 0.000 1.408 279 F CB -0.236 38.285 39.000 -0.798 0.000 1.060 279 F HN 0.066 nan 8.300 nan 0.000 0.534 280 K N 0.344 120.362 120.400 -0.636 0.000 2.057 280 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 280 K C 1.926 178.355 176.600 -0.286 0.000 1.049 280 K CA 1.318 57.385 56.287 -0.366 0.000 0.931 280 K CB -0.158 32.276 32.500 -0.111 0.000 0.714 280 K HN 0.238 nan 8.250 nan 0.000 0.440 281 K N 0.820 120.995 120.400 -0.375 0.000 2.097 281 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 281 K C 2.106 178.548 176.600 -0.264 0.000 1.050 281 K CA 0.949 57.041 56.287 -0.325 0.000 0.938 281 K CB -0.070 32.093 32.500 -0.561 0.000 0.718 281 K HN 0.076 nan 8.250 nan 0.000 0.442 282 L N -0.035 120.943 121.223 -0.409 0.000 2.046 282 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 282 L C 2.210 179.037 176.870 -0.072 0.000 1.077 282 L CA 1.033 55.686 54.840 -0.312 0.000 0.747 282 L CB -0.517 41.188 42.059 -0.590 0.000 0.896 282 L HN 0.079 nan 8.230 nan 0.000 0.432 283 F N -0.171 119.751 119.950 -0.046 0.000 2.095 283 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 283 F C 2.528 178.324 175.800 -0.007 0.000 1.104 283 F CA 0.870 58.868 58.000 -0.003 0.000 1.232 283 F CB -1.498 37.505 39.000 0.006 0.000 0.987 283 F HN -0.204 nan 8.300 nan 0.000 0.475 284 V N 0.254 120.262 119.914 0.158 0.000 2.255 284 V HA -0.340 3.780 4.120 -0.001 0.000 0.247 284 V C 2.138 178.273 176.094 0.069 0.000 1.051 284 V CA 2.346 64.697 62.300 0.085 0.000 1.018 284 V CB -0.760 31.082 31.823 0.031 0.000 0.641 284 V HN 0.193 nan 8.190 nan 0.000 0.445 285 D N -0.408 120.022 120.400 0.050 0.000 2.106 285 D HA -0.185 4.454 4.640 -0.001 0.000 0.191 285 D C 2.043 178.388 176.300 0.075 0.000 0.997 285 D CA 1.505 55.538 54.000 0.055 0.000 0.834 285 D CB -0.147 40.680 40.800 0.046 0.000 0.956 285 D HN 0.238 nan 8.370 nan 0.000 0.448 286 I N 0.213 120.843 120.570 0.100 0.000 2.163 286 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 286 I C 2.401 178.579 176.117 0.101 0.000 1.085 286 I CA 0.827 62.198 61.300 0.118 0.000 1.347 286 I CB -1.018 37.079 38.000 0.162 0.000 1.044 286 I HN 0.191 nan 8.210 nan 0.000 0.408 287 L N 1.105 122.386 121.223 0.096 0.000 2.017 287 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 287 L C 1.949 178.854 176.870 0.057 0.000 1.073 287 L CA 1.963 56.845 54.840 0.070 0.000 0.745 287 L CB -0.795 41.302 42.059 0.063 0.000 0.894 287 L HN 0.173 nan 8.230 nan 0.000 0.432 288 D N -1.281 119.151 120.400 0.054 0.000 2.178 288 D HA -0.180 4.459 4.640 -0.001 0.000 0.202 288 D C 2.221 178.546 176.300 0.041 0.000 0.974 288 D CA 0.916 54.941 54.000 0.041 0.000 0.841 288 D CB -0.020 40.801 40.800 0.036 0.000 0.953 288 D HN 0.475 nan 8.370 nan 0.000 0.478 289 Q N -0.302 119.528 119.800 0.050 0.000 2.083 289 Q HA 0.014 4.353 4.340 -0.001 0.000 0.198 289 Q C 2.157 178.195 176.000 0.062 0.000 0.969 289 Q CA 0.623 56.456 55.803 0.049 0.000 0.838 289 Q CB 0.021 28.795 28.738 0.059 0.000 0.900 289 Q HN 0.330 nan 8.270 nan 0.000 0.436 290 L N 0.298 121.565 121.223 0.074 0.000 2.376 290 L HA -0.058 4.281 4.340 -0.001 0.000 0.219 290 L C 0.784 177.695 176.870 0.069 0.000 1.133 290 L CA 0.566 55.457 54.840 0.085 0.000 0.816 290 L CB -0.047 42.062 42.059 0.084 0.000 0.933 290 L HN 0.185 nan 8.230 nan 0.000 0.449 291 E N 0.000 120.231 120.200 0.052 0.000 2.725 291 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 291 E CA 0.000 56.425 56.400 0.041 0.000 0.976 291 E CB 0.000 29.720 29.700 0.033 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440