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_G 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 EG 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 K N 1.042 121.500 120.400 0.096 0.000 2.414 2 K HA 0.165 4.485 4.320 -0.000 0.000 0.272 2 K C -1.193 175.453 176.600 0.076 0.000 0.993 2 K CA 0.171 56.522 56.287 0.107 0.000 0.964 2 K CB 0.352 32.949 32.500 0.162 0.000 0.925 2 K HN 0.569 nan 8.250 nan 0.000 0.487 3 D N 2.965 123.370 120.400 0.008 0.000 2.350 3 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 3 D C -0.760 175.552 176.300 0.020 0.000 1.119 3 D CA 0.380 54.313 54.000 -0.112 0.000 0.886 3 D CB 0.335 41.091 40.800 -0.073 0.000 1.195 3 D HN 0.366 nan 8.370 nan 0.000 0.437 4 F N -1.289 118.650 119.950 -0.019 0.000 2.703 4 F HA 0.476 5.003 4.527 -0.000 0.000 0.308 4 F C -0.701 175.070 175.800 -0.048 0.000 1.126 4 F CA -1.508 56.480 58.000 -0.020 0.000 0.959 4 F CB 0.919 39.924 39.000 0.007 0.000 1.297 4 F HN -0.029 nan 8.300 nan 0.000 0.441 5 E N 1.682 121.990 120.200 0.180 0.000 2.259 5 E HA 0.366 4.716 4.350 -0.000 0.000 0.281 5 E C -1.701 174.896 176.600 -0.004 0.000 1.037 5 E CA -0.206 56.149 56.400 -0.075 0.000 0.854 5 E CB 0.638 30.218 29.700 -0.201 0.000 1.051 5 E HN 0.564 nan 8.360 nan 0.000 0.409 6 F N 5.888 125.659 119.950 -0.299 0.000 2.388 6 F HA 0.455 4.982 4.527 -0.000 0.000 0.358 6 F C -1.417 174.144 175.800 -0.398 0.000 1.122 6 F CA -0.676 57.237 58.000 -0.145 0.000 1.056 6 F CB 0.280 39.291 39.000 0.018 0.000 1.155 6 F HN 0.343 nan 8.300 nan 0.000 0.461 7 F N 4.291 123.977 119.950 -0.439 0.000 2.492 7 F HA 0.726 5.253 4.527 -0.000 0.000 0.327 7 F C -0.033 175.429 175.800 -0.562 0.000 1.079 7 F CA -1.003 56.786 58.000 -0.353 0.000 0.967 7 F CB 2.162 41.080 39.000 -0.137 0.000 1.169 7 F HN 0.530 nan 8.300 nan 0.000 0.472 8 A N 3.772 126.518 122.820 -0.124 0.000 2.855 8 A HA 0.502 4.821 4.320 -0.000 0.000 0.313 8 A C -2.796 174.791 177.584 0.006 0.000 1.173 8 A CA -1.367 50.597 52.037 -0.122 0.000 0.753 8 A CB -0.096 18.846 19.000 -0.096 0.000 1.200 8 A HN 0.386 nan 8.150 nan 0.000 0.442 9 P HA 0.212 nan 4.420 nan 0.000 0.272 9 P C 0.149 177.459 177.300 0.017 0.000 1.223 9 P CA -0.040 63.071 63.100 0.019 0.000 0.784 9 P CB 1.481 33.182 31.700 0.003 0.000 0.923 10 K N 0.156 120.567 120.400 0.019 0.000 2.099 10 K HA 0.055 4.374 4.320 -0.000 0.000 0.203 10 K C 1.051 177.657 176.600 0.011 0.000 1.047 10 K CA 1.070 57.368 56.287 0.019 0.000 0.963 10 K CB -0.261 32.252 32.500 0.021 0.000 0.759 10 K HN 0.632 nan 8.250 nan 0.000 0.451 11 T N -1.376 113.181 114.554 0.005 0.000 2.929 11 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 11 T C 1.044 175.741 174.700 -0.005 0.000 1.014 11 T CA -0.725 61.374 62.100 -0.001 0.000 1.051 11 T CB 1.763 70.627 68.868 -0.007 0.000 1.028 11 T HN 0.016 nan 8.240 nan 0.000 0.485 12 L N 0.224 121.443 121.223 -0.006 0.000 2.131 12 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 12 L C 2.609 179.468 176.870 -0.018 0.000 1.092 12 L CA 1.577 56.412 54.840 -0.009 0.000 0.759 12 L CB -0.285 41.770 42.059 -0.006 0.000 0.903 12 L HN 0.859 nan 8.230 nan 0.000 0.435 13 E N 0.124 120.311 120.200 -0.022 0.000 2.204 13 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 13 E C 1.933 178.515 176.600 -0.031 0.000 0.989 13 E CA 1.232 57.614 56.400 -0.029 0.000 0.824 13 E CB 0.125 29.808 29.700 -0.029 0.000 0.756 13 E HN 0.520 nan 8.360 nan 0.000 0.477 14 E N -1.147 119.039 120.200 -0.024 0.000 2.190 14 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 14 E C 1.845 178.426 176.600 -0.032 0.000 0.978 14 E CA 0.598 56.982 56.400 -0.027 0.000 0.839 14 E CB -0.051 29.640 29.700 -0.015 0.000 0.787 14 E HN 0.278 nan 8.360 nan 0.000 0.473 15 A N 1.887 124.693 122.820 -0.024 0.000 1.858 15 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 15 A C 1.996 179.563 177.584 -0.028 0.000 1.190 15 A CA 1.767 53.790 52.037 -0.022 0.000 0.617 15 A CB -0.434 18.559 19.000 -0.012 0.000 0.827 15 A HN 0.146 nan 8.150 nan 0.000 0.443 16 K N -0.618 119.766 120.400 -0.028 0.000 2.127 16 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 16 K C 2.038 178.624 176.600 -0.024 0.000 1.047 16 K CA 1.197 57.467 56.287 -0.028 0.000 0.927 16 K CB -0.548 31.927 32.500 -0.042 0.000 0.716 16 K HN 0.503 nan 8.250 nan 0.000 0.450 17 G N 1.658 110.432 108.800 -0.043 0.000 2.459 17 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 17 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 17 G C 1.496 176.339 174.900 -0.094 0.000 1.183 17 G CA 0.739 45.805 45.100 -0.057 0.000 0.776 17 G HN 0.110 nan 8.290 nan 0.000 0.552 18 L N -0.081 121.075 121.223 -0.111 0.000 2.046 18 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 18 L C 2.935 179.796 176.870 -0.016 0.000 1.077 18 L CA 0.513 55.277 54.840 -0.126 0.000 0.747 18 L CB -0.495 41.488 42.059 -0.127 0.000 0.896 18 L HN 0.175 nan 8.230 nan 0.000 0.432 19 L N -0.933 120.289 121.223 -0.002 0.000 1.989 19 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 19 L C 2.743 179.617 176.870 0.007 0.000 1.071 19 L CA 1.531 56.380 54.840 0.015 0.000 0.749 19 L CB -0.655 41.404 42.059 0.000 0.000 0.890 19 L HN 0.292 nan 8.230 nan 0.000 0.431 20 H N -0.565 118.446 119.070 -0.098 0.000 2.363 20 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 20 H C 2.301 177.539 175.328 -0.149 0.000 1.074 20 H CA 1.763 57.745 56.048 -0.110 0.000 1.354 20 H CB 0.081 29.781 29.762 -0.104 0.000 1.397 20 H HN 0.235 nan 8.280 nan 0.000 0.516 21 Q N -0.546 119.103 119.800 -0.252 0.000 2.077 21 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 21 Q C 0.335 176.010 176.000 -0.542 0.000 0.989 21 Q CA 1.626 57.140 55.803 -0.480 0.000 0.853 21 Q CB 0.000 28.340 28.738 -0.665 0.000 0.907 21 Q HN 0.592 nan 8.270 nan 0.000 0.418 22 Y N -0.033 120.180 120.300 -0.145 0.000 2.867 22 Y HA 0.216 4.766 4.550 -0.000 0.000 0.351 22 Y C 1.115 176.959 175.900 -0.094 0.000 1.046 22 Y CA -0.168 57.875 58.100 -0.095 0.000 1.520 22 Y CB 0.184 38.611 38.460 -0.055 0.000 1.337 22 Y HN 0.040 nan 8.280 nan 0.000 0.525 23 K N 0.177 120.534 120.400 -0.071 0.000 2.365 23 K HA -0.094 4.226 4.320 -0.000 0.000 0.199 23 K C 0.381 176.951 176.600 -0.050 0.000 1.045 23 K CA 1.351 57.583 56.287 -0.093 0.000 0.962 23 K CB 0.265 32.655 32.500 -0.183 0.000 0.759 23 K HN 0.330 nan 8.250 nan 0.000 0.469 24 D N 0.101 120.491 120.400 -0.017 0.000 2.407 24 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 24 D C 1.600 177.936 176.300 0.061 0.000 1.083 24 D CA 0.211 54.220 54.000 0.016 0.000 0.844 24 D CB 0.639 41.437 40.800 -0.005 0.000 0.967 24 D HN 0.073 nan 8.370 nan 0.000 0.506 25 V N 1.893 121.862 119.914 0.091 0.000 2.295 25 V HA -0.028 4.092 4.120 -0.000 0.000 0.246 25 V C -1.431 174.720 176.094 0.095 0.000 1.049 25 V CA 1.269 63.629 62.300 0.099 0.000 1.024 25 V CB -0.940 30.952 31.823 0.115 0.000 0.648 25 V HN 0.097 nan 8.190 nan 0.000 0.447 26 P HA 0.471 nan 4.420 nan 0.000 0.301 26 P C -2.870 174.505 177.300 0.125 0.000 1.309 26 P CA -1.871 61.308 63.100 0.131 0.000 0.782 26 P CB 0.858 32.690 31.700 0.221 0.000 1.282 27 P HA 0.395 nan 4.420 nan 0.000 0.280 27 P C -1.378 175.989 177.300 0.112 0.000 1.272 27 P CA -0.580 62.575 63.100 0.091 0.000 0.819 27 P CB 1.078 32.827 31.700 0.081 0.000 1.122 28 A N 2.184 125.040 122.820 0.060 0.000 2.457 28 A HA 0.547 4.867 4.320 -0.000 0.000 0.283 28 A C 0.001 177.600 177.584 0.026 0.000 1.166 28 A CA -0.739 51.328 52.037 0.051 0.000 0.740 28 A CB 0.060 19.049 19.000 -0.018 0.000 1.181 28 A HN 0.399 nan 8.150 nan 0.000 0.446 29 I N 2.314 122.918 120.570 0.056 0.000 2.638 29 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 29 I C 0.030 176.168 176.117 0.035 0.000 1.088 29 I CA -0.054 61.270 61.300 0.040 0.000 1.397 29 I CB 1.205 39.236 38.000 0.053 0.000 1.414 29 I HN 0.640 nan 8.210 nan 0.000 0.566 30 I N 4.550 125.139 120.570 0.031 0.000 2.478 30 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 30 I C 0.052 176.201 176.117 0.053 0.000 1.042 30 I CA -0.127 61.203 61.300 0.050 0.000 1.067 30 I CB 1.553 39.600 38.000 0.079 0.000 1.233 30 I HN 0.782 nan 8.210 nan 0.000 0.431 31 A N 5.271 128.121 122.820 0.050 0.000 2.579 31 A HA 0.463 4.783 4.320 -0.000 0.000 0.220 31 A C 1.623 179.237 177.584 0.050 0.000 2.352 31 A CA 0.769 52.830 52.037 0.041 0.000 1.183 31 A CB -1.158 17.855 19.000 0.022 0.000 1.311 31 A HN 0.726 nan 8.150 nan 0.000 0.534 32 G N -1.777 107.049 108.800 0.044 0.000 2.408 32 G HA2 0.317 4.277 3.960 -0.000 0.000 0.215 32 G HA3 0.317 4.277 3.960 -0.000 0.000 0.215 32 G C 1.365 176.301 174.900 0.060 0.000 1.156 32 G CA 1.305 46.435 45.100 0.051 0.000 0.793 32 G HN 1.972 nan 8.290 nan 0.000 0.535 33 G N -0.566 108.270 108.800 0.061 0.000 2.225 33 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 33 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 33 G C 1.413 176.344 174.900 0.052 0.000 0.988 33 G CA 1.372 46.507 45.100 0.058 0.000 0.625 33 G HN 1.378 nan 8.290 nan 0.000 0.527 34 T N -2.617 111.971 114.554 0.057 0.000 3.219 34 T HA 0.201 4.551 4.350 -0.000 0.000 0.264 34 T C 1.189 175.919 174.700 0.049 0.000 1.178 34 T CA 1.770 63.902 62.100 0.054 0.000 1.057 34 T CB 0.157 69.065 68.868 0.067 0.000 0.919 34 T HN 0.359 nan 8.240 nan 0.000 0.545 35 D N -0.974 119.455 120.400 0.048 0.000 2.212 35 D HA 0.154 4.794 4.640 -0.000 0.000 0.311 35 D C 1.430 177.749 176.300 0.031 0.000 1.091 35 D CA -0.092 53.933 54.000 0.041 0.000 0.910 35 D CB 0.156 40.988 40.800 0.054 0.000 1.707 35 D HN 0.296 nan 8.370 nan 0.000 0.522 36 L N 1.332 122.574 121.223 0.032 0.000 2.049 36 L HA 0.016 4.355 4.340 -0.000 0.000 0.203 36 L C 2.226 179.103 176.870 0.011 0.000 1.074 36 L CA 1.434 56.283 54.840 0.017 0.000 0.749 36 L CB -0.586 41.481 42.059 0.014 0.000 0.907 36 L HN -0.156 nan 8.230 nan 0.000 0.439 37 V N 0.359 120.287 119.914 0.024 0.000 2.324 37 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 37 V C 2.512 178.622 176.094 0.026 0.000 1.060 37 V CA 2.444 64.762 62.300 0.030 0.000 1.042 37 V CB -0.627 31.221 31.823 0.041 0.000 0.650 37 V HN 0.454 nan 8.190 nan 0.000 0.450 38 I N -0.386 120.197 120.570 0.023 0.000 2.202 38 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 38 I C 2.502 178.627 176.117 0.014 0.000 1.091 38 I CA 1.575 62.886 61.300 0.018 0.000 1.368 38 I CB -0.502 37.507 38.000 0.016 0.000 1.058 38 I HN 0.345 nan 8.210 nan 0.000 0.410 39 E N 0.896 121.102 120.200 0.010 0.000 2.209 39 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 39 E C 2.206 178.810 176.600 0.006 0.000 0.993 39 E CA 1.137 57.540 56.400 0.005 0.000 0.819 39 E CB -0.002 29.698 29.700 0.000 0.000 0.745 39 E HN 0.543 nan 8.360 nan 0.000 0.477 40 I N 1.022 121.598 120.570 0.009 0.000 2.339 40 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 40 I C 2.423 178.560 176.117 0.034 0.000 1.096 40 I CA 0.473 61.785 61.300 0.019 0.000 1.408 40 I CB -0.310 37.701 38.000 0.018 0.000 1.092 40 I HN 0.112 nan 8.210 nan 0.000 0.423 41 N N 1.113 119.833 118.700 0.033 0.000 2.289 41 N HA -0.202 4.538 4.740 -0.000 0.000 0.184 41 N C 0.970 176.493 175.510 0.021 0.000 1.016 41 N CA 1.404 54.472 53.050 0.031 0.000 0.872 41 N CB -0.036 38.467 38.487 0.026 0.000 0.973 41 N HN 0.314 nan 8.380 nan 0.000 0.433 42 D N 0.557 120.967 120.400 0.016 0.000 2.340 42 D HA 0.098 4.737 4.640 -0.000 0.000 0.217 42 D C -0.024 176.282 176.300 0.010 0.000 1.081 42 D CA -0.048 53.959 54.000 0.010 0.000 0.842 42 D CB 0.194 40.997 40.800 0.005 0.000 0.934 42 D HN 0.207 nan 8.370 nan 0.000 0.511 43 R N -1.782 118.727 120.500 0.016 0.000 3.333 43 R HA -0.243 4.097 4.340 -0.000 0.000 0.256 43 R C 1.251 177.556 176.300 0.008 0.000 1.010 43 R CA 0.724 56.834 56.100 0.016 0.000 0.680 43 R CB -2.457 27.853 30.300 0.017 0.000 1.102 43 R HN 0.524 nan 8.270 nan 0.000 0.440 44 W N 0.280 121.583 121.300 0.004 0.000 2.683 44 W HA 0.195 4.854 4.660 -0.000 0.000 0.267 44 W C 0.829 177.344 176.519 -0.007 0.000 1.243 44 W CA 0.441 57.783 57.345 -0.004 0.000 1.380 44 W CB 0.520 29.975 29.460 -0.007 0.000 1.063 44 W HN 0.046 nan 8.180 nan 0.000 0.599 45 E N 0.375 120.572 120.200 -0.005 0.000 2.224 45 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 45 E C -1.209 175.391 176.600 0.000 0.000 0.878 45 E CA -0.714 55.680 56.400 -0.009 0.000 0.759 45 E CB 1.473 31.161 29.700 -0.020 0.000 1.164 45 E HN 0.428 nan 8.360 nan 0.000 0.414 46 K N 3.220 123.625 120.400 0.009 0.000 2.526 46 K HA 0.278 4.598 4.320 -0.000 0.000 0.214 46 K C -2.273 174.345 176.600 0.030 0.000 1.088 46 K CA -1.491 54.814 56.287 0.030 0.000 1.058 46 K CB 0.913 33.435 32.500 0.037 0.000 1.653 46 K HN 0.221 nan 8.250 nan 0.000 0.521 47 P HA 0.043 nan 4.420 nan 0.000 0.271 47 P C -0.487 176.839 177.300 0.043 0.000 1.216 47 P CA 0.038 63.120 63.100 -0.030 0.000 0.776 47 P CB 1.239 32.842 31.700 -0.161 0.000 0.881 48 D N 0.718 121.156 120.400 0.063 0.000 2.355 48 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 48 D C 0.215 176.588 176.300 0.121 0.000 1.010 48 D CA 0.801 54.869 54.000 0.113 0.000 0.875 48 D CB 0.717 41.563 40.800 0.078 0.000 0.966 48 D HN 0.127 nan 8.370 nan 0.000 0.512 49 V N 1.514 121.453 119.914 0.043 0.000 2.733 49 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 49 V C -0.321 175.760 176.094 -0.021 0.000 1.084 49 V CA -0.987 61.326 62.300 0.022 0.000 0.905 49 V CB 2.555 34.317 31.823 -0.102 0.000 1.010 49 V HN -0.059 nan 8.190 nan 0.000 0.424 50 V N 2.775 122.690 119.914 0.001 0.000 2.680 50 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 50 V C -0.716 175.375 176.094 -0.005 0.000 1.052 50 V CA -0.721 61.543 62.300 -0.060 0.000 0.908 50 V CB 2.088 33.801 31.823 -0.183 0.000 1.001 50 V HN 0.691 nan 8.190 nan 0.000 0.431 51 I N 2.784 123.338 120.570 -0.025 0.000 2.411 51 I HA 0.410 4.580 4.170 -0.000 0.000 0.284 51 I C -0.921 175.139 176.117 -0.096 0.000 1.012 51 I CA -0.246 61.025 61.300 -0.048 0.000 1.119 51 I CB 1.642 39.654 38.000 0.019 0.000 1.261 51 I HN 0.743 nan 8.210 nan 0.000 0.448 52 D N 6.733 126.991 120.400 -0.236 0.000 2.312 52 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 52 D C 0.766 177.035 176.300 -0.051 0.000 1.150 52 D CA -0.197 53.732 54.000 -0.119 0.000 0.870 52 D CB 1.064 41.768 40.800 -0.161 0.000 1.153 52 D HN 0.579 nan 8.370 nan 0.000 0.457 53 I N 0.308 120.878 120.570 -0.000 0.000 4.082 53 I HA 0.228 4.398 4.170 -0.000 0.000 0.337 53 I C 1.255 177.386 176.117 0.023 0.000 1.352 53 I CA -0.571 60.734 61.300 0.008 0.000 1.097 53 I CB 0.254 38.260 38.000 0.009 0.000 1.048 53 I HN 0.057 nan 8.210 nan 0.000 0.393 54 K N 2.337 122.760 120.400 0.037 0.000 2.442 54 K HA -0.082 4.238 4.320 -0.000 0.000 0.199 54 K C 1.391 178.016 176.600 0.042 0.000 1.044 54 K CA 0.979 57.292 56.287 0.043 0.000 0.941 54 K CB -0.124 32.413 32.500 0.061 0.000 0.759 54 K HN 0.540 nan 8.250 nan 0.000 0.472 55 K N 0.338 120.762 120.400 0.040 0.000 2.418 55 K HA 0.091 4.411 4.320 -0.000 0.000 0.195 55 K C 0.559 177.178 176.600 0.032 0.000 1.035 55 K CA 0.079 56.389 56.287 0.038 0.000 1.003 55 K CB 0.151 32.674 32.500 0.039 0.000 0.793 55 K HN 0.058 nan 8.250 nan 0.000 0.494 56 L N 2.521 123.761 121.223 0.029 0.000 2.382 56 L HA 0.068 4.407 4.340 -0.000 0.000 0.259 56 L C 0.896 177.790 176.870 0.041 0.000 1.291 56 L CA -0.254 54.604 54.840 0.030 0.000 1.176 56 L CB -0.096 41.979 42.059 0.026 0.000 1.373 56 L HN -0.111 nan 8.230 nan 0.000 0.426 57 K N 1.504 121.928 120.400 0.040 0.000 2.439 57 K HA -0.098 4.222 4.320 -0.000 0.000 0.197 57 K C 1.589 178.232 176.600 0.071 0.000 1.041 57 K CA 0.544 56.861 56.287 0.051 0.000 0.970 57 K CB 0.132 32.656 32.500 0.039 0.000 0.773 57 K HN 0.578 nan 8.250 nan 0.000 0.479 58 E N 0.663 120.899 120.200 0.060 0.000 2.463 58 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 58 E C 0.624 177.324 176.600 0.166 0.000 1.083 58 E CA 0.325 56.759 56.400 0.057 0.000 0.872 58 E CB -0.032 29.668 29.700 -0.000 0.000 0.966 58 E HN 0.106 nan 8.360 nan 0.000 0.491 59 L N 0.656 121.998 121.223 0.198 0.000 2.858 59 L HA 0.237 4.577 4.340 -0.000 0.000 0.251 59 L C 0.149 177.100 176.870 0.136 0.000 1.149 59 L CA 0.214 55.199 54.840 0.242 0.000 0.955 59 L CB 0.449 42.564 42.059 0.093 0.000 1.289 59 L HN -0.043 nan 8.230 nan 0.000 0.542 60 E N 0.982 121.291 120.200 0.181 0.000 2.070 60 E HA 0.473 4.823 4.350 -0.000 0.000 0.261 60 E C -1.393 175.321 176.600 0.189 0.000 0.926 60 E CA -0.381 56.061 56.400 0.071 0.000 0.760 60 E CB 0.638 30.372 29.700 0.056 0.000 1.133 60 E HN 0.190 nan 8.360 nan 0.000 0.420 61 Y N -0.890 119.422 120.300 0.020 0.000 2.604 61 Y HA 0.526 5.076 4.550 -0.000 0.000 0.331 61 Y C -1.323 174.611 175.900 0.056 0.000 1.158 61 Y CA -1.300 56.826 58.100 0.043 0.000 1.056 61 Y CB 1.099 39.579 38.460 0.032 0.000 1.330 61 Y HN 0.200 nan 8.280 nan 0.000 0.457 62 I N 3.732 124.427 120.570 0.209 0.000 2.714 62 I HA 0.380 4.550 4.170 -0.000 0.000 0.276 62 I C -0.788 175.444 176.117 0.191 0.000 1.196 62 I CA -0.563 60.799 61.300 0.104 0.000 1.068 62 I CB 0.977 39.005 38.000 0.046 0.000 1.291 62 I HN 0.579 nan 8.210 nan 0.000 0.530 63 R N 3.080 123.739 120.500 0.265 0.000 2.390 63 R HA 0.427 4.767 4.340 -0.000 0.000 0.291 63 R C -0.349 175.977 176.300 0.042 0.000 1.070 63 R CA -0.443 55.768 56.100 0.185 0.000 1.014 63 R CB 1.624 32.071 30.300 0.245 0.000 1.007 63 R HN 0.207 nan 8.270 nan 0.000 0.466 64 V N 4.484 124.367 119.914 -0.053 0.000 2.218 64 V HA 0.089 4.209 4.120 -0.000 0.000 0.261 64 V C 0.097 176.095 176.094 -0.160 0.000 1.142 64 V CA -0.402 61.780 62.300 -0.197 0.000 0.965 64 V CB 0.395 31.925 31.823 -0.489 0.000 1.190 64 V HN 0.643 nan 8.190 nan 0.000 0.478 65 E N 2.059 122.193 120.200 -0.111 0.000 2.374 65 E HA 0.089 4.439 4.350 -0.000 0.000 0.260 65 E C 1.272 177.824 176.600 -0.080 0.000 1.101 65 E CA -0.177 56.185 56.400 -0.063 0.000 0.907 65 E CB 1.045 30.749 29.700 0.006 0.000 1.014 65 E HN 0.694 nan 8.360 nan 0.000 0.427 66 E N 1.928 122.100 120.200 -0.048 0.000 2.196 66 E HA -0.349 4.001 4.350 -0.000 0.000 0.222 66 E C 0.646 177.226 176.600 -0.033 0.000 1.072 66 E CA 2.243 58.620 56.400 -0.039 0.000 0.902 66 E CB 0.174 29.864 29.700 -0.016 0.000 0.780 66 E HN 0.392 nan 8.360 nan 0.000 0.467 67 N N -1.031 117.652 118.700 -0.029 0.000 2.445 67 N HA 0.015 4.755 4.740 -0.000 0.000 0.204 67 N C 0.234 175.719 175.510 -0.041 0.000 1.098 67 N CA 0.957 53.996 53.050 -0.018 0.000 0.859 67 N CB 1.059 39.545 38.487 -0.002 0.000 1.249 67 N HN 0.255 nan 8.380 nan 0.000 0.462 68 T N -0.877 113.615 114.554 -0.103 0.000 2.940 68 T HA 0.720 5.069 4.350 -0.000 0.000 0.288 68 T C -0.140 174.353 174.700 -0.345 0.000 1.033 68 T CA -0.657 61.321 62.100 -0.204 0.000 1.033 68 T CB 1.856 70.568 68.868 -0.259 0.000 1.079 68 T HN -0.092 nan 8.240 nan 0.000 0.496 69 I N 2.546 122.924 120.570 -0.320 0.000 2.382 69 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 69 I C -0.230 175.703 176.117 -0.307 0.000 1.002 69 I CA -0.996 60.151 61.300 -0.255 0.000 1.135 69 I CB 1.056 39.016 38.000 -0.067 0.000 1.288 69 I HN 0.602 nan 8.210 nan 0.000 0.448 70 H N 7.316 126.406 119.070 0.035 0.000 2.488 70 H HA 0.545 5.101 4.556 -0.000 0.000 0.322 70 H C -0.451 174.857 175.328 -0.032 0.000 1.078 70 H CA -0.441 55.637 56.048 0.051 0.000 1.260 70 H CB 1.878 31.740 29.762 0.168 0.000 1.425 70 H HN 0.418 nan 8.280 nan 0.000 0.471 71 I N 1.903 122.433 120.570 -0.068 0.000 2.436 71 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 71 I C 1.036 176.827 176.117 -0.544 0.000 1.010 71 I CA -0.950 60.166 61.300 -0.307 0.000 1.098 71 I CB 1.962 39.849 38.000 -0.189 0.000 1.266 71 I HN 0.566 nan 8.210 nan 0.000 0.434 72 G N 3.419 111.584 108.800 -1.059 0.000 2.432 72 G HA2 0.269 4.229 3.960 -0.000 0.000 0.239 72 G HA3 0.269 4.229 3.960 -0.000 0.000 0.239 72 G C 0.981 175.662 174.900 -0.366 0.000 1.291 72 G CA 0.187 44.773 45.100 -0.857 0.000 0.863 72 G HN 0.873 nan 8.290 nan 0.000 0.560 73 A N 2.130 124.820 122.820 -0.216 0.000 1.933 73 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 73 A C 2.227 179.723 177.584 -0.147 0.000 1.175 73 A CA 0.914 52.858 52.037 -0.155 0.000 0.628 73 A CB -0.222 18.719 19.000 -0.098 0.000 0.814 73 A HN 0.590 nan 8.150 nan 0.000 0.444 74 L N 0.386 121.538 121.223 -0.119 0.000 2.552 74 L HA 0.019 4.359 4.340 -0.000 0.000 0.227 74 L C 0.482 177.278 176.870 -0.123 0.000 1.146 74 L CA -0.226 54.559 54.840 -0.092 0.000 0.858 74 L CB -0.339 41.698 42.059 -0.036 0.000 0.969 74 L HN 0.190 nan 8.230 nan 0.000 0.451 75 S N 0.530 116.125 115.700 -0.174 0.000 2.552 75 S HA 0.054 4.524 4.470 -0.000 0.000 0.289 75 S C 0.660 175.123 174.600 -0.228 0.000 1.304 75 S CA -0.082 58.016 58.200 -0.170 0.000 1.063 75 S CB 0.655 63.734 63.200 -0.201 0.000 0.848 75 S HN 0.393 nan 8.310 nan 0.000 0.499 76 T N 0.032 114.486 114.554 -0.167 0.000 2.927 76 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 76 T C 0.660 175.244 174.700 -0.193 0.000 0.998 76 T CA -0.743 61.236 62.100 -0.202 0.000 1.019 76 T CB 0.257 69.094 68.868 -0.052 0.000 1.061 76 T HN 0.315 nan 8.240 nan 0.000 0.518 77 F N 0.428 120.378 119.950 0.000 0.000 2.583 77 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 77 F C 2.603 178.410 175.800 0.012 0.000 1.131 77 F CA 0.619 58.615 58.000 -0.007 0.000 1.467 77 F CB -0.954 38.030 39.000 -0.027 0.000 1.097 77 F HN 0.632 nan 8.300 nan 0.000 0.586 78 T N -1.333 113.313 114.554 0.153 0.000 2.939 78 T HA -0.094 4.256 4.350 -0.000 0.000 0.254 78 T C 1.902 176.667 174.700 0.109 0.000 1.041 78 T CA 0.748 62.920 62.100 0.120 0.000 1.142 78 T CB -0.077 68.845 68.868 0.089 0.000 0.874 78 T HN 0.239 nan 8.240 nan 0.000 0.452 79 Q N 0.393 120.240 119.800 0.077 0.000 2.170 79 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 79 Q C 2.142 178.220 176.000 0.130 0.000 0.976 79 Q CA 1.032 56.885 55.803 0.083 0.000 0.858 79 Q CB -0.256 28.511 28.738 0.049 0.000 0.907 79 Q HN 0.515 nan 8.270 nan 0.000 0.433 80 I N 0.887 121.527 120.570 0.116 0.000 2.277 80 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 80 I C 2.436 178.694 176.117 0.234 0.000 1.094 80 I CA 1.268 62.657 61.300 0.148 0.000 1.393 80 I CB -0.319 37.738 38.000 0.095 0.000 1.078 80 I HN 0.295 nan 8.210 nan 0.000 0.417 81 E N 0.757 121.105 120.200 0.247 0.000 2.347 81 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 81 E C 1.281 178.097 176.600 0.360 0.000 1.008 81 E CA 0.933 57.559 56.400 0.376 0.000 0.852 81 E CB -0.161 29.672 29.700 0.221 0.000 0.783 81 E HN 0.455 nan 8.360 nan 0.000 0.505 82 N N 0.360 119.197 118.700 0.230 0.000 2.325 82 N HA -0.053 4.686 4.740 -0.000 0.000 0.182 82 N C -0.065 175.526 175.510 0.135 0.000 1.088 82 N CA 0.160 53.305 53.050 0.158 0.000 0.879 82 N CB -0.079 38.473 38.487 0.109 0.000 0.983 82 N HN 0.258 nan 8.380 nan 0.000 0.471 83 H N 4.180 123.310 119.070 0.101 0.000 3.046 83 H HA 0.024 4.580 4.556 -0.000 0.000 0.303 83 H C -1.311 174.073 175.328 0.093 0.000 1.002 83 H CA -0.830 55.278 56.048 0.100 0.000 1.460 83 H CB 1.270 31.104 29.762 0.120 0.000 1.493 83 H HN 0.050 nan 8.280 nan 0.000 0.559 84 P HA -0.175 nan 4.420 nan 0.000 0.226 84 P C 1.123 178.622 177.300 0.332 0.000 1.146 84 P CA 0.913 64.090 63.100 0.128 0.000 0.773 84 P CB 0.016 31.737 31.700 0.035 0.000 0.772 85 F N 0.397 120.623 119.950 0.459 0.000 2.315 85 F HA 0.085 4.612 4.527 -0.000 0.000 0.284 85 F C 2.260 178.193 175.800 0.222 0.000 1.049 85 F CA 0.307 58.502 58.000 0.325 0.000 1.323 85 F CB -0.516 38.625 39.000 0.234 0.000 1.113 85 F HN -0.360 nan 8.300 nan 0.000 0.544 86 I N 0.868 121.545 120.570 0.179 0.000 2.248 86 I HA -0.291 3.878 4.170 -0.000 0.000 0.248 86 I C 2.457 178.562 176.117 -0.021 0.000 1.107 86 I CA 1.514 62.823 61.300 0.016 0.000 1.373 86 I CB -1.209 36.834 38.000 0.072 0.000 1.055 86 I HN 0.225 nan 8.210 nan 0.000 0.418 87 R N 0.329 120.782 120.500 -0.078 0.000 2.153 87 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 87 R C 2.172 178.254 176.300 -0.364 0.000 1.072 87 R CA 1.178 57.004 56.100 -0.457 0.000 0.990 87 R CB 0.186 30.107 30.300 -0.631 0.000 0.889 87 R HN 0.189 nan 8.270 nan 0.000 0.452 88 S N -0.890 114.686 115.700 -0.208 0.000 2.458 88 S HA 0.036 4.506 4.470 -0.000 0.000 0.223 88 S C 0.513 174.756 174.600 -0.595 0.000 1.019 88 S CA 0.571 58.579 58.200 -0.320 0.000 0.937 88 S CB 0.180 63.264 63.200 -0.193 0.000 0.788 88 S HN 0.524 nan 8.310 nan 0.000 0.511 89 H N -0.917 117.910 119.070 -0.406 0.000 2.824 89 H HA 0.338 4.894 4.556 -0.000 0.000 0.238 89 H C 0.423 175.600 175.328 -0.252 0.000 0.931 89 H CA -0.003 55.814 56.048 -0.384 0.000 1.090 89 H CB 0.350 29.711 29.762 -0.668 0.000 1.433 89 H HN 0.081 nan 8.280 nan 0.000 0.437 90 V N 3.239 123.082 119.914 -0.117 0.000 2.443 90 V HA 0.111 4.231 4.120 -0.000 0.000 0.326 90 V C 1.460 177.578 176.094 0.040 0.000 1.580 90 V CA -0.007 62.275 62.300 -0.030 0.000 1.629 90 V CB -0.064 31.743 31.823 -0.027 0.000 1.471 90 V HN 0.286 nan 8.190 nan 0.000 0.532 91 R N 2.196 122.723 120.500 0.045 0.000 2.119 91 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 91 R C 2.311 178.712 176.300 0.169 0.000 1.146 91 R CA 1.795 57.972 56.100 0.128 0.000 0.962 91 R CB -0.714 29.641 30.300 0.092 0.000 0.863 91 R HN 0.633 nan 8.270 nan 0.000 0.442 92 A N 0.917 123.812 122.820 0.125 0.000 1.908 92 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 92 A C 2.203 179.807 177.584 0.033 0.000 1.181 92 A CA 1.371 53.489 52.037 0.135 0.000 0.627 92 A CB -0.539 18.533 19.000 0.120 0.000 0.818 92 A HN 0.258 nan 8.150 nan 0.000 0.445 93 L N -1.662 119.581 121.223 0.033 0.000 2.005 93 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 93 L C 2.297 179.177 176.870 0.018 0.000 1.072 93 L CA 2.477 57.315 54.840 -0.004 0.000 0.744 93 L CB -1.078 41.006 42.059 0.041 0.000 0.895 93 L HN 0.515 nan 8.230 nan 0.000 0.433 94 Y N 0.859 121.151 120.300 -0.013 0.000 2.014 94 Y HA -0.329 4.221 4.550 -0.000 0.000 0.272 94 Y C 2.451 178.351 175.900 0.001 0.000 1.164 94 Y CA 2.317 60.423 58.100 0.009 0.000 1.114 94 Y CB -0.488 37.984 38.460 0.019 0.000 0.961 94 Y HN 0.124 nan 8.280 nan 0.000 0.489 95 K N 0.447 120.735 120.400 -0.187 0.000 2.127 95 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 95 K C 2.308 178.798 176.600 -0.183 0.000 1.047 95 K CA 1.373 57.534 56.287 -0.209 0.000 0.927 95 K CB -1.056 31.519 32.500 0.126 0.000 0.716 95 K HN 0.532 nan 8.250 nan 0.000 0.450 96 A N 1.010 123.631 122.820 -0.331 0.000 1.897 96 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 96 A C 2.402 179.731 177.584 -0.425 0.000 1.181 96 A CA 1.788 53.422 52.037 -0.672 0.000 0.620 96 A CB -0.473 17.852 19.000 -1.124 0.000 0.821 96 A HN 0.293 nan 8.150 nan 0.000 0.443 97 A N 0.373 123.029 122.820 -0.274 0.000 1.898 97 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 97 A C 2.377 179.846 177.584 -0.192 0.000 1.181 97 A CA 2.079 54.039 52.037 -0.127 0.000 0.620 97 A CB -0.932 18.135 19.000 0.111 0.000 0.819 97 A HN 1.038 nan 8.150 nan 0.000 0.442 98 S N -1.175 114.339 115.700 -0.309 0.000 2.603 98 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 98 S C 1.161 175.634 174.600 -0.211 0.000 0.972 98 S CA 0.994 59.020 58.200 -0.290 0.000 0.935 98 S CB -0.163 62.715 63.200 -0.538 0.000 0.769 98 S HN 0.664 nan 8.310 nan 0.000 0.536 99 Q N 0.191 119.863 119.800 -0.215 0.000 2.127 99 Q HA 0.314 4.654 4.340 -0.000 0.000 0.222 99 Q C -0.891 174.998 176.000 -0.184 0.000 0.794 99 Q CA -0.164 55.542 55.803 -0.162 0.000 1.010 99 Q CB 1.455 30.126 28.738 -0.111 0.000 1.170 99 Q HN 0.364 nan 8.270 nan 0.000 0.479 100 V N 1.436 121.183 119.914 -0.278 0.000 2.439 100 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 100 V C 1.300 177.278 176.094 -0.193 0.000 1.040 100 V CA 0.986 63.080 62.300 -0.343 0.000 1.002 100 V CB 0.096 31.476 31.823 -0.738 0.000 1.000 100 V HN 0.649 nan 8.190 nan 0.000 0.477 101 G N 5.693 114.411 108.800 -0.136 0.000 2.692 101 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.339 101 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.339 101 G C 0.379 175.245 174.900 -0.057 0.000 1.226 101 G CA 0.874 45.928 45.100 -0.076 0.000 0.979 101 G HN 1.596 nan 8.290 nan 0.000 0.549 102 S N -1.048 114.632 115.700 -0.033 0.000 2.720 102 S HA 0.724 5.194 4.470 -0.000 0.000 0.287 102 S C -2.074 172.526 174.600 -0.000 0.000 1.168 102 S CA -0.128 58.060 58.200 -0.020 0.000 0.832 102 S CB 1.866 65.060 63.200 -0.011 0.000 1.166 102 S HN 0.295 nan 8.310 nan 0.000 0.493 103 P HA -0.108 nan 4.420 nan 0.000 0.216 103 P C 1.272 178.591 177.300 0.032 0.000 1.153 103 P CA 1.534 64.647 63.100 0.022 0.000 0.858 103 P CB -0.009 31.702 31.700 0.018 0.000 0.789 104 Q N -1.051 118.765 119.800 0.026 0.000 2.050 104 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 104 Q C 2.031 178.057 176.000 0.043 0.000 0.980 104 Q CA 1.371 57.193 55.803 0.031 0.000 0.840 104 Q CB -0.857 27.895 28.738 0.023 0.000 0.898 104 Q HN 0.207 nan 8.270 nan 0.000 0.424 105 I N 0.192 120.787 120.570 0.042 0.000 2.394 105 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 105 I C 1.832 178.014 176.117 0.109 0.000 1.136 105 I CA 1.338 62.675 61.300 0.061 0.000 1.425 105 I CB -0.921 37.102 38.000 0.038 0.000 1.079 105 I HN 0.228 nan 8.210 nan 0.000 0.425 106 R N 0.789 121.352 120.500 0.104 0.000 2.189 106 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 106 R C 1.650 178.031 176.300 0.134 0.000 1.074 106 R CA 0.584 56.786 56.100 0.170 0.000 0.991 106 R CB -0.139 30.237 30.300 0.126 0.000 0.883 106 R HN 0.437 nan 8.270 nan 0.000 0.457 107 N N 0.301 119.053 118.700 0.087 0.000 2.446 107 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 107 N C 1.552 177.095 175.510 0.055 0.000 1.054 107 N CA 0.813 53.901 53.050 0.063 0.000 0.905 107 N CB 0.340 38.856 38.487 0.050 0.000 0.973 107 N HN 0.236 nan 8.380 nan 0.000 0.448 108 L N -0.527 120.737 121.223 0.067 0.000 2.433 108 L HA 0.279 4.619 4.340 -0.000 0.000 0.200 108 L C 1.195 178.099 176.870 0.057 0.000 1.059 108 L CA -0.100 54.774 54.840 0.057 0.000 0.835 108 L CB -0.526 41.568 42.059 0.058 0.000 1.076 108 L HN -0.022 nan 8.230 nan 0.000 0.481 109 G N 1.183 110.048 108.800 0.109 0.000 2.305 109 G HA2 0.238 4.198 3.960 -0.000 0.000 0.243 109 G HA3 0.238 4.198 3.960 -0.000 0.000 0.243 109 G C 0.019 174.881 174.900 -0.064 0.000 1.288 109 G CA 0.235 45.416 45.100 0.136 0.000 0.901 109 G HN 0.227 nan 8.290 nan 0.000 0.516 110 T N 0.565 115.030 114.554 -0.149 0.000 2.856 110 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 110 T C 1.341 175.784 174.700 -0.427 0.000 1.008 110 T CA -0.794 61.116 62.100 -0.316 0.000 0.997 110 T CB 1.641 70.416 68.868 -0.156 0.000 0.992 110 T HN 0.314 nan 8.240 nan 0.000 0.454 111 I N 2.941 123.158 120.570 -0.589 0.000 2.315 111 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 111 I C 2.238 178.265 176.117 -0.150 0.000 1.125 111 I CA 2.088 63.141 61.300 -0.412 0.000 1.392 111 I CB -0.914 36.893 38.000 -0.321 0.000 1.065 111 I HN 0.941 nan 8.210 nan 0.000 0.424 112 G N -0.395 108.320 108.800 -0.142 0.000 2.408 112 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 112 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 112 G C 1.679 176.579 174.900 -0.001 0.000 1.150 112 G CA 0.562 45.617 45.100 -0.074 0.000 0.776 112 G HN 0.568 nan 8.290 nan 0.000 0.542 113 G N 0.490 109.291 108.800 0.002 0.000 2.421 113 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 113 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 113 G C 1.671 176.643 174.900 0.120 0.000 1.143 113 G CA 1.006 46.143 45.100 0.063 0.000 0.784 113 G HN 0.455 nan 8.290 nan 0.000 0.541 114 N N 0.685 119.472 118.700 0.144 0.000 2.142 114 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 114 N C 2.252 177.901 175.510 0.233 0.000 1.023 114 N CA 0.761 53.948 53.050 0.228 0.000 0.852 114 N CB -0.188 38.542 38.487 0.405 0.000 0.998 114 N HN 0.315 nan 8.380 nan 0.000 0.424 115 L N 0.304 121.656 121.223 0.216 0.000 2.217 115 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 115 L C 2.273 179.387 176.870 0.407 0.000 1.107 115 L CA 0.454 55.476 54.840 0.303 0.000 0.783 115 L CB -0.199 41.934 42.059 0.124 0.000 0.919 115 L HN 0.081 nan 8.230 nan 0.000 0.442 116 S N -0.995 114.877 115.700 0.287 0.000 2.436 116 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 116 S C 1.987 176.763 174.600 0.293 0.000 1.014 116 S CA 1.289 59.695 58.200 0.343 0.000 0.950 116 S CB -0.013 63.321 63.200 0.223 0.000 0.784 116 S HN 0.390 nan 8.310 nan 0.000 0.504 117 T N 1.593 116.284 114.554 0.228 0.000 2.985 117 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 117 T C 0.755 175.558 174.700 0.171 0.000 1.076 117 T CA 0.639 62.835 62.100 0.160 0.000 1.135 117 T CB -0.232 68.708 68.868 0.119 0.000 0.890 117 T HN 0.336 nan 8.240 nan 0.000 0.480 118 S N 1.700 117.556 115.700 0.259 0.000 3.550 118 S HA -0.149 4.321 4.470 -0.000 0.000 0.372 118 S C 0.403 175.041 174.600 0.063 0.000 0.966 118 S CA 0.207 58.557 58.200 0.250 0.000 1.229 118 S CB -1.668 61.765 63.200 0.389 0.000 0.917 118 S HN 0.610 nan 8.310 nan 0.000 0.496 119 S N -0.313 115.406 115.700 0.031 0.000 2.585 119 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 119 S C 1.581 176.124 174.600 -0.096 0.000 1.339 119 S CA -0.360 57.822 58.200 -0.031 0.000 1.028 119 S CB 1.058 64.255 63.200 -0.006 0.000 0.906 119 S HN 0.359 nan 8.310 nan 0.000 0.528 120 V N 3.653 123.490 119.914 -0.128 0.000 2.594 120 V HA -0.084 4.036 4.120 -0.000 0.000 0.253 120 V C 1.890 177.928 176.094 -0.094 0.000 1.069 120 V CA 2.105 64.310 62.300 -0.158 0.000 1.082 120 V CB -0.942 30.794 31.823 -0.147 0.000 0.680 120 V HN 0.907 nan 8.190 nan 0.000 0.469 121 A N -0.086 122.699 122.820 -0.058 0.000 2.594 121 A HA 0.541 4.861 4.320 -0.000 0.000 0.287 121 A C 1.204 178.779 177.584 -0.016 0.000 1.227 121 A CA 0.349 52.369 52.037 -0.029 0.000 0.952 121 A CB -0.258 18.727 19.000 -0.025 0.000 1.161 121 A HN 0.454 nan 8.150 nan 0.000 0.524 122 G N 0.254 109.042 108.800 -0.021 0.000 2.255 122 G HA2 0.232 4.192 3.960 -0.000 0.000 0.267 122 G HA3 0.232 4.192 3.960 -0.000 0.000 0.267 122 G C 0.153 175.046 174.900 -0.011 0.000 1.177 122 G CA -0.035 45.060 45.100 -0.007 0.000 1.027 122 G HN 0.325 nan 8.290 nan 0.000 0.437 123 D N 2.726 123.086 120.400 -0.068 0.000 2.178 123 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 123 D C 2.406 178.567 176.300 -0.231 0.000 0.974 123 D CA 1.365 55.283 54.000 -0.137 0.000 0.841 123 D CB 0.077 40.747 40.800 -0.217 0.000 0.953 123 D HN 0.527 nan 8.370 nan 0.000 0.478 124 G N 0.993 109.720 108.800 -0.123 0.000 2.394 124 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 124 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 124 G C 1.907 176.869 174.900 0.103 0.000 1.176 124 G CA 0.372 45.513 45.100 0.067 0.000 0.786 124 G HN 0.166 nan 8.290 nan 0.000 0.533 125 V N 1.018 121.011 119.914 0.131 0.000 2.252 125 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 125 V C 3.046 179.232 176.094 0.153 0.000 1.056 125 V CA 2.431 64.851 62.300 0.200 0.000 1.022 125 V CB -0.736 31.127 31.823 0.067 0.000 0.641 125 V HN 0.483 nan 8.190 nan 0.000 0.445 126 S N -0.437 115.308 115.700 0.076 0.000 2.359 126 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 126 S C 2.148 176.802 174.600 0.091 0.000 1.039 126 S CA 1.944 60.212 58.200 0.113 0.000 1.042 126 S CB -0.487 62.832 63.200 0.199 0.000 0.915 126 S HN 0.646 nan 8.310 nan 0.000 0.439 127 A N 2.168 124.947 122.820 -0.069 0.000 1.873 127 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 127 A C 2.338 179.940 177.584 0.030 0.000 1.193 127 A CA 2.083 54.051 52.037 -0.115 0.000 0.629 127 A CB -0.761 18.083 19.000 -0.260 0.000 0.826 127 A HN 0.578 nan 8.150 nan 0.000 0.447 128 M N -0.374 119.270 119.600 0.073 0.000 2.159 128 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 128 M C 2.163 178.546 176.300 0.138 0.000 1.063 128 M CA 2.000 57.362 55.300 0.103 0.000 1.110 128 M CB -1.940 30.730 32.600 0.115 0.000 1.374 128 M HN 0.488 nan 8.290 nan 0.000 0.411 129 T N 0.157 114.825 114.554 0.190 0.000 2.777 129 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 129 T C 1.782 176.562 174.700 0.133 0.000 1.040 129 T CA 1.836 64.055 62.100 0.197 0.000 1.141 129 T CB -0.384 68.628 68.868 0.240 0.000 0.868 129 T HN 0.378 nan 8.240 nan 0.000 0.444 130 T N 2.142 116.773 114.554 0.127 0.000 2.849 130 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 130 T C 1.633 176.370 174.700 0.062 0.000 1.066 130 T CA 0.817 62.980 62.100 0.105 0.000 1.130 130 T CB -0.268 68.688 68.868 0.147 0.000 0.864 130 T HN 0.287 nan 8.240 nan 0.000 0.481 131 L N 0.334 121.616 121.223 0.098 0.000 2.585 131 L HA 0.198 4.538 4.340 -0.000 0.000 0.226 131 L C 0.386 177.401 176.870 0.241 0.000 1.113 131 L CA -0.015 54.902 54.840 0.128 0.000 0.876 131 L CB -0.149 41.976 42.059 0.109 0.000 1.072 131 L HN 0.226 nan 8.230 nan 0.000 0.468 132 D N 1.086 121.610 120.400 0.206 0.000 3.278 132 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 132 D C -0.011 176.378 176.300 0.148 0.000 1.149 132 D CA 0.637 54.765 54.000 0.213 0.000 0.957 132 D CB -0.086 40.947 40.800 0.387 0.000 0.913 132 D HN 0.347 nan 8.370 nan 0.000 0.409 133 A N 2.245 125.113 122.820 0.080 0.000 2.256 133 A HA 0.810 5.130 4.320 -0.000 0.000 0.318 133 A C 0.400 177.971 177.584 -0.023 0.000 1.103 133 A CA -0.213 51.843 52.037 0.031 0.000 0.860 133 A CB 1.435 20.445 19.000 0.016 0.000 1.182 133 A HN 0.358 nan 8.150 nan 0.000 0.501 134 T N 0.678 115.212 114.554 -0.033 0.000 2.829 134 T HA 0.560 4.909 4.350 -0.000 0.000 0.280 134 T C -0.425 174.219 174.700 -0.094 0.000 0.999 134 T CA -0.328 61.735 62.100 -0.061 0.000 0.983 134 T CB 1.194 70.046 68.868 -0.026 0.000 0.968 134 T HN 1.165 nan 8.240 nan 0.000 0.446 135 V N 0.689 120.507 119.914 -0.161 0.000 2.459 135 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 135 V C -0.198 175.801 176.094 -0.160 0.000 1.029 135 V CA -0.991 61.182 62.300 -0.211 0.000 0.874 135 V CB 1.386 32.956 31.823 -0.422 0.000 0.985 135 V HN 0.622 nan 8.190 nan 0.000 0.438 136 V N 6.441 126.286 119.914 -0.115 0.000 2.372 136 V HA 0.342 4.462 4.120 -0.000 0.000 0.261 136 V C 0.193 176.237 176.094 -0.084 0.000 1.055 136 V CA -0.138 62.114 62.300 -0.080 0.000 0.930 136 V CB 0.502 32.293 31.823 -0.053 0.000 1.031 136 V HN 0.749 nan 8.190 nan 0.000 0.479 137 L N 5.435 126.616 121.223 -0.070 0.000 2.289 137 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 137 L C 0.185 177.037 176.870 -0.031 0.000 1.049 137 L CA -0.268 54.544 54.840 -0.046 0.000 0.804 137 L CB 1.345 43.396 42.059 -0.013 0.000 1.195 137 L HN 0.591 nan 8.230 nan 0.000 0.428 138 E N 1.723 121.906 120.200 -0.029 0.000 2.256 138 E HA 0.665 5.015 4.350 -0.000 0.000 0.267 138 E C -1.027 175.553 176.600 -0.033 0.000 0.892 138 E CA -0.499 55.882 56.400 -0.032 0.000 0.775 138 E CB 2.589 32.269 29.700 -0.033 0.000 1.207 138 E HN 0.706 nan 8.360 nan 0.000 0.420 139 S N -0.843 114.830 115.700 -0.045 0.000 2.752 139 S HA 0.254 4.724 4.470 -0.000 0.000 0.284 139 S C 0.649 175.197 174.600 -0.087 0.000 1.189 139 S CA -0.376 57.790 58.200 -0.056 0.000 0.835 139 S CB 0.626 63.795 63.200 -0.051 0.000 1.192 139 S HN 0.364 nan 8.310 nan 0.000 0.506 140 V N -0.725 119.108 119.914 -0.135 0.000 2.719 140 V HA 0.134 4.254 4.120 -0.000 0.000 0.252 140 V C 2.218 178.186 176.094 -0.209 0.000 1.065 140 V CA 1.051 63.232 62.300 -0.198 0.000 1.086 140 V CB -1.194 30.427 31.823 -0.336 0.000 0.700 140 V HN 0.790 nan 8.190 nan 0.000 0.467 141 R N 1.793 122.176 120.500 -0.194 0.000 2.057 141 R HA 0.388 4.728 4.340 -0.000 0.000 0.229 141 R C 1.087 177.332 176.300 -0.092 0.000 1.136 141 R CA 1.178 57.192 56.100 -0.144 0.000 0.952 141 R CB -0.259 29.980 30.300 -0.102 0.000 0.848 141 R HN 0.651 nan 8.270 nan 0.000 0.430 142 G N 0.256 109.012 108.800 -0.073 0.000 2.030 142 G HA2 0.012 3.972 3.960 -0.000 0.000 0.309 142 G HA3 0.012 3.972 3.960 -0.000 0.000 0.309 142 G C -0.754 174.120 174.900 -0.043 0.000 1.668 142 G CA -0.721 44.346 45.100 -0.054 0.000 0.926 142 G HN 0.001 nan 8.290 nan 0.000 0.652 143 T N 0.327 114.855 114.554 -0.043 0.000 2.788 143 T HA 0.555 4.905 4.350 -0.000 0.000 0.333 143 T C 0.773 175.455 174.700 -0.030 0.000 1.090 143 T CA 1.011 63.089 62.100 -0.037 0.000 1.094 143 T CB 0.318 69.161 68.868 -0.040 0.000 0.999 143 T HN 1.231 nan 8.240 nan 0.000 0.549 144 R N 1.400 121.883 120.500 -0.028 0.000 2.826 144 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 144 R C -1.393 174.891 176.300 -0.027 0.000 1.031 144 R CA -1.168 54.919 56.100 -0.022 0.000 0.900 144 R CB 1.148 31.442 30.300 -0.010 0.000 1.318 144 R HN 0.613 nan 8.270 nan 0.000 0.447 145 Q N 0.032 119.819 119.800 -0.022 0.000 2.648 145 Q HA 0.654 4.994 4.340 -0.000 0.000 0.300 145 Q C -1.500 174.487 176.000 -0.021 0.000 0.954 145 Q CA -1.115 54.670 55.803 -0.031 0.000 0.757 145 Q CB 3.412 32.133 28.738 -0.029 0.000 1.482 145 Q HN 0.702 nan 8.270 nan 0.000 0.437 146 M N -1.432 118.148 119.600 -0.034 0.000 2.924 146 M HA 0.385 4.865 4.480 -0.000 0.000 0.259 146 M C -1.964 174.307 176.300 -0.048 0.000 0.924 146 M CA -1.152 54.134 55.300 -0.023 0.000 0.805 146 M CB 0.934 33.541 32.600 0.012 0.000 1.684 146 M HN 0.165 nan 8.290 nan 0.000 0.572 147 K N 2.091 122.469 120.400 -0.038 0.000 2.412 147 K HA 0.176 4.496 4.320 -0.000 0.000 0.281 147 K C 0.729 177.275 176.600 -0.091 0.000 1.027 147 K CA -0.295 55.961 56.287 -0.051 0.000 0.989 147 K CB 1.045 33.529 32.500 -0.026 0.000 0.935 147 K HN 0.787 nan 8.250 nan 0.000 0.475 148 L N 3.490 124.618 121.223 -0.159 0.000 2.137 148 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 148 L C 2.241 178.854 176.870 -0.427 0.000 1.085 148 L CA 2.126 56.766 54.840 -0.333 0.000 0.760 148 L CB -0.725 41.130 42.059 -0.340 0.000 0.893 148 L HN 0.880 nan 8.230 nan 0.000 0.434 149 T N -1.620 112.833 114.554 -0.168 0.000 2.759 149 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 149 T C 1.554 176.217 174.700 -0.062 0.000 1.042 149 T CA 1.853 63.926 62.100 -0.044 0.000 1.140 149 T CB -0.284 68.596 68.868 0.020 0.000 0.864 149 T HN 0.499 nan 8.240 nan 0.000 0.455 150 D N -0.305 120.061 120.400 -0.056 0.000 2.249 150 D HA 0.026 4.665 4.640 -0.000 0.000 0.205 150 D C 1.638 177.913 176.300 -0.042 0.000 0.962 150 D CA 0.371 54.352 54.000 -0.032 0.000 0.860 150 D CB -0.339 40.458 40.800 -0.005 0.000 0.955 150 D HN 0.435 nan 8.370 nan 0.000 0.505 151 F N 1.539 121.333 119.950 -0.260 0.000 2.069 151 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 151 F C 1.896 177.572 175.800 -0.206 0.000 1.113 151 F CA 1.314 59.151 58.000 -0.272 0.000 1.214 151 F CB -0.436 38.306 39.000 -0.430 0.000 0.978 151 F HN -0.210 nan 8.300 nan 0.000 0.474 152 F N 1.052 120.908 119.950 -0.157 0.000 2.095 152 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 152 F C 2.562 178.077 175.800 -0.475 0.000 1.104 152 F CA 1.650 59.389 58.000 -0.436 0.000 1.232 152 F CB -1.425 37.106 39.000 -0.781 0.000 0.987 152 F HN 0.044 nan 8.300 nan 0.000 0.475 153 D N 0.006 120.291 120.400 -0.192 0.000 2.178 153 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 153 D C 1.656 177.917 176.300 -0.065 0.000 0.974 153 D CA 1.067 55.001 54.000 -0.110 0.000 0.841 153 D CB -0.687 40.076 40.800 -0.062 0.000 0.953 153 D HN 0.235 nan 8.370 nan 0.000 0.478 154 G N 0.517 109.256 108.800 -0.102 0.000 2.690 154 G HA2 0.075 4.035 3.960 -0.000 0.000 0.239 154 G HA3 0.075 4.035 3.960 -0.000 0.000 0.239 154 G C -0.230 174.616 174.900 -0.090 0.000 1.233 154 G CA -0.157 44.889 45.100 -0.089 0.000 0.847 154 G HN 0.071 nan 8.290 nan 0.000 0.588 155 E N 0.421 120.594 120.200 -0.046 0.000 2.621 155 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 155 E C 0.691 177.302 176.600 0.017 0.000 1.033 155 E CA -0.483 55.903 56.400 -0.024 0.000 0.778 155 E CB 1.153 30.851 29.700 -0.003 0.000 1.426 155 E HN 0.580 nan 8.360 nan 0.000 0.394 156 G N 1.213 110.041 108.800 0.047 0.000 3.152 156 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.157 156 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.157 156 G C 0.612 175.644 174.900 0.221 0.000 1.786 156 G CA -0.159 45.031 45.100 0.149 0.000 1.055 156 G HN 0.487 nan 8.290 nan 0.000 0.528 157 F N -0.010 119.942 119.950 0.004 0.000 2.802 157 F HA 0.496 5.023 4.527 -0.000 0.000 0.300 157 F C 0.410 176.214 175.800 0.007 0.000 1.168 157 F CA -0.793 57.213 58.000 0.010 0.000 1.433 157 F CB -0.408 38.603 39.000 0.019 0.000 1.115 157 F HN -0.098 nan 8.300 nan 0.000 0.582 158 K N 0.546 120.802 120.400 -0.240 0.000 2.535 158 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 158 K C 0.415 176.935 176.600 -0.135 0.000 0.942 158 K CA -0.803 55.282 56.287 -0.336 0.000 0.798 158 K CB 2.362 34.523 32.500 -0.566 0.000 1.267 158 K HN -0.086 nan 8.250 nan 0.000 0.434 159 R N 1.530 121.974 120.500 -0.093 0.000 2.083 159 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 159 R C 2.065 178.360 176.300 -0.009 0.000 1.137 159 R CA 2.072 58.150 56.100 -0.037 0.000 0.951 159 R CB -0.217 30.070 30.300 -0.022 0.000 0.851 159 R HN 0.621 nan 8.270 nan 0.000 0.434 160 R N 1.463 121.956 120.500 -0.011 0.000 2.159 160 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 160 R C 0.444 176.783 176.300 0.065 0.000 1.144 160 R CA 1.947 58.086 56.100 0.064 0.000 0.961 160 R CB -0.776 29.547 30.300 0.039 0.000 0.877 160 R HN 0.390 nan 8.270 nan 0.000 0.444 161 N N -2.017 116.613 118.700 -0.118 0.000 3.204 161 N HA 0.384 5.124 4.740 -0.000 0.000 0.285 161 N C -0.765 174.495 175.510 -0.416 0.000 1.536 161 N CA -0.353 52.422 53.050 -0.458 0.000 0.832 161 N CB 0.818 38.727 38.487 -0.964 0.000 1.645 161 N HN 0.047 nan 8.380 nan 0.000 0.586 162 A N -0.521 121.901 122.820 -0.665 0.000 2.337 162 A HA 0.350 4.670 4.320 -0.000 0.000 0.227 162 A C 0.208 177.810 177.584 0.030 0.000 1.259 162 A CA -0.401 51.510 52.037 -0.209 0.000 0.870 162 A CB -0.980 17.953 19.000 -0.111 0.000 0.927 162 A HN 0.499 nan 8.150 nan 0.000 0.497 163 L N 0.844 122.131 121.223 0.106 0.000 2.483 163 L HA 0.108 4.447 4.340 -0.000 0.000 0.276 163 L C 0.192 177.229 176.870 0.279 0.000 1.213 163 L CA 0.103 55.132 54.840 0.315 0.000 0.843 163 L CB 0.385 42.722 42.059 0.463 0.000 1.107 163 L HN 0.276 nan 8.230 nan 0.000 0.487 164 E N 0.963 121.178 120.200 0.025 0.000 2.207 164 E HA 0.253 4.603 4.350 -0.000 0.000 0.270 164 E C 0.447 176.647 176.600 -0.666 0.000 0.927 164 E CA -0.398 55.876 56.400 -0.210 0.000 0.799 164 E CB 1.922 31.572 29.700 -0.083 0.000 1.172 164 E HN 0.617 nan 8.360 nan 0.000 0.404 165 A N 2.365 124.557 122.820 -1.047 0.000 2.204 165 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 165 A C 0.936 178.275 177.584 -0.408 0.000 1.165 165 A CA 2.069 53.514 52.037 -0.987 0.000 0.671 165 A CB -0.370 18.312 19.000 -0.529 0.000 0.792 165 A HN 0.541 nan 8.150 nan 0.000 0.473 166 D N -1.458 118.790 120.400 -0.253 0.000 2.535 166 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 166 D C -0.064 176.196 176.300 -0.066 0.000 1.238 166 D CA -0.166 53.778 54.000 -0.094 0.000 0.824 166 D CB -0.061 40.752 40.800 0.021 0.000 1.045 166 D HN 0.513 nan 8.370 nan 0.000 0.500 167 E N 0.633 120.781 120.200 -0.087 0.000 2.222 167 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 167 E C -0.594 176.003 176.600 -0.006 0.000 0.963 167 E CA -0.962 55.420 56.400 -0.030 0.000 0.837 167 E CB 2.900 32.603 29.700 0.004 0.000 1.183 167 E HN 0.128 nan 8.360 nan 0.000 0.403 168 I N 2.296 122.866 120.570 0.000 0.000 2.560 168 I HA 0.213 4.383 4.170 -0.000 0.000 0.283 168 I C -0.916 175.194 176.117 -0.012 0.000 1.115 168 I CA -0.587 60.716 61.300 0.006 0.000 1.066 168 I CB 0.979 38.979 38.000 -0.001 0.000 1.221 168 I HN 0.625 nan 8.210 nan 0.000 0.450 169 M N 6.781 126.368 119.600 -0.021 0.000 2.290 169 M HA 0.028 4.508 4.480 -0.000 0.000 0.356 169 M C 0.585 176.849 176.300 -0.060 0.000 1.448 169 M CA 1.260 56.513 55.300 -0.078 0.000 0.993 169 M CB 0.669 33.190 32.600 -0.132 0.000 1.934 169 M HN 0.794 nan 8.290 nan 0.000 0.461 170 T N 0.579 115.098 114.554 -0.058 0.000 2.975 170 T HA 0.344 4.694 4.350 -0.000 0.000 0.257 170 T C 0.173 174.853 174.700 -0.034 0.000 1.003 170 T CA -0.311 61.773 62.100 -0.028 0.000 0.932 170 T CB 0.293 69.162 68.868 0.002 0.000 1.087 170 T HN 0.798 nan 8.240 nan 0.000 0.512 171 E N 0.105 120.265 120.200 -0.067 0.000 2.401 171 E HA 0.548 4.898 4.350 -0.000 0.000 0.280 171 E C -2.181 174.366 176.600 -0.087 0.000 1.039 171 E CA -0.837 55.519 56.400 -0.073 0.000 0.814 171 E CB 2.461 32.172 29.700 0.018 0.000 1.275 171 E HN 0.045 nan 8.360 nan 0.000 0.448 172 V N 3.353 123.221 119.914 -0.077 0.000 2.735 172 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 172 V C -0.358 175.738 176.094 0.004 0.000 1.061 172 V CA -0.634 61.626 62.300 -0.067 0.000 0.913 172 V CB 1.638 33.407 31.823 -0.091 0.000 1.005 172 V HN 0.536 nan 8.190 nan 0.000 0.428 173 I N 5.424 126.003 120.570 0.015 0.000 2.545 173 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 173 I C -0.749 175.371 176.117 0.005 0.000 1.040 173 I CA -0.749 60.573 61.300 0.037 0.000 1.068 173 I CB 2.054 40.117 38.000 0.106 0.000 1.251 173 I HN 0.657 nan 8.210 nan 0.000 0.424 174 I N 0.167 120.727 120.570 -0.017 0.000 2.722 174 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 174 I C -1.311 174.816 176.117 0.017 0.000 1.161 174 I CA -0.866 60.449 61.300 0.025 0.000 1.032 174 I CB 2.098 40.124 38.000 0.042 0.000 1.244 174 I HN 0.334 nan 8.210 nan 0.000 0.421 175 D N 3.623 124.065 120.400 0.069 0.000 2.472 175 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 175 D C 0.021 176.369 176.300 0.079 0.000 1.141 175 D CA 0.194 54.236 54.000 0.071 0.000 0.875 175 D CB 0.659 41.538 40.800 0.133 0.000 1.192 175 D HN 0.504 nan 8.370 nan 0.000 0.450 176 R N 2.790 123.326 120.500 0.060 0.000 2.296 176 R HA 0.203 4.543 4.340 -0.000 0.000 0.323 176 R C -2.415 173.939 176.300 0.090 0.000 1.067 176 R CA -1.437 54.717 56.100 0.091 0.000 0.946 176 R CB 0.312 30.656 30.300 0.074 0.000 0.991 176 R HN 0.165 nan 8.270 nan 0.000 0.448 177 P HA 0.047 nan 4.420 nan 0.000 0.266 177 P C -1.125 176.178 177.300 0.006 0.000 1.215 177 P CA 0.134 63.266 63.100 0.053 0.000 0.763 177 P CB 0.725 32.449 31.700 0.040 0.000 0.806 178 D N 1.579 121.911 120.400 -0.113 0.000 2.432 178 D HA 0.234 4.874 4.640 -0.000 0.000 0.258 178 D C 1.369 177.531 176.300 -0.230 0.000 1.146 178 D CA -0.522 53.324 54.000 -0.257 0.000 1.015 178 D CB 0.515 40.940 40.800 -0.624 0.000 1.107 178 D HN 0.177 nan 8.370 nan 0.000 0.529 179 A N 0.113 122.835 122.820 -0.163 0.000 2.186 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 179 A C 1.090 178.674 177.584 0.000 0.000 1.159 179 A CA 1.615 53.630 52.037 -0.037 0.000 0.680 179 A CB -0.973 18.034 19.000 0.013 0.000 0.787 179 A HN 0.665 nan 8.150 nan 0.000 0.467 180 H N -1.532 117.580 119.070 0.071 0.000 2.652 180 H HA 0.416 4.972 4.556 -0.000 0.000 0.274 180 H C 0.420 175.788 175.328 0.066 0.000 1.021 180 H CA -0.125 55.960 56.048 0.062 0.000 1.187 180 H CB -0.717 29.081 29.762 0.060 0.000 1.505 180 H HN 0.319 nan 8.280 nan 0.000 0.530 181 S N -0.284 115.526 115.700 0.183 0.000 2.689 181 S HA 0.929 5.399 4.470 -0.000 0.000 0.306 181 S C -0.303 174.354 174.600 0.094 0.000 1.104 181 S CA -0.387 57.927 58.200 0.190 0.000 0.973 181 S CB 2.437 65.752 63.200 0.192 0.000 1.121 181 S HN 0.735 nan 8.310 nan 0.000 0.523 182 A N 0.648 123.516 122.820 0.080 0.000 2.608 182 A HA 0.860 5.180 4.320 -0.000 0.000 0.292 182 A C -0.672 176.942 177.584 0.050 0.000 1.066 182 A CA -0.487 51.582 52.037 0.054 0.000 0.676 182 A CB 1.088 20.120 19.000 0.053 0.000 1.277 182 A HN 1.946 nan 8.150 nan 0.000 0.413 183 S N -0.371 115.359 115.700 0.051 0.000 2.564 183 S HA 0.969 5.439 4.470 -0.000 0.000 0.274 183 S C -0.540 174.113 174.600 0.089 0.000 1.124 183 S CA -0.115 58.124 58.200 0.065 0.000 0.869 183 S CB 1.727 64.963 63.200 0.061 0.000 1.105 183 S HN 2.503 nan 8.310 nan 0.000 0.472 184 A N 1.213 124.102 122.820 0.115 0.000 2.594 184 A HA 0.872 5.191 4.320 -0.000 0.000 0.295 184 A C -1.694 176.009 177.584 0.197 0.000 1.071 184 A CA -0.668 51.449 52.037 0.134 0.000 0.685 184 A CB 1.373 20.425 19.000 0.087 0.000 1.285 184 A HN 1.262 nan 8.150 nan 0.000 0.405 185 F N 0.412 120.372 119.950 0.017 0.000 2.613 185 F HA 0.787 5.314 4.527 -0.000 0.000 0.314 185 F C -1.722 174.098 175.800 0.033 0.000 1.075 185 F CA -0.892 57.105 58.000 -0.006 0.000 0.945 185 F CB 1.983 40.968 39.000 -0.025 0.000 1.310 185 F HN 0.679 nan 8.300 nan 0.000 0.467 186 Y N 3.817 123.456 120.300 -1.102 0.000 2.399 186 Y HA 0.348 4.898 4.550 -0.000 0.000 0.327 186 Y C -1.510 173.834 175.900 -0.926 0.000 1.111 186 Y CA -1.019 56.635 58.100 -0.744 0.000 1.047 186 Y CB 1.400 39.556 38.460 -0.506 0.000 1.259 186 Y HN 0.636 nan 8.280 nan 0.000 0.434 187 K N 6.523 126.298 120.400 -1.042 0.000 2.281 187 K HA 0.460 4.780 4.320 -0.000 0.000 0.272 187 K C -1.625 174.623 176.600 -0.587 0.000 1.048 187 K CA -0.849 55.061 56.287 -0.629 0.000 0.898 187 K CB 0.754 33.080 32.500 -0.290 0.000 1.128 187 K HN 0.664 nan 8.250 nan 0.000 0.460 188 L N 4.897 125.962 121.223 -0.264 0.000 2.302 188 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 188 L C -0.915 175.920 176.870 -0.059 0.000 1.090 188 L CA 0.296 55.095 54.840 -0.068 0.000 0.866 188 L CB 0.361 42.456 42.059 0.060 0.000 1.244 188 L HN 0.744 nan 8.230 nan 0.000 0.435 189 A N 4.191 126.963 122.820 -0.080 0.000 2.389 189 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 189 A C 0.598 178.161 177.584 -0.036 0.000 1.186 189 A CA -0.602 51.401 52.037 -0.056 0.000 0.828 189 A CB 1.101 20.052 19.000 -0.081 0.000 1.369 189 A HN 0.540 nan 8.150 nan 0.000 0.446 190 K N -0.187 120.191 120.400 -0.036 0.000 2.186 190 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 190 K C 0.840 177.419 176.600 -0.035 0.000 1.052 190 K CA 1.371 57.637 56.287 -0.034 0.000 0.965 190 K CB 0.020 32.499 32.500 -0.035 0.000 0.746 190 K HN 0.693 nan 8.250 nan 0.000 0.457 191 R N -1.200 119.276 120.500 -0.040 0.000 2.855 191 R HA 0.402 4.741 4.340 -0.000 0.000 0.266 191 R C -0.413 175.858 176.300 -0.049 0.000 1.034 191 R CA -0.883 55.194 56.100 -0.038 0.000 0.944 191 R CB 0.749 31.029 30.300 -0.033 0.000 1.219 191 R HN -0.293 nan 8.270 nan 0.000 0.474 192 K N 0.502 120.875 120.400 -0.045 0.000 2.546 192 K HA 0.124 4.443 4.320 -0.000 0.000 0.198 192 K C -0.271 176.297 176.600 -0.053 0.000 1.028 192 K CA 0.186 56.441 56.287 -0.053 0.000 1.150 192 K CB 0.269 32.744 32.500 -0.041 0.000 0.876 192 K HN 0.488 nan 8.250 nan 0.000 0.508 193 S N -0.312 115.358 115.700 -0.050 0.000 2.586 193 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 193 S C -0.920 173.654 174.600 -0.044 0.000 1.131 193 S CA -0.786 57.386 58.200 -0.048 0.000 0.848 193 S CB 0.578 63.757 63.200 -0.036 0.000 1.091 193 S HN 0.289 nan 8.310 nan 0.000 0.453 194 L N 0.396 121.592 121.223 -0.045 0.000 3.762 194 L HA -0.201 4.139 4.340 -0.000 0.000 0.460 194 L C 0.151 176.996 176.870 -0.042 0.000 1.255 194 L CA 0.835 55.651 54.840 -0.040 0.000 0.783 194 L CB -1.777 40.265 42.059 -0.028 0.000 1.600 194 L HN 0.713 nan 8.230 nan 0.000 0.862 195 A N 0.689 123.478 122.820 -0.052 0.000 2.365 195 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 195 A C -0.211 177.343 177.584 -0.050 0.000 1.091 195 A CA -0.561 51.447 52.037 -0.049 0.000 0.763 195 A CB 1.241 20.207 19.000 -0.056 0.000 1.248 195 A HN 0.265 nan 8.150 nan 0.000 0.442 196 I N 1.827 122.373 120.570 -0.040 0.000 2.342 196 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 196 I C 0.484 176.582 176.117 -0.031 0.000 1.010 196 I CA -0.181 61.099 61.300 -0.035 0.000 1.308 196 I CB 1.612 39.595 38.000 -0.028 0.000 1.400 196 I HN 0.569 nan 8.210 nan 0.000 0.488 197 S N 4.486 120.171 115.700 -0.026 0.000 2.537 197 S HA 0.043 4.513 4.470 -0.000 0.000 0.286 197 S C 1.197 175.792 174.600 -0.007 0.000 1.299 197 S CA -0.568 57.619 58.200 -0.021 0.000 1.067 197 S CB 1.278 64.480 63.200 0.004 0.000 0.864 197 S HN 0.450 nan 8.310 nan 0.000 0.494 198 V N 3.920 123.835 119.914 0.002 0.000 2.725 198 V HA 0.192 4.311 4.120 -0.000 0.000 0.247 198 V C 0.526 176.642 176.094 0.038 0.000 1.058 198 V CA 1.130 63.453 62.300 0.038 0.000 1.080 198 V CB -0.308 31.567 31.823 0.087 0.000 0.713 198 V HN 0.727 nan 8.190 nan 0.000 0.465 199 I N -0.031 120.543 120.570 0.007 0.000 2.599 199 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 199 I C 0.216 176.289 176.117 -0.074 0.000 1.168 199 I CA -0.270 61.024 61.300 -0.011 0.000 1.060 199 I CB 1.723 39.715 38.000 -0.014 0.000 1.249 199 I HN 0.109 nan 8.210 nan 0.000 0.442 200 G N 4.793 113.572 108.800 -0.034 0.000 3.506 200 G HA2 0.393 4.353 3.960 -0.000 0.000 0.268 200 G HA3 0.393 4.353 3.960 -0.000 0.000 0.268 200 G C 0.537 175.351 174.900 -0.143 0.000 0.959 200 G CA -0.354 44.719 45.100 -0.044 0.000 1.823 200 G HN 0.752 nan 8.290 nan 0.000 0.615 201 G N 0.308 108.874 108.800 -0.391 0.000 2.298 201 G HA2 0.490 4.449 3.960 -0.000 0.000 0.263 201 G HA3 0.490 4.449 3.960 -0.000 0.000 0.263 201 G C 0.350 174.982 174.900 -0.446 0.000 1.229 201 G CA 0.304 45.112 45.100 -0.487 0.000 0.976 201 G HN 0.675 nan 8.290 nan 0.000 0.459 202 G N 1.059 109.804 108.800 -0.091 0.000 2.571 202 G HA2 0.650 4.610 3.960 -0.000 0.000 0.304 202 G HA3 0.650 4.610 3.960 -0.000 0.000 0.304 202 G C -1.001 174.036 174.900 0.229 0.000 1.314 202 G CA -0.755 44.444 45.100 0.164 0.000 0.975 202 G HN 0.730 nan 8.290 nan 0.000 0.485 203 M N 0.953 120.675 119.600 0.204 0.000 2.520 203 M HA 0.710 5.189 4.480 -0.000 0.000 0.280 203 M C -1.749 174.620 176.300 0.115 0.000 1.232 203 M CA -0.739 54.699 55.300 0.231 0.000 0.892 203 M CB 2.478 35.272 32.600 0.324 0.000 1.728 203 M HN 1.101 nan 8.290 nan 0.000 0.475 204 A N 2.672 125.509 122.820 0.029 0.000 2.513 204 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 204 A C -1.809 175.673 177.584 -0.170 0.000 1.052 204 A CA -0.472 51.527 52.037 -0.063 0.000 0.714 204 A CB 1.270 20.199 19.000 -0.119 0.000 1.279 204 A HN 1.364 nan 8.150 nan 0.000 0.397 205 V N -0.836 119.027 119.914 -0.085 0.000 3.049 205 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 205 V C -0.916 175.197 176.094 0.032 0.000 1.148 205 V CA -1.062 61.193 62.300 -0.076 0.000 0.990 205 V CB 1.873 33.688 31.823 -0.014 0.000 1.039 205 V HN 0.871 nan 8.190 nan 0.000 0.430 206 K N 1.773 122.224 120.400 0.085 0.000 2.267 206 K HA 0.903 5.222 4.320 -0.000 0.000 0.246 206 K C -1.065 175.590 176.600 0.093 0.000 0.954 206 K CA -0.828 55.564 56.287 0.176 0.000 0.824 206 K CB 2.514 35.181 32.500 0.278 0.000 1.167 206 K HN 1.108 nan 8.250 nan 0.000 0.431 207 V N -2.731 117.205 119.914 0.037 0.000 2.925 207 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 207 V C -0.246 175.748 176.094 -0.167 0.000 1.104 207 V CA -0.669 61.613 62.300 -0.030 0.000 0.954 207 V CB 1.165 33.000 31.823 0.021 0.000 1.022 207 V HN 0.933 nan 8.190 nan 0.000 0.427 208 D N 2.222 122.557 120.400 -0.107 0.000 2.430 208 D HA 0.355 4.995 4.640 -0.000 0.000 0.285 208 D C -0.036 176.227 176.300 -0.061 0.000 1.210 208 D CA -0.086 53.843 54.000 -0.118 0.000 1.080 208 D CB 0.028 40.792 40.800 -0.061 0.000 1.134 208 D HN 0.882 nan 8.370 nan 0.000 0.562 209 D N -0.797 119.584 120.400 -0.032 0.000 2.372 209 D HA 0.441 5.081 4.640 -0.000 0.000 0.243 209 D C 0.995 177.295 176.300 0.000 0.000 1.121 209 D CA 1.090 55.087 54.000 -0.004 0.000 0.898 209 D CB 1.449 42.250 40.800 0.003 0.000 1.202 209 D HN 1.112 nan 8.370 nan 0.000 0.428 210 A N 1.481 124.307 122.820 0.009 0.000 2.952 210 A HA -0.050 4.269 4.320 -0.000 0.000 0.252 210 A C 1.196 178.784 177.584 0.006 0.000 1.323 210 A CA 1.381 53.422 52.037 0.008 0.000 0.957 210 A CB -2.026 16.976 19.000 0.004 0.000 1.130 210 A HN 1.621 nan 8.150 nan 0.000 0.799 211 G N -2.476 106.329 108.800 0.009 0.000 2.368 211 G HA2 0.144 4.103 3.960 -0.000 0.000 0.290 211 G HA3 0.144 4.103 3.960 -0.000 0.000 0.290 211 G C -0.089 174.812 174.900 0.001 0.000 1.098 211 G CA 0.321 45.427 45.100 0.010 0.000 1.073 211 G HN 1.825 nan 8.290 nan 0.000 0.511 212 V N 1.032 120.943 119.914 -0.004 0.000 2.313 212 V HA 0.376 4.495 4.120 -0.000 0.000 0.278 212 V C 1.399 177.492 176.094 -0.002 0.000 1.017 212 V CA -0.760 61.537 62.300 -0.005 0.000 0.823 212 V CB 1.174 32.993 31.823 -0.006 0.000 1.010 212 V HN 0.812 nan 8.190 nan 0.000 0.443 213 C N 4.719 124.023 119.300 0.006 0.000 2.431 213 C HA 0.068 4.528 4.460 -0.000 0.000 0.397 213 C C 1.878 176.892 174.990 0.041 0.000 1.436 213 C CA 1.311 60.342 59.018 0.022 0.000 1.596 213 C CB -0.188 27.562 27.740 0.016 0.000 2.550 213 C HN 1.051 nan 8.230 nan 0.000 0.596 214 T N 3.644 118.243 114.554 0.074 0.000 3.151 214 T HA 0.154 4.504 4.350 -0.000 0.000 0.239 214 T C -0.649 174.191 174.700 0.233 0.000 0.979 214 T CA 0.325 62.494 62.100 0.114 0.000 1.194 214 T CB 0.031 68.953 68.868 0.091 0.000 0.982 214 T HN 0.752 nan 8.240 nan 0.000 0.428 215 W N 2.330 123.653 121.300 0.038 0.000 2.687 215 W HA 0.732 5.392 4.660 -0.000 0.000 0.328 215 W C -1.377 175.189 176.519 0.080 0.000 1.012 215 W CA -1.671 55.709 57.345 0.059 0.000 1.262 215 W CB 0.544 30.040 29.460 0.061 0.000 1.331 215 W HN 0.196 nan 8.180 nan 0.000 0.433 216 A N 3.654 126.363 122.820 -0.184 0.000 2.306 216 A HA 0.802 5.122 4.320 -0.000 0.000 0.330 216 A C -0.808 176.527 177.584 -0.414 0.000 1.146 216 A CA -0.581 51.288 52.037 -0.280 0.000 0.827 216 A CB 1.710 20.673 19.000 -0.062 0.000 1.178 216 A HN 0.602 nan 8.150 nan 0.000 0.490 217 S N 1.353 116.850 115.700 -0.339 0.000 2.736 217 S HA 0.638 5.108 4.470 -0.000 0.000 0.285 217 S C -1.029 173.603 174.600 0.054 0.000 1.163 217 S CA -0.480 57.608 58.200 -0.186 0.000 1.025 217 S CB 0.093 63.059 63.200 -0.391 0.000 1.030 217 S HN 0.576 nan 8.310 nan 0.000 0.486 218 M N 5.588 125.315 119.600 0.210 0.000 2.053 218 M HA 0.536 5.016 4.480 -0.000 0.000 0.297 218 M C -0.427 176.172 176.300 0.498 0.000 0.921 218 M CA -0.657 54.876 55.300 0.389 0.000 0.918 218 M CB 1.654 34.425 32.600 0.285 0.000 1.499 218 M HN 0.349 nan 8.290 nan 0.000 0.422 219 R N 1.117 121.889 120.500 0.453 0.000 2.778 219 R HA 0.807 5.147 4.340 -0.000 0.000 0.277 219 R C -0.182 176.339 176.300 0.368 0.000 0.977 219 R CA -0.791 55.467 56.100 0.262 0.000 0.950 219 R CB 2.174 32.574 30.300 0.167 0.000 1.165 219 R HN 0.859 nan 8.270 nan 0.000 0.474 220 G N -0.188 108.678 108.800 0.109 0.000 2.574 220 G HA2 0.495 4.455 3.960 -0.000 0.000 0.306 220 G HA3 0.495 4.455 3.960 -0.000 0.000 0.306 220 G C -0.340 174.610 174.900 0.084 0.000 1.334 220 G CA -0.528 44.692 45.100 0.199 0.000 0.954 220 G HN 0.562 nan 8.290 nan 0.000 0.500 221 G N -0.353 108.503 108.800 0.094 0.000 2.444 221 G HA2 0.421 4.381 3.960 -0.000 0.000 0.268 221 G HA3 0.421 4.381 3.960 -0.000 0.000 0.268 221 G C 0.988 175.908 174.900 0.033 0.000 1.203 221 G CA 0.419 45.559 45.100 0.067 0.000 0.835 221 G HN 1.695 nan 8.290 nan 0.000 0.543 222 C N 0.542 119.844 119.300 0.004 0.000 4.663 222 C HA -0.174 4.286 4.460 -0.000 0.000 0.272 222 C C 0.641 175.625 174.990 -0.010 0.000 1.566 222 C CA 0.192 59.203 59.018 -0.012 0.000 1.735 222 C CB -2.328 25.413 27.740 0.003 0.000 1.857 222 C HN 0.614 nan 8.230 nan 0.000 0.674 223 I N 1.657 122.224 120.570 -0.005 0.000 2.330 223 I HA 0.573 4.743 4.170 -0.000 0.000 0.286 223 I C 0.928 177.025 176.117 -0.033 0.000 1.025 223 I CA 1.071 62.371 61.300 -0.001 0.000 1.197 223 I CB 0.739 38.760 38.000 0.035 0.000 1.358 223 I HN 0.773 nan 8.210 nan 0.000 0.467 224 G N 4.994 113.767 108.800 -0.044 0.000 2.728 224 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.294 224 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.294 224 G C 0.303 175.126 174.900 -0.129 0.000 1.342 224 G CA -0.068 44.995 45.100 -0.062 0.000 0.866 224 G HN 0.708 nan 8.290 nan 0.000 0.534 225 R N -0.943 119.448 120.500 -0.182 0.000 2.148 225 R HA 0.214 4.554 4.340 -0.000 0.000 0.227 225 R C 0.518 176.379 176.300 -0.731 0.000 1.103 225 R CA 1.766 57.605 56.100 -0.434 0.000 0.983 225 R CB -0.326 29.698 30.300 -0.460 0.000 0.874 225 R HN 0.591 nan 8.270 nan 0.000 0.451 226 Y N -2.058 118.179 120.300 -0.104 0.000 2.638 226 Y HA 0.411 4.961 4.550 -0.000 0.000 0.339 226 Y C -2.200 173.629 175.900 -0.118 0.000 1.084 226 Y CA -3.214 54.787 58.100 -0.165 0.000 1.068 226 Y CB 0.935 39.300 38.460 -0.159 0.000 1.294 226 Y HN -0.191 nan 8.280 nan 0.000 0.480 227 P HA -0.028 nan 4.420 nan 0.000 0.252 227 P C -0.476 176.815 177.300 -0.016 0.000 1.183 227 P CA 0.234 63.351 63.100 0.028 0.000 0.973 227 P CB -0.169 31.567 31.700 0.060 0.000 0.990 228 L N 4.469 125.627 121.223 -0.108 0.000 2.806 228 L HA -0.145 4.195 4.340 -0.000 0.000 0.282 228 L C 0.461 177.083 176.870 -0.413 0.000 1.166 228 L CA 0.729 55.405 54.840 -0.274 0.000 0.969 228 L CB -1.016 40.784 42.059 -0.432 0.000 1.304 228 L HN 0.448 nan 8.230 nan 0.000 0.474 229 H N 5.786 124.685 119.070 -0.286 0.000 3.015 229 H HA 0.090 4.646 4.556 -0.000 0.000 0.268 229 H C -0.328 174.889 175.328 -0.184 0.000 1.113 229 H CA -0.695 55.250 56.048 -0.172 0.000 1.479 229 H CB 0.241 29.993 29.762 -0.016 0.000 1.493 229 H HN 0.573 nan 8.280 nan 0.000 0.486 230 F N 5.565 125.648 119.950 0.222 0.000 2.705 230 F HA 0.066 4.593 4.527 -0.000 0.000 0.355 230 F C 1.824 177.585 175.800 -0.065 0.000 1.172 230 F CA -0.139 57.876 58.000 0.026 0.000 1.332 230 F CB -0.292 38.692 39.000 -0.026 0.000 1.621 230 F HN 0.593 nan 8.300 nan 0.000 0.605 231 K N 0.685 120.928 120.400 -0.262 0.000 2.020 231 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 231 K C 2.080 178.638 176.600 -0.070 0.000 1.050 231 K CA 1.882 57.947 56.287 -0.371 0.000 0.929 231 K CB -0.100 32.016 32.500 -0.639 0.000 0.714 231 K HN 0.468 nan 8.250 nan 0.000 0.443 232 Q N -0.493 119.283 119.800 -0.039 0.000 2.234 232 Q HA -0.144 4.195 4.340 -0.000 0.000 0.206 232 Q C 1.724 177.730 176.000 0.011 0.000 0.980 232 Q CA 1.401 57.204 55.803 -0.001 0.000 0.869 232 Q CB -0.082 28.662 28.738 0.011 0.000 0.912 232 Q HN 0.490 nan 8.270 nan 0.000 0.436 233 A N 0.216 123.054 122.820 0.030 0.000 1.970 233 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 233 A C 1.604 179.186 177.584 -0.003 0.000 1.170 233 A CA 1.017 53.045 52.037 -0.016 0.000 0.645 233 A CB -0.204 18.748 19.000 -0.080 0.000 0.816 233 A HN 0.451 nan 8.150 nan 0.000 0.447 234 E N 0.235 120.464 120.200 0.049 0.000 1.998 234 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 234 E C 1.789 178.416 176.600 0.044 0.000 0.994 234 E CA 1.192 57.629 56.400 0.062 0.000 0.835 234 E CB -0.411 29.366 29.700 0.128 0.000 0.786 234 E HN 0.662 nan 8.360 nan 0.000 0.467 235 E N 0.740 120.976 120.200 0.060 0.000 2.245 235 E HA -0.336 4.014 4.350 -0.000 0.000 0.217 235 E C 2.044 178.658 176.600 0.024 0.000 1.069 235 E CA 1.687 58.118 56.400 0.052 0.000 0.877 235 E CB -0.385 29.341 29.700 0.043 0.000 0.757 235 E HN 0.288 nan 8.360 nan 0.000 0.464 236 M N 0.534 120.137 119.600 0.005 0.000 2.073 236 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 236 M C 2.158 178.444 176.300 -0.023 0.000 1.070 236 M CA 1.748 57.039 55.300 -0.015 0.000 1.103 236 M CB -0.020 32.560 32.600 -0.033 0.000 1.321 236 M HN 0.119 nan 8.290 nan 0.000 0.405 237 L N -0.396 120.809 121.223 -0.030 0.000 2.131 237 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 237 L C 0.907 177.769 176.870 -0.013 0.000 1.087 237 L CA -0.158 54.657 54.840 -0.041 0.000 0.767 237 L CB -0.492 41.529 42.059 -0.062 0.000 0.917 237 L HN 0.039 nan 8.230 nan 0.000 0.441 238 V N 1.443 121.365 119.914 0.014 0.000 2.557 238 V HA 0.131 4.251 4.120 -0.000 0.000 0.301 238 V C 1.197 177.309 176.094 0.030 0.000 1.026 238 V CA 1.278 63.601 62.300 0.039 0.000 1.137 238 V CB 0.076 31.948 31.823 0.081 0.000 0.917 238 V HN 0.665 nan 8.190 nan 0.000 0.484 239 G N 3.062 111.878 108.800 0.027 0.000 2.131 239 G HA2 0.223 4.183 3.960 -0.000 0.000 0.201 239 G HA3 0.223 4.183 3.960 -0.000 0.000 0.201 239 G C -0.018 174.884 174.900 0.004 0.000 1.000 239 G CA -0.111 45.000 45.100 0.018 0.000 0.680 239 G HN 1.881 nan 8.290 nan 0.000 0.514 240 A N -0.934 121.884 122.820 -0.002 0.000 2.605 240 A HA 0.855 5.175 4.320 -0.000 0.000 0.294 240 A C -2.995 174.578 177.584 -0.017 0.000 1.062 240 A CA -0.918 51.112 52.037 -0.012 0.000 0.682 240 A CB 1.241 20.229 19.000 -0.020 0.000 1.278 240 A HN 0.104 nan 8.150 nan 0.000 0.410 241 P HA 0.277 nan 4.420 nan 0.000 0.267 241 P C -0.927 176.352 177.300 -0.035 0.000 1.201 241 P CA 0.259 63.347 63.100 -0.020 0.000 0.775 241 P CB 0.316 32.005 31.700 -0.018 0.000 0.854 242 L N 1.942 123.146 121.223 -0.032 0.000 2.277 242 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 242 L C 0.795 177.632 176.870 -0.054 0.000 1.028 242 L CA -0.156 54.652 54.840 -0.053 0.000 0.835 242 L CB 1.224 43.260 42.059 -0.038 0.000 1.215 242 L HN 0.361 nan 8.230 nan 0.000 0.425 243 T N 0.949 115.456 114.554 -0.078 0.000 2.905 243 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 243 T C 0.782 175.422 174.700 -0.100 0.000 1.031 243 T CA -0.583 61.476 62.100 -0.067 0.000 1.002 243 T CB 1.528 70.362 68.868 -0.057 0.000 1.200 243 T HN 0.537 nan 8.240 nan 0.000 0.560 244 M N 1.023 120.580 119.600 -0.072 0.000 2.132 244 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 244 M C 1.992 178.221 176.300 -0.118 0.000 1.065 244 M CA 2.109 57.364 55.300 -0.074 0.000 1.122 244 M CB -0.556 32.030 32.600 -0.023 0.000 1.365 244 M HN 0.817 nan 8.290 nan 0.000 0.411 245 E N -2.891 117.251 120.200 -0.097 0.000 2.216 245 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 245 E C 1.864 178.380 176.600 -0.140 0.000 0.988 245 E CA 1.481 57.822 56.400 -0.099 0.000 0.834 245 E CB -0.881 28.780 29.700 -0.065 0.000 0.772 245 E HN 0.430 nan 8.360 nan 0.000 0.479 246 T N 0.321 114.784 114.554 -0.152 0.000 2.881 246 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 246 T C 1.732 176.280 174.700 -0.254 0.000 1.068 246 T CA 1.504 63.506 62.100 -0.163 0.000 1.131 246 T CB -0.170 68.617 68.868 -0.134 0.000 0.871 246 T HN 0.216 nan 8.240 nan 0.000 0.479 247 M N -0.121 119.231 119.600 -0.413 0.000 2.394 247 M HA 0.170 4.650 4.480 -0.000 0.000 0.266 247 M C 2.102 178.002 176.300 -0.667 0.000 1.098 247 M CA 0.944 55.775 55.300 -0.782 0.000 1.149 247 M CB -0.069 31.640 32.600 -1.486 0.000 1.369 247 M HN 0.198 nan 8.290 nan 0.000 0.450 248 E N 1.071 121.046 120.200 -0.374 0.000 2.338 248 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 248 E C 1.702 178.251 176.600 -0.085 0.000 1.007 248 E CA 0.779 57.115 56.400 -0.107 0.000 0.849 248 E CB -0.038 29.636 29.700 -0.043 0.000 0.774 248 E HN 0.475 nan 8.360 nan 0.000 0.506 249 A N 0.456 123.197 122.820 -0.131 0.000 2.238 249 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 249 A C 1.871 179.396 177.584 -0.099 0.000 1.177 249 A CA 0.537 52.515 52.037 -0.098 0.000 0.804 249 A CB -0.010 18.933 19.000 -0.096 0.000 0.823 249 A HN 0.056 nan 8.150 nan 0.000 0.482 250 T N -0.106 114.376 114.554 -0.120 0.000 3.037 250 T HA 0.068 4.418 4.350 -0.000 0.000 0.251 250 T C 1.537 176.177 174.700 -0.100 0.000 1.079 250 T CA 0.273 62.303 62.100 -0.116 0.000 1.067 250 T CB -0.153 68.627 68.868 -0.148 0.000 0.948 250 T HN 0.226 nan 8.240 nan 0.000 0.496 251 L N 1.649 122.848 121.223 -0.039 0.000 1.997 251 L HA -0.063 4.277 4.340 -0.000 0.000 0.216 251 L C -0.608 176.233 176.870 -0.048 0.000 1.074 251 L CA 2.223 57.045 54.840 -0.029 0.000 0.763 251 L CB -1.888 40.185 42.059 0.023 0.000 0.890 251 L HN 0.160 nan 8.230 nan 0.000 0.434 252 P HA -0.203 nan 4.420 nan 0.000 0.216 252 P C 2.080 179.369 177.300 -0.017 0.000 1.157 252 P CA 1.542 64.603 63.100 -0.064 0.000 0.880 252 P CB -0.009 31.639 31.700 -0.086 0.000 0.791 253 I N -1.412 119.131 120.570 -0.045 0.000 2.127 253 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 253 I C 2.323 178.422 176.117 -0.030 0.000 1.075 253 I CA 1.534 62.817 61.300 -0.027 0.000 1.334 253 I CB -0.892 37.076 38.000 -0.053 0.000 1.040 253 I HN -0.094 nan 8.210 nan 0.000 0.405 254 L N -0.111 120.997 121.223 -0.191 0.000 2.042 254 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 254 L C 2.818 179.655 176.870 -0.055 0.000 1.076 254 L CA 1.505 56.113 54.840 -0.387 0.000 0.749 254 L CB -1.226 40.372 42.059 -0.768 0.000 0.893 254 L HN 0.447 nan 8.230 nan 0.000 0.432 255 H N 1.049 120.064 119.070 -0.092 0.000 2.290 255 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 255 H C 1.660 177.022 175.328 0.057 0.000 1.087 255 H CA 2.159 58.196 56.048 -0.019 0.000 1.291 255 H CB -0.076 29.661 29.762 -0.041 0.000 1.369 255 H HN 0.356 nan 8.280 nan 0.000 0.492 256 D N -0.252 120.382 120.400 0.389 0.000 2.178 256 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 256 D C 1.943 178.372 176.300 0.215 0.000 0.974 256 D CA 1.307 55.506 54.000 0.332 0.000 0.841 256 D CB -0.396 40.531 40.800 0.212 0.000 0.953 256 D HN 0.403 nan 8.370 nan 0.000 0.478 257 T N 0.717 115.383 114.554 0.187 0.000 2.881 257 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 257 T C 2.178 176.993 174.700 0.193 0.000 1.068 257 T CA 0.429 62.653 62.100 0.207 0.000 1.131 257 T CB 0.074 69.157 68.868 0.357 0.000 0.871 257 T HN 0.000 nan 8.240 nan 0.000 0.479 258 V N -0.025 119.997 119.914 0.179 0.000 2.278 258 V HA -0.042 4.077 4.120 -0.000 0.000 0.238 258 V C 1.896 178.046 176.094 0.093 0.000 1.039 258 V CA 1.070 63.444 62.300 0.123 0.000 1.017 258 V CB -0.761 31.102 31.823 0.068 0.000 0.657 258 V HN 0.373 nan 8.190 nan 0.000 0.462 259 Y N 1.478 121.745 120.300 -0.055 0.000 2.228 259 Y HA -0.317 4.233 4.550 -0.000 0.000 0.285 259 Y C 2.156 178.064 175.900 0.013 0.000 1.178 259 Y CA 2.305 60.383 58.100 -0.036 0.000 1.202 259 Y CB -0.292 38.151 38.460 -0.030 0.000 0.974 259 Y HN 0.537 nan 8.280 nan 0.000 0.527 260 D N -0.734 119.666 120.400 -0.001 0.000 2.355 260 D HA -0.109 4.531 4.640 -0.000 0.000 0.233 260 D C 1.422 177.687 176.300 -0.058 0.000 0.997 260 D CA 0.804 54.760 54.000 -0.074 0.000 0.920 260 D CB -0.264 40.554 40.800 0.030 0.000 1.063 260 D HN 0.259 nan 8.370 nan 0.000 0.465 261 M N 0.188 119.789 119.600 0.003 0.000 3.168 261 M HA 0.361 4.841 4.480 -0.000 0.000 0.202 261 M C -0.733 175.563 176.300 -0.007 0.000 1.310 261 M CA 0.205 55.506 55.300 0.002 0.000 1.302 261 M CB 0.052 32.667 32.600 0.025 0.000 1.484 261 M HN 0.210 nan 8.290 nan 0.000 0.434 262 A N -0.002 122.797 122.820 -0.035 0.000 1.953 262 A HA 0.095 4.415 4.320 -0.000 0.000 0.232 262 A C 0.710 178.255 177.584 -0.065 0.000 2.799 262 A CA -0.546 51.471 52.037 -0.033 0.000 2.066 262 A CB -0.693 18.307 19.000 -0.000 0.000 0.321 262 A HN 0.645 nan 8.150 nan 0.000 0.918 263 R N 0.084 120.504 120.500 -0.134 0.000 2.112 263 R HA 0.195 4.535 4.340 -0.000 0.000 0.216 263 R C 2.142 178.372 176.300 -0.116 0.000 1.080 263 R CA 1.707 57.672 56.100 -0.224 0.000 0.996 263 R CB -0.052 30.016 30.300 -0.387 0.000 0.902 263 R HN 0.754 nan 8.270 nan 0.000 0.449 264 A N 2.011 124.783 122.820 -0.081 0.000 1.858 264 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 264 A C 0.526 178.097 177.584 -0.022 0.000 1.190 264 A CA 0.722 52.732 52.037 -0.045 0.000 0.617 264 A CB -0.462 18.515 19.000 -0.039 0.000 0.827 264 A HN 0.230 nan 8.150 nan 0.000 0.443 265 R N 0.432 120.920 120.500 -0.019 0.000 2.481 265 R HA -0.039 4.300 4.340 -0.000 0.000 0.291 265 R C -1.814 174.495 176.300 0.015 0.000 0.934 265 R CA -0.150 55.949 56.100 -0.003 0.000 1.116 265 R CB -0.459 29.840 30.300 -0.000 0.000 0.895 265 R HN 0.430 nan 8.270 nan 0.000 0.410 266 P HA -0.039 nan 4.420 nan 0.000 0.230 266 P C 0.490 177.824 177.300 0.056 0.000 1.158 266 P CA 0.752 63.872 63.100 0.034 0.000 0.769 266 P CB 0.335 32.047 31.700 0.021 0.000 0.807 267 S N -0.056 115.681 115.700 0.060 0.000 2.414 267 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 267 S C 1.997 176.665 174.600 0.113 0.000 1.022 267 S CA 0.553 58.813 58.200 0.101 0.000 0.958 267 S CB -1.283 61.971 63.200 0.091 0.000 0.797 267 S HN 0.006 nan 8.310 nan 0.000 0.493 268 V N 3.243 123.203 119.914 0.077 0.000 2.252 268 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 268 V C 1.921 178.066 176.094 0.084 0.000 1.071 268 V CA 2.068 64.414 62.300 0.076 0.000 1.050 268 V CB -0.729 31.147 31.823 0.089 0.000 0.654 268 V HN 0.529 nan 8.190 nan 0.000 0.448 269 L N -1.273 120.019 121.223 0.115 0.000 2.010 269 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 269 L C 2.446 179.373 176.870 0.096 0.000 1.077 269 L CA 2.818 57.720 54.840 0.104 0.000 0.773 269 L CB -1.026 41.098 42.059 0.109 0.000 0.892 269 L HN 0.639 nan 8.230 nan 0.000 0.436 270 Y N 0.411 120.716 120.300 0.008 0.000 2.177 270 Y HA -0.101 4.448 4.550 -0.000 0.000 0.291 270 Y C 2.581 178.479 175.900 -0.004 0.000 1.117 270 Y CA 1.142 59.242 58.100 0.001 0.000 1.114 270 Y CB -0.220 38.241 38.460 0.003 0.000 1.017 270 Y HN -0.082 nan 8.280 nan 0.000 0.505 271 K N 0.894 121.139 120.400 -0.258 0.000 2.074 271 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 271 K C 2.041 178.489 176.600 -0.253 0.000 1.048 271 K CA 2.232 58.323 56.287 -0.326 0.000 0.926 271 K CB -0.283 32.179 32.500 -0.064 0.000 0.713 271 K HN 0.509 nan 8.250 nan 0.000 0.444 272 K N 0.632 120.918 120.400 -0.189 0.000 2.211 272 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 272 K C 1.484 177.935 176.600 -0.248 0.000 1.047 272 K CA 1.407 57.541 56.287 -0.255 0.000 0.935 272 K CB 0.052 32.297 32.500 -0.426 0.000 0.728 272 K HN 0.076 nan 8.250 nan 0.000 0.452 273 E N 1.376 121.439 120.200 -0.229 0.000 2.057 273 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 273 E C 2.401 178.885 176.600 -0.194 0.000 0.969 273 E CA 1.429 57.741 56.400 -0.147 0.000 0.812 273 E CB -0.214 29.424 29.700 -0.104 0.000 0.777 273 E HN 0.509 nan 8.360 nan 0.000 0.455 274 S N 1.523 116.985 115.700 -0.397 0.000 2.382 274 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 274 S C 2.242 176.717 174.600 -0.208 0.000 1.027 274 S CA 1.206 59.188 58.200 -0.364 0.000 0.991 274 S CB -0.812 61.957 63.200 -0.718 0.000 0.823 274 S HN 0.094 nan 8.310 nan 0.000 0.469 275 V N 1.876 121.688 119.914 -0.169 0.000 2.546 275 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 275 V C 2.439 178.546 176.094 0.023 0.000 1.076 275 V CA 2.364 64.647 62.300 -0.028 0.000 1.087 275 V CB -0.749 31.111 31.823 0.062 0.000 0.674 275 V HN 0.631 nan 8.190 nan 0.000 0.470 276 Q N -0.105 119.675 119.800 -0.033 0.000 1.994 276 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 276 Q C 2.337 178.292 176.000 -0.076 0.000 0.976 276 Q CA 1.462 57.254 55.803 -0.018 0.000 0.828 276 Q CB -0.731 28.003 28.738 -0.007 0.000 0.894 276 Q HN 0.679 nan 8.270 nan 0.000 0.432 277 G N 0.613 109.351 108.800 -0.104 0.000 2.475 277 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 277 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 277 G C 1.484 176.220 174.900 -0.273 0.000 1.125 277 G CA 1.093 46.105 45.100 -0.147 0.000 0.755 277 G HN 0.177 nan 8.290 nan 0.000 0.565 278 V N 0.016 119.745 119.914 -0.307 0.000 2.255 278 V HA -0.050 4.070 4.120 -0.000 0.000 0.243 278 V C 2.377 178.108 176.094 -0.606 0.000 1.038 278 V CA 1.463 63.451 62.300 -0.520 0.000 1.008 278 V CB -0.726 30.854 31.823 -0.405 0.000 0.645 278 V HN 0.290 nan 8.190 nan 0.000 0.449 279 F N 0.601 120.253 119.950 -0.498 0.000 2.307 279 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 279 F C 2.326 177.384 175.800 -1.237 0.000 1.076 279 F CA 1.402 58.922 58.000 -0.801 0.000 1.383 279 F CB -0.408 38.142 39.000 -0.749 0.000 1.055 279 F HN 0.081 nan 8.300 nan 0.000 0.526 280 K N 0.170 120.244 120.400 -0.544 0.000 2.057 280 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 280 K C 1.986 178.433 176.600 -0.255 0.000 1.050 280 K CA 1.252 57.375 56.287 -0.272 0.000 0.935 280 K CB -0.186 32.271 32.500 -0.072 0.000 0.715 280 K HN 0.207 nan 8.250 nan 0.000 0.439 281 K N 0.791 120.976 120.400 -0.359 0.000 2.209 281 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 281 K C 2.057 178.493 176.600 -0.273 0.000 1.048 281 K CA 0.917 56.999 56.287 -0.342 0.000 0.940 281 K CB -0.037 32.090 32.500 -0.621 0.000 0.729 281 K HN 0.113 nan 8.250 nan 0.000 0.451 282 L N -0.414 120.586 121.223 -0.371 0.000 2.095 282 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 282 L C 2.051 178.904 176.870 -0.027 0.000 1.080 282 L CA 0.767 55.467 54.840 -0.232 0.000 0.759 282 L CB -0.353 41.509 42.059 -0.328 0.000 0.914 282 L HN 0.048 nan 8.230 nan 0.000 0.439 283 F N -0.257 119.707 119.950 0.023 0.000 2.126 283 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 283 F C 2.463 178.265 175.800 0.004 0.000 1.096 283 F CA 0.867 58.881 58.000 0.023 0.000 1.255 283 F CB -1.457 37.551 39.000 0.013 0.000 0.997 283 F HN -0.194 nan 8.300 nan 0.000 0.479 284 V N 0.172 120.183 119.914 0.161 0.000 2.261 284 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 284 V C 2.174 178.306 176.094 0.063 0.000 1.047 284 V CA 2.258 64.608 62.300 0.083 0.000 1.015 284 V CB -0.728 31.114 31.823 0.031 0.000 0.642 284 V HN 0.215 nan 8.190 nan 0.000 0.446 285 D N -0.112 120.315 120.400 0.045 0.000 2.106 285 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 285 D C 2.002 178.339 176.300 0.062 0.000 0.997 285 D CA 1.507 55.535 54.000 0.047 0.000 0.834 285 D CB -0.134 40.691 40.800 0.042 0.000 0.956 285 D HN 0.231 nan 8.370 nan 0.000 0.448 286 I N 0.337 120.959 120.570 0.087 0.000 2.264 286 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 286 I C 2.362 178.524 176.117 0.075 0.000 1.111 286 I CA 0.642 61.997 61.300 0.092 0.000 1.382 286 I CB -0.958 37.122 38.000 0.134 0.000 1.060 286 I HN 0.234 nan 8.210 nan 0.000 0.418 287 L N 1.263 122.535 121.223 0.080 0.000 1.989 287 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 287 L C 1.957 178.851 176.870 0.040 0.000 1.071 287 L CA 2.094 56.968 54.840 0.056 0.000 0.749 287 L CB -0.801 41.293 42.059 0.057 0.000 0.890 287 L HN 0.170 nan 8.230 nan 0.000 0.431 288 D N -1.113 119.309 120.400 0.037 0.000 2.104 288 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 288 D C 2.206 178.517 176.300 0.018 0.000 0.994 288 D CA 1.452 55.466 54.000 0.024 0.000 0.830 288 D CB -0.148 40.665 40.800 0.022 0.000 0.959 288 D HN 0.488 nan 8.370 nan 0.000 0.452 289 Q N -0.241 119.571 119.800 0.021 0.000 2.152 289 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 289 Q C 2.190 178.201 176.000 0.017 0.000 0.985 289 Q CA 0.893 56.703 55.803 0.010 0.000 0.863 289 Q CB -0.077 28.670 28.738 0.015 0.000 0.904 289 Q HN 0.385 nan 8.270 nan 0.000 0.422 290 L N 0.004 121.245 121.223 0.031 0.000 2.056 290 L HA -0.037 4.303 4.340 -0.000 0.000 0.202 290 L C 1.469 178.357 176.870 0.031 0.000 1.086 290 L CA 0.529 55.392 54.840 0.039 0.000 0.758 290 L CB -0.372 41.715 42.059 0.047 0.000 0.912 290 L HN 0.164 nan 8.230 nan 0.000 0.446 291 E N -0.309 119.907 120.200 0.026 0.000 3.976 291 E HA 0.340 4.690 4.350 -0.000 0.000 0.377 291 E C 0.112 176.722 176.600 0.016 0.000 1.526 291 E CA 0.373 56.785 56.400 0.021 0.000 2.100 291 E CB -0.006 29.705 29.700 0.017 0.000 1.275 291 E HN 0.318 nan 8.360 nan 0.000 0.764 292 G N 0.000 108.808 108.800 0.013 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.106 45.100 0.010 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925